Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo= read gfinput pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------- PtCl4-2 optimisation -------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 Pt 0.74303 0.2322 0. Cl 0.74303 2.5122 0. Cl 3.02303 0.2322 0. Cl -1.53697 0.2322 0. Cl 0.74303 -2.0478 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.28 estimate D2E/DX2 ! ! R2 R(1,3) 2.28 estimate D2E/DX2 ! ! R3 R(1,4) 2.28 estimate D2E/DX2 ! ! R4 R(1,5) 2.28 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A5 L(2,1,5,4,-1) 180.0 estimate D2E/DX2 ! ! A6 L(3,1,4,5,-1) 180.0 estimate D2E/DX2 ! ! A7 L(2,1,5,4,-2) 180.0 estimate D2E/DX2 ! ! A8 L(3,1,4,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D3 D(1,2,4,3) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.743034 0.232198 0.000000 2 17 0 0.743034 2.512198 0.000000 3 17 0 3.023034 0.232198 0.000000 4 17 0 -1.536966 0.232198 0.000000 5 17 0 0.743034 -2.047802 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.280000 0.000000 3 Cl 2.280000 3.224407 0.000000 4 Cl 2.280000 3.224407 4.560000 0.000000 5 Cl 2.280000 4.560000 3.224407 3.224407 0.000000 Stoichiometry Cl4Pt(2-) Framework group D4H[O(Pt),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.280000 0.000000 3 17 0 2.280000 0.000000 0.000000 4 17 0 -2.280000 0.000000 0.000000 5 17 0 0.000000 -2.280000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3900682 1.3900682 0.6950341 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 78 18 G and up 1 728.9394056 -0.16192680 0.00000000 2 320.6567800 -1320.28738520 0.00000000 2 52.8680174 -298.31781350 0.00000000 2 12.0280128 -87.58370650 0.00000000 2 3.5238913 -8.14932740 0.00000000 S - G 0 409.4437358 2.73342180 0.00000000 1 274.5419231 59.70243290 0.00000000 2 127.5658570 891.45895500 0.00000000 2 32.9036631 368.44676560 0.00000000 2 5.0593880 238.02630900 0.00000000 2 4.1506556 -107.05564540 0.00000000 P - G 0 466.1728892 1.88785680 0.00000000 1 120.7888259 76.01386290 0.00000000 2 36.4118791 343.55111160 0.00000000 2 5.6985408 119.49117860 0.00000000 D - G 0 249.5650763 2.93436780 0.00000000 1 126.6678585 59.33065710 0.00000000 2 63.1430586 452.44451940 0.00000000 2 17.9059470 210.47694790 0.00000000 2 4.2239373 58.62541120 0.00000000 F - G 0 121.8158799 3.95342530 0.00000000 1 60.8757030 53.85551820 0.00000000 2 31.4767147 247.43051330 0.00000000 2 9.8811751 127.81879760 0.00000000 2 2.7319874 15.37720460 0.00000000 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1614000000D+01 -0.3170893258D+00 0.5167000000D+00 -0.9989300976D+00 0.2651000000D+00 0.1891068720D+01 S 3 1.00 0.000000000000 0.2547000000D+01 -0.1473918279D+01 0.1614000000D+01 0.1911572361D+01 0.5167000000D+00 0.3922319741D+00 S 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2911000000D+01 -0.5247437995D+00 0.1836000000D+01 0.9671883990D+00 0.5982000000D+00 0.5438631994D+00 P 2 1.00 0.000000000000 0.6048000000D+00 -0.1061438262D+00 0.9960000000D-01 0.1038310256D+01 P 1 1.00 0.000000000000 0.2900000000D-01 0.1000000000D+01 D 2 1.00 0.000000000000 0.1243000000D+01 0.5598149886D+00 0.4271000000D+00 0.5511089887D+00 D 1 1.00 0.000000000000 0.1370000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 251 primitive gaussians, 100 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 540.8783933739 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3713 LenC2= 387 LenP2D= 2651. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 94 RedAO= T EigKep= 2.02D-02 NBF= 25 10 7 7 2 11 16 16 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 25 10 7 7 2 11 16 16 Defaulting to unpruned grid for atomic number 78. ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A1G) (B1G) (A1G) (EU) (EU) (A2G) (EU) (EU) (A2U) (B2U) (EG) (EG) (B2G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B2G) (EU) (EU) (EG) (EG) (A2U) (B2U) (EU) (EU) (A2G) (A1G) (EG) (EG) (B2G) Virtual (B1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (B2G) (EG) (EG) (B2G) (EU) (EU) (EG) (EG) (B2U) (A2U) (A1G) (EU) (EU) (B1G) (A2G) (A1G) (EU) (EU) (B1G) (B2U) (B1U) (A1U) (EG) (EG) (EU) (EU) (A1G) (A2G) (EU) (EU) (A2U) (B1G) (EG) (EG) (A1G) (EU) (EU) (B2G) (B1G) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=11344387. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -1960.09955888 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0450 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A1G) (B1G) (A1G) (EU) (EU) (A2U) (B2U) (EG) (EG) (A2G) (EU) (EU) (B2G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B2G) (EG) (EG) (EU) (EU) (A2U) (B2U) (EU) (EU) (A2G) (A1G) (B2G) (EG) (EG) Virtual (B1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (B2G) (EG) (EG) (B2G) (EU) (EU) (EG) (EG) (A2U) (B2U) (A1G) (EU) (EU) (B1G) (A1G) (A2G) (EU) (EU) (B1G) (B2U) (B1U) (A1U) (EG) (EG) (EU) (EU) (A1G) (A2G) (EU) (EU) (A2U) (B1G) (EG) (EG) (A1G) (EU) (EU) (B2G) (B1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.16506-101.16506-101.16504-101.16504 -9.09600 Alpha occ. eigenvalues -- -9.09600 -9.09595 -9.09595 -6.85674 -6.85671 Alpha occ. eigenvalues -- -6.85671 -6.85671 -6.85103 -6.85103 -6.85101 Alpha occ. eigenvalues -- -6.85101 -6.85049 -6.85048 -6.85048 -6.85046 Alpha occ. eigenvalues -- -3.60988 -1.84074 -1.84074 -1.79401 -0.46950 Alpha occ. eigenvalues -- -0.44864 -0.44484 -0.44484 -0.08953 -0.08722 Alpha occ. eigenvalues -- -0.06545 -0.01798 -0.01798 -0.01273 -0.01273 Alpha occ. eigenvalues -- 0.00607 0.03363 0.03672 0.03672 0.06050 Alpha occ. eigenvalues -- 0.07740 0.08380 0.09681 0.09681 Alpha virt. eigenvalues -- 0.25630 0.28917 0.30035 0.30035 0.36281 Alpha virt. eigenvalues -- 0.41963 0.57251 0.57251 0.65678 0.65763 Alpha virt. eigenvalues -- 0.69403 0.71539 0.71539 0.76337 0.78637 Alpha virt. eigenvalues -- 0.78637 0.79153 0.79153 0.83543 0.83793 Alpha virt. eigenvalues -- 0.83815 0.84193 0.84193 0.87422 0.88825 Alpha virt. eigenvalues -- 0.89841 1.02690 1.02690 1.14480 1.20983 Alpha virt. eigenvalues -- 1.22746 1.22791 1.22848 1.22848 1.23053 Alpha virt. eigenvalues -- 1.23053 1.25300 1.25578 1.26135 1.26135 Alpha virt. eigenvalues -- 1.26297 1.31786 1.37296 1.37296 1.43969 Alpha virt. eigenvalues -- 1.44902 1.44902 1.52832 1.70763 3.78969 Molecular Orbital Coefficients: 1 2 3 4 5 (EU)--O (EU)--O (B1G)--O (A1G)--O (EU)--O Eigenvalues -- -101.16506-101.16506-101.16504-101.16504 -9.09600 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00014 0.00000 2 2S 0.00000 0.00000 0.00000 0.00021 0.00000 3 3S 0.00000 0.00000 0.00000 -0.00376 0.00000 4 4PX -0.00021 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.00021 0.00000 0.00000 0.00109 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX -0.00231 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.00231 0.00000 0.00000 0.01199 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX -0.00047 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 -0.00047 0.00000 0.00000 0.00282 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 -0.00010 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 0.00005 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 0.00103 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 0.00070 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 0.70461 0.49824 0.49824 -0.20199 24 2S 0.00000 0.00897 0.00635 0.00634 0.72678 25 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 -0.00004 -0.00004 -0.00002 -0.00206 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 -0.00372 -0.00244 -0.00250 0.03023 29 3PX 0.00007 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00018 0.00014 0.00004 -0.00113 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 0.00362 0.00191 0.00259 -0.02058 33 4PX 0.00005 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00000 -0.00108 -0.00063 -0.00067 0.00564 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 -0.00005 -0.00004 -0.00003 0.00013 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 -0.00008 -0.00004 -0.00006 0.00021 40 5D-2 -0.00002 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.70461 0.00000 -0.49824 0.49824 0.00000 42 2S 0.00897 0.00000 -0.00635 0.00634 0.00000 43 2PX -0.00004 0.00000 0.00004 -0.00002 0.00000 44 2PY 0.00000 -0.00001 0.00000 0.00000 0.00006 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00372 0.00000 0.00244 -0.00250 0.00000 47 3PX 0.00018 0.00000 -0.00014 0.00004 0.00000 48 3PY 0.00000 0.00007 0.00000 0.00000 -0.00034 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00362 0.00000 -0.00191 0.00259 0.00000 51 4PX -0.00108 0.00000 0.00063 -0.00067 0.00000 52 4PY 0.00000 0.00005 0.00000 0.00000 -0.00026 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 -0.00005 0.00000 0.00004 -0.00003 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00008 0.00000 -0.00004 0.00006 0.00000 58 5D-2 0.00000 -0.00002 0.00000 0.00000 0.00009 59 4 Cl 1S -0.70461 0.00000 -0.49824 0.49824 0.00000 60 2S -0.00897 0.00000 -0.00635 0.00634 0.00000 61 2PX -0.00004 0.00000 -0.00004 0.00002 0.00000 62 2PY 0.00000 -0.00001 0.00000 0.00000 0.00006 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00372 0.00000 0.00244 -0.00250 0.00000 65 3PX 0.00018 0.00000 0.00014 -0.00004 0.00000 66 3PY 0.00000 0.00007 0.00000 0.00000 -0.00034 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.00362 0.00000 -0.00191 0.00259 0.00000 69 4PX -0.00108 0.00000 -0.00063 0.00067 0.00000 70 4PY 0.00000 0.00005 0.00000 0.00000 -0.00026 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00005 0.00000 0.00004 -0.00003 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00008 0.00000 -0.00004 0.00006 0.00000 76 5D-2 0.00000 0.00002 0.00000 0.00000 -0.00009 77 5 Cl 1S 0.00000 -0.70461 0.49824 0.49824 0.20199 78 2S 0.00000 -0.00897 0.00635 0.00634 -0.72678 79 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 -0.00004 0.00004 0.00002 -0.00206 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00372 -0.00244 -0.00250 -0.03023 83 3PX 0.00007 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00018 -0.00014 -0.00004 -0.00113 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 -0.00362 0.00191 0.00259 0.02058 87 4PX 0.00005 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 -0.00108 0.00063 0.00067 0.00564 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00005 -0.00004 -0.00003 -0.00013 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00008 -0.00004 -0.00006 -0.00021 94 5D-2 0.00002 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (EU)--O (B1G)--O (A1G)--O (B1G)--O (A1G)--O Eigenvalues -- -9.09600 -9.09595 -9.09595 -6.85674 -6.85671 1 1 Pt 1S 0.00000 0.00000 -0.00055 0.00000 -0.00032 2 2S 0.00000 0.00000 -0.00099 0.00000 -0.00185 3 3S 0.00000 0.00000 0.01938 0.00000 0.00243 4 4PX 0.00109 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.01199 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00282 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00053 0.00000 -0.00003 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 -0.00012 0.00000 0.00076 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 -0.00510 0.00000 -0.00306 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 -0.00345 0.00000 -0.01092 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 -0.14285 -0.14285 -0.00049 -0.00046 24 2S 0.00000 0.51384 0.51392 0.00179 0.00177 25 2PX 0.00006 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 -0.00143 -0.00152 0.49521 0.49532 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 0.02039 0.02063 -0.00050 0.00013 29 3PX -0.00034 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 -0.00091 -0.00042 0.01563 0.01493 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 -0.01104 -0.01441 -0.00406 -0.00182 33 4PX -0.00026 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00000 0.00334 0.00356 -0.00213 -0.00329 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00014 0.00007 0.00016 0.00025 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00008 0.00015 0.00059 0.00023 40 5D-2 0.00009 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S -0.20199 0.14285 -0.14285 0.00049 -0.00046 42 2S 0.72678 -0.51384 0.51392 -0.00179 0.00177 43 2PX -0.00206 0.00143 -0.00152 -0.49521 0.49532 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.03023 -0.02039 0.02063 0.00050 0.00013 47 3PX -0.00113 0.00091 -0.00042 -0.01563 0.01493 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.02058 0.01104 -0.01441 0.00406 -0.00182 51 4PX 0.00564 -0.00334 0.00356 0.00213 -0.00329 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00013 -0.00014 0.00007 -0.00016 0.00025 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.00021 0.00008 -0.00015 0.00059 -0.00023 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.20199 0.14285 -0.14285 0.00049 -0.00046 60 2S -0.72678 -0.51384 0.51392 -0.00179 0.00177 61 2PX -0.00206 -0.00143 0.00152 0.49521 -0.49532 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S -0.03023 -0.02039 0.02063 0.00050 0.00013 65 3PX -0.00113 -0.00091 0.00042 0.01563 -0.01493 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.02058 0.01104 -0.01441 0.00406 -0.00182 69 4PX 0.00564 0.00334 -0.00356 -0.00213 0.00329 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 -0.00013 -0.00014 0.00007 -0.00016 0.00025 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00021 0.00008 -0.00015 0.00059 -0.00023 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 -0.14285 -0.14285 -0.00049 -0.00046 78 2S 0.00000 0.51384 0.51392 0.00179 0.00177 79 2PX 0.00006 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00143 0.00152 -0.49521 -0.49532 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.02039 0.02063 -0.00050 0.00013 83 3PX -0.00034 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00091 0.00042 -0.01563 -0.01493 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 -0.01104 -0.01441 -0.00406 -0.00182 87 4PX -0.00026 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 -0.00334 -0.00356 0.00213 0.00329 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00014 0.00007 0.00016 0.00025 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00008 0.00015 0.00059 0.00023 94 5D-2 -0.00009 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (EU)--O (EU)--O (A2U)--O (B2U)--O (EG)--O Eigenvalues -- -6.85671 -6.85671 -6.85103 -6.85103 -6.85101 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX -0.00082 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.00082 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00018 0.00000 0.00000 7 5PX -0.00554 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.00554 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00125 0.00000 0.00000 10 6PX 0.00207 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00207 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00210 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 -0.00014 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 0.00121 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 Cl 1S 0.00000 -0.00069 0.00000 0.00000 0.00000 24 2S 0.00000 0.00235 0.00000 0.00000 0.00000 25 2PX 0.00097 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.70046 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.49547 0.49547 0.00000 28 3S 0.00000 -0.00135 0.00000 0.00000 0.00000 29 3PX 0.00036 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.02139 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.01447 0.01445 0.00000 32 4S 0.00000 0.00335 0.00000 0.00000 0.00000 33 4PX -0.00087 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00000 -0.00888 0.00000 0.00000 0.00000 35 4PZ 0.00000 0.00000 -0.00456 -0.00432 0.00000 36 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00002 38 5D-1 0.00000 0.00000 -0.00008 -0.00008 0.00000 39 5D+2 0.00000 0.00003 0.00000 0.00000 0.00000 40 5D-2 0.00011 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S -0.00069 0.00000 0.00000 0.00000 0.00000 42 2S 0.00235 0.00000 0.00000 0.00000 0.00000 43 2PX 0.70046 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00097 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.49547 -0.49547 0.70074 46 3S -0.00135 0.00000 0.00000 0.00000 0.00000 47 3PX 0.02139 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00036 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.01447 -0.01445 0.02024 50 4S 0.00335 0.00000 0.00000 0.00000 0.00000 51 4PX -0.00888 0.00000 0.00000 0.00000 0.00000 52 4PY 0.00000 -0.00087 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 -0.00456 0.00432 -0.00601 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 -0.00008 0.00008 -0.00004 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.00003 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00011 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00069 0.00000 0.00000 0.00000 0.00000 60 2S -0.00235 0.00000 0.00000 0.00000 0.00000 61 2PX 0.70046 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00097 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.49547 -0.49547 -0.70074 64 3S 0.00135 0.00000 0.00000 0.00000 0.00000 65 3PX 0.02139 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00036 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.01447 -0.01445 -0.02024 68 4S -0.00335 0.00000 0.00000 0.00000 0.00000 69 4PX -0.00888 0.00000 0.00000 0.00000 0.00000 70 4PY 0.00000 -0.00087 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.00456 0.00432 0.00601 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00008 -0.00008 -0.00004 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00003 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 -0.00011 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00069 0.00000 0.00000 0.00000 78 2S 0.00000 -0.00235 0.00000 0.00000 0.00000 79 2PX 0.00097 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.70046 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.49547 0.49547 0.00000 82 3S 0.00000 0.00135 0.00000 0.00000 0.00000 83 3PX 0.00036 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.02139 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.01447 0.01445 0.00000 86 4S 0.00000 -0.00335 0.00000 0.00000 0.00000 87 4PX -0.00087 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 -0.00888 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 -0.00456 -0.00432 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00002 92 5D-1 0.00000 0.00000 0.00008 0.00008 0.00000 93 5D+2 0.00000 -0.00003 0.00000 0.00000 0.00000 94 5D-2 -0.00011 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (EG)--O (A2G)--O (EU)--O (EU)--O (B2G)--O Eigenvalues -- -6.85101 -6.85049 -6.85048 -6.85048 -6.85046 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.00010 0.00000 5 4PY 0.00000 0.00000 -0.00010 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00253 0.00000 8 5PY 0.00000 0.00000 -0.00253 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00236 0.00000 11 6PY 0.00000 0.00000 0.00236 0.00000 0.00000 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 -0.00014 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 0.00021 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 0.00121 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 -0.00018 23 2 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00006 0.00000 0.00000 25 2PX 0.00000 0.49542 0.00000 0.70068 0.49553 26 2PY 0.00000 0.00000 -0.00108 0.00000 0.00000 27 2PZ 0.70074 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 -0.00085 0.00000 0.00000 29 3PX 0.00000 0.01477 0.00000 0.02056 0.01409 30 3PY 0.00000 0.00000 0.00037 0.00000 0.00000 31 3PZ 0.02024 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.00190 0.00000 0.00000 33 4PX 0.00000 -0.00537 0.00000 -0.00634 -0.00322 34 4PY 0.00000 0.00000 -0.00206 0.00000 0.00000 35 4PZ -0.00601 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 -0.00018 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00004 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 -0.00003 0.00000 0.00000 40 5D-2 0.00000 0.00006 0.00000 -0.00016 -0.00024 41 3 Cl 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 42 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 43 2PX 0.00000 0.00000 0.00000 -0.00108 0.00000 44 2PY 0.00000 -0.49542 0.70068 0.00000 0.49553 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.00085 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00037 0.00000 48 3PY 0.00000 -0.01477 0.02056 0.00000 0.01409 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00190 0.00000 51 4PX 0.00000 0.00000 0.00000 -0.00206 0.00000 52 4PY 0.00000 0.00537 -0.00634 0.00000 -0.00322 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 -0.00018 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00002 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00003 0.00000 58 5D-2 0.00000 -0.00006 -0.00016 0.00000 -0.00024 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00002 0.00000 60 2S 0.00000 0.00000 0.00000 0.00006 0.00000 61 2PX 0.00000 0.00000 0.00000 -0.00108 0.00000 62 2PY 0.00000 0.49542 0.70068 0.00000 -0.49553 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00085 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00037 0.00000 66 3PY 0.00000 0.01477 0.02056 0.00000 -0.01409 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 -0.00190 0.00000 69 4PX 0.00000 0.00000 0.00000 -0.00206 0.00000 70 4PY 0.00000 -0.00537 -0.00634 0.00000 0.00322 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00018 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00002 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 -0.00003 0.00000 76 5D-2 0.00000 -0.00006 0.00016 0.00000 -0.00024 77 5 Cl 1S 0.00000 0.00000 0.00002 0.00000 0.00000 78 2S 0.00000 0.00000 0.00006 0.00000 0.00000 79 2PX 0.00000 -0.49542 0.00000 0.70068 -0.49553 80 2PY 0.00000 0.00000 -0.00108 0.00000 0.00000 81 2PZ -0.70074 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00085 0.00000 0.00000 83 3PX 0.00000 -0.01477 0.00000 0.02056 -0.01409 84 3PY 0.00000 0.00000 0.00037 0.00000 0.00000 85 3PZ -0.02024 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 -0.00190 0.00000 0.00000 87 4PX 0.00000 0.00537 0.00000 -0.00634 0.00322 88 4PY 0.00000 0.00000 -0.00206 0.00000 0.00000 89 4PZ 0.00601 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00018 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 -0.00004 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00003 0.00000 0.00000 94 5D-2 0.00000 0.00006 0.00000 0.00016 -0.00024 21 22 23 24 25 (A1G)--O (EU)--O (EU)--O (A2U)--O (A1G)--O Eigenvalues -- -3.60988 -1.84074 -1.84074 -1.79401 -0.46950 1 1 Pt 1S -0.01231 0.00000 0.00000 0.00000 0.06717 2 2S 1.00923 0.00000 0.00000 0.00000 -0.10011 3 3S -0.03687 0.00000 0.00000 0.00000 0.09847 4 4PX 0.00000 0.99679 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.99679 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.99756 0.00000 7 5PX 0.00000 0.00612 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00612 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.01124 0.00000 10 6PX 0.00000 -0.00147 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 -0.00147 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 -0.00195 0.00000 13 7D 0 -0.01106 0.00000 0.00000 0.00000 -0.07184 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 0.01555 0.00000 0.00000 0.00000 -0.03648 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 Cl 1S -0.00002 0.00000 0.00091 0.00000 0.04053 24 2S -0.00062 0.00000 -0.00415 0.00000 -0.18260 25 2PX 0.00000 -0.00040 0.00000 0.00000 0.00000 26 2PY 0.00061 0.00000 0.00397 0.00000 0.01365 27 2PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 28 3S -0.00296 0.00000 0.00697 0.00000 0.36122 29 3PX 0.00000 0.00074 0.00000 0.00000 0.00000 30 3PY -0.00189 0.00000 -0.00936 0.00000 -0.03299 31 3PZ 0.00000 0.00000 0.00000 0.00075 0.00000 32 4S 0.01621 0.00000 0.00225 0.00000 0.12712 33 4PX 0.00000 0.00067 0.00000 0.00000 0.00000 34 4PY -0.00512 0.00000 -0.00037 0.00000 0.00525 35 4PZ 0.00000 0.00000 0.00000 0.00027 0.00000 36 5D 0 -0.00052 0.00000 -0.00222 0.00000 -0.00444 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 -0.00113 0.00000 39 5D+2 -0.00053 0.00000 -0.00384 0.00000 -0.00729 40 5D-2 0.00000 -0.00115 0.00000 0.00000 0.00000 41 3 Cl 1S -0.00002 0.00091 0.00000 0.00000 0.04053 42 2S -0.00062 -0.00415 0.00000 0.00000 -0.18260 43 2PX 0.00061 0.00397 0.00000 0.00000 0.01365 44 2PY 0.00000 0.00000 -0.00040 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 46 3S -0.00296 0.00697 0.00000 0.00000 0.36122 47 3PX -0.00189 -0.00936 0.00000 0.00000 -0.03299 48 3PY 0.00000 0.00000 0.00074 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00075 0.00000 50 4S 0.01621 0.00225 0.00000 0.00000 0.12712 51 4PX -0.00512 -0.00037 0.00000 0.00000 0.00525 52 4PY 0.00000 0.00000 0.00067 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00027 0.00000 54 5D 0 -0.00052 -0.00222 0.00000 0.00000 -0.00444 55 5D+1 0.00000 0.00000 0.00000 -0.00113 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00053 0.00384 0.00000 0.00000 0.00729 58 5D-2 0.00000 0.00000 -0.00115 0.00000 0.00000 59 4 Cl 1S -0.00002 -0.00091 0.00000 0.00000 0.04053 60 2S -0.00062 0.00415 0.00000 0.00000 -0.18260 61 2PX -0.00061 0.00397 0.00000 0.00000 -0.01365 62 2PY 0.00000 0.00000 -0.00040 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 64 3S -0.00296 -0.00697 0.00000 0.00000 0.36122 65 3PX 0.00189 -0.00936 0.00000 0.00000 0.03299 66 3PY 0.00000 0.00000 0.00074 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00075 0.00000 68 4S 0.01621 -0.00225 0.00000 0.00000 0.12712 69 4PX 0.00512 -0.00037 0.00000 0.00000 -0.00525 70 4PY 0.00000 0.00000 0.00067 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00027 0.00000 72 5D 0 -0.00052 0.00222 0.00000 0.00000 -0.00444 73 5D+1 0.00000 0.00000 0.00000 0.00113 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00053 -0.00384 0.00000 0.00000 0.00729 76 5D-2 0.00000 0.00000 0.00115 0.00000 0.00000 77 5 Cl 1S -0.00002 0.00000 -0.00091 0.00000 0.04053 78 2S -0.00062 0.00000 0.00415 0.00000 -0.18260 79 2PX 0.00000 -0.00040 0.00000 0.00000 0.00000 80 2PY -0.00061 0.00000 0.00397 0.00000 -0.01365 81 2PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 82 3S -0.00296 0.00000 -0.00697 0.00000 0.36122 83 3PX 0.00000 0.00074 0.00000 0.00000 0.00000 84 3PY 0.00189 0.00000 -0.00936 0.00000 0.03299 85 3PZ 0.00000 0.00000 0.00000 0.00075 0.00000 86 4S 0.01621 0.00000 -0.00225 0.00000 0.12712 87 4PX 0.00000 0.00067 0.00000 0.00000 0.00000 88 4PY 0.00512 0.00000 -0.00037 0.00000 -0.00525 89 4PZ 0.00000 0.00000 0.00000 0.00027 0.00000 90 5D 0 -0.00052 0.00000 0.00222 0.00000 -0.00444 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00113 0.00000 93 5D+2 -0.00053 0.00000 0.00384 0.00000 -0.00729 94 5D-2 0.00000 0.00115 0.00000 0.00000 0.00000 26 27 28 29 30 (B1G)--O (EU)--O (EU)--O (A1G)--O (B1G)--O Eigenvalues -- -0.44864 -0.44484 -0.44484 -0.08953 -0.08722 1 1 Pt 1S 0.00000 0.00000 0.00000 -0.15429 0.00000 2 2S 0.00000 0.00000 0.00000 0.20547 0.00000 3 3S 0.00000 0.00000 0.00000 -0.20649 0.00000 4 4PX 0.00000 0.00000 -0.08168 0.00000 0.00000 5 4PY 0.00000 -0.08168 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.05009 0.00000 0.00000 8 5PY 0.00000 0.05009 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 -0.00473 0.00000 0.00000 11 6PY 0.00000 -0.00473 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.27473 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 -0.13773 0.00000 0.00000 0.00000 0.53590 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.07599 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 -0.07065 0.00000 0.00000 0.00000 0.15661 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.04185 0.05964 0.00000 0.00981 0.00737 24 2S -0.18901 -0.27083 0.00000 -0.04730 -0.03599 25 2PX 0.00000 0.00000 -0.00379 0.00000 0.00000 26 2PY 0.00958 0.00958 0.00000 -0.11501 -0.10746 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.37246 0.52583 0.00000 0.08176 0.05992 29 3PX 0.00000 0.00000 0.00926 0.00000 0.00000 30 3PY -0.02379 -0.02435 0.00000 0.28403 0.26752 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.13676 0.23184 0.00000 0.12478 0.11478 33 4PX 0.00000 0.00000 -0.00330 0.00000 0.00000 34 4PY 0.01637 0.00210 0.00000 0.13223 0.09872 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 -0.00331 -0.00467 0.00000 0.00987 0.00908 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 -0.00733 -0.00887 0.00000 0.01424 0.01828 40 5D-2 0.00000 0.00000 -0.00122 0.00000 0.00000 41 3 Cl 1S -0.04185 0.00000 0.05964 0.00981 -0.00737 42 2S 0.18901 0.00000 -0.27083 -0.04730 0.03599 43 2PX -0.00958 0.00000 0.00958 -0.11501 0.10746 44 2PY 0.00000 -0.00379 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.37246 0.00000 0.52583 0.08176 -0.05992 47 3PX 0.02379 0.00000 -0.02435 0.28403 -0.26752 48 3PY 0.00000 0.00926 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.13676 0.00000 0.23184 0.12478 -0.11478 51 4PX -0.01637 0.00000 0.00210 0.13223 -0.09872 52 4PY 0.00000 -0.00330 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00331 0.00000 -0.00467 0.00987 -0.00908 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.00733 0.00000 0.00887 -0.01424 0.01828 58 5D-2 0.00000 -0.00122 0.00000 0.00000 0.00000 59 4 Cl 1S -0.04185 0.00000 -0.05964 0.00981 -0.00737 60 2S 0.18901 0.00000 0.27083 -0.04730 0.03599 61 2PX 0.00958 0.00000 0.00958 0.11501 -0.10746 62 2PY 0.00000 -0.00379 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S -0.37246 0.00000 -0.52583 0.08176 -0.05992 65 3PX -0.02379 0.00000 -0.02435 -0.28403 0.26752 66 3PY 0.00000 0.00926 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.13676 0.00000 -0.23184 0.12478 -0.11478 69 4PX 0.01637 0.00000 0.00210 -0.13223 0.09872 70 4PY 0.00000 -0.00330 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00331 0.00000 0.00467 0.00987 -0.00908 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00733 0.00000 -0.00887 -0.01424 0.01828 76 5D-2 0.00000 0.00122 0.00000 0.00000 0.00000 77 5 Cl 1S 0.04185 -0.05964 0.00000 0.00981 0.00737 78 2S -0.18901 0.27083 0.00000 -0.04730 -0.03599 79 2PX 0.00000 0.00000 -0.00379 0.00000 0.00000 80 2PY -0.00958 0.00958 0.00000 0.11501 0.10746 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.37246 -0.52583 0.00000 0.08176 0.05992 83 3PX 0.00000 0.00000 0.00926 0.00000 0.00000 84 3PY 0.02379 -0.02435 0.00000 -0.28403 -0.26752 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.13676 -0.23184 0.00000 0.12478 0.11478 87 4PX 0.00000 0.00000 -0.00330 0.00000 0.00000 88 4PY -0.01637 0.00210 0.00000 -0.13223 -0.09872 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 -0.00331 0.00467 0.00000 0.00987 0.00908 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 -0.00733 0.00887 0.00000 0.01424 0.01828 94 5D-2 0.00000 0.00000 0.00122 0.00000 0.00000 31 32 33 34 35 (B2G)--O (EG)--O (EG)--O (EU)--O (EU)--O Eigenvalues -- -0.06545 -0.01798 -0.01798 -0.01273 -0.01273 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.15164 5 4PY 0.00000 0.00000 0.00000 0.15164 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.13312 8 5PY 0.00000 0.00000 0.00000 -0.13312 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.04399 11 6PY 0.00000 0.00000 0.00000 0.04399 0.00000 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 0.52312 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.52312 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.55560 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 0.14093 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.14093 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.16026 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 0.00000 0.00000 0.00480 0.00000 24 2S 0.00000 0.00000 0.00000 -0.02139 0.00000 25 2PX -0.09397 0.00000 0.00000 0.00000 0.08907 26 2PY 0.00000 0.00000 0.00000 -0.16861 0.00000 27 2PZ 0.00000 0.00000 -0.14687 0.00000 0.00000 28 3S 0.00000 0.00000 0.00000 0.04727 0.00000 29 3PX 0.23387 0.00000 0.00000 0.00000 -0.22394 30 3PY 0.00000 0.00000 0.00000 0.42069 0.00000 31 3PZ 0.00000 0.00000 0.36831 0.00000 0.00000 32 4S 0.00000 0.00000 0.00000 0.05265 0.00000 33 4PX 0.10590 0.00000 0.00000 0.00000 -0.11917 34 4PY 0.00000 0.00000 0.00000 0.23569 0.00000 35 4PZ 0.00000 0.00000 0.19680 0.00000 0.00000 36 5D 0 0.00000 0.00000 0.00000 0.00722 0.00000 37 5D+1 0.00000 0.00475 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 -0.01954 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00000 0.00861 0.00000 40 5D-2 -0.01918 0.00000 0.00000 0.00000 0.00878 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00480 42 2S 0.00000 0.00000 0.00000 0.00000 -0.02139 43 2PX 0.00000 0.00000 0.00000 0.00000 -0.16861 44 2PY -0.09397 0.00000 0.00000 0.08907 0.00000 45 2PZ 0.00000 -0.14687 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 0.00000 0.04727 47 3PX 0.00000 0.00000 0.00000 0.00000 0.42069 48 3PY 0.23387 0.00000 0.00000 -0.22394 0.00000 49 3PZ 0.00000 0.36831 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.05265 51 4PX 0.00000 0.00000 0.00000 0.00000 0.23569 52 4PY 0.10590 0.00000 0.00000 -0.11917 0.00000 53 4PZ 0.00000 0.19680 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00722 55 5D+1 0.00000 -0.01954 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00475 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 -0.00861 58 5D-2 -0.01918 0.00000 0.00000 0.00878 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00480 60 2S 0.00000 0.00000 0.00000 0.00000 0.02139 61 2PX 0.00000 0.00000 0.00000 0.00000 -0.16861 62 2PY 0.09397 0.00000 0.00000 0.08907 0.00000 63 2PZ 0.00000 0.14687 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 -0.04727 65 3PX 0.00000 0.00000 0.00000 0.00000 0.42069 66 3PY -0.23387 0.00000 0.00000 -0.22394 0.00000 67 3PZ 0.00000 -0.36831 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 -0.05265 69 4PX 0.00000 0.00000 0.00000 0.00000 0.23569 70 4PY -0.10590 0.00000 0.00000 -0.11917 0.00000 71 4PZ 0.00000 -0.19680 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 -0.00722 73 5D+1 0.00000 -0.01954 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00475 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00861 76 5D-2 -0.01918 0.00000 0.00000 -0.00878 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 -0.00480 0.00000 78 2S 0.00000 0.00000 0.00000 0.02139 0.00000 79 2PX 0.09397 0.00000 0.00000 0.00000 0.08907 80 2PY 0.00000 0.00000 0.00000 -0.16861 0.00000 81 2PZ 0.00000 0.00000 0.14687 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 -0.04727 0.00000 83 3PX -0.23387 0.00000 0.00000 0.00000 -0.22394 84 3PY 0.00000 0.00000 0.00000 0.42069 0.00000 85 3PZ 0.00000 0.00000 -0.36831 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 -0.05265 0.00000 87 4PX -0.10590 0.00000 0.00000 0.00000 -0.11917 88 4PY 0.00000 0.00000 0.00000 0.23569 0.00000 89 4PZ 0.00000 0.00000 -0.19680 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 -0.00722 0.00000 91 5D+1 0.00000 0.00475 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 -0.01954 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 -0.00861 0.00000 94 5D-2 -0.01918 0.00000 0.00000 0.00000 -0.00878 36 37 38 39 40 (A2U)--O (B2U)--O (EU)--O (EU)--O (A2G)--O Eigenvalues -- 0.00607 0.03363 0.03672 0.03672 0.06050 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.04894 0.00000 5 4PY 0.00000 0.00000 0.04894 0.00000 0.00000 6 4PZ -0.07108 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.03943 0.00000 8 5PY 0.00000 0.00000 -0.03943 0.00000 0.00000 9 5PZ 0.07634 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.11800 0.00000 11 6PY 0.00000 0.00000 0.11800 0.00000 0.00000 12 6PZ 0.07913 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 Cl 1S 0.00000 0.00000 -0.00355 0.00000 0.00000 24 2S 0.00000 0.00000 0.01607 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 -0.17510 -0.14865 26 2PY 0.00000 0.00000 -0.09952 0.00000 0.00000 27 2PZ -0.13180 -0.14202 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 -0.03476 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.44405 0.37949 30 3PY 0.00000 0.00000 0.25365 0.00000 0.00000 31 3PZ 0.33218 0.35894 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 -0.03938 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.26677 0.22893 34 4PY 0.00000 0.00000 0.14649 0.00000 0.00000 35 4PZ 0.18857 0.22211 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 0.00079 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00736 -0.00288 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.01034 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 -0.00197 0.00116 41 3 Cl 1S 0.00000 0.00000 0.00000 -0.00355 0.00000 42 2S 0.00000 0.00000 0.00000 0.01607 0.00000 43 2PX 0.00000 0.00000 0.00000 -0.09952 0.00000 44 2PY 0.00000 0.00000 -0.17510 0.00000 0.14865 45 2PZ -0.13180 0.14202 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.03476 0.00000 47 3PX 0.00000 0.00000 0.00000 0.25365 0.00000 48 3PY 0.00000 0.00000 0.44405 0.00000 -0.37949 49 3PZ 0.33218 -0.35894 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 -0.03938 0.00000 51 4PX 0.00000 0.00000 0.00000 0.14649 0.00000 52 4PY 0.00000 0.00000 0.26677 0.00000 -0.22893 53 4PZ 0.18857 -0.22211 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00079 0.00000 55 5D+1 -0.00736 0.00288 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 -0.01034 0.00000 58 5D-2 0.00000 0.00000 -0.00197 0.00000 -0.00116 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00355 0.00000 60 2S 0.00000 0.00000 0.00000 -0.01607 0.00000 61 2PX 0.00000 0.00000 0.00000 -0.09952 0.00000 62 2PY 0.00000 0.00000 -0.17510 0.00000 -0.14865 63 2PZ -0.13180 0.14202 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.03476 0.00000 65 3PX 0.00000 0.00000 0.00000 0.25365 0.00000 66 3PY 0.00000 0.00000 0.44405 0.00000 0.37949 67 3PZ 0.33218 -0.35894 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.03938 0.00000 69 4PX 0.00000 0.00000 0.00000 0.14649 0.00000 70 4PY 0.00000 0.00000 0.26677 0.00000 0.22893 71 4PZ 0.18857 -0.22211 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 -0.00079 0.00000 73 5D+1 0.00736 -0.00288 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.01034 0.00000 76 5D-2 0.00000 0.00000 0.00197 0.00000 -0.00116 77 5 Cl 1S 0.00000 0.00000 0.00355 0.00000 0.00000 78 2S 0.00000 0.00000 -0.01607 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 -0.17510 0.14865 80 2PY 0.00000 0.00000 -0.09952 0.00000 0.00000 81 2PZ -0.13180 -0.14202 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.03476 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.44405 -0.37949 84 3PY 0.00000 0.00000 0.25365 0.00000 0.00000 85 3PZ 0.33218 0.35894 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.03938 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.26677 -0.22893 88 4PY 0.00000 0.00000 0.14649 0.00000 0.00000 89 4PZ 0.18857 0.22211 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 -0.00079 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00736 0.00288 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 -0.01034 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00197 0.00116 41 42 43 44 45 (A1G)--O (B2G)--O (EG)--O (EG)--O (B1G)--V Eigenvalues -- 0.07740 0.08380 0.09681 0.09681 0.25630 1 1 Pt 1S 0.12398 0.00000 0.00000 0.00000 0.00000 2 2S -0.17177 0.00000 0.00000 0.00000 0.00000 3 3S 0.26005 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.79176 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.72714 0.00000 15 7D-1 0.00000 0.00000 0.72714 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.75851 17 7D-2 0.00000 0.70976 0.00000 0.00000 0.00000 18 8D 0 0.22033 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.19780 0.00000 20 8D-1 0.00000 0.00000 0.19780 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.50264 22 8D-2 0.00000 0.21450 0.00000 0.00000 0.00000 23 2 Cl 1S -0.00135 0.00000 0.00000 0.00000 0.01042 24 2S 0.00516 0.00000 0.00000 0.00000 -0.04989 25 2PX 0.00000 0.09592 0.00000 0.00000 0.00000 26 2PY 0.02017 0.00000 0.00000 0.00000 0.09571 27 2PZ 0.00000 0.00000 0.13332 0.00000 0.00000 28 3S -0.01660 0.00000 0.00000 0.00000 0.09609 29 3PX 0.00000 -0.24234 0.00000 0.00000 0.00000 30 3PY -0.04991 0.00000 0.00000 0.00000 -0.24384 31 3PZ 0.00000 0.00000 -0.33892 0.00000 0.00000 32 4S 0.00649 0.00000 0.00000 0.00000 0.27892 33 4PX 0.00000 -0.19812 0.00000 0.00000 0.00000 34 4PY -0.05833 0.00000 0.00000 0.00000 -0.39591 35 4PZ 0.00000 0.00000 -0.25629 0.00000 0.00000 36 5D 0 0.00866 0.00000 0.00000 0.00000 0.01699 37 5D+1 0.00000 0.00000 0.00000 0.00322 0.00000 38 5D-1 0.00000 0.00000 -0.02200 0.00000 0.00000 39 5D+2 0.00527 0.00000 0.00000 0.00000 0.02858 40 5D-2 0.00000 -0.01660 0.00000 0.00000 0.00000 41 3 Cl 1S -0.00135 0.00000 0.00000 0.00000 -0.01042 42 2S 0.00516 0.00000 0.00000 0.00000 0.04989 43 2PX 0.02017 0.00000 0.00000 0.00000 -0.09571 44 2PY 0.00000 0.09592 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.13332 0.00000 46 3S -0.01660 0.00000 0.00000 0.00000 -0.09609 47 3PX -0.04991 0.00000 0.00000 0.00000 0.24384 48 3PY 0.00000 -0.24234 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.33892 0.00000 50 4S 0.00649 0.00000 0.00000 0.00000 -0.27892 51 4PX -0.05833 0.00000 0.00000 0.00000 0.39591 52 4PY 0.00000 -0.19812 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 -0.25629 0.00000 54 5D 0 0.00866 0.00000 0.00000 0.00000 -0.01699 55 5D+1 0.00000 0.00000 0.00000 -0.02200 0.00000 56 5D-1 0.00000 0.00000 0.00322 0.00000 0.00000 57 5D+2 -0.00527 0.00000 0.00000 0.00000 0.02858 58 5D-2 0.00000 -0.01660 0.00000 0.00000 0.00000 59 4 Cl 1S -0.00135 0.00000 0.00000 0.00000 -0.01042 60 2S 0.00516 0.00000 0.00000 0.00000 0.04989 61 2PX -0.02017 0.00000 0.00000 0.00000 0.09571 62 2PY 0.00000 -0.09592 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.13332 0.00000 64 3S -0.01660 0.00000 0.00000 0.00000 -0.09609 65 3PX 0.04991 0.00000 0.00000 0.00000 -0.24384 66 3PY 0.00000 0.24234 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.33892 0.00000 68 4S 0.00649 0.00000 0.00000 0.00000 -0.27892 69 4PX 0.05833 0.00000 0.00000 0.00000 -0.39591 70 4PY 0.00000 0.19812 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.25629 0.00000 72 5D 0 0.00866 0.00000 0.00000 0.00000 -0.01699 73 5D+1 0.00000 0.00000 0.00000 -0.02200 0.00000 74 5D-1 0.00000 0.00000 0.00322 0.00000 0.00000 75 5D+2 -0.00527 0.00000 0.00000 0.00000 0.02858 76 5D-2 0.00000 -0.01660 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00135 0.00000 0.00000 0.00000 0.01042 78 2S 0.00516 0.00000 0.00000 0.00000 -0.04989 79 2PX 0.00000 -0.09592 0.00000 0.00000 0.00000 80 2PY -0.02017 0.00000 0.00000 0.00000 -0.09571 81 2PZ 0.00000 0.00000 -0.13332 0.00000 0.00000 82 3S -0.01660 0.00000 0.00000 0.00000 0.09609 83 3PX 0.00000 0.24234 0.00000 0.00000 0.00000 84 3PY 0.04991 0.00000 0.00000 0.00000 0.24384 85 3PZ 0.00000 0.00000 0.33892 0.00000 0.00000 86 4S 0.00649 0.00000 0.00000 0.00000 0.27892 87 4PX 0.00000 0.19812 0.00000 0.00000 0.00000 88 4PY 0.05833 0.00000 0.00000 0.00000 0.39591 89 4PZ 0.00000 0.00000 0.25629 0.00000 0.00000 90 5D 0 0.00866 0.00000 0.00000 0.00000 0.01699 91 5D+1 0.00000 0.00000 0.00000 0.00322 0.00000 92 5D-1 0.00000 0.00000 -0.02200 0.00000 0.00000 93 5D+2 0.00527 0.00000 0.00000 0.00000 0.02858 94 5D-2 0.00000 -0.01660 0.00000 0.00000 0.00000 46 47 48 49 50 (A2U)--V (EU)--V (EU)--V (A1G)--V (A2U)--V Eigenvalues -- 0.28917 0.30035 0.30035 0.36281 0.41963 1 1 Pt 1S 0.00000 0.00000 0.00000 0.28303 0.00000 2 2S 0.00000 0.00000 0.00000 -0.35576 0.00000 3 3S 0.00000 0.00000 0.00000 2.09410 0.00000 4 4PX 0.00000 0.00000 -0.02795 0.00000 0.00000 5 4PY 0.00000 -0.02795 0.00000 0.00000 0.00000 6 4PZ -0.03540 0.00000 0.00000 0.00000 -0.23565 7 5PX 0.00000 0.00000 -0.32031 0.00000 0.00000 8 5PY 0.00000 -0.32031 0.00000 0.00000 0.00000 9 5PZ -0.16356 0.00000 0.00000 0.00000 1.38492 10 6PX 0.00000 0.00000 1.53047 0.00000 0.00000 11 6PY 0.00000 1.53047 0.00000 0.00000 0.00000 12 6PZ 1.21011 0.00000 0.00000 0.00000 -0.58708 13 7D 0 0.00000 0.00000 0.00000 -0.36107 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 -0.29436 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 Cl 1S 0.00000 -0.01016 0.00000 -0.01708 0.00000 24 2S 0.00000 0.05329 0.00000 0.08159 0.00000 25 2PX 0.00000 0.00000 0.03957 0.00000 0.00000 26 2PY 0.00000 0.02905 0.00000 -0.05738 0.00000 27 2PZ 0.04488 0.00000 0.00000 0.00000 0.03480 28 3S 0.00000 -0.07630 0.00000 -0.16120 0.00000 29 3PX 0.00000 0.00000 -0.09569 0.00000 0.00000 30 3PY 0.00000 -0.07396 0.00000 0.13029 0.00000 31 3PZ -0.11390 0.00000 0.00000 0.00000 -0.09287 32 4S 0.00000 -0.38609 0.00000 -0.51660 0.00000 33 4PX 0.00000 0.00000 -0.17915 0.00000 0.00000 34 4PY 0.00000 -0.13900 0.00000 0.47464 0.00000 35 4PZ -0.15519 0.00000 0.00000 0.00000 -0.14065 36 5D 0 0.00000 0.00908 0.00000 -0.01388 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00329 0.00000 0.00000 0.00000 -0.05149 39 5D+2 0.00000 0.00666 0.00000 -0.03232 0.00000 40 5D-2 0.00000 0.00000 -0.00021 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.01016 -0.01708 0.00000 42 2S 0.00000 0.00000 0.05329 0.08159 0.00000 43 2PX 0.00000 0.00000 0.02905 -0.05738 0.00000 44 2PY 0.00000 0.03957 0.00000 0.00000 0.00000 45 2PZ 0.04488 0.00000 0.00000 0.00000 0.03480 46 3S 0.00000 0.00000 -0.07630 -0.16120 0.00000 47 3PX 0.00000 0.00000 -0.07396 0.13029 0.00000 48 3PY 0.00000 -0.09569 0.00000 0.00000 0.00000 49 3PZ -0.11390 0.00000 0.00000 0.00000 -0.09287 50 4S 0.00000 0.00000 -0.38609 -0.51660 0.00000 51 4PX 0.00000 0.00000 -0.13900 0.47464 0.00000 52 4PY 0.00000 -0.17915 0.00000 0.00000 0.00000 53 4PZ -0.15519 0.00000 0.00000 0.00000 -0.14065 54 5D 0 0.00000 0.00000 0.00908 -0.01388 0.00000 55 5D+1 -0.00329 0.00000 0.00000 0.00000 -0.05149 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 -0.00666 0.03232 0.00000 58 5D-2 0.00000 -0.00021 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.01016 -0.01708 0.00000 60 2S 0.00000 0.00000 -0.05329 0.08159 0.00000 61 2PX 0.00000 0.00000 0.02905 0.05738 0.00000 62 2PY 0.00000 0.03957 0.00000 0.00000 0.00000 63 2PZ 0.04488 0.00000 0.00000 0.00000 0.03480 64 3S 0.00000 0.00000 0.07630 -0.16120 0.00000 65 3PX 0.00000 0.00000 -0.07396 -0.13029 0.00000 66 3PY 0.00000 -0.09569 0.00000 0.00000 0.00000 67 3PZ -0.11390 0.00000 0.00000 0.00000 -0.09287 68 4S 0.00000 0.00000 0.38609 -0.51660 0.00000 69 4PX 0.00000 0.00000 -0.13900 -0.47464 0.00000 70 4PY 0.00000 -0.17915 0.00000 0.00000 0.00000 71 4PZ -0.15519 0.00000 0.00000 0.00000 -0.14065 72 5D 0 0.00000 0.00000 -0.00908 -0.01388 0.00000 73 5D+1 0.00329 0.00000 0.00000 0.00000 0.05149 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00666 0.03232 0.00000 76 5D-2 0.00000 0.00021 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.01016 0.00000 -0.01708 0.00000 78 2S 0.00000 -0.05329 0.00000 0.08159 0.00000 79 2PX 0.00000 0.00000 0.03957 0.00000 0.00000 80 2PY 0.00000 0.02905 0.00000 0.05738 0.00000 81 2PZ 0.04488 0.00000 0.00000 0.00000 0.03480 82 3S 0.00000 0.07630 0.00000 -0.16120 0.00000 83 3PX 0.00000 0.00000 -0.09569 0.00000 0.00000 84 3PY 0.00000 -0.07396 0.00000 -0.13029 0.00000 85 3PZ -0.11390 0.00000 0.00000 0.00000 -0.09287 86 4S 0.00000 0.38609 0.00000 -0.51660 0.00000 87 4PX 0.00000 0.00000 -0.17915 0.00000 0.00000 88 4PY 0.00000 -0.13900 0.00000 -0.47464 0.00000 89 4PZ -0.15519 0.00000 0.00000 0.00000 -0.14065 90 5D 0 0.00000 -0.00908 0.00000 -0.01388 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00329 0.00000 0.00000 0.00000 0.05149 93 5D+2 0.00000 -0.00666 0.00000 -0.03232 0.00000 94 5D-2 0.00000 0.00000 0.00021 0.00000 0.00000 51 52 53 54 55 (EU)--V (EU)--V (A1G)--V (B1G)--V (B2G)--V Eigenvalues -- 0.57251 0.57251 0.65678 0.65763 0.69403 1 1 Pt 1S 0.00000 0.00000 -0.03975 0.00000 0.00000 2 2S 0.00000 0.00000 0.03453 0.00000 0.00000 3 3S 0.00000 0.00000 1.55831 0.00000 0.00000 4 4PX -0.10334 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.10334 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 2.98636 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 2.98636 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX -0.59232 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 -0.59232 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.39701 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 -0.38717 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 -0.49951 18 8D 0 0.00000 0.00000 -0.96781 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 1.84432 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 1.32366 23 2 Cl 1S 0.00000 -0.02277 -0.01279 0.01468 0.00000 24 2S 0.00000 0.10078 0.04122 -0.05747 0.00000 25 2PX 0.00599 0.00000 0.00000 0.00000 -0.07982 26 2PY 0.00000 -0.03647 0.12117 -0.11162 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 -0.25631 -0.20076 0.19674 0.00000 29 3PX 0.00553 0.00000 0.00000 0.00000 0.31665 30 3PY 0.00000 0.06912 -0.43890 0.40945 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 -0.90779 -0.34953 0.72364 0.00000 33 4PX -0.31954 0.00000 0.00000 0.00000 -0.66345 34 4PY 0.00000 1.02311 0.71296 -1.11657 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 -0.01700 -0.01229 0.01143 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 -0.05733 0.01622 0.02997 0.00000 40 5D-2 -0.09154 0.00000 0.00000 0.00000 -0.11851 41 3 Cl 1S -0.02277 0.00000 -0.01279 -0.01468 0.00000 42 2S 0.10078 0.00000 0.04122 0.05747 0.00000 43 2PX -0.03647 0.00000 0.12117 0.11162 0.00000 44 2PY 0.00000 0.00599 0.00000 0.00000 -0.07982 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.25631 0.00000 -0.20076 -0.19674 0.00000 47 3PX 0.06912 0.00000 -0.43890 -0.40945 0.00000 48 3PY 0.00000 0.00553 0.00000 0.00000 0.31665 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.90779 0.00000 -0.34953 -0.72364 0.00000 51 4PX 1.02311 0.00000 0.71296 1.11657 0.00000 52 4PY 0.00000 -0.31954 0.00000 0.00000 -0.66345 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 -0.01700 0.00000 -0.01229 -0.01143 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.05733 0.00000 -0.01622 0.02997 0.00000 58 5D-2 0.00000 -0.09154 0.00000 0.00000 -0.11851 59 4 Cl 1S 0.02277 0.00000 -0.01279 -0.01468 0.00000 60 2S -0.10078 0.00000 0.04122 0.05747 0.00000 61 2PX -0.03647 0.00000 -0.12117 -0.11162 0.00000 62 2PY 0.00000 0.00599 0.00000 0.00000 0.07982 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.25631 0.00000 -0.20076 -0.19674 0.00000 65 3PX 0.06912 0.00000 0.43890 0.40945 0.00000 66 3PY 0.00000 0.00553 0.00000 0.00000 -0.31665 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.90779 0.00000 -0.34953 -0.72364 0.00000 69 4PX 1.02311 0.00000 -0.71296 -1.11657 0.00000 70 4PY 0.00000 -0.31954 0.00000 0.00000 0.66345 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.01700 0.00000 -0.01229 -0.01143 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.05733 0.00000 -0.01622 0.02997 0.00000 76 5D-2 0.00000 0.09154 0.00000 0.00000 -0.11851 77 5 Cl 1S 0.00000 0.02277 -0.01279 0.01468 0.00000 78 2S 0.00000 -0.10078 0.04122 -0.05747 0.00000 79 2PX 0.00599 0.00000 0.00000 0.00000 0.07982 80 2PY 0.00000 -0.03647 -0.12117 0.11162 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.25631 -0.20076 0.19674 0.00000 83 3PX 0.00553 0.00000 0.00000 0.00000 -0.31665 84 3PY 0.00000 0.06912 0.43890 -0.40945 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.90779 -0.34953 0.72364 0.00000 87 4PX -0.31954 0.00000 0.00000 0.00000 0.66345 88 4PY 0.00000 1.02311 -0.71296 1.11657 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.01700 -0.01229 0.01143 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.05733 0.01622 0.02997 0.00000 94 5D-2 0.09154 0.00000 0.00000 0.00000 -0.11851 56 57 58 59 60 (EG)--V (EG)--V (B2G)--V (EU)--V (EU)--V Eigenvalues -- 0.71539 0.71539 0.76337 0.78637 0.78637 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.16836 5 4PY 0.00000 0.00000 0.00000 0.16836 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.62172 8 5PY 0.00000 0.00000 0.00000 0.62172 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 -0.03078 11 6PY 0.00000 0.00000 0.00000 -0.03078 0.00000 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 -0.63434 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 -0.63434 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 -0.41416 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 1.16224 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 1.16224 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 0.60285 0.00000 0.00000 23 2 Cl 1S 0.00000 0.00000 0.00000 -0.00032 0.00000 24 2S 0.00000 0.00000 0.00000 0.00837 0.00000 25 2PX 0.00000 0.00000 0.13574 0.00000 -0.14846 26 2PY 0.00000 0.00000 0.00000 0.16842 0.00000 27 2PZ 0.00000 0.06890 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 0.00000 0.01946 0.00000 29 3PX 0.00000 0.00000 -0.49218 0.00000 0.55795 30 3PY 0.00000 0.00000 0.00000 -0.65113 0.00000 31 3PZ 0.00000 -0.22613 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.00000 -0.24838 0.00000 33 4PX 0.00000 0.00000 0.25788 0.00000 -0.57037 34 4PY 0.00000 0.00000 0.00000 0.86308 0.00000 35 4PZ 0.00000 -0.18051 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 0.00000 0.00156 0.00000 37 5D+1 0.06509 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 -0.14608 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00000 -0.08080 0.00000 40 5D-2 0.00000 0.00000 -0.10309 0.00000 0.02803 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00032 42 2S 0.00000 0.00000 0.00000 0.00000 0.00837 43 2PX 0.00000 0.00000 0.00000 0.00000 0.16842 44 2PY 0.00000 0.00000 0.13574 -0.14846 0.00000 45 2PZ 0.06890 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 0.00000 0.01946 47 3PX 0.00000 0.00000 0.00000 0.00000 -0.65113 48 3PY 0.00000 0.00000 -0.49218 0.55795 0.00000 49 3PZ -0.22613 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 -0.24838 51 4PX 0.00000 0.00000 0.00000 0.00000 0.86308 52 4PY 0.00000 0.00000 0.25788 -0.57037 0.00000 53 4PZ -0.18051 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00156 55 5D+1 -0.14608 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.06509 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.08080 58 5D-2 0.00000 0.00000 -0.10309 0.02803 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00032 60 2S 0.00000 0.00000 0.00000 0.00000 -0.00837 61 2PX 0.00000 0.00000 0.00000 0.00000 0.16842 62 2PY 0.00000 0.00000 -0.13574 -0.14846 0.00000 63 2PZ -0.06890 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 -0.01946 65 3PX 0.00000 0.00000 0.00000 0.00000 -0.65113 66 3PY 0.00000 0.00000 0.49218 0.55795 0.00000 67 3PZ 0.22613 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 0.24838 69 4PX 0.00000 0.00000 0.00000 0.00000 0.86308 70 4PY 0.00000 0.00000 -0.25788 -0.57037 0.00000 71 4PZ 0.18051 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 -0.00156 73 5D+1 -0.14608 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.06509 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 -0.08080 76 5D-2 0.00000 0.00000 -0.10309 -0.02803 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00032 0.00000 78 2S 0.00000 0.00000 0.00000 -0.00837 0.00000 79 2PX 0.00000 0.00000 -0.13574 0.00000 -0.14846 80 2PY 0.00000 0.00000 0.00000 0.16842 0.00000 81 2PZ 0.00000 -0.06890 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 -0.01946 0.00000 83 3PX 0.00000 0.00000 0.49218 0.00000 0.55795 84 3PY 0.00000 0.00000 0.00000 -0.65113 0.00000 85 3PZ 0.00000 0.22613 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.24838 0.00000 87 4PX 0.00000 0.00000 -0.25788 0.00000 -0.57037 88 4PY 0.00000 0.00000 0.00000 0.86308 0.00000 89 4PZ 0.00000 0.18051 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 -0.00156 0.00000 91 5D+1 0.06509 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 -0.14608 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.08080 0.00000 94 5D-2 0.00000 0.00000 -0.10309 0.00000 -0.02803 61 62 63 64 65 (EG)--V (EG)--V (A2U)--V (B2U)--V (A1G)--V Eigenvalues -- 0.79153 0.79153 0.83543 0.83793 0.83815 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 -0.09904 2 2S 0.00000 0.00000 0.00000 0.00000 0.08853 3 3S 0.00000 0.00000 0.00000 0.00000 1.33389 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.01813 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 -0.34746 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 -0.41860 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 -0.32703 14 7D+1 0.11133 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.11133 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 0.42821 19 8D+1 -0.53014 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 -0.53014 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.02645 24 2S 0.00000 0.00000 0.00000 0.00000 -0.03236 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 0.00000 0.00000 0.10211 27 2PZ 0.00000 0.20657 0.15381 0.15495 0.00000 28 3S 0.00000 0.00000 0.00000 0.00000 0.59614 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 0.00000 0.00000 -0.40782 31 3PZ 0.00000 -0.80860 -0.60402 -0.60464 0.00000 32 4S 0.00000 0.00000 0.00000 0.00000 -0.81336 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00000 0.00000 0.00000 0.00000 0.51379 35 4PZ 0.00000 1.04474 0.75209 0.68183 0.00000 36 5D 0 0.00000 0.00000 0.00000 0.00000 0.05387 37 5D+1 -0.00071 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.11790 0.04204 0.03811 0.00000 39 5D+2 0.00000 0.00000 0.00000 0.00000 -0.07563 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.02645 42 2S 0.00000 0.00000 0.00000 0.00000 -0.03236 43 2PX 0.00000 0.00000 0.00000 0.00000 0.10211 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.20657 0.00000 0.15381 -0.15495 0.00000 46 3S 0.00000 0.00000 0.00000 0.00000 0.59614 47 3PX 0.00000 0.00000 0.00000 0.00000 -0.40782 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ -0.80860 0.00000 -0.60402 0.60464 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 -0.81336 51 4PX 0.00000 0.00000 0.00000 0.00000 0.51379 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 1.04474 0.00000 0.75209 -0.68183 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.05387 55 5D+1 0.11790 0.00000 0.04204 -0.03811 0.00000 56 5D-1 0.00000 -0.00071 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.07563 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.02645 60 2S 0.00000 0.00000 0.00000 0.00000 -0.03236 61 2PX 0.00000 0.00000 0.00000 0.00000 -0.10211 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ -0.20657 0.00000 0.15381 -0.15495 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.59614 65 3PX 0.00000 0.00000 0.00000 0.00000 0.40782 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.80860 0.00000 -0.60402 0.60464 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 -0.81336 69 4PX 0.00000 0.00000 0.00000 0.00000 -0.51379 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ -1.04474 0.00000 0.75209 -0.68183 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.05387 73 5D+1 0.11790 0.00000 -0.04204 0.03811 0.00000 74 5D-1 0.00000 -0.00071 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.07563 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.02645 78 2S 0.00000 0.00000 0.00000 0.00000 -0.03236 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 -0.10211 81 2PZ 0.00000 -0.20657 0.15381 0.15495 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.59614 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.40782 85 3PZ 0.00000 0.80860 -0.60402 -0.60464 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 -0.81336 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 -0.51379 89 4PZ 0.00000 -1.04474 0.75209 0.68183 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.05387 91 5D+1 -0.00071 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.11790 -0.04204 -0.03811 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 -0.07563 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (EU)--V (EU)--V (B1G)--V (A1G)--V (A2G)--V Eigenvalues -- 0.84193 0.84193 0.87422 0.88825 0.89841 1 1 Pt 1S 0.00000 0.00000 0.00000 0.40898 0.00000 2 2S 0.00000 0.00000 0.00000 -0.28212 0.00000 3 3S 0.00000 0.00000 0.00000 2.79540 0.00000 4 4PX 0.00000 0.05054 0.00000 0.00000 0.00000 5 4PY 0.05054 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 -0.50692 0.00000 0.00000 0.00000 8 5PY -0.50692 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 -0.79442 0.00000 0.00000 0.00000 11 6PY -0.79442 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.37259 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 -0.23870 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 -1.46723 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 2.12844 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S -0.03122 0.00000 -0.03569 0.02570 0.00000 24 2S 0.03500 0.00000 0.01966 0.00206 0.00000 25 2PX 0.00000 0.13677 0.00000 0.00000 0.14536 26 2PY 0.11999 0.00000 0.00489 -0.03609 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.71152 0.00000 -0.88197 0.69197 0.00000 29 3PX 0.00000 -0.55005 0.00000 0.00000 -0.59403 30 3PY -0.47486 0.00000 -0.00903 0.11772 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 1.21104 0.00000 2.03939 -1.77220 0.00000 33 4PX 0.00000 0.79156 0.00000 0.00000 0.80027 34 4PY 0.43838 0.00000 -0.89115 0.55842 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 -0.06358 0.00000 0.09563 -0.12884 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.03247 0.00000 0.13431 -0.15075 0.00000 40 5D-2 0.00000 0.08445 0.00000 0.00000 0.14338 41 3 Cl 1S 0.00000 -0.03122 0.03569 0.02570 0.00000 42 2S 0.00000 0.03500 -0.01966 0.00206 0.00000 43 2PX 0.00000 0.11999 -0.00489 -0.03609 0.00000 44 2PY 0.13677 0.00000 0.00000 0.00000 -0.14536 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 -0.71152 0.88197 0.69197 0.00000 47 3PX 0.00000 -0.47486 0.00903 0.11772 0.00000 48 3PY -0.55005 0.00000 0.00000 0.00000 0.59403 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 1.21104 -2.03939 -1.77220 0.00000 51 4PX 0.00000 0.43838 0.89115 0.55842 0.00000 52 4PY 0.79156 0.00000 0.00000 0.00000 -0.80027 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 -0.06358 -0.09563 -0.12884 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 -0.03247 0.13431 0.15075 0.00000 58 5D-2 0.08445 0.00000 0.00000 0.00000 -0.14338 59 4 Cl 1S 0.00000 0.03122 0.03569 0.02570 0.00000 60 2S 0.00000 -0.03500 -0.01966 0.00206 0.00000 61 2PX 0.00000 0.11999 0.00489 0.03609 0.00000 62 2PY 0.13677 0.00000 0.00000 0.00000 0.14536 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.71152 0.88197 0.69197 0.00000 65 3PX 0.00000 -0.47486 -0.00903 -0.11772 0.00000 66 3PY -0.55005 0.00000 0.00000 0.00000 -0.59403 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 -1.21104 -2.03939 -1.77220 0.00000 69 4PX 0.00000 0.43838 -0.89115 -0.55842 0.00000 70 4PY 0.79156 0.00000 0.00000 0.00000 0.80027 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.06358 -0.09563 -0.12884 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.03247 0.13431 0.15075 0.00000 76 5D-2 -0.08445 0.00000 0.00000 0.00000 -0.14338 77 5 Cl 1S 0.03122 0.00000 -0.03569 0.02570 0.00000 78 2S -0.03500 0.00000 0.01966 0.00206 0.00000 79 2PX 0.00000 0.13677 0.00000 0.00000 -0.14536 80 2PY 0.11999 0.00000 -0.00489 0.03609 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.71152 0.00000 -0.88197 0.69197 0.00000 83 3PX 0.00000 -0.55005 0.00000 0.00000 0.59403 84 3PY -0.47486 0.00000 0.00903 -0.11772 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -1.21104 0.00000 2.03939 -1.77220 0.00000 87 4PX 0.00000 0.79156 0.00000 0.00000 -0.80027 88 4PY 0.43838 0.00000 0.89115 -0.55842 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.06358 0.00000 0.09563 -0.12884 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 -0.03247 0.00000 0.13431 -0.15075 0.00000 94 5D-2 0.00000 -0.08445 0.00000 0.00000 0.14338 71 72 73 74 75 (EU)--V (EU)--V (B1G)--V (B2U)--V (B1U)--V Eigenvalues -- 1.02690 1.02690 1.14480 1.20983 1.22746 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX -0.14635 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.14635 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX -1.80624 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -1.80624 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX -0.11197 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 -0.11197 0.00000 0.00000 0.00000 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 -0.42337 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 1.49367 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 -0.04450 0.01226 0.00000 0.00000 24 2S 0.00000 0.01676 -0.02473 0.00000 0.00000 25 2PX -0.07736 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 -0.05423 0.08141 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 -0.01439 0.00000 28 3S 0.00000 -1.13703 0.25218 0.00000 0.00000 29 3PX 0.31663 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.26691 -0.36413 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.05666 0.00000 32 4S 0.00000 2.17892 0.33879 0.00000 0.00000 33 4PX -0.28092 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00000 -1.03020 0.02496 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 -0.06388 0.00000 36 5D 0 0.00000 0.23117 -0.26543 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.49999 38 5D-1 0.00000 0.00000 0.00000 0.49863 0.00000 39 5D+2 0.00000 0.28861 0.23809 0.00000 0.00000 40 5D-2 -0.02715 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S -0.04450 0.00000 -0.01226 0.00000 0.00000 42 2S 0.01676 0.00000 0.02473 0.00000 0.00000 43 2PX -0.05423 0.00000 -0.08141 0.00000 0.00000 44 2PY 0.00000 -0.07736 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.01439 0.00000 46 3S -1.13703 0.00000 -0.25218 0.00000 0.00000 47 3PX 0.26691 0.00000 0.36413 0.00000 0.00000 48 3PY 0.00000 0.31663 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.05666 0.00000 50 4S 2.17892 0.00000 -0.33879 0.00000 0.00000 51 4PX -1.03020 0.00000 -0.02496 0.00000 0.00000 52 4PY 0.00000 -0.28092 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.06388 0.00000 54 5D 0 0.23117 0.00000 0.26543 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 -0.49863 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.49999 57 5D+2 -0.28861 0.00000 0.23809 0.00000 0.00000 58 5D-2 0.00000 -0.02715 0.00000 0.00000 0.00000 59 4 Cl 1S 0.04450 0.00000 -0.01226 0.00000 0.00000 60 2S -0.01676 0.00000 0.02473 0.00000 0.00000 61 2PX -0.05423 0.00000 0.08141 0.00000 0.00000 62 2PY 0.00000 -0.07736 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.01439 0.00000 64 3S 1.13703 0.00000 -0.25218 0.00000 0.00000 65 3PX 0.26691 0.00000 -0.36413 0.00000 0.00000 66 3PY 0.00000 0.31663 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 -0.05666 0.00000 68 4S -2.17892 0.00000 -0.33879 0.00000 0.00000 69 4PX -1.03020 0.00000 0.02496 0.00000 0.00000 70 4PY 0.00000 -0.28092 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.06388 0.00000 72 5D 0 -0.23117 0.00000 0.26543 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.49863 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 -0.49999 75 5D+2 0.28861 0.00000 0.23809 0.00000 0.00000 76 5D-2 0.00000 0.02715 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.04450 0.01226 0.00000 0.00000 78 2S 0.00000 -0.01676 -0.02473 0.00000 0.00000 79 2PX -0.07736 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 -0.05423 -0.08141 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 -0.01439 0.00000 82 3S 0.00000 1.13703 0.25218 0.00000 0.00000 83 3PX 0.31663 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.26691 0.36413 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.05666 0.00000 86 4S 0.00000 -2.17892 0.33879 0.00000 0.00000 87 4PX -0.28092 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 -1.03020 -0.02496 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 -0.06388 0.00000 90 5D 0 0.00000 -0.23117 -0.26543 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 -0.49999 92 5D-1 0.00000 0.00000 0.00000 -0.49863 0.00000 93 5D+2 0.00000 -0.28861 0.23809 0.00000 0.00000 94 5D-2 0.02715 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 (A1U)--V (EG)--V (EG)--V (EU)--V (EU)--V Eigenvalues -- 1.22791 1.22848 1.22848 1.23053 1.23053 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.04892 5 4PY 0.00000 0.00000 0.00000 -0.04892 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.05877 8 5PY 0.00000 0.00000 0.00000 -0.05877 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 -0.05011 11 6PY 0.00000 0.00000 0.00000 -0.05011 0.00000 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 0.01847 0.00000 0.00000 15 7D-1 0.00000 0.01847 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 0.02176 0.00000 0.00000 20 8D-1 0.00000 0.02176 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 Cl 1S 0.00000 0.00000 0.00000 -0.00584 0.00000 24 2S 0.00000 0.00000 0.00000 0.00731 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.01041 26 2PY 0.00000 0.00000 0.00000 -0.02421 0.00000 27 2PZ 0.00000 -0.01433 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 0.00000 -0.13139 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 -0.04029 30 3PY 0.00000 0.00000 0.00000 0.09780 0.00000 31 3PZ 0.00000 0.05792 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.00000 0.18560 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.04474 34 4PY 0.00000 0.00000 0.00000 -0.13457 0.00000 35 4PZ 0.00000 -0.07579 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 0.00000 0.42599 0.00000 37 5D+1 0.50001 0.00000 0.67122 0.00000 0.00000 38 5D-1 0.00000 0.21947 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00000 -0.40534 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.38452 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00584 42 2S 0.00000 0.00000 0.00000 0.00000 0.00731 43 2PX 0.00000 0.00000 0.00000 0.00000 -0.02421 44 2PY 0.00000 0.00000 0.00000 0.01041 0.00000 45 2PZ 0.00000 0.00000 -0.01433 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 0.00000 -0.13139 47 3PX 0.00000 0.00000 0.00000 0.00000 0.09780 48 3PY 0.00000 0.00000 0.00000 -0.04029 0.00000 49 3PZ 0.00000 0.00000 0.05792 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.18560 51 4PX 0.00000 0.00000 0.00000 0.00000 -0.13457 52 4PY 0.00000 0.00000 0.00000 0.04474 0.00000 53 4PZ 0.00000 0.00000 -0.07579 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.42599 55 5D+1 0.00000 0.00000 0.21947 0.00000 0.00000 56 5D-1 -0.50001 0.67122 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.40534 58 5D-2 0.00000 0.00000 0.00000 0.38452 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00584 60 2S 0.00000 0.00000 0.00000 0.00000 -0.00731 61 2PX 0.00000 0.00000 0.00000 0.00000 -0.02421 62 2PY 0.00000 0.00000 0.00000 0.01041 0.00000 63 2PZ 0.00000 0.00000 0.01433 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.13139 65 3PX 0.00000 0.00000 0.00000 0.00000 0.09780 66 3PY 0.00000 0.00000 0.00000 -0.04029 0.00000 67 3PZ 0.00000 0.00000 -0.05792 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 -0.18560 69 4PX 0.00000 0.00000 0.00000 0.00000 -0.13457 70 4PY 0.00000 0.00000 0.00000 0.04474 0.00000 71 4PZ 0.00000 0.00000 0.07579 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 -0.42599 73 5D+1 0.00000 0.00000 0.21947 0.00000 0.00000 74 5D-1 0.50001 0.67122 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 -0.40534 76 5D-2 0.00000 0.00000 0.00000 -0.38452 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00584 0.00000 78 2S 0.00000 0.00000 0.00000 -0.00731 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.01041 80 2PY 0.00000 0.00000 0.00000 -0.02421 0.00000 81 2PZ 0.00000 0.01433 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.13139 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 -0.04029 84 3PY 0.00000 0.00000 0.00000 0.09780 0.00000 85 3PZ 0.00000 -0.05792 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 -0.18560 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.04474 88 4PY 0.00000 0.00000 0.00000 -0.13457 0.00000 89 4PZ 0.00000 0.07579 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 -0.42599 0.00000 91 5D+1 -0.50001 0.00000 0.67122 0.00000 0.00000 92 5D-1 0.00000 0.21947 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.40534 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 -0.38452 81 82 83 84 85 (A1G)--V (A2G)--V (EU)--V (EU)--V (A2U)--V Eigenvalues -- 1.25300 1.25578 1.26135 1.26135 1.26297 1 1 Pt 1S -0.05272 0.00000 0.00000 0.00000 0.00000 2 2S -0.00459 0.00000 0.00000 0.00000 0.00000 3 3S 0.40201 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.09440 0.00000 5 4PY 0.00000 0.00000 -0.09440 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04829 7 5PX 0.00000 0.00000 0.00000 -0.14317 0.00000 8 5PY 0.00000 0.00000 -0.14317 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.38972 10 6PX 0.00000 0.00000 0.00000 0.10298 0.00000 11 6PY 0.00000 0.00000 0.10298 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07056 13 7D 0 -0.11186 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 0.14570 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 Cl 1S 0.00632 0.00000 -0.01102 0.00000 0.00000 24 2S -0.00575 0.00000 0.01122 0.00000 0.00000 25 2PX 0.00000 -0.05144 0.00000 -0.04440 0.00000 26 2PY 0.01490 0.00000 -0.05037 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01323 28 3S 0.15020 0.00000 -0.25804 0.00000 0.00000 29 3PX 0.00000 0.21670 0.00000 0.18956 0.00000 30 3PY -0.06491 0.00000 0.21358 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.05880 32 4S -0.21727 0.00000 0.34545 0.00000 0.00000 33 4PX 0.00000 -0.31074 0.00000 -0.27961 0.00000 34 4PY 0.10118 0.00000 -0.34893 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 -0.12428 36 5D 0 -0.38270 0.00000 -0.44071 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.50112 39 5D+2 0.30914 0.00000 0.04584 0.00000 0.00000 40 5D-2 0.00000 0.48063 0.00000 0.51325 0.00000 41 3 Cl 1S 0.00632 0.00000 0.00000 -0.01102 0.00000 42 2S -0.00575 0.00000 0.00000 0.01122 0.00000 43 2PX 0.01490 0.00000 0.00000 -0.05037 0.00000 44 2PY 0.00000 0.05144 -0.04440 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01323 46 3S 0.15020 0.00000 0.00000 -0.25804 0.00000 47 3PX -0.06491 0.00000 0.00000 0.21358 0.00000 48 3PY 0.00000 -0.21670 0.18956 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.05880 50 4S -0.21727 0.00000 0.00000 0.34545 0.00000 51 4PX 0.10118 0.00000 0.00000 -0.34893 0.00000 52 4PY 0.00000 0.31074 -0.27961 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 -0.12428 54 5D 0 -0.38270 0.00000 0.00000 -0.44071 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.50112 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.30914 0.00000 0.00000 -0.04584 0.00000 58 5D-2 0.00000 -0.48063 0.51325 0.00000 0.00000 59 4 Cl 1S 0.00632 0.00000 0.00000 0.01102 0.00000 60 2S -0.00575 0.00000 0.00000 -0.01122 0.00000 61 2PX -0.01490 0.00000 0.00000 -0.05037 0.00000 62 2PY 0.00000 -0.05144 -0.04440 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01323 64 3S 0.15020 0.00000 0.00000 0.25804 0.00000 65 3PX 0.06491 0.00000 0.00000 0.21358 0.00000 66 3PY 0.00000 0.21670 0.18956 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.05880 68 4S -0.21727 0.00000 0.00000 -0.34545 0.00000 69 4PX -0.10118 0.00000 0.00000 -0.34893 0.00000 70 4PY 0.00000 -0.31074 -0.27961 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 -0.12428 72 5D 0 -0.38270 0.00000 0.00000 0.44071 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 -0.50112 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.30914 0.00000 0.00000 0.04584 0.00000 76 5D-2 0.00000 -0.48063 -0.51325 0.00000 0.00000 77 5 Cl 1S 0.00632 0.00000 0.01102 0.00000 0.00000 78 2S -0.00575 0.00000 -0.01122 0.00000 0.00000 79 2PX 0.00000 0.05144 0.00000 -0.04440 0.00000 80 2PY -0.01490 0.00000 -0.05037 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01323 82 3S 0.15020 0.00000 0.25804 0.00000 0.00000 83 3PX 0.00000 -0.21670 0.00000 0.18956 0.00000 84 3PY 0.06491 0.00000 0.21358 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.05880 86 4S -0.21727 0.00000 -0.34545 0.00000 0.00000 87 4PX 0.00000 0.31074 0.00000 -0.27961 0.00000 88 4PY -0.10118 0.00000 -0.34893 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.12428 90 5D 0 -0.38270 0.00000 0.44071 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 -0.50112 93 5D+2 0.30914 0.00000 -0.04584 0.00000 0.00000 94 5D-2 0.00000 0.48063 0.00000 -0.51325 0.00000 86 87 88 89 90 (B1G)--V (EG)--V (EG)--V (A1G)--V (EU)--V Eigenvalues -- 1.31786 1.37296 1.37296 1.43969 1.44902 1 1 Pt 1S 0.00000 0.00000 0.00000 0.28082 0.00000 2 2S 0.00000 0.00000 0.00000 -0.31909 0.00000 3 3S 0.00000 0.00000 0.00000 3.11113 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.14154 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 2.96309 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 -0.21543 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.09891 0.00000 14 7D+1 0.00000 -0.20443 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 -0.20443 0.00000 0.00000 16 7D+2 -0.39388 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 -1.31591 0.00000 19 8D+1 0.00000 0.73116 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.73116 0.00000 0.00000 21 8D+2 0.82460 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.01741 0.00000 0.00000 0.01744 0.00000 24 2S -0.02075 0.00000 0.00000 0.02121 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.02707 26 2PY 0.07450 0.00000 0.00000 -0.01845 0.00000 27 2PZ 0.00000 0.00000 -0.02395 0.00000 0.00000 28 3S 0.40298 0.00000 0.00000 0.53930 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 -0.10993 30 3PY -0.34081 0.00000 0.00000 0.05108 0.00000 31 3PZ 0.00000 0.00000 0.11696 0.00000 0.00000 32 4S -0.16413 0.00000 0.00000 -1.65325 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 -0.06650 34 4PY 0.28048 0.00000 0.00000 0.62678 0.00000 35 4PZ 0.00000 0.00000 -0.39071 0.00000 0.00000 36 5D 0 0.39438 0.00000 0.00000 0.30654 0.00000 37 5D+1 0.00000 -0.21761 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.66742 0.00000 0.00000 39 5D+2 -0.00841 0.00000 0.00000 0.37084 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.29637 41 3 Cl 1S -0.01741 0.00000 0.00000 0.01744 0.03020 42 2S 0.02075 0.00000 0.00000 0.02121 0.02057 43 2PX -0.07450 0.00000 0.00000 -0.01845 0.05036 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 -0.02395 0.00000 0.00000 0.00000 46 3S -0.40298 0.00000 0.00000 0.53930 0.88161 47 3PX 0.34081 0.00000 0.00000 0.05108 -0.26322 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.11696 0.00000 0.00000 0.00000 50 4S 0.16413 0.00000 0.00000 -1.65325 -2.27483 51 4PX -0.28048 0.00000 0.00000 0.62678 1.38133 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 -0.39071 0.00000 0.00000 0.00000 54 5D 0 -0.39438 0.00000 0.00000 0.30654 0.27459 55 5D+1 0.00000 0.66742 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 -0.21761 0.00000 0.00000 57 5D+2 -0.00841 0.00000 0.00000 -0.37084 -0.51806 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S -0.01741 0.00000 0.00000 0.01744 -0.03020 60 2S 0.02075 0.00000 0.00000 0.02121 -0.02057 61 2PX 0.07450 0.00000 0.00000 0.01845 0.05036 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.02395 0.00000 0.00000 0.00000 64 3S -0.40298 0.00000 0.00000 0.53930 -0.88161 65 3PX -0.34081 0.00000 0.00000 -0.05108 -0.26322 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 -0.11696 0.00000 0.00000 0.00000 68 4S 0.16413 0.00000 0.00000 -1.65325 2.27483 69 4PX 0.28048 0.00000 0.00000 -0.62678 1.38133 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.39071 0.00000 0.00000 0.00000 72 5D 0 -0.39438 0.00000 0.00000 0.30654 -0.27459 73 5D+1 0.00000 0.66742 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 -0.21761 0.00000 0.00000 75 5D+2 -0.00841 0.00000 0.00000 -0.37084 0.51806 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.01741 0.00000 0.00000 0.01744 0.00000 78 2S -0.02075 0.00000 0.00000 0.02121 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.02707 80 2PY -0.07450 0.00000 0.00000 0.01845 0.00000 81 2PZ 0.00000 0.00000 0.02395 0.00000 0.00000 82 3S 0.40298 0.00000 0.00000 0.53930 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 -0.10993 84 3PY 0.34081 0.00000 0.00000 -0.05108 0.00000 85 3PZ 0.00000 0.00000 -0.11696 0.00000 0.00000 86 4S -0.16413 0.00000 0.00000 -1.65325 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 -0.06650 88 4PY -0.28048 0.00000 0.00000 -0.62678 0.00000 89 4PZ 0.00000 0.00000 0.39071 0.00000 0.00000 90 5D 0 0.39438 0.00000 0.00000 0.30654 0.00000 91 5D+1 0.00000 -0.21761 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.66742 0.00000 0.00000 93 5D+2 -0.00841 0.00000 0.00000 0.37084 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 -0.29637 91 92 93 94 (EU)--V (B2G)--V (B1G)--V (A1G)--V Eigenvalues -- 1.44902 1.52832 1.70763 3.78969 1 1 Pt 1S 0.00000 0.00000 0.00000 -1.57194 2 2S 0.00000 0.00000 0.00000 -0.35634 3 3S 0.00000 0.00000 0.00000 3.90600 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.14154 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 2.96309 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 11 6PY -0.21543 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.22261 14 7D+1 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 -0.40129 0.00000 17 7D-2 0.00000 -0.30304 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 -1.22210 19 8D+1 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 4.13648 0.00000 22 8D-2 0.00000 1.12315 0.00000 0.00000 23 2 Cl 1S 0.03020 0.00000 -0.00834 0.00913 24 2S 0.02057 0.00000 -0.04317 0.02324 25 2PX 0.00000 0.01141 0.00000 0.00000 26 2PY 0.05036 0.00000 0.05556 -0.03751 27 2PZ 0.00000 0.00000 0.00000 0.00000 28 3S 0.88161 0.00000 -0.35867 0.32108 29 3PX 0.00000 -0.02611 0.00000 0.00000 30 3PY -0.26322 0.00000 -0.24988 0.18391 31 3PZ 0.00000 0.00000 0.00000 0.00000 32 4S -2.27483 0.00000 2.36895 -1.44854 33 4PX 0.00000 -0.29729 0.00000 0.00000 34 4PY 1.38133 0.00000 -1.23858 0.23599 35 4PZ 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.27459 0.00000 -0.16265 0.00185 37 5D+1 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.51806 0.00000 -0.48797 -0.05383 40 5D-2 0.00000 0.51087 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00834 0.00913 42 2S 0.00000 0.00000 0.04317 0.02324 43 2PX 0.00000 0.00000 -0.05556 -0.03751 44 2PY 0.02707 0.01141 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.35867 0.32108 47 3PX 0.00000 0.00000 0.24988 0.18391 48 3PY -0.10993 -0.02611 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 -2.36895 -1.44854 51 4PX 0.00000 0.00000 1.23858 0.23599 52 4PY -0.06650 -0.29729 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.16265 0.00185 55 5D+1 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 -0.48797 0.05383 58 5D-2 0.29637 0.51087 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00834 0.00913 60 2S 0.00000 0.00000 0.04317 0.02324 61 2PX 0.00000 0.00000 0.05556 0.03751 62 2PY 0.02707 -0.01141 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.35867 0.32108 65 3PX 0.00000 0.00000 -0.24988 -0.18391 66 3PY -0.10993 0.02611 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 -2.36895 -1.44854 69 4PX 0.00000 0.00000 -1.23858 -0.23599 70 4PY -0.06650 0.29729 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.16265 0.00185 73 5D+1 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 -0.48797 0.05383 76 5D-2 -0.29637 0.51087 0.00000 0.00000 77 5 Cl 1S -0.03020 0.00000 -0.00834 0.00913 78 2S -0.02057 0.00000 -0.04317 0.02324 79 2PX 0.00000 -0.01141 0.00000 0.00000 80 2PY 0.05036 0.00000 -0.05556 0.03751 81 2PZ 0.00000 0.00000 0.00000 0.00000 82 3S -0.88161 0.00000 -0.35867 0.32108 83 3PX 0.00000 0.02611 0.00000 0.00000 84 3PY -0.26322 0.00000 0.24988 -0.18391 85 3PZ 0.00000 0.00000 0.00000 0.00000 86 4S 2.27483 0.00000 2.36895 -1.44854 87 4PX 0.00000 0.29729 0.00000 0.00000 88 4PY 1.38133 0.00000 1.23858 -0.23599 89 4PZ 0.00000 0.00000 0.00000 0.00000 90 5D 0 -0.27459 0.00000 -0.16265 0.00185 91 5D+1 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 93 5D+2 -0.51806 0.00000 -0.48797 -0.05383 94 5D-2 0.00000 0.51087 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Pt 1S 0.08768 2 2S -0.14429 2.20058 3 3S 0.14231 -0.26838 0.24343 4 4PX 0.00000 0.00000 0.00000 2.05131 5 4PY 0.00000 0.00000 0.00000 0.00000 2.05131 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.04017 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.04017 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.02274 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.02274 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.10217 -0.16705 0.28504 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 0.02591 -0.00576 0.07466 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 Cl 1S 0.00238 -0.00317 -0.00606 0.00000 -0.00755 24 2S -0.00920 0.01308 0.00619 0.00000 0.03264 25 2PX 0.00000 0.00000 0.00000 0.00956 0.00000 26 2PY 0.04200 -0.05752 0.06298 0.00000 -0.05569 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.01923 -0.03905 0.02977 0.00000 -0.06100 29 3PX 0.00000 0.00000 0.00000 -0.02451 0.00000 30 3PY -0.10441 0.13659 -0.14955 0.00000 0.13771 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.02020 0.05634 -0.02490 0.00000 -0.02133 33 4PX 0.00000 0.00000 0.00000 -0.00817 0.00000 34 4PY -0.05444 0.06300 -0.08341 0.00000 0.08477 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 -0.00148 0.00092 -0.00041 0.00000 -0.00139 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 -0.00405 0.00442 -0.00453 0.00000 -0.00259 40 5D-2 0.00000 0.00000 0.00000 0.00038 0.00000 41 3 Cl 1S 0.00238 -0.00317 -0.00606 -0.00755 0.00000 42 2S -0.00920 0.01308 0.00619 0.03264 0.00000 43 2PX 0.04200 -0.05752 0.06298 -0.05569 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00956 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.01923 -0.03905 0.02977 -0.06100 0.00000 47 3PX -0.10441 0.13659 -0.14955 0.13771 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.02451 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.02020 0.05634 -0.02490 -0.02133 0.00000 51 4PX -0.05444 0.06300 -0.08341 0.08477 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 -0.00817 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 -0.00148 0.00092 -0.00041 -0.00139 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00405 -0.00442 0.00453 0.00259 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00038 59 4 Cl 1S 0.00238 -0.00317 -0.00606 0.00755 0.00000 60 2S -0.00920 0.01308 0.00619 -0.03264 0.00000 61 2PX -0.04200 0.05752 -0.06298 -0.05569 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00956 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.01923 -0.03905 0.02977 0.06100 0.00000 65 3PX 0.10441 -0.13659 0.14955 0.13771 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 -0.02451 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.02020 0.05634 -0.02490 0.02133 0.00000 69 4PX 0.05444 -0.06300 0.08341 0.08477 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 -0.00817 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 -0.00148 0.00092 -0.00041 0.00139 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00405 -0.00442 0.00453 -0.00259 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00038 77 5 Cl 1S 0.00238 -0.00317 -0.00606 0.00000 0.00755 78 2S -0.00920 0.01308 0.00619 0.00000 -0.03264 79 2PX 0.00000 0.00000 0.00000 0.00956 0.00000 80 2PY -0.04200 0.05752 -0.06298 0.00000 -0.05569 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.01923 -0.03905 0.02977 0.00000 0.06100 83 3PX 0.00000 0.00000 0.00000 -0.02451 0.00000 84 3PY 0.10441 -0.13659 0.14955 0.00000 0.13771 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.02020 0.05634 -0.02490 0.00000 0.02133 87 4PX 0.00000 0.00000 0.00000 -0.00817 0.00000 88 4PY 0.05444 -0.06300 0.08341 0.00000 0.08477 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 -0.00148 0.00092 -0.00041 0.00000 0.00139 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 -0.00405 0.00442 -0.00453 0.00000 0.00259 94 5D-2 0.00000 0.00000 0.00000 -0.00038 0.00000 6 7 8 9 10 6 4PZ 2.00037 7 5PX 0.00000 0.04401 8 5PY 0.00000 0.00000 0.04401 9 5PZ 0.01158 0.00000 0.00000 0.01191 10 6PX 0.00000 -0.02147 0.00000 0.00000 0.03180 11 6PY 0.00000 0.00000 -0.02147 0.00000 0.00000 12 6PZ -0.01515 0.00000 0.00000 0.01204 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 Cl 1S 0.00000 0.00000 -0.00310 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00540 0.00000 0.00000 25 2PX 0.00000 -0.01384 0.00000 0.00000 -0.03013 26 2PY 0.00000 0.00000 0.04594 0.00000 0.00000 27 2PZ 0.01809 0.00000 0.00000 -0.01889 0.00000 28 3S 0.00000 0.00000 0.04368 0.00000 0.00000 29 3PX 0.00000 0.02542 0.00000 0.00000 0.08510 30 3PY 0.00000 0.00000 -0.13482 0.00000 0.00000 31 3PZ -0.04572 0.00000 0.00000 0.05077 0.00000 32 4S 0.00000 0.00000 0.01178 0.00000 0.00000 33 4PX 0.00000 0.01040 0.00000 0.00000 0.05247 34 4PY 0.00000 0.00000 -0.07385 0.00000 0.00000 35 4PZ -0.02628 0.00000 0.00000 0.02878 0.00000 36 5D 0 0.00000 0.00000 -0.00247 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00120 0.00000 0.00000 -0.00115 0.00000 39 5D+2 0.00000 0.00000 -0.00404 0.00000 0.00000 40 5D-2 0.00000 -0.00232 0.00000 0.00000 0.00032 41 3 Cl 1S 0.00000 -0.00310 0.00000 0.00000 -0.00279 42 2S 0.00000 -0.00540 0.00000 0.00000 0.00858 43 2PX 0.00000 0.04594 0.00000 0.00000 -0.03555 44 2PY 0.00000 0.00000 -0.01384 0.00000 0.00000 45 2PZ 0.01809 0.00000 0.00000 -0.01889 0.00000 46 3S 0.00000 0.04368 0.00000 0.00000 -0.00888 47 3PX 0.00000 -0.13482 0.00000 0.00000 0.09722 48 3PY 0.00000 0.00000 0.02542 0.00000 0.00000 49 3PZ -0.04572 0.00000 0.00000 0.05077 0.00000 50 4S 0.00000 0.01178 0.00000 0.00000 -0.00696 51 4PX 0.00000 -0.07385 0.00000 0.00000 0.05528 52 4PY 0.00000 0.00000 0.01040 0.00000 0.00000 53 4PZ -0.02628 0.00000 0.00000 0.02878 0.00000 54 5D 0 0.00000 -0.00247 0.00000 0.00000 0.00087 55 5D+1 -0.00120 0.00000 0.00000 -0.00115 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00404 0.00000 0.00000 -0.00329 58 5D-2 0.00000 0.00000 -0.00232 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00310 0.00000 0.00000 0.00279 60 2S 0.00000 0.00540 0.00000 0.00000 -0.00858 61 2PX 0.00000 0.04594 0.00000 0.00000 -0.03555 62 2PY 0.00000 0.00000 -0.01384 0.00000 0.00000 63 2PZ 0.01809 0.00000 0.00000 -0.01889 0.00000 64 3S 0.00000 -0.04368 0.00000 0.00000 0.00888 65 3PX 0.00000 -0.13482 0.00000 0.00000 0.09722 66 3PY 0.00000 0.00000 0.02542 0.00000 0.00000 67 3PZ -0.04572 0.00000 0.00000 0.05077 0.00000 68 4S 0.00000 -0.01178 0.00000 0.00000 0.00696 69 4PX 0.00000 -0.07385 0.00000 0.00000 0.05528 70 4PY 0.00000 0.00000 0.01040 0.00000 0.00000 71 4PZ -0.02628 0.00000 0.00000 0.02878 0.00000 72 5D 0 0.00000 0.00247 0.00000 0.00000 -0.00087 73 5D+1 0.00120 0.00000 0.00000 0.00115 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 -0.00404 0.00000 0.00000 0.00329 76 5D-2 0.00000 0.00000 0.00232 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00310 0.00000 0.00000 78 2S 0.00000 0.00000 0.00540 0.00000 0.00000 79 2PX 0.00000 -0.01384 0.00000 0.00000 -0.03013 80 2PY 0.00000 0.00000 0.04594 0.00000 0.00000 81 2PZ 0.01809 0.00000 0.00000 -0.01889 0.00000 82 3S 0.00000 0.00000 -0.04368 0.00000 0.00000 83 3PX 0.00000 0.02542 0.00000 0.00000 0.08510 84 3PY 0.00000 0.00000 -0.13482 0.00000 0.00000 85 3PZ -0.04572 0.00000 0.00000 0.05077 0.00000 86 4S 0.00000 0.00000 -0.01178 0.00000 0.00000 87 4PX 0.00000 0.01040 0.00000 0.00000 0.05247 88 4PY 0.00000 0.00000 -0.07385 0.00000 0.00000 89 4PZ -0.02628 0.00000 0.00000 0.02878 0.00000 90 5D 0 0.00000 0.00000 0.00247 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00120 0.00000 0.00000 0.00115 0.00000 93 5D+2 0.00000 0.00000 0.00404 0.00000 0.00000 94 5D-2 0.00000 0.00232 0.00000 0.00000 -0.00032 11 12 13 14 15 11 6PY 0.03180 12 6PZ 0.00000 0.01254 13 7D 0 0.00000 0.00000 1.41530 14 7D+1 0.00000 0.00000 0.00000 1.60476 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.60476 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 0.39554 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.43510 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.43510 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 Cl 1S -0.00279 0.00000 -0.00282 0.00000 0.00000 24 2S 0.00858 0.00000 0.00898 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY -0.03555 0.00000 -0.03326 0.00000 0.00000 27 2PZ 0.00000 -0.01878 0.00000 0.00000 0.04002 28 3S -0.00888 0.00000 -0.03318 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.09722 0.00000 0.08181 0.00000 0.00000 31 3PZ 0.00000 0.05263 0.00000 0.00000 -0.10755 32 4S -0.00696 0.00000 0.06019 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY 0.05528 0.00000 -0.02034 0.00000 0.00000 35 4PZ 0.00000 0.02982 0.00000 0.00000 -0.16681 36 5D 0 0.00087 0.00000 0.01978 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00964 0.00000 38 5D-1 0.00000 -0.00116 0.00000 0.00000 -0.05244 39 5D+2 0.00329 0.00000 0.01722 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.00282 0.00000 0.00000 42 2S 0.00000 0.00000 0.00898 0.00000 0.00000 43 2PX 0.00000 0.00000 -0.03326 0.00000 0.00000 44 2PY -0.03013 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 -0.01878 0.00000 0.04002 0.00000 46 3S 0.00000 0.00000 -0.03318 0.00000 0.00000 47 3PX 0.00000 0.00000 0.08181 0.00000 0.00000 48 3PY 0.08510 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.05263 0.00000 -0.10755 0.00000 50 4S 0.00000 0.00000 0.06019 0.00000 0.00000 51 4PX 0.00000 0.00000 -0.02034 0.00000 0.00000 52 4PY 0.05247 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.02982 0.00000 -0.16681 0.00000 54 5D 0 0.00000 0.00000 0.01978 0.00000 0.00000 55 5D+1 0.00000 -0.00116 0.00000 -0.05244 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00964 57 5D+2 0.00000 0.00000 -0.01722 0.00000 0.00000 58 5D-2 0.00032 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 -0.00282 0.00000 0.00000 60 2S 0.00000 0.00000 0.00898 0.00000 0.00000 61 2PX 0.00000 0.00000 0.03326 0.00000 0.00000 62 2PY -0.03013 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 -0.01878 0.00000 -0.04002 0.00000 64 3S 0.00000 0.00000 -0.03318 0.00000 0.00000 65 3PX 0.00000 0.00000 -0.08181 0.00000 0.00000 66 3PY 0.08510 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.05263 0.00000 0.10755 0.00000 68 4S 0.00000 0.00000 0.06019 0.00000 0.00000 69 4PX 0.00000 0.00000 0.02034 0.00000 0.00000 70 4PY 0.05247 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.02982 0.00000 0.16681 0.00000 72 5D 0 0.00000 0.00000 0.01978 0.00000 0.00000 73 5D+1 0.00000 0.00116 0.00000 -0.05244 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00964 75 5D+2 0.00000 0.00000 -0.01722 0.00000 0.00000 76 5D-2 -0.00032 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00279 0.00000 -0.00282 0.00000 0.00000 78 2S -0.00858 0.00000 0.00898 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY -0.03555 0.00000 0.03326 0.00000 0.00000 81 2PZ 0.00000 -0.01878 0.00000 0.00000 -0.04002 82 3S 0.00888 0.00000 -0.03318 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.09722 0.00000 -0.08181 0.00000 0.00000 85 3PZ 0.00000 0.05263 0.00000 0.00000 0.10755 86 4S 0.00696 0.00000 0.06019 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.05528 0.00000 0.02034 0.00000 0.00000 89 4PZ 0.00000 0.02982 0.00000 0.00000 0.16681 90 5D 0 -0.00087 0.00000 0.01978 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00964 0.00000 92 5D-1 0.00000 0.00116 0.00000 0.00000 -0.05244 93 5D+2 -0.00329 0.00000 0.01722 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7D+2 0.61232 17 7D-2 0.00000 1.62489 18 8D 0 0.00000 0.00000 0.11186 19 8D+1 0.00000 0.00000 0.00000 0.11797 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11797 21 8D+2 0.18730 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.48257 0.00000 0.00000 0.00000 23 2 Cl 1S -0.00354 0.00000 0.00042 0.00000 0.00000 24 2S 0.01337 0.00000 0.00316 0.00000 0.00000 25 2PX 0.00000 0.03195 0.00000 0.00000 0.00000 26 2PY -0.11707 0.00000 -0.01258 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.01304 28 3S -0.03838 0.00000 -0.02156 0.00000 0.00000 29 3PX 0.00000 -0.08413 0.00000 0.00000 0.00000 30 3PY 0.29330 0.00000 0.02343 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03022 32 4S 0.08535 0.00000 0.01321 0.00000 0.00000 33 4PX 0.00000 -0.16356 0.00000 0.00000 0.00000 34 4PY 0.10129 0.00000 -0.00617 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04593 36 5D 0 0.01065 0.00000 0.00562 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00261 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 -0.01421 39 5D+2 0.02161 0.00000 0.00500 0.00000 0.00000 40 5D-2 0.00000 -0.04488 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00354 0.00000 0.00042 0.00000 0.00000 42 2S -0.01337 0.00000 0.00316 0.00000 0.00000 43 2PX 0.11707 0.00000 -0.01258 0.00000 0.00000 44 2PY 0.00000 0.03195 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.01304 0.00000 46 3S 0.03838 0.00000 -0.02156 0.00000 0.00000 47 3PX -0.29330 0.00000 0.02343 0.00000 0.00000 48 3PY 0.00000 -0.08413 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.03022 0.00000 50 4S -0.08535 0.00000 0.01321 0.00000 0.00000 51 4PX -0.10129 0.00000 -0.00617 0.00000 0.00000 52 4PY 0.00000 -0.16356 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 -0.04593 0.00000 54 5D 0 -0.01065 0.00000 0.00562 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 -0.01421 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00261 57 5D+2 0.02161 0.00000 -0.00500 0.00000 0.00000 58 5D-2 0.00000 -0.04488 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00354 0.00000 0.00042 0.00000 0.00000 60 2S -0.01337 0.00000 0.00316 0.00000 0.00000 61 2PX -0.11707 0.00000 0.01258 0.00000 0.00000 62 2PY 0.00000 -0.03195 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.01304 0.00000 64 3S 0.03838 0.00000 -0.02156 0.00000 0.00000 65 3PX 0.29330 0.00000 -0.02343 0.00000 0.00000 66 3PY 0.00000 0.08413 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.03022 0.00000 68 4S -0.08535 0.00000 0.01321 0.00000 0.00000 69 4PX 0.10129 0.00000 0.00617 0.00000 0.00000 70 4PY 0.00000 0.16356 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.04593 0.00000 72 5D 0 -0.01065 0.00000 0.00562 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 -0.01421 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00261 75 5D+2 0.02161 0.00000 -0.00500 0.00000 0.00000 76 5D-2 0.00000 -0.04488 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00354 0.00000 0.00042 0.00000 0.00000 78 2S 0.01337 0.00000 0.00316 0.00000 0.00000 79 2PX 0.00000 -0.03195 0.00000 0.00000 0.00000 80 2PY 0.11707 0.00000 0.01258 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01304 82 3S -0.03838 0.00000 -0.02156 0.00000 0.00000 83 3PX 0.00000 0.08413 0.00000 0.00000 0.00000 84 3PY -0.29330 0.00000 -0.02343 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.03022 86 4S 0.08535 0.00000 0.01321 0.00000 0.00000 87 4PX 0.00000 0.16356 0.00000 0.00000 0.00000 88 4PY -0.10129 0.00000 0.00617 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.04593 90 5D 0 0.01065 0.00000 0.00562 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00261 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 -0.01421 93 5D+2 0.02161 0.00000 0.00500 0.00000 0.00000 94 5D-2 0.00000 -0.04488 0.00000 0.00000 0.00000 21 22 23 24 25 21 8D+2 0.05930 22 8D-2 0.00000 0.14339 23 2 Cl 1S -0.00191 0.00000 2.16344 24 2S 0.01186 0.00000 -0.62669 2.40649 25 2PX 0.00000 0.01085 0.00000 0.00000 2.12137 26 2PY -0.04582 0.00000 -0.00210 0.00981 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.03399 0.00000 0.09233 -0.48699 0.00000 29 3PX 0.00000 -0.02901 0.00000 0.00000 -0.34133 30 3PY 0.08682 0.00000 0.00551 -0.02496 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.01680 0.00000 0.07950 -0.30321 0.00000 33 4PX 0.00000 -0.05105 0.00000 0.00000 -0.25800 34 4PY 0.02863 0.00000 0.00043 -0.01964 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00331 0.00000 -0.00108 0.00404 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00675 0.00000 -0.00209 0.00817 0.00000 40 5D-2 0.00000 -0.01327 0.00000 0.00000 0.00194 41 3 Cl 1S 0.00191 0.00000 -0.00013 0.00057 0.00157 42 2S -0.01186 0.00000 0.00057 -0.00268 -0.00738 43 2PX 0.04582 0.00000 -0.00035 0.00188 0.00459 44 2PY 0.00000 0.01085 0.00157 -0.00738 -0.00791 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.03399 0.00000 -0.00126 0.00554 0.01541 47 3PX -0.08682 0.00000 0.00083 -0.00457 -0.01314 48 3PY 0.00000 -0.02901 -0.00396 0.01833 0.02171 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.01680 0.00000 0.00123 -0.00166 0.02408 51 4PX -0.02863 0.00000 0.00025 -0.00151 -0.01223 52 4PY 0.00000 -0.05105 -0.00326 0.01508 0.01227 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 -0.00331 0.00000 -0.00001 0.00010 0.00080 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00675 0.00000 0.00002 0.00000 0.00206 58 5D-2 0.00000 -0.01327 -0.00012 0.00036 0.00047 59 4 Cl 1S 0.00191 0.00000 -0.00013 0.00057 -0.00157 60 2S -0.01186 0.00000 0.00057 -0.00268 0.00738 61 2PX -0.04582 0.00000 0.00035 -0.00188 0.00459 62 2PY 0.00000 -0.01085 0.00157 -0.00738 0.00791 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.03399 0.00000 -0.00126 0.00554 -0.01541 65 3PX 0.08682 0.00000 -0.00083 0.00457 -0.01314 66 3PY 0.00000 0.02901 -0.00396 0.01833 -0.02171 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.01680 0.00000 0.00123 -0.00166 -0.02408 69 4PX 0.02863 0.00000 -0.00025 0.00151 -0.01223 70 4PY 0.00000 0.05105 -0.00326 0.01508 -0.01227 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 -0.00331 0.00000 -0.00001 0.00010 -0.00080 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00675 0.00000 0.00002 0.00000 -0.00206 76 5D-2 0.00000 -0.01327 0.00012 -0.00036 0.00047 77 5 Cl 1S -0.00191 0.00000 -0.00004 0.00051 0.00000 78 2S 0.01186 0.00000 0.00051 -0.00304 0.00000 79 2PX 0.00000 -0.01085 0.00000 0.00000 -0.00312 80 2PY 0.04582 0.00000 0.00217 -0.01163 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.03399 0.00000 0.00036 0.00132 0.00000 83 3PX 0.00000 0.02901 0.00000 0.00000 0.00801 84 3PY -0.08682 0.00000 -0.00552 0.02874 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.01680 0.00000 -0.00422 0.01469 0.00000 87 4PX 0.00000 0.05105 0.00000 0.00000 0.01096 88 4PY -0.02863 0.00000 -0.00505 0.02290 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00331 0.00000 0.00015 -0.00085 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00675 0.00000 0.00042 -0.00204 0.00000 94 5D-2 0.00000 -0.01327 0.00000 0.00000 -0.00214 26 27 28 29 30 26 2PY 2.09025 27 2PZ 0.00000 2.11781 28 3S -0.01674 0.00000 1.12309 29 3PX 0.00000 0.00000 0.00000 1.01138 30 3PY -0.25886 0.00000 0.03482 0.00000 0.79863 31 3PZ 0.00000 -0.33105 0.00000 0.00000 0.00000 32 4S -0.05342 0.00000 0.47678 0.00000 0.12972 33 4PX 0.00000 0.00000 0.00000 0.60903 0.00000 34 4PY -0.17998 0.00000 0.06638 0.00000 0.40461 35 4PZ 0.00000 -0.25616 0.00000 0.00000 0.00000 36 5D 0 -0.00635 0.00000 -0.00755 0.00000 0.01681 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00242 0.00000 0.00000 0.00000 39 5D+2 -0.01164 0.00000 -0.01564 0.00000 0.03119 40 5D-2 0.00000 0.00000 0.00000 -0.00577 0.00000 41 3 Cl 1S -0.00035 0.00000 -0.00126 -0.00396 0.00083 42 2S 0.00188 0.00000 0.00554 0.01833 -0.00457 43 2PX 0.00458 0.00000 -0.00326 -0.01222 -0.01099 44 2PY 0.00459 0.00000 0.01541 0.02171 -0.01314 45 2PZ 0.00000 -0.00560 0.00000 0.00000 0.00000 46 3S -0.00326 0.00000 -0.00971 -0.04235 0.00998 47 3PX -0.01099 0.00000 0.00998 0.03641 0.02420 48 3PY -0.01222 0.00000 -0.04235 -0.06121 0.03641 49 3PZ 0.00000 0.01440 0.00000 0.00000 0.00000 50 4S -0.00067 0.00000 -0.00385 -0.05417 0.00694 51 4PX -0.01289 0.00000 0.00337 0.02448 0.02854 52 4PY -0.01417 0.00000 -0.03327 -0.02813 0.03517 53 4PZ 0.00000 0.01315 0.00000 0.00000 0.00000 54 5D 0 0.00006 0.00000 -0.00050 -0.00263 0.00002 55 5D+1 0.00000 0.00112 0.00000 0.00000 0.00000 56 5D-1 0.00000 -0.00051 0.00000 0.00000 0.00000 57 5D+2 -0.00045 0.00000 -0.00016 -0.00515 0.00210 58 5D-2 -0.00245 0.00000 -0.00033 -0.00181 0.00648 59 4 Cl 1S -0.00035 0.00000 -0.00126 0.00396 0.00083 60 2S 0.00188 0.00000 0.00554 -0.01833 -0.00457 61 2PX -0.00458 0.00000 0.00326 -0.01222 0.01099 62 2PY 0.00459 0.00000 0.01541 -0.02171 -0.01314 63 2PZ 0.00000 -0.00560 0.00000 0.00000 0.00000 64 3S -0.00326 0.00000 -0.00971 0.04235 0.00998 65 3PX 0.01099 0.00000 -0.00998 0.03641 -0.02420 66 3PY -0.01222 0.00000 -0.04235 0.06121 0.03641 67 3PZ 0.00000 0.01440 0.00000 0.00000 0.00000 68 4S -0.00067 0.00000 -0.00385 0.05417 0.00694 69 4PX 0.01289 0.00000 -0.00337 0.02448 -0.02854 70 4PY -0.01417 0.00000 -0.03327 0.02813 0.03517 71 4PZ 0.00000 0.01315 0.00000 0.00000 0.00000 72 5D 0 0.00006 0.00000 -0.00050 0.00263 0.00002 73 5D+1 0.00000 -0.00112 0.00000 0.00000 0.00000 74 5D-1 0.00000 -0.00051 0.00000 0.00000 0.00000 75 5D+2 -0.00045 0.00000 -0.00016 0.00515 0.00210 76 5D-2 0.00245 0.00000 0.00033 -0.00181 -0.00648 77 5 Cl 1S -0.00217 0.00000 0.00036 0.00000 0.00552 78 2S 0.01163 0.00000 0.00132 0.00000 -0.02874 79 2PX 0.00000 0.00000 0.00000 0.00801 0.00000 80 2PY 0.02613 0.00000 0.01494 0.00000 -0.06700 81 2PZ 0.00000 -0.00373 0.00000 0.00000 0.00000 82 3S -0.01494 0.00000 -0.00059 0.00000 0.04229 83 3PX 0.00000 0.00000 0.00000 -0.02004 0.00000 84 3PY -0.06700 0.00000 -0.04229 0.00000 0.17121 85 3PZ 0.00000 0.00933 0.00000 0.00000 0.00000 86 4S -0.05206 0.00000 -0.02379 0.00000 0.10336 87 4PX 0.00000 0.00000 0.00000 -0.02909 0.00000 88 4PY -0.06213 0.00000 -0.03703 0.00000 0.13966 89 4PZ 0.00000 0.01297 0.00000 0.00000 0.00000 90 5D 0 -0.00095 0.00000 0.00106 0.00000 0.00333 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 -0.00279 0.00000 0.00000 0.00000 93 5D+2 -0.00140 0.00000 0.00290 0.00000 0.00520 94 5D-2 0.00000 0.00000 0.00000 0.00567 0.00000 31 32 33 34 35 31 3PZ 0.98107 32 4S 0.00000 0.24560 33 4PX 0.00000 0.00000 0.37666 34 4PY 0.00000 0.07435 0.00000 0.21625 35 4PZ 0.60292 0.00000 0.00000 0.00000 0.37876 36 5D 0 0.00000 0.00112 0.00000 0.00686 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00644 0.00000 0.00000 0.00000 -0.00047 39 5D+2 0.00000 -0.00012 0.00000 0.01350 0.00000 40 5D-2 0.00000 0.00000 -0.00009 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00123 -0.00326 0.00025 0.00000 42 2S 0.00000 -0.00166 0.01508 -0.00151 0.00000 43 2PX 0.00000 -0.00067 -0.01417 -0.01289 0.00000 44 2PY 0.00000 0.02408 0.01227 -0.01223 0.00000 45 2PZ 0.01440 0.00000 0.00000 0.00000 0.01315 46 3S 0.00000 -0.00385 -0.03327 0.00337 0.00000 47 3PX 0.00000 0.00694 0.03517 0.02854 0.00000 48 3PY 0.00000 -0.05417 -0.02813 0.02448 0.00000 49 3PZ -0.03699 0.00000 0.00000 0.00000 -0.03418 50 4S 0.00000 0.00046 -0.03511 0.00624 0.00000 51 4PX 0.00000 0.00624 0.02200 0.02187 0.00000 52 4PY 0.00000 -0.03511 -0.00393 0.02200 0.00000 53 4PZ -0.03418 0.00000 0.00000 0.00000 -0.02755 54 5D 0 0.00000 0.00025 -0.00127 -0.00013 0.00000 55 5D+1 -0.00282 0.00000 0.00000 0.00000 -0.00150 56 5D-1 0.00132 0.00000 0.00000 0.00000 0.00022 57 5D+2 0.00000 0.00044 -0.00352 0.00029 0.00000 58 5D-2 0.00000 0.00051 0.00199 0.00356 0.00000 59 4 Cl 1S 0.00000 0.00123 0.00326 0.00025 0.00000 60 2S 0.00000 -0.00166 -0.01508 -0.00151 0.00000 61 2PX 0.00000 0.00067 -0.01417 0.01289 0.00000 62 2PY 0.00000 0.02408 -0.01227 -0.01223 0.00000 63 2PZ 0.01440 0.00000 0.00000 0.00000 0.01315 64 3S 0.00000 -0.00385 0.03327 0.00337 0.00000 65 3PX 0.00000 -0.00694 0.03517 -0.02854 0.00000 66 3PY 0.00000 -0.05417 0.02813 0.02448 0.00000 67 3PZ -0.03699 0.00000 0.00000 0.00000 -0.03418 68 4S 0.00000 0.00046 0.03511 0.00624 0.00000 69 4PX 0.00000 -0.00624 0.02200 -0.02187 0.00000 70 4PY 0.00000 -0.03511 0.00393 0.02200 0.00000 71 4PZ -0.03418 0.00000 0.00000 0.00000 -0.02755 72 5D 0 0.00000 0.00025 0.00127 -0.00013 0.00000 73 5D+1 0.00282 0.00000 0.00000 0.00000 0.00150 74 5D-1 0.00132 0.00000 0.00000 0.00000 0.00022 75 5D+2 0.00000 0.00044 0.00352 0.00029 0.00000 76 5D-2 0.00000 -0.00051 0.00199 -0.00356 0.00000 77 5 Cl 1S 0.00000 -0.00422 0.00000 0.00505 0.00000 78 2S 0.00000 0.01469 0.00000 -0.02290 0.00000 79 2PX 0.00000 0.00000 0.01096 0.00000 0.00000 80 2PY 0.00000 0.05206 0.00000 -0.06213 0.00000 81 2PZ 0.00933 0.00000 0.00000 0.00000 0.01297 82 3S 0.00000 -0.02379 0.00000 0.03703 0.00000 83 3PX 0.00000 0.00000 -0.02909 0.00000 0.00000 84 3PY 0.00000 -0.10336 0.00000 0.13966 0.00000 85 3PZ -0.02265 0.00000 0.00000 0.00000 -0.03398 86 4S 0.00000 0.01148 0.00000 0.04646 0.00000 87 4PX 0.00000 0.00000 -0.03499 0.00000 0.00000 88 4PY 0.00000 -0.04646 0.00000 0.09227 0.00000 89 4PZ -0.03398 0.00000 0.00000 0.00000 -0.03904 90 5D 0 0.00000 0.00409 0.00000 -0.00037 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00748 0.00000 0.00000 0.00000 0.00764 93 5D+2 0.00000 0.00798 0.00000 -0.00061 0.00000 94 5D-2 0.00000 0.00000 0.00618 0.00000 0.00000 36 37 38 39 40 36 5D 0 0.00073 37 5D+1 0.00000 0.00007 38 5D-1 0.00000 0.00000 0.00186 39 5D+2 0.00106 0.00000 0.00000 0.00189 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00146 41 3 Cl 1S -0.00001 0.00000 0.00000 -0.00002 -0.00012 42 2S 0.00010 0.00000 0.00000 0.00000 0.00036 43 2PX 0.00006 0.00000 0.00000 0.00045 -0.00245 44 2PY 0.00080 0.00000 0.00000 -0.00206 0.00047 45 2PZ 0.00000 -0.00051 0.00112 0.00000 0.00000 46 3S -0.00050 0.00000 0.00000 0.00016 -0.00033 47 3PX 0.00002 0.00000 0.00000 -0.00210 0.00648 48 3PY -0.00263 0.00000 0.00000 0.00515 -0.00181 49 3PZ 0.00000 0.00132 -0.00282 0.00000 0.00000 50 4S 0.00025 0.00000 0.00000 -0.00044 0.00051 51 4PX -0.00013 0.00000 0.00000 -0.00029 0.00356 52 4PY -0.00127 0.00000 0.00000 0.00352 0.00199 53 4PZ 0.00000 0.00022 -0.00150 0.00000 0.00000 54 5D 0 0.00020 0.00000 0.00000 0.00006 0.00014 55 5D+1 0.00000 -0.00033 0.00009 0.00000 0.00000 56 5D-1 0.00000 0.00000 -0.00033 0.00000 0.00000 57 5D+2 -0.00006 0.00000 0.00000 0.00021 -0.00014 58 5D-2 0.00014 0.00000 0.00000 0.00014 0.00128 59 4 Cl 1S -0.00001 0.00000 0.00000 -0.00002 0.00012 60 2S 0.00010 0.00000 0.00000 0.00000 -0.00036 61 2PX -0.00006 0.00000 0.00000 -0.00045 -0.00245 62 2PY 0.00080 0.00000 0.00000 -0.00206 -0.00047 63 2PZ 0.00000 0.00051 0.00112 0.00000 0.00000 64 3S -0.00050 0.00000 0.00000 0.00016 0.00033 65 3PX -0.00002 0.00000 0.00000 0.00210 0.00648 66 3PY -0.00263 0.00000 0.00000 0.00515 0.00181 67 3PZ 0.00000 -0.00132 -0.00282 0.00000 0.00000 68 4S 0.00025 0.00000 0.00000 -0.00044 -0.00051 69 4PX 0.00013 0.00000 0.00000 0.00029 0.00356 70 4PY -0.00127 0.00000 0.00000 0.00352 -0.00199 71 4PZ 0.00000 -0.00022 -0.00150 0.00000 0.00000 72 5D 0 0.00020 0.00000 0.00000 0.00006 -0.00014 73 5D+1 0.00000 -0.00033 -0.00009 0.00000 0.00000 74 5D-1 0.00000 0.00000 -0.00033 0.00000 0.00000 75 5D+2 -0.00006 0.00000 0.00000 0.00021 0.00014 76 5D-2 -0.00014 0.00000 0.00000 -0.00014 0.00128 77 5 Cl 1S 0.00015 0.00000 0.00000 0.00042 0.00000 78 2S -0.00085 0.00000 0.00000 -0.00204 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00214 80 2PY 0.00095 0.00000 0.00000 0.00140 0.00000 81 2PZ 0.00000 0.00000 0.00279 0.00000 0.00000 82 3S 0.00106 0.00000 0.00000 0.00290 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 -0.00567 84 3PY -0.00333 0.00000 0.00000 -0.00520 0.00000 85 3PZ 0.00000 0.00000 -0.00748 0.00000 0.00000 86 4S 0.00409 0.00000 0.00000 0.00798 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 -0.00618 88 4PY 0.00037 0.00000 0.00000 0.00061 0.00000 89 4PZ 0.00000 0.00000 -0.00764 0.00000 0.00000 90 5D 0 0.00041 0.00000 0.00000 0.00058 0.00000 91 5D+1 0.00000 0.00007 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00160 0.00000 0.00000 93 5D+2 0.00058 0.00000 0.00000 0.00080 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00112 41 42 43 44 45 41 3 Cl 1S 2.16344 42 2S -0.62669 2.40649 43 2PX -0.00210 0.00981 2.09025 44 2PY 0.00000 0.00000 0.00000 2.12137 45 2PZ 0.00000 0.00000 0.00000 0.00000 2.11781 46 3S 0.09233 -0.48699 -0.01674 0.00000 0.00000 47 3PX 0.00551 -0.02496 -0.25886 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 -0.34133 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.33105 50 4S 0.07950 -0.30321 -0.05342 0.00000 0.00000 51 4PX 0.00043 -0.01964 -0.17998 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 -0.25800 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 -0.25616 54 5D 0 -0.00108 0.00404 -0.00635 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00242 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00209 -0.00817 0.01164 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00194 0.00000 59 4 Cl 1S -0.00004 0.00051 -0.00217 0.00000 0.00000 60 2S 0.00051 -0.00304 0.01163 0.00000 0.00000 61 2PX 0.00217 -0.01163 0.02613 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 -0.00312 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00373 64 3S 0.00036 0.00132 -0.01494 0.00000 0.00000 65 3PX -0.00552 0.02874 -0.06700 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00801 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 68 4S -0.00422 0.01469 -0.05206 0.00000 0.00000 69 4PX -0.00505 0.02290 -0.06213 0.00000 0.00000 70 4PY 0.00000 0.00000 0.00000 0.01096 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.01297 72 5D 0 0.00015 -0.00085 -0.00095 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00279 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00042 0.00204 0.00140 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 -0.00214 0.00000 77 5 Cl 1S -0.00013 0.00057 -0.00035 -0.00157 0.00000 78 2S 0.00057 -0.00268 0.00188 0.00738 0.00000 79 2PX 0.00157 -0.00738 0.00459 0.00791 0.00000 80 2PY 0.00035 -0.00188 -0.00458 0.00459 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00560 82 3S -0.00126 0.00554 -0.00326 -0.01541 0.00000 83 3PX -0.00396 0.01833 -0.01222 -0.02171 0.00000 84 3PY -0.00083 0.00457 0.01099 -0.01314 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.01440 86 4S 0.00123 -0.00166 -0.00067 -0.02408 0.00000 87 4PX -0.00326 0.01508 -0.01417 -0.01227 0.00000 88 4PY -0.00025 0.00151 0.01289 -0.01223 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.01315 90 5D 0 -0.00001 0.00010 0.00006 -0.00080 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00051 92 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00112 93 5D+2 -0.00002 0.00000 0.00045 0.00206 0.00000 94 5D-2 0.00012 -0.00036 0.00245 0.00047 0.00000 46 47 48 49 50 46 3S 1.12309 47 3PX 0.03482 0.79863 48 3PY 0.00000 0.00000 1.01138 49 3PZ 0.00000 0.00000 0.00000 0.98107 50 4S 0.47678 0.12972 0.00000 0.00000 0.24560 51 4PX 0.06638 0.40461 0.00000 0.00000 0.07435 52 4PY 0.00000 0.00000 0.60903 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.60292 0.00000 54 5D 0 -0.00755 0.01681 0.00000 0.00000 0.00112 55 5D+1 0.00000 0.00000 0.00000 -0.00644 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.01564 -0.03119 0.00000 0.00000 0.00012 58 5D-2 0.00000 0.00000 -0.00577 0.00000 0.00000 59 4 Cl 1S 0.00036 0.00552 0.00000 0.00000 -0.00422 60 2S 0.00132 -0.02874 0.00000 0.00000 0.01469 61 2PX 0.01494 -0.06700 0.00000 0.00000 0.05206 62 2PY 0.00000 0.00000 0.00801 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 64 3S -0.00059 0.04229 0.00000 0.00000 -0.02379 65 3PX -0.04229 0.17121 0.00000 0.00000 -0.10336 66 3PY 0.00000 0.00000 -0.02004 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 -0.02265 0.00000 68 4S -0.02379 0.10336 0.00000 0.00000 0.01148 69 4PX -0.03703 0.13966 0.00000 0.00000 -0.04646 70 4PY 0.00000 0.00000 -0.02909 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 -0.03398 0.00000 72 5D 0 0.00106 0.00333 0.00000 0.00000 0.00409 73 5D+1 0.00000 0.00000 0.00000 0.00748 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00290 -0.00520 0.00000 0.00000 -0.00798 76 5D-2 0.00000 0.00000 0.00567 0.00000 0.00000 77 5 Cl 1S -0.00126 0.00083 0.00396 0.00000 0.00123 78 2S 0.00554 -0.00457 -0.01833 0.00000 -0.00166 79 2PX 0.01541 -0.01314 -0.02171 0.00000 0.02408 80 2PY 0.00326 0.01099 -0.01222 0.00000 0.00067 81 2PZ 0.00000 0.00000 0.00000 0.01440 0.00000 82 3S -0.00971 0.00998 0.04235 0.00000 -0.00385 83 3PX -0.04235 0.03641 0.06121 0.00000 -0.05417 84 3PY -0.00998 -0.02420 0.03641 0.00000 -0.00694 85 3PZ 0.00000 0.00000 0.00000 -0.03699 0.00000 86 4S -0.00385 0.00694 0.05417 0.00000 0.00046 87 4PX -0.03327 0.03517 0.02813 0.00000 -0.03511 88 4PY -0.00337 -0.02854 0.02448 0.00000 -0.00624 89 4PZ 0.00000 0.00000 0.00000 -0.03418 0.00000 90 5D 0 -0.00050 0.00002 0.00263 0.00000 0.00025 91 5D+1 0.00000 0.00000 0.00000 0.00132 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00282 0.00000 93 5D+2 0.00016 -0.00210 -0.00515 0.00000 -0.00044 94 5D-2 0.00033 -0.00648 -0.00181 0.00000 -0.00051 51 52 53 54 55 51 4PX 0.21625 52 4PY 0.00000 0.37666 53 4PZ 0.00000 0.00000 0.37876 54 5D 0 0.00686 0.00000 0.00000 0.00073 55 5D+1 0.00000 0.00000 -0.00047 0.00000 0.00186 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.01350 0.00000 0.00000 -0.00106 0.00000 58 5D-2 0.00000 -0.00009 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00505 0.00000 0.00000 0.00015 0.00000 60 2S -0.02290 0.00000 0.00000 -0.00085 0.00000 61 2PX -0.06213 0.00000 0.00000 0.00095 0.00000 62 2PY 0.00000 0.01096 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.01297 0.00000 0.00279 64 3S 0.03703 0.00000 0.00000 0.00106 0.00000 65 3PX 0.13966 0.00000 0.00000 -0.00333 0.00000 66 3PY 0.00000 -0.02909 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.03398 0.00000 -0.00748 68 4S 0.04646 0.00000 0.00000 0.00409 0.00000 69 4PX 0.09227 0.00000 0.00000 0.00037 0.00000 70 4PY 0.00000 -0.03499 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.03904 0.00000 -0.00764 72 5D 0 -0.00037 0.00000 0.00000 0.00041 0.00000 73 5D+1 0.00000 0.00000 0.00764 0.00000 0.00160 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00061 0.00000 0.00000 -0.00058 0.00000 76 5D-2 0.00000 0.00618 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00025 0.00326 0.00000 -0.00001 0.00000 78 2S -0.00151 -0.01508 0.00000 0.00010 0.00000 79 2PX -0.01223 -0.01227 0.00000 0.00080 0.00000 80 2PY 0.01289 -0.01417 0.00000 -0.00006 0.00000 81 2PZ 0.00000 0.00000 0.01315 0.00000 0.00112 82 3S 0.00337 0.03327 0.00000 -0.00050 0.00000 83 3PX 0.02448 0.02813 0.00000 -0.00263 0.00000 84 3PY -0.02854 0.03517 0.00000 -0.00002 0.00000 85 3PZ 0.00000 0.00000 -0.03418 0.00000 -0.00282 86 4S 0.00624 0.03511 0.00000 0.00025 0.00000 87 4PX 0.02200 0.00393 0.00000 -0.00127 0.00000 88 4PY -0.02187 0.02200 0.00000 0.00013 0.00000 89 4PZ 0.00000 0.00000 -0.02755 0.00000 -0.00150 90 5D 0 -0.00013 0.00127 0.00000 0.00020 0.00000 91 5D+1 0.00000 0.00000 0.00022 0.00000 -0.00033 92 5D-1 0.00000 0.00000 0.00150 0.00000 -0.00009 93 5D+2 -0.00029 -0.00352 0.00000 0.00006 0.00000 94 5D-2 -0.00356 0.00199 0.00000 -0.00014 0.00000 56 57 58 59 60 56 5D-1 0.00007 57 5D+2 0.00000 0.00189 58 5D-2 0.00000 0.00000 0.00146 59 4 Cl 1S 0.00000 -0.00042 0.00000 2.16344 60 2S 0.00000 0.00204 0.00000 -0.62669 2.40649 61 2PX 0.00000 -0.00140 0.00000 0.00210 -0.00981 62 2PY 0.00000 0.00000 0.00214 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 -0.00290 0.00000 0.09233 -0.48699 65 3PX 0.00000 0.00520 0.00000 -0.00551 0.02496 66 3PY 0.00000 0.00000 -0.00567 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 -0.00798 0.00000 0.07950 -0.30321 69 4PX 0.00000 -0.00061 0.00000 -0.00043 0.01964 70 4PY 0.00000 0.00000 -0.00618 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 -0.00058 0.00000 -0.00108 0.00404 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00007 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00080 0.00000 0.00209 -0.00817 76 5D-2 0.00000 0.00000 0.00112 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00002 0.00012 -0.00013 0.00057 78 2S 0.00000 0.00000 -0.00036 0.00057 -0.00268 79 2PX 0.00000 0.00206 -0.00047 -0.00157 0.00738 80 2PY 0.00000 0.00045 -0.00245 0.00035 -0.00188 81 2PZ 0.00051 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 -0.00016 0.00033 -0.00126 0.00554 83 3PX 0.00000 -0.00515 0.00181 0.00396 -0.01833 84 3PY 0.00000 -0.00210 0.00648 -0.00083 0.00457 85 3PZ -0.00132 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00044 -0.00051 0.00123 -0.00166 87 4PX 0.00000 -0.00352 -0.00199 0.00326 -0.01508 88 4PY 0.00000 -0.00029 0.00356 -0.00025 0.00151 89 4PZ -0.00022 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 -0.00006 -0.00014 -0.00001 0.00010 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 -0.00033 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00021 -0.00014 -0.00002 0.00000 94 5D-2 0.00000 0.00014 0.00128 -0.00012 0.00036 61 62 63 64 65 61 2PX 2.09025 62 2PY 0.00000 2.12137 63 2PZ 0.00000 0.00000 2.11781 64 3S 0.01674 0.00000 0.00000 1.12309 65 3PX -0.25886 0.00000 0.00000 -0.03482 0.79863 66 3PY 0.00000 -0.34133 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.33105 0.00000 0.00000 68 4S 0.05342 0.00000 0.00000 0.47678 -0.12972 69 4PX -0.17998 0.00000 0.00000 -0.06638 0.40461 70 4PY 0.00000 -0.25800 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.25616 0.00000 0.00000 72 5D 0 0.00635 0.00000 0.00000 -0.00755 -0.01681 73 5D+1 0.00000 0.00000 -0.00242 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.01164 0.00000 0.00000 0.01564 0.03119 76 5D-2 0.00000 -0.00194 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00035 -0.00157 0.00000 -0.00126 -0.00083 78 2S -0.00188 0.00738 0.00000 0.00554 0.00457 79 2PX 0.00459 -0.00791 0.00000 -0.01541 -0.01314 80 2PY 0.00458 0.00459 0.00000 0.00326 -0.01099 81 2PZ 0.00000 0.00000 -0.00560 0.00000 0.00000 82 3S 0.00326 -0.01541 0.00000 -0.00971 -0.00998 83 3PX -0.01222 0.02171 0.00000 0.04235 0.03641 84 3PY -0.01099 -0.01314 0.00000 -0.00998 0.02420 85 3PZ 0.00000 0.00000 0.01440 0.00000 0.00000 86 4S 0.00067 -0.02408 0.00000 -0.00385 -0.00694 87 4PX -0.01417 0.01227 0.00000 0.03327 0.03517 88 4PY -0.01289 -0.01223 0.00000 -0.00337 0.02854 89 4PZ 0.00000 0.00000 0.01315 0.00000 0.00000 90 5D 0 -0.00006 -0.00080 0.00000 -0.00050 -0.00002 91 5D+1 0.00000 0.00000 0.00051 0.00000 0.00000 92 5D-1 0.00000 0.00000 -0.00112 0.00000 0.00000 93 5D+2 -0.00045 0.00206 0.00000 0.00016 0.00210 94 5D-2 0.00245 -0.00047 0.00000 -0.00033 -0.00648 66 67 68 69 70 66 3PY 1.01138 67 3PZ 0.00000 0.98107 68 4S 0.00000 0.00000 0.24560 69 4PX 0.00000 0.00000 -0.07435 0.21625 70 4PY 0.60903 0.00000 0.00000 0.00000 0.37666 71 4PZ 0.00000 0.60292 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00112 -0.00686 0.00000 73 5D+1 0.00000 0.00644 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00012 0.01350 0.00000 76 5D-2 0.00577 0.00000 0.00000 0.00000 0.00009 77 5 Cl 1S 0.00396 0.00000 0.00123 -0.00025 0.00326 78 2S -0.01833 0.00000 -0.00166 0.00151 -0.01508 79 2PX 0.02171 0.00000 -0.02408 -0.01223 0.01227 80 2PY -0.01222 0.00000 0.00067 -0.01289 -0.01417 81 2PZ 0.00000 0.01440 0.00000 0.00000 0.00000 82 3S 0.04235 0.00000 -0.00385 -0.00337 0.03327 83 3PX -0.06121 0.00000 0.05417 0.02448 -0.02813 84 3PY 0.03641 0.00000 -0.00694 0.02854 0.03517 85 3PZ 0.00000 -0.03699 0.00000 0.00000 0.00000 86 4S 0.05417 0.00000 0.00046 -0.00624 0.03511 87 4PX -0.02813 0.00000 0.03511 0.02200 -0.00393 88 4PY 0.02448 0.00000 -0.00624 0.02187 0.02200 89 4PZ 0.00000 -0.03418 0.00000 0.00000 0.00000 90 5D 0 0.00263 0.00000 0.00025 0.00013 0.00127 91 5D+1 0.00000 -0.00132 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00282 0.00000 0.00000 0.00000 93 5D+2 -0.00515 0.00000 -0.00044 0.00029 -0.00352 94 5D-2 0.00181 0.00000 0.00051 -0.00356 -0.00199 71 72 73 74 75 71 4PZ 0.37876 72 5D 0 0.00000 0.00073 73 5D+1 0.00047 0.00000 0.00186 74 5D-1 0.00000 0.00000 0.00000 0.00007 75 5D+2 0.00000 -0.00106 0.00000 0.00000 0.00189 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 -0.00001 0.00000 0.00000 0.00002 78 2S 0.00000 0.00010 0.00000 0.00000 0.00000 79 2PX 0.00000 -0.00080 0.00000 0.00000 -0.00206 80 2PY 0.00000 -0.00006 0.00000 0.00000 0.00045 81 2PZ 0.01315 0.00000 -0.00112 0.00051 0.00000 82 3S 0.00000 -0.00050 0.00000 0.00000 -0.00016 83 3PX 0.00000 0.00263 0.00000 0.00000 0.00515 84 3PY 0.00000 -0.00002 0.00000 0.00000 -0.00210 85 3PZ -0.03418 0.00000 0.00282 -0.00132 0.00000 86 4S 0.00000 0.00025 0.00000 0.00000 0.00044 87 4PX 0.00000 0.00127 0.00000 0.00000 0.00352 88 4PY 0.00000 0.00013 0.00000 0.00000 -0.00029 89 4PZ -0.02755 0.00000 0.00150 -0.00022 0.00000 90 5D 0 0.00000 0.00020 0.00000 0.00000 -0.00006 91 5D+1 -0.00022 0.00000 -0.00033 0.00000 0.00000 92 5D-1 0.00150 0.00000 0.00009 -0.00033 0.00000 93 5D+2 0.00000 0.00006 0.00000 0.00000 0.00021 94 5D-2 0.00000 0.00014 0.00000 0.00000 -0.00014 76 77 78 79 80 76 5D-2 0.00146 77 5 Cl 1S -0.00012 2.16344 78 2S 0.00036 -0.62669 2.40649 79 2PX -0.00047 0.00000 0.00000 2.12137 80 2PY 0.00245 0.00210 -0.00981 0.00000 2.09025 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00033 0.09233 -0.48699 0.00000 0.01674 83 3PX 0.00181 0.00000 0.00000 -0.34133 0.00000 84 3PY -0.00648 -0.00551 0.02496 0.00000 -0.25886 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00051 0.07950 -0.30321 0.00000 0.05342 87 4PX -0.00199 0.00000 0.00000 -0.25800 0.00000 88 4PY -0.00356 -0.00043 0.01964 0.00000 -0.17998 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00014 -0.00108 0.00404 0.00000 0.00635 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00014 -0.00209 0.00817 0.00000 0.01164 94 5D-2 0.00128 0.00000 0.00000 -0.00194 0.00000 81 82 83 84 85 81 2PZ 2.11781 82 3S 0.00000 1.12309 83 3PX 0.00000 0.00000 1.01138 84 3PY 0.00000 -0.03482 0.00000 0.79863 85 3PZ -0.33105 0.00000 0.00000 0.00000 0.98107 86 4S 0.00000 0.47678 0.00000 -0.12972 0.00000 87 4PX 0.00000 0.00000 0.60903 0.00000 0.00000 88 4PY 0.00000 -0.06638 0.00000 0.40461 0.00000 89 4PZ -0.25616 0.00000 0.00000 0.00000 0.60292 90 5D 0 0.00000 -0.00755 0.00000 -0.01681 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 -0.00242 0.00000 0.00000 0.00000 0.00644 93 5D+2 0.00000 -0.01564 0.00000 -0.03119 0.00000 94 5D-2 0.00000 0.00000 0.00577 0.00000 0.00000 86 87 88 89 90 86 4S 0.24560 87 4PX 0.00000 0.37666 88 4PY -0.07435 0.00000 0.21625 89 4PZ 0.00000 0.00000 0.00000 0.37876 90 5D 0 0.00112 0.00000 -0.00686 0.00000 0.00073 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00047 0.00000 93 5D+2 -0.00012 0.00000 -0.01350 0.00000 0.00106 94 5D-2 0.00000 0.00009 0.00000 0.00000 0.00000 91 92 93 94 91 5D+1 0.00007 92 5D-1 0.00000 0.00186 93 5D+2 0.00000 0.00000 0.00189 94 5D-2 0.00000 0.00000 0.00000 0.00146 Full Mulliken population analysis: 1 2 3 4 5 1 1 Pt 1S 0.08768 2 2S -0.04757 2.20058 3 3S 0.10451 -0.09940 0.24343 4 4PX 0.00000 0.00000 0.00000 2.05131 5 4PY 0.00000 0.00000 0.00000 0.00000 2.05131 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00878 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00878 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00188 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00188 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 Cl 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 24 2S -0.00007 0.00000 0.00029 0.00000 0.00001 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY -0.00026 0.00001 -0.00056 0.00000 0.00002 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00152 -0.00029 0.00629 0.00000 -0.00110 29 3PX 0.00000 0.00000 0.00000 -0.00011 0.00000 30 3PY 0.01282 -0.00248 0.01756 0.00000 -0.00549 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.00424 0.00386 -0.01000 0.00000 -0.00161 33 4PX 0.00000 0.00000 0.00000 -0.00038 0.00000 34 4PY 0.02143 -0.01168 0.03151 0.00000 -0.01345 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00005 0.00000 0.00000 0.00000 0.00002 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00025 -0.00003 0.00009 0.00000 0.00005 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 42 2S -0.00007 0.00000 0.00029 0.00001 0.00000 43 2PX -0.00026 0.00001 -0.00056 0.00002 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00152 -0.00029 0.00629 -0.00110 0.00000 47 3PX 0.01282 -0.00248 0.01756 -0.00549 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.00424 0.00386 -0.01000 -0.00161 0.00000 51 4PX 0.02143 -0.01168 0.03151 -0.01345 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 -0.00038 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00005 0.00000 0.00000 0.00002 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00025 -0.00003 0.00009 0.00005 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 60 2S -0.00007 0.00000 0.00029 0.00001 0.00000 61 2PX -0.00026 0.00001 -0.00056 0.00002 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00152 -0.00029 0.00629 -0.00110 0.00000 65 3PX 0.01282 -0.00248 0.01756 -0.00549 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.00424 0.00386 -0.01000 -0.00161 0.00000 69 4PX 0.02143 -0.01168 0.03151 -0.01345 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 -0.00038 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00005 0.00000 0.00000 0.00002 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00025 -0.00003 0.00009 0.00005 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 78 2S -0.00007 0.00000 0.00029 0.00000 0.00001 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY -0.00026 0.00001 -0.00056 0.00000 0.00002 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00152 -0.00029 0.00629 0.00000 -0.00110 83 3PX 0.00000 0.00000 0.00000 -0.00011 0.00000 84 3PY 0.01282 -0.00248 0.01756 0.00000 -0.00549 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00424 0.00386 -0.01000 0.00000 -0.00161 87 4PX 0.00000 0.00000 0.00000 -0.00038 0.00000 88 4PY 0.02143 -0.01168 0.03151 0.00000 -0.01345 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00005 0.00000 0.00000 0.00000 0.00002 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00025 -0.00003 0.00009 0.00000 0.00005 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 2.00037 7 5PX 0.00000 0.04401 8 5PY 0.00000 0.00000 0.04401 9 5PZ 0.00253 0.00000 0.00000 0.01191 10 6PX 0.00000 -0.01398 0.00000 0.00000 0.03180 11 6PY 0.00000 0.00000 -0.01398 0.00000 0.00000 12 6PZ -0.00125 0.00000 0.00000 0.00784 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 Cl 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00049 0.00000 0.00000 25 2PX 0.00000 -0.00011 0.00000 0.00000 -0.00019 26 2PY 0.00000 0.00000 -0.00096 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 28 3S 0.00000 0.00000 0.01593 0.00000 0.00000 29 3PX 0.00000 0.00273 0.00000 0.00000 0.00734 30 3PY 0.00000 0.00000 0.02890 0.00000 0.00000 31 3PZ -0.00021 0.00000 0.00000 0.00546 0.00000 32 4S 0.00000 0.00000 0.00631 0.00000 0.00000 33 4PX 0.00000 0.00342 0.00000 0.00000 0.01631 34 4PY 0.00000 0.00000 0.02754 0.00000 0.00000 35 4PZ -0.00122 0.00000 0.00000 0.00947 0.00000 36 5D 0 0.00000 0.00000 0.00005 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00007 0.00000 39 5D+2 0.00000 0.00000 0.00014 0.00000 0.00000 40 5D-2 0.00000 0.00014 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 -0.00004 0.00000 0.00000 -0.00002 42 2S 0.00000 -0.00049 0.00000 0.00000 0.00060 43 2PX 0.00000 -0.00096 0.00000 0.00000 0.00001 44 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 46 3S 0.00000 0.01593 0.00000 0.00000 -0.00261 47 3PX 0.00000 0.02890 0.00000 0.00000 -0.00010 48 3PY 0.00000 0.00000 0.00273 0.00000 0.00000 49 3PZ -0.00021 0.00000 0.00000 0.00546 0.00000 50 4S 0.00000 0.00631 0.00000 0.00000 -0.00352 51 4PX 0.00000 0.02754 0.00000 0.00000 0.00181 52 4PY 0.00000 0.00000 0.00342 0.00000 0.00000 53 4PZ -0.00122 0.00000 0.00000 0.00947 0.00000 54 5D 0 0.00000 0.00005 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00007 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00014 0.00000 0.00000 0.00002 58 5D-2 0.00000 0.00000 0.00014 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.00004 0.00000 0.00000 -0.00002 60 2S 0.00000 -0.00049 0.00000 0.00000 0.00060 61 2PX 0.00000 -0.00096 0.00000 0.00000 0.00001 62 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 64 3S 0.00000 0.01593 0.00000 0.00000 -0.00261 65 3PX 0.00000 0.02890 0.00000 0.00000 -0.00010 66 3PY 0.00000 0.00000 0.00273 0.00000 0.00000 67 3PZ -0.00021 0.00000 0.00000 0.00546 0.00000 68 4S 0.00000 0.00631 0.00000 0.00000 -0.00352 69 4PX 0.00000 0.02754 0.00000 0.00000 0.00181 70 4PY 0.00000 0.00000 0.00342 0.00000 0.00000 71 4PZ -0.00122 0.00000 0.00000 0.00947 0.00000 72 5D 0 0.00000 0.00005 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00007 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00014 0.00000 0.00000 0.00002 76 5D-2 0.00000 0.00000 0.00014 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 78 2S 0.00000 0.00000 -0.00049 0.00000 0.00000 79 2PX 0.00000 -0.00011 0.00000 0.00000 -0.00019 80 2PY 0.00000 0.00000 -0.00096 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 82 3S 0.00000 0.00000 0.01593 0.00000 0.00000 83 3PX 0.00000 0.00273 0.00000 0.00000 0.00734 84 3PY 0.00000 0.00000 0.02890 0.00000 0.00000 85 3PZ -0.00021 0.00000 0.00000 0.00546 0.00000 86 4S 0.00000 0.00000 0.00631 0.00000 0.00000 87 4PX 0.00000 0.00342 0.00000 0.00000 0.01631 88 4PY 0.00000 0.00000 0.02754 0.00000 0.00000 89 4PZ -0.00122 0.00000 0.00000 0.00947 0.00000 90 5D 0 0.00000 0.00000 0.00005 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00007 0.00000 93 5D+2 0.00000 0.00000 0.00014 0.00000 0.00000 94 5D-2 0.00000 0.00014 0.00000 0.00000 0.00000 11 12 13 14 15 11 6PY 0.03180 12 6PZ 0.00000 0.01254 13 7D 0 0.00000 0.00000 1.41530 14 7D+1 0.00000 0.00000 0.00000 1.60476 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.60476 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 0.16397 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.18037 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.18037 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 Cl 1S -0.00002 0.00000 0.00000 0.00000 0.00000 24 2S 0.00060 0.00000 -0.00002 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00001 0.00000 -0.00007 0.00000 0.00000 27 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00002 28 3S -0.00261 0.00000 0.00093 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY -0.00010 0.00000 0.00397 0.00000 0.00000 31 3PZ 0.00000 0.00454 0.00000 0.00000 -0.00282 32 4S -0.00352 0.00000 -0.00253 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00181 0.00000 -0.00110 0.00000 0.00000 35 4PZ 0.00000 0.00927 0.00000 0.00000 -0.01492 36 5D 0 0.00000 0.00000 0.00041 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00003 0.00000 38 5D-1 0.00000 0.00002 0.00000 0.00000 0.00154 39 5D+2 0.00002 0.00000 0.00052 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 43 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 44 2PY -0.00019 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 -0.00012 0.00000 0.00002 0.00000 46 3S 0.00000 0.00000 0.00093 0.00000 0.00000 47 3PX 0.00000 0.00000 0.00397 0.00000 0.00000 48 3PY 0.00734 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00454 0.00000 -0.00282 0.00000 50 4S 0.00000 0.00000 -0.00253 0.00000 0.00000 51 4PX 0.00000 0.00000 -0.00110 0.00000 0.00000 52 4PY 0.01631 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00927 0.00000 -0.01492 0.00000 54 5D 0 0.00000 0.00000 0.00041 0.00000 0.00000 55 5D+1 0.00000 0.00002 0.00000 0.00154 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00003 57 5D+2 0.00000 0.00000 0.00052 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 61 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 62 2PY -0.00019 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 -0.00012 0.00000 0.00002 0.00000 64 3S 0.00000 0.00000 0.00093 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00397 0.00000 0.00000 66 3PY 0.00734 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00454 0.00000 -0.00282 0.00000 68 4S 0.00000 0.00000 -0.00253 0.00000 0.00000 69 4PX 0.00000 0.00000 -0.00110 0.00000 0.00000 70 4PY 0.01631 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00927 0.00000 -0.01492 0.00000 72 5D 0 0.00000 0.00000 0.00041 0.00000 0.00000 73 5D+1 0.00000 0.00002 0.00000 0.00154 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00003 75 5D+2 0.00000 0.00000 0.00052 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00002 0.00000 0.00000 0.00000 0.00000 78 2S 0.00060 0.00000 -0.00002 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00001 0.00000 -0.00007 0.00000 0.00000 81 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00002 82 3S -0.00261 0.00000 0.00093 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00010 0.00000 0.00397 0.00000 0.00000 85 3PZ 0.00000 0.00454 0.00000 0.00000 -0.00282 86 4S -0.00352 0.00000 -0.00253 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00181 0.00000 -0.00110 0.00000 0.00000 89 4PZ 0.00000 0.00927 0.00000 0.00000 -0.01492 90 5D 0 0.00000 0.00000 0.00041 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00003 0.00000 92 5D-1 0.00000 0.00002 0.00000 0.00000 0.00154 93 5D+2 0.00002 0.00000 0.00052 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7D+2 0.61232 17 7D-2 0.00000 1.62489 18 8D 0 0.00000 0.00000 0.11186 19 8D+1 0.00000 0.00000 0.00000 0.11797 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.11797 21 8D+2 0.07765 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.20005 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S -0.00005 0.00000 -0.00019 0.00000 0.00000 25 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 26 2PY -0.00041 0.00000 -0.00019 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00024 28 3S 0.00187 0.00000 0.00432 0.00000 0.00000 29 3PX 0.00000 -0.00220 0.00000 0.00000 0.00000 30 3PY 0.02464 0.00000 0.00273 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00631 32 4S -0.00621 0.00000 -0.00276 0.00000 0.00000 33 4PX 0.00000 -0.01463 0.00000 0.00000 0.00000 34 4PY 0.00951 0.00000 -0.00047 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02041 36 5D 0 0.00032 0.00000 0.00023 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00010 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00175 39 5D+2 0.00120 0.00000 0.00003 0.00000 0.00000 40 5D-2 0.00000 0.00132 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S -0.00005 0.00000 -0.00019 0.00000 0.00000 43 2PX -0.00041 0.00000 -0.00019 0.00000 0.00000 44 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00024 0.00000 46 3S 0.00187 0.00000 0.00432 0.00000 0.00000 47 3PX 0.02464 0.00000 0.00273 0.00000 0.00000 48 3PY 0.00000 -0.00220 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.00631 0.00000 50 4S -0.00621 0.00000 -0.00276 0.00000 0.00000 51 4PX 0.00951 0.00000 -0.00047 0.00000 0.00000 52 4PY 0.00000 -0.01463 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 -0.02041 0.00000 54 5D 0 0.00032 0.00000 0.00023 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00175 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00010 57 5D+2 0.00120 0.00000 0.00003 0.00000 0.00000 58 5D-2 0.00000 0.00132 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S -0.00005 0.00000 -0.00019 0.00000 0.00000 61 2PX -0.00041 0.00000 -0.00019 0.00000 0.00000 62 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00024 0.00000 64 3S 0.00187 0.00000 0.00432 0.00000 0.00000 65 3PX 0.02464 0.00000 0.00273 0.00000 0.00000 66 3PY 0.00000 -0.00220 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 -0.00631 0.00000 68 4S -0.00621 0.00000 -0.00276 0.00000 0.00000 69 4PX 0.00951 0.00000 -0.00047 0.00000 0.00000 70 4PY 0.00000 -0.01463 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 -0.02041 0.00000 72 5D 0 0.00032 0.00000 0.00023 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00175 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00010 75 5D+2 0.00120 0.00000 0.00003 0.00000 0.00000 76 5D-2 0.00000 0.00132 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00005 0.00000 -0.00019 0.00000 0.00000 79 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 80 2PY -0.00041 0.00000 -0.00019 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00024 82 3S 0.00187 0.00000 0.00432 0.00000 0.00000 83 3PX 0.00000 -0.00220 0.00000 0.00000 0.00000 84 3PY 0.02464 0.00000 0.00273 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00631 86 4S -0.00621 0.00000 -0.00276 0.00000 0.00000 87 4PX 0.00000 -0.01463 0.00000 0.00000 0.00000 88 4PY 0.00951 0.00000 -0.00047 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02041 90 5D 0 0.00032 0.00000 0.00023 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00010 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00175 93 5D+2 0.00120 0.00000 0.00003 0.00000 0.00000 94 5D-2 0.00000 0.00132 0.00000 0.00000 0.00000 21 22 23 24 25 21 8D+2 0.05930 22 8D-2 0.00000 0.14339 23 2 Cl 1S 0.00003 0.00000 2.16344 24 2S -0.00121 0.00000 -0.16745 2.40649 25 2PX 0.00000 0.00020 0.00000 0.00000 2.12137 26 2PY -0.00120 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.01179 0.00000 0.00103 -0.16354 0.00000 29 3PX 0.00000 -0.00606 0.00000 0.00000 -0.11108 30 3PY 0.01751 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.00607 0.00000 0.00271 -0.07752 0.00000 33 4PX 0.00000 -0.02269 0.00000 0.00000 -0.01842 34 4PY 0.00378 0.00000 0.00000 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00002 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00033 0.00000 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00164 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00003 0.00000 0.00000 0.00000 0.00000 42 2S -0.00121 0.00000 0.00000 0.00000 0.00000 43 2PX -0.00120 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.01179 0.00000 0.00000 0.00000 0.00000 47 3PX 0.01751 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 -0.00606 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.00607 0.00000 0.00000 0.00000 0.00002 51 4PX 0.00378 0.00000 0.00000 0.00001 0.00002 52 4PY 0.00000 -0.02269 0.00000 0.00008 0.00003 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00002 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00033 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00164 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00003 0.00000 0.00000 0.00000 0.00000 60 2S -0.00121 0.00000 0.00000 0.00000 0.00000 61 2PX -0.00120 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.01179 0.00000 0.00000 0.00000 0.00000 65 3PX 0.01751 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 -0.00606 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.00607 0.00000 0.00000 0.00000 0.00002 69 4PX 0.00378 0.00000 0.00000 0.00001 0.00002 70 4PY 0.00000 -0.02269 0.00000 0.00008 0.00003 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00002 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00033 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00164 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00003 0.00000 0.00000 0.00000 0.00000 78 2S -0.00121 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 80 2PY -0.00120 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.01179 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 -0.00606 0.00000 0.00000 0.00000 84 3PY 0.01751 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00607 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 -0.02269 0.00000 0.00000 0.00000 88 4PY 0.00378 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00002 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00033 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00164 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PY 2.09025 27 2PZ 0.00000 2.11781 28 3S 0.00000 0.00000 1.12309 29 3PX 0.00000 0.00000 0.00000 1.01138 30 3PY -0.08424 0.00000 0.00000 0.00000 0.79863 31 3PZ 0.00000 -0.10773 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.39376 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.38023 0.00000 34 4PY -0.01285 0.00000 0.00000 0.00000 0.25261 35 4PZ 0.00000 -0.01829 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.00004 -0.00001 47 3PX 0.00000 0.00000 -0.00001 -0.00006 0.00004 48 3PY 0.00000 0.00000 -0.00004 -0.00011 -0.00006 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 -0.00006 -0.00097 -0.00012 51 4PX -0.00003 0.00000 -0.00013 -0.00081 0.00126 52 4PY 0.00003 0.00000 -0.00132 -0.00124 -0.00116 53 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 -0.00004 -0.00001 65 3PX 0.00000 0.00000 -0.00001 -0.00006 0.00004 66 3PY 0.00000 0.00000 -0.00004 -0.00011 -0.00006 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 -0.00006 -0.00097 -0.00012 69 4PX -0.00003 0.00000 -0.00013 -0.00081 0.00126 70 4PY 0.00003 0.00000 -0.00132 -0.00124 -0.00116 71 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 -0.00001 0.00000 -0.00007 87 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 88 4PY 0.00000 0.00000 -0.00006 0.00000 -0.00042 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.98107 32 4S 0.00000 0.24560 33 4PX 0.00000 0.00000 0.37666 34 4PY 0.00000 0.00000 0.00000 0.21625 35 4PZ 0.37642 0.00000 0.00000 0.00000 0.37876 36 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00008 0.00001 0.00000 43 2PX 0.00000 0.00000 0.00003 -0.00003 0.00000 44 2PY 0.00000 0.00002 0.00003 0.00002 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 3S 0.00000 -0.00006 -0.00132 -0.00013 0.00000 47 3PX 0.00000 -0.00012 -0.00116 0.00126 0.00000 48 3PY 0.00000 -0.00097 -0.00124 -0.00081 0.00000 49 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00037 50 4S 0.00000 0.00003 -0.00404 -0.00072 0.00000 51 4PX 0.00000 -0.00072 -0.00257 0.00410 0.00000 52 4PY 0.00000 -0.00404 -0.00074 -0.00257 0.00000 53 4PZ -0.00037 0.00000 0.00000 0.00000 -0.00195 54 5D 0 0.00000 0.00000 0.00002 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00001 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00002 0.00000 0.00000 58 5D-2 0.00000 -0.00001 -0.00004 0.00008 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00008 0.00001 0.00000 61 2PX 0.00000 0.00000 0.00003 -0.00003 0.00000 62 2PY 0.00000 0.00002 0.00003 0.00002 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 3S 0.00000 -0.00006 -0.00132 -0.00013 0.00000 65 3PX 0.00000 -0.00012 -0.00116 0.00126 0.00000 66 3PY 0.00000 -0.00097 -0.00124 -0.00081 0.00000 67 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00037 68 4S 0.00000 0.00003 -0.00404 -0.00072 0.00000 69 4PX 0.00000 -0.00072 -0.00257 0.00410 0.00000 70 4PY 0.00000 -0.00404 -0.00074 -0.00257 0.00000 71 4PZ -0.00037 0.00000 0.00000 0.00000 -0.00195 72 5D 0 0.00000 0.00000 0.00002 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00001 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00002 0.00000 0.00000 76 5D-2 0.00000 -0.00001 -0.00004 0.00008 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 -0.00001 0.00000 -0.00006 0.00000 83 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 84 3PY 0.00000 -0.00007 0.00000 -0.00042 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 86 4S 0.00000 0.00006 0.00000 -0.00076 0.00000 87 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000 88 4PY 0.00000 -0.00076 0.00000 -0.00443 0.00000 89 4PZ -0.00001 0.00000 0.00000 0.00000 -0.00020 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5D 0 0.00073 37 5D+1 0.00000 0.00007 38 5D-1 0.00000 0.00000 0.00186 39 5D+2 0.00000 0.00000 0.00000 0.00189 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00146 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 -0.00001 51 4PX 0.00000 0.00000 0.00000 0.00000 0.00008 52 4PY 0.00002 0.00000 0.00000 0.00002 -0.00004 53 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 -0.00001 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00008 70 4PY 0.00002 0.00000 0.00000 0.00002 -0.00004 71 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3 Cl 1S 2.16344 42 2S -0.16745 2.40649 43 2PX 0.00000 0.00000 2.09025 44 2PY 0.00000 0.00000 0.00000 2.12137 45 2PZ 0.00000 0.00000 0.00000 0.00000 2.11781 46 3S 0.00103 -0.16354 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 -0.08424 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 -0.11108 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10773 50 4S 0.00271 -0.07752 0.00000 0.00000 0.00000 51 4PX 0.00000 0.00000 -0.01285 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 -0.01842 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01829 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 0.00000 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00002 0.00000 87 4PX 0.00000 0.00008 0.00003 0.00003 0.00000 88 4PY 0.00000 0.00001 -0.00003 0.00002 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 3S 1.12309 47 3PX 0.00000 0.79863 48 3PY 0.00000 0.00000 1.01138 49 3PZ 0.00000 0.00000 0.00000 0.98107 50 4S 0.39376 0.00000 0.00000 0.00000 0.24560 51 4PX 0.00000 0.25261 0.00000 0.00000 0.00000 52 4PY 0.00000 0.00000 0.38023 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.37642 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 65 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.00001 -0.00007 0.00000 0.00000 0.00006 69 4PX -0.00006 -0.00042 0.00000 0.00000 -0.00076 70 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 -0.00001 -0.00004 0.00000 -0.00006 83 3PX -0.00004 -0.00006 -0.00011 0.00000 -0.00097 84 3PY -0.00001 0.00004 -0.00006 0.00000 -0.00012 85 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4S -0.00006 -0.00012 -0.00097 0.00000 0.00003 87 4PX -0.00132 -0.00116 -0.00124 0.00000 -0.00404 88 4PY -0.00013 0.00126 -0.00081 0.00000 -0.00072 89 4PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 51 52 53 54 55 51 4PX 0.21625 52 4PY 0.00000 0.37666 53 4PZ 0.00000 0.00000 0.37876 54 5D 0 0.00000 0.00000 0.00000 0.00073 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00186 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S -0.00006 0.00000 0.00000 0.00000 0.00000 65 3PX -0.00042 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 68 4S -0.00076 0.00000 0.00000 0.00000 0.00000 69 4PX -0.00443 0.00000 0.00000 0.00000 0.00000 70 4PY 0.00000 -0.00018 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.00020 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00001 0.00008 0.00000 0.00000 0.00000 79 2PX 0.00002 0.00003 0.00000 0.00000 0.00000 80 2PY -0.00003 0.00003 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 82 3S -0.00013 -0.00132 0.00000 0.00000 0.00000 83 3PX -0.00081 -0.00124 0.00000 0.00000 0.00000 84 3PY 0.00126 -0.00116 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 -0.00037 0.00000 0.00000 86 4S -0.00072 -0.00404 0.00000 0.00000 0.00000 87 4PX -0.00257 -0.00074 0.00000 0.00002 0.00000 88 4PY 0.00410 -0.00257 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 -0.00195 0.00000 0.00001 90 5D 0 0.00000 0.00002 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00001 0.00000 0.00000 93 5D+2 0.00000 0.00002 0.00000 0.00000 0.00000 94 5D-2 0.00008 -0.00004 0.00000 0.00000 0.00000 56 57 58 59 60 56 5D-1 0.00007 57 5D+2 0.00000 0.00189 58 5D-2 0.00000 0.00000 0.00146 59 4 Cl 1S 0.00000 0.00000 0.00000 2.16344 60 2S 0.00000 0.00000 0.00000 -0.16745 2.40649 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00103 -0.16354 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00271 -0.07752 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 -0.00001 0.00000 0.00000 87 4PX 0.00000 0.00002 -0.00004 0.00000 0.00008 88 4PY 0.00000 0.00000 0.00008 0.00000 0.00001 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PX 2.09025 62 2PY 0.00000 2.12137 63 2PZ 0.00000 0.00000 2.11781 64 3S 0.00000 0.00000 0.00000 1.12309 65 3PX -0.08424 0.00000 0.00000 0.00000 0.79863 66 3PY 0.00000 -0.11108 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.10773 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.39376 0.00000 69 4PX -0.01285 0.00000 0.00000 0.00000 0.25261 70 4PY 0.00000 -0.01842 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.01829 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 83 3PX 0.00000 0.00000 0.00000 -0.00004 -0.00006 84 3PY 0.00000 0.00000 0.00000 -0.00001 0.00004 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00002 0.00000 -0.00006 -0.00012 87 4PX 0.00003 0.00003 0.00000 -0.00132 -0.00116 88 4PY -0.00003 0.00002 0.00000 -0.00013 0.00126 89 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PY 1.01138 67 3PZ 0.00000 0.98107 68 4S 0.00000 0.00000 0.24560 69 4PX 0.00000 0.00000 0.00000 0.21625 70 4PY 0.38023 0.00000 0.00000 0.00000 0.37666 71 4PZ 0.00000 0.37642 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00001 0.00008 79 2PX 0.00000 0.00000 0.00002 0.00002 0.00003 80 2PY 0.00000 0.00000 0.00000 -0.00003 0.00003 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00004 0.00000 -0.00006 -0.00013 -0.00132 83 3PX -0.00011 0.00000 -0.00097 -0.00081 -0.00124 84 3PY -0.00006 0.00000 -0.00012 0.00126 -0.00116 85 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 86 4S -0.00097 0.00000 0.00003 -0.00072 -0.00404 87 4PX -0.00124 0.00000 -0.00404 -0.00257 -0.00074 88 4PY -0.00081 0.00000 -0.00072 0.00410 -0.00257 89 4PZ 0.00000 -0.00037 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00002 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00002 94 5D-2 0.00000 0.00000 -0.00001 0.00008 -0.00004 71 72 73 74 75 71 4PZ 0.37876 72 5D 0 0.00000 0.00073 73 5D+1 0.00000 0.00000 0.00186 74 5D-1 0.00000 0.00000 0.00000 0.00007 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00189 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00037 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00002 0.00000 0.00000 0.00002 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ -0.00195 0.00000 0.00001 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00001 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5D-2 0.00146 77 5 Cl 1S 0.00000 2.16344 78 2S 0.00000 -0.16745 2.40649 79 2PX 0.00000 0.00000 0.00000 2.12137 80 2PY 0.00000 0.00000 0.00000 0.00000 2.09025 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00103 -0.16354 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 -0.11108 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 -0.08424 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00001 0.00271 -0.07752 0.00000 0.00000 87 4PX -0.00004 0.00000 0.00000 -0.01842 0.00000 88 4PY 0.00008 0.00000 0.00000 0.00000 -0.01285 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 2.11781 82 3S 0.00000 1.12309 83 3PX 0.00000 0.00000 1.01138 84 3PY 0.00000 0.00000 0.00000 0.79863 85 3PZ -0.10773 0.00000 0.00000 0.00000 0.98107 86 4S 0.00000 0.39376 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.38023 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.25261 0.00000 89 4PZ -0.01829 0.00000 0.00000 0.00000 0.37642 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4S 0.24560 87 4PX 0.00000 0.37666 88 4PY 0.00000 0.00000 0.21625 89 4PZ 0.00000 0.00000 0.00000 0.37876 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00073 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 5D+1 0.00007 92 5D-1 0.00000 0.00186 93 5D+2 0.00000 0.00000 0.00189 94 5D-2 0.00000 0.00000 0.00000 0.00146 Gross orbital populations: 1 1 1 Pt 1S 0.27065 2 2S 2.01114 3 3S 0.42914 4 4PX 2.00031 5 4PY 2.00031 6 4PZ 1.99594 7 5PX 0.18835 8 5PY 0.18835 9 5PZ 0.08164 10 6PX 0.05897 11 6PY 0.05897 12 6PZ 0.07396 13 7D 0 1.58773 14 7D+1 1.75286 15 7D-1 1.75286 16 7D+2 0.81347 17 7D-2 1.76297 18 8D 0 0.29066 19 8D+1 0.24907 20 8D-1 0.24907 21 8D+2 0.23691 22 8D-2 0.23578 23 2 Cl 1S 1.99965 24 2S 1.99703 25 2PX 1.99192 26 2PY 1.98955 27 2PZ 1.99179 28 3S 1.38979 29 3PX 1.27578 30 3PY 1.06647 31 3PZ 1.24964 32 4S 0.52526 33 4PX 0.69845 34 4PY 0.52163 35 4PZ 0.71426 36 5D 0 0.00187 37 5D+1 0.00020 38 5D-1 0.00526 39 5D+2 0.00454 40 5D-2 0.00461 41 3 Cl 1S 1.99965 42 2S 1.99703 43 2PX 1.98955 44 2PY 1.99192 45 2PZ 1.99179 46 3S 1.38979 47 3PX 1.06647 48 3PY 1.27578 49 3PZ 1.24964 50 4S 0.52526 51 4PX 0.52163 52 4PY 0.69845 53 4PZ 0.71426 54 5D 0 0.00187 55 5D+1 0.00526 56 5D-1 0.00020 57 5D+2 0.00454 58 5D-2 0.00461 59 4 Cl 1S 1.99965 60 2S 1.99703 61 2PX 1.98955 62 2PY 1.99192 63 2PZ 1.99179 64 3S 1.38979 65 3PX 1.06647 66 3PY 1.27578 67 3PZ 1.24964 68 4S 0.52526 69 4PX 0.52163 70 4PY 0.69845 71 4PZ 0.71426 72 5D 0 0.00187 73 5D+1 0.00526 74 5D-1 0.00020 75 5D+2 0.00454 76 5D-2 0.00461 77 5 Cl 1S 1.99965 78 2S 1.99703 79 2PX 1.99192 80 2PY 1.98955 81 2PZ 1.99179 82 3S 1.38979 83 3PX 1.27578 84 3PY 1.06647 85 3PZ 1.24964 86 4S 0.52526 87 4PX 0.69845 88 4PY 0.52163 89 4PZ 0.71426 90 5D 0 0.00187 91 5D+1 0.00020 92 5D-1 0.00526 93 5D+2 0.00454 94 5D-2 0.00461 Condensed to atoms (all electrons): 1 2 3 4 5 1 Pt 17.677902 0.152803 0.152803 0.152803 0.152803 2 Cl 0.152803 17.328093 -0.022896 -0.022896 -0.007382 3 Cl 0.152803 -0.022896 17.328093 -0.007382 -0.022896 4 Cl 0.152803 -0.022896 -0.007382 17.328093 -0.022896 5 Cl 0.152803 -0.007382 -0.022896 -0.022896 17.328093 Mulliken charges: 1 1 Pt -0.289112 2 Cl -0.427722 3 Cl -0.427722 4 Cl -0.427722 5 Cl -0.427722 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pt -0.289112 2 Cl -0.427722 3 Cl -0.427722 4 Cl -0.427722 5 Cl -0.427722 Electronic spatial extent (au): = 1487.0457 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.4087 YY= -109.4087 ZZ= -83.4194 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6631 YY= -8.6631 ZZ= 17.3262 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1130.7070 YYYY= -1130.7070 ZZZZ= -115.4408 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -338.5561 XXZZ= -188.4803 YYZZ= -188.4803 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.408783933739D+02 E-N=-5.738067976383D+03 KE= 1.875696824146D+03 Symmetry AG KE= 7.449685204619D+02 Symmetry B1G KE= 9.597429588028D+01 Symmetry B2G KE= 5.016821224935D+01 Symmetry B3G KE= 5.016821224935D+01 Symmetry AU KE= 2.685805445953D-34 Symmetry B1U KE= 9.536609157996D+01 Symmetry B2U KE= 4.195257458628D+02 Symmetry B3U KE= 4.195257458628D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (EU)--O -101.165055 137.060742 2 (EU)--O -101.165055 137.060742 3 (B1G)--O -101.165041 137.062841 4 (A1G)--O -101.165038 137.063137 5 (EU)--O -9.095997 21.706928 6 (EU)--O -9.095997 21.706928 7 (B1G)--O -9.095954 21.712368 8 (A1G)--O -9.095945 21.713525 9 (B1G)--O -6.856741 20.531249 10 (A1G)--O -6.856712 20.538274 11 (EU)--O -6.856705 20.537534 12 (EU)--O -6.856705 20.537534 13 (A2U)--O -6.851028 20.548704 14 (B2U)--O -6.851027 20.548873 15 (EG)--O -6.851014 20.550840 16 (EG)--O -6.851014 20.550840 17 (A2G)--O -6.850491 20.545863 18 (EU)--O -6.850485 20.547943 19 (EU)--O -6.850485 20.547943 20 (B2G)--O -6.850460 20.552881 21 (A1G)--O -3.609879 1.660227 22 (EU)--O -1.840743 2.311955 23 (EU)--O -1.840743 2.311955 24 (A2U)--O -1.794012 2.315606 25 (A1G)--O -0.469503 2.888989 26 (B1G)--O -0.448642 3.125810 27 (EU)--O -0.444842 3.127707 28 (EU)--O -0.444842 3.127707 29 (A1G)--O -0.089528 2.009960 30 (B1G)--O -0.087222 2.258245 31 (B2G)--O -0.065452 1.893208 32 (EG)--O -0.017981 2.017098 33 (EG)--O -0.017981 2.017098 34 (EU)--O -0.012727 2.145342 35 (EU)--O -0.012727 2.145342 36 (A2U)--O 0.006071 1.972871 37 (B2U)--O 0.033628 2.296991 38 (EU)--O 0.036721 2.324722 39 (EU)--O 0.036721 2.324722 40 (A2G)--O 0.060497 2.520576 41 (A1G)--O 0.077403 1.919636 42 (B2G)--O 0.083798 2.474620 43 (EG)--O 0.096814 2.516168 44 (EG)--O 0.096814 2.516168 45 (B1G)--V 0.256303 2.884290 46 (A2U)--V 0.289168 0.323300 47 (EU)--V 0.300351 0.357950 48 (EU)--V 0.300351 0.357950 49 (A1G)--V 0.362805 1.741909 50 (A2U)--V 0.419632 0.684646 51 (EU)--V 0.572505 1.261611 52 (EU)--V 0.572505 1.261611 53 (A1G)--V 0.656782 2.439755 54 (B1G)--V 0.657630 2.349040 55 (B2G)--V 0.694029 1.752270 56 (EG)--V 0.715394 1.635512 57 (EG)--V 0.715394 1.635512 58 (B2G)--V 0.763365 2.761494 59 (EU)--V 0.786371 3.040408 60 (EU)--V 0.786371 3.040408 61 (EG)--V 0.791527 2.684427 62 (EG)--V 0.791527 2.684427 63 (A2U)--V 0.835427 2.863460 64 (B2U)--V 0.837932 2.898834 65 (A1G)--V 0.838146 2.697378 66 (EU)--V 0.841933 2.801112 67 (EU)--V 0.841933 2.801112 68 (B1G)--V 0.874216 2.454874 69 (A1G)--V 0.888246 2.236271 70 (A2G)--V 0.898415 2.810956 71 (EU)--V 1.026903 2.791564 72 (EU)--V 1.026903 2.791564 73 (B1G)--V 1.144803 2.867115 74 (B2U)--V 1.209834 2.636396 75 (B1U)--V 1.227465 2.624758 76 (A1U)--V 1.227910 2.625242 77 (EG)--V 1.228477 2.631812 78 (EG)--V 1.228477 2.631812 79 (EU)--V 1.230528 2.663265 80 (EU)--V 1.230528 2.663265 81 (A1G)--V 1.252999 2.660175 82 (A2G)--V 1.255779 2.755861 83 (EU)--V 1.261353 2.798689 84 (EU)--V 1.261353 2.798689 85 (A2U)--V 1.262968 2.657815 86 (B1G)--V 1.317860 3.161531 87 (EG)--V 1.372957 2.674403 88 (EG)--V 1.372957 2.674403 89 (A1G)--V 1.439689 2.899206 90 (EU)--V 1.449024 2.938297 91 (EU)--V 1.449024 2.938297 92 (B2G)--V 1.528319 2.829860 93 (B1G)--V 1.707635 3.050625 94 (A1G)--V 3.789687 1.705500 Total kinetic energy from orbitals= 1.875696824146D+03 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3713 LenC2= 387 LenP2D= 2651. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.038056665 0.000000000 3 17 0.038056665 0.000000000 0.000000000 4 17 -0.038056665 0.000000000 0.000000000 5 17 0.000000000 -0.038056665 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.038056665 RMS 0.019652377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038056665 RMS 0.019652377 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.22001 R2 0.00000 0.22001 R3 0.00000 0.00000 0.22001 R4 0.00000 0.00000 0.00000 0.22001 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.12615 0.12615 0.22001 Eigenvalues --- 0.22001 0.22001 0.22001 0.25000 RFO step: Lambda=-2.37648179D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.07745967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.17D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 0.03806 0.00000 0.15000 0.15000 4.45858 R2 4.30858 0.03806 0.00000 0.15000 0.15000 4.45858 R3 4.30858 0.03806 0.00000 0.15000 0.15000 4.45858 R4 4.30858 0.03806 0.00000 0.15000 0.15000 4.45858 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.038057 0.000450 NO RMS Force 0.019652 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy=-1.293360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.743034 0.232198 0.000000 2 17 0 0.743034 2.591575 0.000000 3 17 0 3.102411 0.232198 0.000000 4 17 0 -1.616343 0.232198 0.000000 5 17 0 0.743034 -2.127178 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.359377 0.000000 3 Cl 2.359377 3.336662 0.000000 4 Cl 2.359377 3.336662 4.718753 0.000000 5 Cl 2.359377 4.718753 3.336662 3.336662 0.000000 Stoichiometry Cl4Pt(2-) Framework group D4H[O(Pt),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.359377 0.000000 3 17 0 2.359377 0.000000 0.000000 4 17 0 -2.359377 0.000000 0.000000 5 17 0 0.000000 -2.359377 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981094 1.2981094 0.6490547 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 251 primitive gaussians, 100 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 522.6816044003 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3713 LenC2= 383 LenP2D= 2611. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 94 RedAO= T EigKep= 2.25D-02 NBF= 25 10 7 7 2 11 16 16 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 25 10 7 7 2 11 16 16 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A1G) (B1G) (A1G) (EU) (EU) (A2U) (B2U) (EG) (EG) (A2G) (EU) (EU) (B2G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B2G) (EG) (EG) (EU) (EU) (A2U) (B2U) (EU) (EU) (A2G) (A1G) (B2G) (EG) (EG) Virtual (A1G) (B1G) (A1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B2G) (B2G) (B2G) (A2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=11344387. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1960.11472758 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0452 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3713 LenC2= 383 LenP2D= 2611. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.013938592 0.000000000 3 17 0.013938592 0.000000000 0.000000000 4 17 -0.013938592 0.000000000 0.000000000 5 17 0.000000000 -0.013938592 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013938592 RMS 0.007197858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013938592 RMS 0.007197858 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.52D-02 DEPred=-1.29D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.17D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.20520 R2 -0.01481 0.20520 R3 -0.01481 -0.01481 0.20520 R4 -0.01481 -0.01481 -0.01481 0.20520 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.12615 0.12615 0.16079 Eigenvalues --- 0.22001 0.22001 0.22001 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.82519. Iteration 1 RMS(Cart)= 0.06391918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.19D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45858 0.01394 0.12378 0.00000 0.12378 4.58235 R2 4.45858 0.01394 0.12378 0.00000 0.12378 4.58235 R3 4.45858 0.01394 0.12378 0.00000 0.12378 4.58235 R4 4.45858 0.01394 0.12378 0.00000 0.12378 4.58235 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013939 0.000450 NO RMS Force 0.007198 0.000300 NO Maximum Displacement 0.123779 0.001800 NO RMS Displacement 0.063919 0.001200 NO Predicted change in Energy=-1.974304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.743034 0.232198 0.000000 2 17 0 0.743034 2.657076 0.000000 3 17 0 3.167912 0.232198 0.000000 4 17 0 -1.681844 0.232198 0.000000 5 17 0 0.743034 -2.192679 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.424878 0.000000 3 Cl 2.424878 3.429295 0.000000 4 Cl 2.424878 3.429295 4.849755 0.000000 5 Cl 2.424878 4.849755 3.429295 3.429295 0.000000 Stoichiometry Cl4Pt(2-) Framework group D4H[O(Pt),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.424878 0.000000 3 17 0 2.424878 0.000000 0.000000 4 17 0 -2.424878 0.000000 0.000000 5 17 0 0.000000 -2.424878 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289273 1.2289273 0.6144636 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 251 primitive gaussians, 100 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 508.5628838860 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3713 LenC2= 383 LenP2D= 2587. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 94 RedAO= T EigKep= 2.43D-02 NBF= 25 10 7 7 2 11 16 16 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 25 10 7 7 2 11 16 16 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EU) (EU) (A1G) (B1G) (EU) (EU) (B1G) (A1G) (B1G) (EU) (EU) (A1G) (A2U) (B2U) (EG) (EG) (A2G) (EU) (EU) (B2G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B2G) (EG) (EG) (EU) (EU) (A2U) (B2U) (EU) (EU) (A2G) (A1G) (B2G) (EG) (EG) Virtual (A1G) (B1G) (A1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B2G) (B2G) (A2G) (B2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=11344387. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1960.11792349 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0453 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3713 LenC2= 383 LenP2D= 2587. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.000000000 0.000000000 0.000000000 2 17 0.000000000 -0.000295405 0.000000000 3 17 -0.000295405 0.000000000 0.000000000 4 17 0.000295405 0.000000000 0.000000000 5 17 0.000000000 0.000295405 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295405 RMS 0.000152547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295405 RMS 0.000152547 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.20D-03 DEPred=-1.97D-03 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4267D-01 Trust test= 1.62D+00 RLast= 2.48D-01 DXMaxT set to 7.43D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19376 R2 -0.02625 0.19376 R3 -0.02625 -0.02625 0.19376 R4 -0.02625 -0.02625 -0.02625 0.19376 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.11500 0.12615 0.12615 Eigenvalues --- 0.22001 0.22001 0.22001 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02433. Iteration 1 RMS(Cart)= 0.00155536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.21D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58235 -0.00030 -0.00301 0.00000 -0.00301 4.57934 R2 4.58235 -0.00030 -0.00301 0.00000 -0.00301 4.57934 R3 4.58235 -0.00030 -0.00301 0.00000 -0.00301 4.57934 R4 4.58235 -0.00030 -0.00301 0.00000 -0.00301 4.57934 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.003012 0.001800 NO RMS Displacement 0.001555 0.001200 NO Predicted change in Energy=-1.472548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.743034 0.232198 0.000000 2 17 0 0.743034 2.655482 0.000000 3 17 0 3.166318 0.232198 0.000000 4 17 0 -1.680250 0.232198 0.000000 5 17 0 0.743034 -2.191086 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.423284 0.000000 3 Cl 2.423284 3.427041 0.000000 4 Cl 2.423284 3.427041 4.846567 0.000000 5 Cl 2.423284 4.846567 3.427041 3.427041 0.000000 Stoichiometry Cl4Pt(2-) Framework group D4H[O(Pt),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.423284 0.000000 3 17 0 2.423284 0.000000 0.000000 4 17 0 -2.423284 0.000000 0.000000 5 17 0 0.000000 -2.423284 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305444 1.2305444 0.6152722 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 251 primitive gaussians, 100 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 508.8973779389 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3713 LenC2= 383 LenP2D= 2587. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 94 RedAO= T EigKep= 2.42D-02 NBF= 25 10 7 7 2 11 16 16 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 25 10 7 7 2 11 16 16 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EU) (EU) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B1G) (EU) (EU) (A1G) (A2U) (B2U) (EG) (EG) (A2G) (EU) (EU) (B2G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B2G) (EU) (EU) (EG) (EG) (A2U) (B2U) (EU) (EU) (A2G) (B2G) (A1G) (EG) (EG) Virtual (A1G) (B1G) (A1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B2G) (B2G) (A2G) (B2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) Keep R1 ints in memory in symmetry-blocked form, NReq=11344387. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1960.11792527 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0453 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3713 LenC2= 383 LenP2D= 2587. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000766 0.000000000 3 17 0.000000766 0.000000000 0.000000000 4 17 -0.000000766 0.000000000 0.000000000 5 17 0.000000000 -0.000000766 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000766 RMS 0.000000396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000766 RMS 0.000000396 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.78D-06 DEPred=-1.47D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-03 DXNew= 1.2490D+00 1.8072D-02 Trust test= 1.21D+00 RLast= 6.02D-03 DXMaxT set to 7.43D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18959 R2 -0.03042 0.18959 R3 -0.03042 -0.03042 0.18959 R4 -0.03042 -0.03042 -0.03042 0.18959 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.09833 0.12615 0.12615 Eigenvalues --- 0.22001 0.22001 0.22001 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.43681434D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.99741 0.00259 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.99D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57934 0.00000 0.00001 0.00000 0.00001 4.57935 R2 4.57934 0.00000 0.00001 0.00000 0.00001 4.57935 R3 4.57934 0.00000 0.00001 0.00000 0.00001 4.57935 R4 4.57934 0.00000 0.00001 0.00000 0.00001 4.57935 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.193513D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4233 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4233 -DE/DX = 0.0 ! ! R3 R(1,4) 2.4233 -DE/DX = 0.0 ! ! R4 R(1,5) 2.4233 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,5,4,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(3,1,4,5,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,5,4,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(3,1,4,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.743034 0.232198 0.000000 2 17 0 0.743034 2.655482 0.000000 3 17 0 3.166318 0.232198 0.000000 4 17 0 -1.680250 0.232198 0.000000 5 17 0 0.743034 -2.191086 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.423284 0.000000 3 Cl 2.423284 3.427041 0.000000 4 Cl 2.423284 3.427041 4.846567 0.000000 5 Cl 2.423284 4.846567 3.427041 3.427041 0.000000 Stoichiometry Cl4Pt(2-) Framework group D4H[O(Pt),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.423284 0.000000 3 17 0 2.423284 0.000000 0.000000 4 17 0 -2.423284 0.000000 0.000000 5 17 0 0.000000 -2.423284 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305444 1.2305444 0.6152722 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EU) (EU) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B1G) (EU) (EU) (A1G) (A2U) (B2U) (EG) (EG) (A2G) (EU) (EU) (B2G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B2G) (EU) (EU) (EG) (EG) (A2U) (B2U) (EU) (EU) (A2G) (B2G) (A1G) (EG) (EG) Virtual (B1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (B1G) (A1G) (EG) (EG) (B2G) (B2G) (EU) (EU) (EG) (EG) (A1G) (B2U) (A2U) (EU) (EU) (B1G) (A1G) (A2G) (EU) (EU) (B1G) (B2U) (EU) (EU) (EG) (EG) (B1U) (A1U) (A2G) (EU) (EU) (A1G) (A2U) (B1G) (EG) (EG) (A1G) (EU) (EU) (B2G) (B1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.17584-101.17584-101.17583-101.17583 -9.10505 Alpha occ. eigenvalues -- -9.10505 -9.10501 -9.10501 -6.86592 -6.86589 Alpha occ. eigenvalues -- -6.86589 -6.86588 -6.86023 -6.86022 -6.86021 Alpha occ. eigenvalues -- -6.86021 -6.85976 -6.85975 -6.85975 -6.85971 Alpha occ. eigenvalues -- -3.62024 -1.84808 -1.84808 -1.80408 -0.46269 Alpha occ. eigenvalues -- -0.44869 -0.44801 -0.44801 -0.07983 -0.07175 Alpha occ. eigenvalues -- -0.04907 -0.01320 -0.01320 -0.01140 -0.01140 Alpha occ. eigenvalues -- 0.00575 0.02573 0.02870 0.02870 0.04632 Alpha occ. eigenvalues -- 0.06499 0.06837 0.07748 0.07748 Alpha virt. eigenvalues -- 0.21230 0.28388 0.29875 0.29875 0.32182 Alpha virt. eigenvalues -- 0.40954 0.54143 0.54143 0.65186 0.65752 Alpha virt. eigenvalues -- 0.69788 0.69788 0.70462 0.72611 0.76534 Alpha virt. eigenvalues -- 0.76534 0.79605 0.79605 0.82074 0.82135 Alpha virt. eigenvalues -- 0.82657 0.84410 0.84410 0.85220 0.86136 Alpha virt. eigenvalues -- 0.90076 1.00293 1.00293 1.11543 1.20604 Alpha virt. eigenvalues -- 1.22009 1.22009 1.22170 1.22170 1.22185 Alpha virt. eigenvalues -- 1.22194 1.23077 1.23451 1.23451 1.23745 Alpha virt. eigenvalues -- 1.24623 1.25322 1.33556 1.33556 1.42449 Alpha virt. eigenvalues -- 1.42671 1.42671 1.45955 1.69124 4.23854 Molecular Orbital Coefficients: 1 2 3 4 5 (EU)--O (EU)--O (A1G)--O (B1G)--O (EU)--O Eigenvalues -- -101.17584-101.17584-101.17583-101.17583 -9.10505 1 1 Pt 1S 0.00000 0.00000 0.00031 0.00000 0.00000 2 2S 0.00000 0.00000 0.00034 0.00000 0.00000 3 3S 0.00000 0.00000 -0.00364 0.00000 0.00000 4 4PX 0.00000 -0.00012 0.00000 0.00000 0.00068 5 4PY -0.00012 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 -0.00166 0.00000 0.00000 0.00863 8 5PY -0.00166 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 -0.00058 0.00000 0.00000 0.00336 11 6PY -0.00058 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 -0.00010 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 0.00004 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00109 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 0.00076 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.70462 0.00000 0.49824 0.49824 0.00000 24 2S 0.00898 0.00000 0.00633 0.00636 0.00000 25 2PX 0.00000 -0.00001 0.00000 0.00000 0.00004 26 2PY -0.00004 0.00000 -0.00002 -0.00003 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00361 0.00000 -0.00253 -0.00238 0.00000 29 3PX 0.00000 0.00004 0.00000 0.00000 -0.00021 30 3PY 0.00017 0.00000 0.00006 0.00013 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00314 0.00000 0.00253 0.00177 0.00000 33 4PX 0.00000 0.00008 0.00000 0.00000 -0.00041 34 4PY -0.00082 0.00000 -0.00073 -0.00056 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 -0.00004 0.00000 -0.00004 -0.00004 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 -0.00007 0.00000 -0.00007 -0.00005 0.00000 40 5D-2 0.00000 -0.00003 0.00000 0.00000 0.00012 41 3 Cl 1S 0.00000 0.70462 0.49824 -0.49824 -0.20201 42 2S 0.00000 0.00898 0.00633 -0.00636 0.72676 43 2PX 0.00000 -0.00004 -0.00002 0.00003 -0.00179 44 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 -0.00361 -0.00253 0.00238 0.02957 47 3PX 0.00000 0.00017 0.00006 -0.00013 -0.00099 48 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00314 0.00253 -0.00177 -0.01805 51 4PX 0.00000 -0.00082 -0.00073 0.00056 0.00432 52 4PY 0.00008 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 -0.00004 -0.00004 0.00004 0.00010 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00007 0.00007 -0.00005 -0.00016 58 5D-2 -0.00003 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.70462 0.49824 -0.49824 0.20201 60 2S 0.00000 -0.00898 0.00633 -0.00636 -0.72676 61 2PX 0.00000 -0.00004 0.00002 -0.00003 -0.00179 62 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00361 -0.00253 0.00238 -0.02957 65 3PX 0.00000 0.00017 -0.00006 0.00013 -0.00099 66 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 -0.00314 0.00253 -0.00177 0.01805 69 4PX 0.00000 -0.00082 0.00073 -0.00056 0.00432 70 4PY 0.00008 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00004 -0.00004 0.00004 -0.00010 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 -0.00007 0.00007 -0.00005 0.00016 76 5D-2 0.00003 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S -0.70462 0.00000 0.49824 0.49824 0.00000 78 2S -0.00898 0.00000 0.00633 0.00636 0.00000 79 2PX 0.00000 -0.00001 0.00000 0.00000 0.00004 80 2PY -0.00004 0.00000 0.00002 0.00003 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00361 0.00000 -0.00253 -0.00238 0.00000 83 3PX 0.00000 0.00004 0.00000 0.00000 -0.00021 84 3PY 0.00017 0.00000 -0.00006 -0.00013 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00314 0.00000 0.00253 0.00177 0.00000 87 4PX 0.00000 0.00008 0.00000 0.00000 -0.00041 88 4PY -0.00082 0.00000 0.00073 0.00056 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00004 0.00000 -0.00004 -0.00004 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00007 0.00000 -0.00007 -0.00005 0.00000 94 5D-2 0.00000 0.00003 0.00000 0.00000 -0.00012 6 7 8 9 10 (EU)--O (A1G)--O (B1G)--O (B1G)--O (EU)--O Eigenvalues -- -9.10505 -9.10501 -9.10501 -6.86592 -6.86589 1 1 Pt 1S 0.00000 -0.00108 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00154 0.00000 0.00000 0.00000 3 3S 0.00000 0.01765 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.00082 5 4PY 0.00068 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00513 8 5PY 0.00863 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00174 11 6PY 0.00336 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00046 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 -0.00019 0.00099 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 -0.00508 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 -0.00366 -0.00648 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S -0.20201 -0.14286 -0.14287 -0.00042 0.00000 24 2S 0.72676 0.51394 0.51385 0.00154 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00173 26 2PY -0.00179 -0.00131 -0.00125 0.49528 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.02957 0.02059 0.02002 -0.00047 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00043 30 3PY -0.00099 -0.00047 -0.00078 0.01527 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.01805 -0.01364 -0.01023 -0.00171 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 -0.00077 34 4PY 0.00432 0.00365 0.00292 -0.00326 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00010 0.00012 0.00012 0.00012 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00016 0.00019 0.00011 0.00040 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00004 41 3 Cl 1S 0.00000 -0.14286 0.14287 0.00042 -0.00060 42 2S 0.00000 0.51394 -0.51385 -0.00154 0.00202 43 2PX 0.00000 -0.00131 0.00125 -0.49528 0.70051 44 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.02059 -0.02002 0.00047 -0.00121 47 3PX 0.00000 -0.00047 0.00078 -0.01527 0.02122 48 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 -0.01364 0.01023 0.00171 0.00288 51 4PX 0.00000 0.00365 -0.00292 0.00326 -0.00851 52 4PY -0.00041 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00012 -0.00012 -0.00012 -0.00003 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 -0.00019 0.00011 0.00040 0.00004 58 5D-2 0.00012 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.14286 0.14287 0.00042 0.00060 60 2S 0.00000 0.51394 -0.51385 -0.00154 -0.00202 61 2PX 0.00000 0.00131 -0.00125 0.49528 0.70051 62 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.02059 -0.02002 0.00047 0.00121 65 3PX 0.00000 0.00047 -0.00078 0.01527 0.02122 66 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 -0.01364 0.01023 0.00171 -0.00288 69 4PX 0.00000 -0.00365 0.00292 -0.00326 -0.00851 70 4PY -0.00041 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00012 -0.00012 -0.00012 0.00003 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 -0.00019 0.00011 0.00040 -0.00004 76 5D-2 -0.00012 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.20201 -0.14286 -0.14287 -0.00042 0.00000 78 2S -0.72676 0.51394 0.51385 0.00154 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00173 80 2PY -0.00179 0.00131 0.00125 -0.49528 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.02957 0.02059 0.02002 -0.00047 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00043 84 3PY -0.00099 0.00047 0.00078 -0.01527 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.01805 -0.01364 -0.01023 -0.00171 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 -0.00077 88 4PY 0.00432 -0.00365 -0.00292 0.00326 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 -0.00010 0.00012 0.00012 0.00012 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 -0.00016 0.00019 0.00011 0.00040 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00004 11 12 13 14 15 (EU)--O (A1G)--O (A2U)--O (B2U)--O (EG)--O Eigenvalues -- -6.86589 -6.86588 -6.86023 -6.86022 -6.86021 1 1 Pt 1S 0.00000 -0.00064 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00117 0.00000 0.00000 0.00000 3 3S 0.00000 -0.00114 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00082 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00012 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00513 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00100 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00174 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00203 0.00000 0.00000 13 7D 0 0.00000 0.00016 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 -0.00012 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 -0.00149 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 0.00126 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 Cl 1S -0.00060 -0.00040 0.00000 0.00000 0.00000 24 2S 0.00202 0.00149 0.00000 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.70051 0.49538 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.49549 0.49549 0.70076 28 3S -0.00121 -0.00014 0.00000 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.02122 0.01470 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.01440 0.01436 0.02018 32 4S 0.00288 -0.00011 0.00000 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY -0.00851 -0.00396 0.00000 0.00000 0.00000 35 4PZ 0.00000 0.00000 -0.00447 -0.00418 -0.00595 36 5D 0 -0.00003 0.00014 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 -0.00005 -0.00006 -0.00001 39 5D+2 -0.00004 0.00011 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 -0.00040 0.00000 0.00000 0.00000 42 2S 0.00000 0.00149 0.00000 0.00000 0.00000 43 2PX 0.00000 0.49538 0.00000 0.00000 0.00000 44 2PY 0.00173 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.49549 -0.49549 0.00000 46 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 3PX 0.00000 0.01470 0.00000 0.00000 0.00000 48 3PY 0.00043 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.01440 -0.01436 0.00000 50 4S 0.00000 -0.00011 0.00000 0.00000 0.00000 51 4PX 0.00000 -0.00396 0.00000 0.00000 0.00000 52 4PY -0.00077 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 -0.00447 0.00418 0.00000 54 5D 0 0.00000 0.00014 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 -0.00005 0.00006 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 -0.00011 0.00000 0.00000 0.00000 58 5D-2 0.00004 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.00040 0.00000 0.00000 0.00000 60 2S 0.00000 0.00149 0.00000 0.00000 0.00000 61 2PX 0.00000 -0.49538 0.00000 0.00000 0.00000 62 2PY 0.00173 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.49549 -0.49549 0.00000 64 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 65 3PX 0.00000 -0.01470 0.00000 0.00000 0.00000 66 3PY 0.00043 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.01440 -0.01436 0.00000 68 4S 0.00000 -0.00011 0.00000 0.00000 0.00000 69 4PX 0.00000 0.00396 0.00000 0.00000 0.00000 70 4PY -0.00077 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.00447 0.00418 0.00000 72 5D 0 0.00000 0.00014 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00005 -0.00006 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 -0.00011 0.00000 0.00000 0.00000 76 5D-2 -0.00004 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00060 -0.00040 0.00000 0.00000 0.00000 78 2S -0.00202 0.00149 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.70051 -0.49538 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.49549 0.49549 -0.70076 82 3S 0.00121 -0.00014 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.02122 -0.01470 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.01440 0.01436 -0.02018 86 4S -0.00288 -0.00011 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY -0.00851 0.00396 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 -0.00447 -0.00418 0.00595 90 5D 0 0.00003 0.00014 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00005 0.00006 -0.00001 93 5D+2 0.00004 0.00011 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (EG)--O (A2G)--O (EU)--O (EU)--O (B2G)--O Eigenvalues -- -6.86021 -6.85976 -6.85975 -6.85975 -6.85971 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000 5 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000 8 5PY 0.00000 0.00000 -0.00116 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00226 0.00000 11 6PY 0.00000 0.00000 0.00226 0.00000 0.00000 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 -0.00012 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 0.00011 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00126 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 0.00054 23 2 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 25 2PX 0.00000 0.49544 0.00000 0.70071 0.49557 26 2PY 0.00000 0.00000 -0.00187 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 -0.00051 0.00000 0.00000 29 3PX 0.00000 0.01470 0.00000 0.02041 0.01398 30 3PY 0.00000 0.00000 0.00037 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.00064 0.00000 0.00000 33 4PX 0.00000 -0.00508 0.00000 -0.00624 -0.00340 34 4PY 0.00000 0.00000 -0.00141 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 -0.00012 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 40 5D-2 0.00000 0.00003 0.00000 -0.00011 -0.00012 41 3 Cl 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 42 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 43 2PX 0.00000 0.00000 0.00000 -0.00187 0.00000 44 2PY 0.00000 -0.49544 0.70071 0.00000 0.49557 45 2PZ 0.70076 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.00051 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00037 0.00000 48 3PY 0.00000 -0.01470 0.02041 0.00000 0.01398 49 3PZ 0.02018 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00064 0.00000 51 4PX 0.00000 0.00000 0.00000 -0.00141 0.00000 52 4PY 0.00000 0.00508 -0.00624 0.00000 -0.00340 53 4PZ -0.00595 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 -0.00012 0.00000 55 5D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00002 0.00000 58 5D-2 0.00000 -0.00003 -0.00011 0.00000 -0.00012 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00002 0.00000 60 2S 0.00000 0.00000 0.00000 0.00002 0.00000 61 2PX 0.00000 0.00000 0.00000 -0.00187 0.00000 62 2PY 0.00000 0.49544 0.70071 0.00000 -0.49557 63 2PZ -0.70076 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00051 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00037 0.00000 66 3PY 0.00000 0.01470 0.02041 0.00000 -0.01398 67 3PZ -0.02018 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 -0.00064 0.00000 69 4PX 0.00000 0.00000 0.00000 -0.00141 0.00000 70 4PY 0.00000 -0.00508 -0.00624 0.00000 0.00340 71 4PZ 0.00595 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00012 0.00000 73 5D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 -0.00002 0.00000 76 5D-2 0.00000 -0.00003 0.00011 0.00000 -0.00012 77 5 Cl 1S 0.00000 0.00000 0.00002 0.00000 0.00000 78 2S 0.00000 0.00000 0.00002 0.00000 0.00000 79 2PX 0.00000 -0.49544 0.00000 0.70071 -0.49557 80 2PY 0.00000 0.00000 -0.00187 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00051 0.00000 0.00000 83 3PX 0.00000 -0.01470 0.00000 0.02041 -0.01398 84 3PY 0.00000 0.00000 0.00037 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 -0.00064 0.00000 0.00000 87 4PX 0.00000 0.00508 0.00000 -0.00624 0.00340 88 4PY 0.00000 0.00000 -0.00141 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00012 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00002 0.00000 0.00000 94 5D-2 0.00000 0.00003 0.00000 0.00011 -0.00012 21 22 23 24 25 (A1G)--O (EU)--O (EU)--O (A2U)--O (A1G)--O Eigenvalues -- -3.62024 -1.84808 -1.84808 -1.80408 -0.46269 1 1 Pt 1S -0.01217 0.00000 0.00000 0.00000 0.05131 2 2S 1.01001 0.00000 0.00000 0.00000 -0.07644 3 3S -0.03656 0.00000 0.00000 0.00000 0.08346 4 4PX 0.00000 0.00000 0.99768 0.00000 0.00000 5 4PY 0.00000 0.99768 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.99769 0.00000 7 5PX 0.00000 0.00000 0.00357 0.00000 0.00000 8 5PY 0.00000 0.00357 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.01078 0.00000 10 6PX 0.00000 0.00000 -0.00118 0.00000 0.00000 11 6PY 0.00000 -0.00118 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 -0.00177 0.00000 13 7D 0 -0.01089 0.00000 0.00000 0.00000 -0.05275 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 0.01583 0.00000 0.00000 0.00000 -0.03121 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 Cl 1S -0.00008 0.00054 0.00000 0.00000 0.04118 24 2S -0.00056 -0.00269 0.00000 0.00000 -0.18567 25 2PX 0.00000 0.00000 -0.00020 0.00000 0.00000 26 2PY 0.00036 0.00259 0.00000 0.00000 0.00897 27 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 28 3S -0.00410 0.00324 0.00000 0.00000 0.36733 29 3PX 0.00000 0.00000 0.00028 0.00000 0.00000 30 3PY -0.00098 -0.00613 0.00000 0.00000 -0.02251 31 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 32 4S 0.01632 0.00390 0.00000 0.00000 0.13944 33 4PX 0.00000 0.00000 0.00079 0.00000 0.00000 34 4PY -0.00676 -0.00186 0.00000 0.00000 0.00781 35 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 36 5D 0 -0.00061 -0.00175 0.00000 0.00000 -0.00329 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 -0.00065 0.00000 39 5D+2 -0.00077 -0.00303 0.00000 0.00000 -0.00574 40 5D-2 0.00000 0.00000 -0.00072 0.00000 0.00000 41 3 Cl 1S -0.00008 0.00000 0.00054 0.00000 0.04118 42 2S -0.00056 0.00000 -0.00269 0.00000 -0.18567 43 2PX 0.00036 0.00000 0.00259 0.00000 0.00897 44 2PY 0.00000 -0.00020 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 46 3S -0.00410 0.00000 0.00324 0.00000 0.36733 47 3PX -0.00098 0.00000 -0.00613 0.00000 -0.02251 48 3PY 0.00000 0.00028 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 50 4S 0.01632 0.00000 0.00390 0.00000 0.13944 51 4PX -0.00676 0.00000 -0.00186 0.00000 0.00781 52 4PY 0.00000 0.00079 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 54 5D 0 -0.00061 0.00000 -0.00175 0.00000 -0.00329 55 5D+1 0.00000 0.00000 0.00000 -0.00065 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00077 0.00000 0.00303 0.00000 0.00574 58 5D-2 0.00000 -0.00072 0.00000 0.00000 0.00000 59 4 Cl 1S -0.00008 0.00000 -0.00054 0.00000 0.04118 60 2S -0.00056 0.00000 0.00269 0.00000 -0.18567 61 2PX -0.00036 0.00000 0.00259 0.00000 -0.00897 62 2PY 0.00000 -0.00020 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 64 3S -0.00410 0.00000 -0.00324 0.00000 0.36733 65 3PX 0.00098 0.00000 -0.00613 0.00000 0.02251 66 3PY 0.00000 0.00028 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 68 4S 0.01632 0.00000 -0.00390 0.00000 0.13944 69 4PX 0.00676 0.00000 -0.00186 0.00000 -0.00781 70 4PY 0.00000 0.00079 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 72 5D 0 -0.00061 0.00000 0.00175 0.00000 -0.00329 73 5D+1 0.00000 0.00000 0.00000 0.00065 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00077 0.00000 -0.00303 0.00000 0.00574 76 5D-2 0.00000 0.00072 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00008 -0.00054 0.00000 0.00000 0.04118 78 2S -0.00056 0.00269 0.00000 0.00000 -0.18567 79 2PX 0.00000 0.00000 -0.00020 0.00000 0.00000 80 2PY -0.00036 0.00259 0.00000 0.00000 -0.00897 81 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 82 3S -0.00410 -0.00324 0.00000 0.00000 0.36733 83 3PX 0.00000 0.00000 0.00028 0.00000 0.00000 84 3PY 0.00098 -0.00613 0.00000 0.00000 0.02251 85 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 86 4S 0.01632 -0.00390 0.00000 0.00000 0.13944 87 4PX 0.00000 0.00000 0.00079 0.00000 0.00000 88 4PY 0.00676 -0.00186 0.00000 0.00000 -0.00781 89 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 90 5D 0 -0.00061 0.00175 0.00000 0.00000 -0.00329 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00065 0.00000 93 5D+2 -0.00077 0.00303 0.00000 0.00000 -0.00574 94 5D-2 0.00000 0.00000 0.00072 0.00000 0.00000 26 27 28 29 30 (B1G)--O (EU)--O (EU)--O (A1G)--O (B1G)--O Eigenvalues -- -0.44869 -0.44801 -0.44801 -0.07983 -0.07175 1 1 Pt 1S 0.00000 0.00000 0.00000 -0.15221 0.00000 2 2S 0.00000 0.00000 0.00000 0.20267 0.00000 3 3S 0.00000 0.00000 0.00000 -0.25049 0.00000 4 4PX 0.00000 0.00000 -0.05903 0.00000 0.00000 5 4PY 0.00000 -0.05903 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.04771 0.00000 0.00000 8 5PY 0.00000 0.04771 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 -0.00451 0.00000 0.00000 11 6PY 0.00000 -0.00451 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.26279 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 -0.09868 0.00000 0.00000 0.00000 0.52943 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.08337 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 -0.05781 0.00000 0.00000 0.00000 0.15845 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.04214 0.05971 0.00000 0.00791 0.00542 24 2S -0.19049 -0.27085 0.00000 -0.03887 -0.02675 25 2PX 0.00000 0.00000 -0.00251 0.00000 0.00000 26 2PY 0.00559 0.00633 0.00000 -0.11415 -0.10716 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.37492 0.52782 0.00000 0.06336 0.04314 29 3PX 0.00000 0.00000 0.00640 0.00000 0.00000 30 3PY -0.01421 -0.01641 0.00000 0.28385 0.26754 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.14882 0.23270 0.00000 0.11533 0.09088 33 4PX 0.00000 0.00000 -0.00318 0.00000 0.00000 34 4PY 0.01417 0.00624 0.00000 0.13105 0.11099 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 -0.00236 -0.00351 0.00000 0.00816 0.00729 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 -0.00540 -0.00702 0.00000 0.01188 0.01494 40 5D-2 0.00000 0.00000 -0.00078 0.00000 0.00000 41 3 Cl 1S -0.04214 0.00000 0.05971 0.00791 -0.00542 42 2S 0.19049 0.00000 -0.27085 -0.03887 0.02675 43 2PX -0.00559 0.00000 0.00633 -0.11415 0.10716 44 2PY 0.00000 -0.00251 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.37492 0.00000 0.52782 0.06336 -0.04314 47 3PX 0.01421 0.00000 -0.01641 0.28385 -0.26754 48 3PY 0.00000 0.00640 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.14882 0.00000 0.23270 0.11533 -0.09088 51 4PX -0.01417 0.00000 0.00624 0.13105 -0.11099 52 4PY 0.00000 -0.00318 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00236 0.00000 -0.00351 0.00816 -0.00729 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.00540 0.00000 0.00702 -0.01188 0.01494 58 5D-2 0.00000 -0.00078 0.00000 0.00000 0.00000 59 4 Cl 1S -0.04214 0.00000 -0.05971 0.00791 -0.00542 60 2S 0.19049 0.00000 0.27085 -0.03887 0.02675 61 2PX 0.00559 0.00000 0.00633 0.11415 -0.10716 62 2PY 0.00000 -0.00251 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S -0.37492 0.00000 -0.52782 0.06336 -0.04314 65 3PX -0.01421 0.00000 -0.01641 -0.28385 0.26754 66 3PY 0.00000 0.00640 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.14882 0.00000 -0.23270 0.11533 -0.09088 69 4PX 0.01417 0.00000 0.00624 -0.13105 0.11099 70 4PY 0.00000 -0.00318 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00236 0.00000 0.00351 0.00816 -0.00729 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00540 0.00000 -0.00702 -0.01188 0.01494 76 5D-2 0.00000 0.00078 0.00000 0.00000 0.00000 77 5 Cl 1S 0.04214 -0.05971 0.00000 0.00791 0.00542 78 2S -0.19049 0.27085 0.00000 -0.03887 -0.02675 79 2PX 0.00000 0.00000 -0.00251 0.00000 0.00000 80 2PY -0.00559 0.00633 0.00000 0.11415 0.10716 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.37492 -0.52782 0.00000 0.06336 0.04314 83 3PX 0.00000 0.00000 0.00640 0.00000 0.00000 84 3PY 0.01421 -0.01641 0.00000 -0.28385 -0.26754 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.14882 -0.23270 0.00000 0.11533 0.09088 87 4PX 0.00000 0.00000 -0.00318 0.00000 0.00000 88 4PY -0.01417 0.00624 0.00000 -0.13105 -0.11099 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 -0.00236 0.00351 0.00000 0.00816 0.00729 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 -0.00540 0.00702 0.00000 0.01188 0.01494 94 5D-2 0.00000 0.00000 0.00078 0.00000 0.00000 31 32 33 34 35 (B2G)--O (EU)--O (EU)--O (EG)--O (EG)--O Eigenvalues -- -0.04907 -0.01320 -0.01320 -0.01140 -0.01140 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.12851 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.12851 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 -0.14552 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.14552 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.04043 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.04043 0.00000 0.00000 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 0.50616 15 7D-1 0.00000 0.00000 0.00000 0.50616 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.56528 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 0.13394 20 8D-1 0.00000 0.00000 0.00000 0.13394 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.15030 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 0.00000 0.00368 0.00000 0.00000 24 2S 0.00000 0.00000 -0.01709 0.00000 0.00000 25 2PX -0.09417 0.08263 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 -0.17084 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 -0.15086 0.00000 28 3S 0.00000 0.00000 0.03394 0.00000 0.00000 29 3PX 0.23508 -0.20807 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 0.42731 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.37860 0.00000 32 4S 0.00000 0.00000 0.05059 0.00000 0.00000 33 4PX 0.12008 -0.11356 0.00000 0.00000 0.00000 34 4PY 0.00000 0.00000 0.23697 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.21500 0.00000 36 5D 0 0.00000 0.00000 0.00538 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00337 38 5D-1 0.00000 0.00000 0.00000 -0.01388 0.00000 39 5D+2 0.00000 0.00000 0.00679 0.00000 0.00000 40 5D-2 -0.01473 0.00661 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00368 0.00000 0.00000 0.00000 42 2S 0.00000 -0.01709 0.00000 0.00000 0.00000 43 2PX 0.00000 -0.17084 0.00000 0.00000 0.00000 44 2PY -0.09417 0.00000 0.08263 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15086 46 3S 0.00000 0.03394 0.00000 0.00000 0.00000 47 3PX 0.00000 0.42731 0.00000 0.00000 0.00000 48 3PY 0.23508 0.00000 -0.20807 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.37860 50 4S 0.00000 0.05059 0.00000 0.00000 0.00000 51 4PX 0.00000 0.23697 0.00000 0.00000 0.00000 52 4PY 0.12008 0.00000 -0.11356 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.21500 54 5D 0 0.00000 0.00538 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 -0.01388 56 5D-1 0.00000 0.00000 0.00000 0.00337 0.00000 57 5D+2 0.00000 -0.00679 0.00000 0.00000 0.00000 58 5D-2 -0.01473 0.00000 0.00661 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.00368 0.00000 0.00000 0.00000 60 2S 0.00000 0.01709 0.00000 0.00000 0.00000 61 2PX 0.00000 -0.17084 0.00000 0.00000 0.00000 62 2PY 0.09417 0.00000 0.08263 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.15086 64 3S 0.00000 -0.03394 0.00000 0.00000 0.00000 65 3PX 0.00000 0.42731 0.00000 0.00000 0.00000 66 3PY -0.23508 0.00000 -0.20807 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 -0.37860 68 4S 0.00000 -0.05059 0.00000 0.00000 0.00000 69 4PX 0.00000 0.23697 0.00000 0.00000 0.00000 70 4PY -0.12008 0.00000 -0.11356 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 -0.21500 72 5D 0 0.00000 -0.00538 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 -0.01388 74 5D-1 0.00000 0.00000 0.00000 0.00337 0.00000 75 5D+2 0.00000 0.00679 0.00000 0.00000 0.00000 76 5D-2 -0.01473 0.00000 -0.00661 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00368 0.00000 0.00000 78 2S 0.00000 0.00000 0.01709 0.00000 0.00000 79 2PX 0.09417 0.08263 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 -0.17084 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.15086 0.00000 82 3S 0.00000 0.00000 -0.03394 0.00000 0.00000 83 3PX -0.23508 -0.20807 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.42731 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 -0.37860 0.00000 86 4S 0.00000 0.00000 -0.05059 0.00000 0.00000 87 4PX -0.12008 -0.11356 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.23697 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 -0.21500 0.00000 90 5D 0 0.00000 0.00000 -0.00538 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00337 92 5D-1 0.00000 0.00000 0.00000 -0.01388 0.00000 93 5D+2 0.00000 0.00000 -0.00679 0.00000 0.00000 94 5D-2 -0.01473 -0.00661 0.00000 0.00000 0.00000 36 37 38 39 40 (A2U)--O (B2U)--O (EU)--O (EU)--O (A2G)--O Eigenvalues -- 0.00575 0.02573 0.02870 0.02870 0.04632 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.03572 0.00000 5 4PY 0.00000 0.00000 0.03572 0.00000 0.00000 6 4PZ -0.05606 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.04446 0.00000 8 5PY 0.00000 0.00000 -0.04446 0.00000 0.00000 9 5PZ 0.06306 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.10963 0.00000 11 6PY 0.00000 0.00000 0.10963 0.00000 0.00000 12 6PZ 0.08255 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 Cl 1S 0.00000 0.00000 -0.00277 0.00000 0.00000 24 2S 0.00000 0.00000 0.01251 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 -0.17803 -0.14677 26 2PY 0.00000 0.00000 -0.09156 0.00000 0.00000 27 2PZ -0.13298 -0.14119 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 -0.02693 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.45133 0.37395 30 3PY 0.00000 0.00000 0.23247 0.00000 0.00000 31 3PZ 0.33550 0.35668 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 -0.03064 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.26918 0.22313 34 4PY 0.00000 0.00000 0.13389 0.00000 0.00000 35 4PZ 0.19377 0.22055 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 0.00017 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00492 -0.00152 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00685 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 -0.00064 0.00156 41 3 Cl 1S 0.00000 0.00000 0.00000 -0.00277 0.00000 42 2S 0.00000 0.00000 0.00000 0.01251 0.00000 43 2PX 0.00000 0.00000 0.00000 -0.09156 0.00000 44 2PY 0.00000 0.00000 -0.17803 0.00000 0.14677 45 2PZ -0.13298 0.14119 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.02693 0.00000 47 3PX 0.00000 0.00000 0.00000 0.23247 0.00000 48 3PY 0.00000 0.00000 0.45133 0.00000 -0.37395 49 3PZ 0.33550 -0.35668 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 -0.03064 0.00000 51 4PX 0.00000 0.00000 0.00000 0.13389 0.00000 52 4PY 0.00000 0.00000 0.26918 0.00000 -0.22313 53 4PZ 0.19377 -0.22055 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00017 0.00000 55 5D+1 -0.00492 0.00152 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 -0.00685 0.00000 58 5D-2 0.00000 0.00000 -0.00064 0.00000 -0.00156 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00277 0.00000 60 2S 0.00000 0.00000 0.00000 -0.01251 0.00000 61 2PX 0.00000 0.00000 0.00000 -0.09156 0.00000 62 2PY 0.00000 0.00000 -0.17803 0.00000 -0.14677 63 2PZ -0.13298 0.14119 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.02693 0.00000 65 3PX 0.00000 0.00000 0.00000 0.23247 0.00000 66 3PY 0.00000 0.00000 0.45133 0.00000 0.37395 67 3PZ 0.33550 -0.35668 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.03064 0.00000 69 4PX 0.00000 0.00000 0.00000 0.13389 0.00000 70 4PY 0.00000 0.00000 0.26918 0.00000 0.22313 71 4PZ 0.19377 -0.22055 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 -0.00017 0.00000 73 5D+1 0.00492 -0.00152 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00685 0.00000 76 5D-2 0.00000 0.00000 0.00064 0.00000 -0.00156 77 5 Cl 1S 0.00000 0.00000 0.00277 0.00000 0.00000 78 2S 0.00000 0.00000 -0.01251 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 -0.17803 0.14677 80 2PY 0.00000 0.00000 -0.09156 0.00000 0.00000 81 2PZ -0.13298 -0.14119 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.02693 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.45133 -0.37395 84 3PY 0.00000 0.00000 0.23247 0.00000 0.00000 85 3PZ 0.33550 0.35668 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.03064 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.26918 -0.22313 88 4PY 0.00000 0.00000 0.13389 0.00000 0.00000 89 4PZ 0.19377 0.22055 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 -0.00017 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00492 0.00152 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 -0.00685 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00064 0.00156 41 42 43 44 45 (B2G)--O (A1G)--O (EG)--O (EG)--O (B1G)--V Eigenvalues -- 0.06499 0.06837 0.07748 0.07748 0.21230 1 1 Pt 1S 0.00000 0.11397 0.00000 0.00000 0.00000 2 2S 0.00000 -0.15505 0.00000 0.00000 0.00000 3 3S 0.00000 0.26793 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.80789 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.73939 0.00000 15 7D-1 0.00000 0.00000 0.73939 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.76078 17 7D-2 0.70527 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.21247 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.18667 0.00000 20 8D-1 0.00000 0.00000 0.18667 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.36733 22 8D-2 0.18543 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 -0.00083 0.00000 0.00000 0.00882 24 2S 0.00000 0.00341 0.00000 0.00000 -0.04057 25 2PX 0.09664 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.02009 0.00000 0.00000 0.09651 27 2PZ 0.00000 0.00000 0.12803 0.00000 0.00000 28 3S 0.00000 -0.00958 0.00000 0.00000 0.08589 29 3PX -0.24423 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 -0.04992 0.00000 0.00000 -0.24514 31 3PZ 0.00000 0.00000 -0.32562 0.00000 0.00000 32 4S 0.00000 -0.00236 0.00000 0.00000 0.16255 33 4PX -0.18306 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00000 -0.05010 0.00000 0.00000 -0.30631 35 4PZ 0.00000 0.00000 -0.23049 0.00000 0.00000 36 5D 0 0.00000 0.00660 0.00000 0.00000 0.01329 37 5D+1 0.00000 0.00000 0.00000 0.00241 0.00000 38 5D-1 0.00000 0.00000 -0.01687 0.00000 0.00000 39 5D+2 0.00000 0.00457 0.00000 0.00000 0.02285 40 5D-2 -0.01239 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 -0.00083 0.00000 0.00000 -0.00882 42 2S 0.00000 0.00341 0.00000 0.00000 0.04057 43 2PX 0.00000 0.02009 0.00000 0.00000 -0.09651 44 2PY 0.09664 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.12803 0.00000 46 3S 0.00000 -0.00958 0.00000 0.00000 -0.08589 47 3PX 0.00000 -0.04992 0.00000 0.00000 0.24514 48 3PY -0.24423 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.32562 0.00000 50 4S 0.00000 -0.00236 0.00000 0.00000 -0.16255 51 4PX 0.00000 -0.05010 0.00000 0.00000 0.30631 52 4PY -0.18306 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 -0.23049 0.00000 54 5D 0 0.00000 0.00660 0.00000 0.00000 -0.01329 55 5D+1 0.00000 0.00000 0.00000 -0.01687 0.00000 56 5D-1 0.00000 0.00000 0.00241 0.00000 0.00000 57 5D+2 0.00000 -0.00457 0.00000 0.00000 0.02285 58 5D-2 -0.01239 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.00083 0.00000 0.00000 -0.00882 60 2S 0.00000 0.00341 0.00000 0.00000 0.04057 61 2PX 0.00000 -0.02009 0.00000 0.00000 0.09651 62 2PY -0.09664 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.12803 0.00000 64 3S 0.00000 -0.00958 0.00000 0.00000 -0.08589 65 3PX 0.00000 0.04992 0.00000 0.00000 -0.24514 66 3PY 0.24423 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.32562 0.00000 68 4S 0.00000 -0.00236 0.00000 0.00000 -0.16255 69 4PX 0.00000 0.05010 0.00000 0.00000 -0.30631 70 4PY 0.18306 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.23049 0.00000 72 5D 0 0.00000 0.00660 0.00000 0.00000 -0.01329 73 5D+1 0.00000 0.00000 0.00000 -0.01687 0.00000 74 5D-1 0.00000 0.00000 0.00241 0.00000 0.00000 75 5D+2 0.00000 -0.00457 0.00000 0.00000 0.02285 76 5D-2 -0.01239 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 -0.00083 0.00000 0.00000 0.00882 78 2S 0.00000 0.00341 0.00000 0.00000 -0.04057 79 2PX -0.09664 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 -0.02009 0.00000 0.00000 -0.09651 81 2PZ 0.00000 0.00000 -0.12803 0.00000 0.00000 82 3S 0.00000 -0.00958 0.00000 0.00000 0.08589 83 3PX 0.24423 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.04992 0.00000 0.00000 0.24514 85 3PZ 0.00000 0.00000 0.32562 0.00000 0.00000 86 4S 0.00000 -0.00236 0.00000 0.00000 0.16255 87 4PX 0.18306 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.05010 0.00000 0.00000 0.30631 89 4PZ 0.00000 0.00000 0.23049 0.00000 0.00000 90 5D 0 0.00000 0.00660 0.00000 0.00000 0.01329 91 5D+1 0.00000 0.00000 0.00000 0.00241 0.00000 92 5D-1 0.00000 0.00000 -0.01687 0.00000 0.00000 93 5D+2 0.00000 0.00457 0.00000 0.00000 0.02285 94 5D-2 -0.01239 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A2U)--V (EU)--V (EU)--V (A1G)--V (A2U)--V Eigenvalues -- 0.28388 0.29875 0.29875 0.32182 0.40954 1 1 Pt 1S 0.00000 0.00000 0.00000 0.30109 0.00000 2 2S 0.00000 0.00000 0.00000 -0.38272 0.00000 3 3S 0.00000 0.00000 0.00000 1.57379 0.00000 4 4PX 0.00000 0.00000 -0.02698 0.00000 0.00000 5 4PY 0.00000 -0.02698 0.00000 0.00000 0.00000 6 4PZ -0.05340 0.00000 0.00000 0.00000 -0.23650 7 5PX 0.00000 0.00000 -0.26546 0.00000 0.00000 8 5PY 0.00000 -0.26546 0.00000 0.00000 0.00000 9 5PZ -0.10974 0.00000 0.00000 0.00000 1.36051 10 6PX 0.00000 0.00000 1.52691 0.00000 0.00000 11 6PY 0.00000 1.52691 0.00000 0.00000 0.00000 12 6PZ 1.17486 0.00000 0.00000 0.00000 -0.67560 13 7D 0 0.00000 0.00000 0.00000 -0.33296 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 -0.18686 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 Cl 1S 0.00000 -0.01100 0.00000 -0.01573 0.00000 24 2S 0.00000 0.05760 0.00000 0.07058 0.00000 25 2PX 0.00000 0.00000 0.03956 0.00000 0.00000 26 2PY 0.00000 0.02328 0.00000 -0.07339 0.00000 27 2PZ 0.04552 0.00000 0.00000 0.00000 0.02827 28 3S 0.00000 -0.08342 0.00000 -0.16273 0.00000 29 3PX 0.00000 0.00000 -0.09622 0.00000 0.00000 30 3PY 0.00000 -0.06193 0.00000 0.18014 0.00000 31 3PZ -0.11598 0.00000 0.00000 0.00000 -0.07644 32 4S 0.00000 -0.42535 0.00000 -0.31910 0.00000 33 4PX 0.00000 0.00000 -0.17861 0.00000 0.00000 34 4PY 0.00000 -0.07710 0.00000 0.36409 0.00000 35 4PZ -0.15415 0.00000 0.00000 0.00000 -0.09193 36 5D 0 0.00000 0.00891 0.00000 -0.01444 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00640 0.00000 0.00000 0.00000 -0.04522 39 5D+2 0.00000 0.00856 0.00000 -0.02953 0.00000 40 5D-2 0.00000 0.00000 -0.00257 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.01100 -0.01573 0.00000 42 2S 0.00000 0.00000 0.05760 0.07058 0.00000 43 2PX 0.00000 0.00000 0.02328 -0.07339 0.00000 44 2PY 0.00000 0.03956 0.00000 0.00000 0.00000 45 2PZ 0.04552 0.00000 0.00000 0.00000 0.02827 46 3S 0.00000 0.00000 -0.08342 -0.16273 0.00000 47 3PX 0.00000 0.00000 -0.06193 0.18014 0.00000 48 3PY 0.00000 -0.09622 0.00000 0.00000 0.00000 49 3PZ -0.11598 0.00000 0.00000 0.00000 -0.07644 50 4S 0.00000 0.00000 -0.42535 -0.31910 0.00000 51 4PX 0.00000 0.00000 -0.07710 0.36409 0.00000 52 4PY 0.00000 -0.17861 0.00000 0.00000 0.00000 53 4PZ -0.15415 0.00000 0.00000 0.00000 -0.09193 54 5D 0 0.00000 0.00000 0.00891 -0.01444 0.00000 55 5D+1 -0.00640 0.00000 0.00000 0.00000 -0.04522 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 -0.00856 0.02953 0.00000 58 5D-2 0.00000 -0.00257 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.01100 -0.01573 0.00000 60 2S 0.00000 0.00000 -0.05760 0.07058 0.00000 61 2PX 0.00000 0.00000 0.02328 0.07339 0.00000 62 2PY 0.00000 0.03956 0.00000 0.00000 0.00000 63 2PZ 0.04552 0.00000 0.00000 0.00000 0.02827 64 3S 0.00000 0.00000 0.08342 -0.16273 0.00000 65 3PX 0.00000 0.00000 -0.06193 -0.18014 0.00000 66 3PY 0.00000 -0.09622 0.00000 0.00000 0.00000 67 3PZ -0.11598 0.00000 0.00000 0.00000 -0.07644 68 4S 0.00000 0.00000 0.42535 -0.31910 0.00000 69 4PX 0.00000 0.00000 -0.07710 -0.36409 0.00000 70 4PY 0.00000 -0.17861 0.00000 0.00000 0.00000 71 4PZ -0.15415 0.00000 0.00000 0.00000 -0.09193 72 5D 0 0.00000 0.00000 -0.00891 -0.01444 0.00000 73 5D+1 0.00640 0.00000 0.00000 0.00000 0.04522 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00856 0.02953 0.00000 76 5D-2 0.00000 0.00257 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.01100 0.00000 -0.01573 0.00000 78 2S 0.00000 -0.05760 0.00000 0.07058 0.00000 79 2PX 0.00000 0.00000 0.03956 0.00000 0.00000 80 2PY 0.00000 0.02328 0.00000 0.07339 0.00000 81 2PZ 0.04552 0.00000 0.00000 0.00000 0.02827 82 3S 0.00000 0.08342 0.00000 -0.16273 0.00000 83 3PX 0.00000 0.00000 -0.09622 0.00000 0.00000 84 3PY 0.00000 -0.06193 0.00000 -0.18014 0.00000 85 3PZ -0.11598 0.00000 0.00000 0.00000 -0.07644 86 4S 0.00000 0.42535 0.00000 -0.31910 0.00000 87 4PX 0.00000 0.00000 -0.17861 0.00000 0.00000 88 4PY 0.00000 -0.07710 0.00000 -0.36409 0.00000 89 4PZ -0.15415 0.00000 0.00000 0.00000 -0.09193 90 5D 0 0.00000 -0.00891 0.00000 -0.01444 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00640 0.00000 0.00000 0.00000 0.04522 93 5D+2 0.00000 -0.00856 0.00000 -0.02953 0.00000 94 5D-2 0.00000 0.00000 0.00257 0.00000 0.00000 51 52 53 54 55 (EU)--V (EU)--V (B1G)--V (A1G)--V (EG)--V Eigenvalues -- 0.54143 0.54143 0.65186 0.65752 0.69788 1 1 Pt 1S 0.00000 0.00000 0.00000 -0.00471 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00570 0.00000 3 3S 0.00000 0.00000 0.00000 1.08311 0.00000 4 4PX 0.00000 -0.17103 0.00000 0.00000 0.00000 5 4PY -0.17103 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 2.46250 0.00000 0.00000 0.00000 8 5PY 2.46250 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 -0.58704 0.00000 0.00000 0.00000 11 6PY -0.58704 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.34961 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 -0.61406 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 -0.34907 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 -0.83978 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 1.06117 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 1.49898 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S -0.02095 0.00000 0.01776 -0.01867 0.00000 24 2S 0.08951 0.00000 -0.06138 0.05117 0.00000 25 2PX 0.00000 0.01365 0.00000 0.00000 0.00000 26 2PY -0.04995 0.00000 -0.10545 0.11029 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.24413 0.00000 0.26373 -0.32177 0.00000 29 3PX 0.00000 -0.02434 0.00000 0.00000 0.00000 30 3PY 0.10836 0.00000 0.39971 -0.41142 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.56927 0.00000 0.37733 -0.06455 0.00000 33 4PX 0.00000 -0.21098 0.00000 0.00000 0.00000 34 4PY 0.82543 0.00000 -0.96146 0.66200 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 -0.02999 0.00000 0.01711 -0.01989 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.05076 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 -0.06481 0.00000 0.04134 -0.00140 0.00000 40 5D-2 0.00000 -0.07738 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 -0.02095 -0.01776 -0.01867 0.00000 42 2S 0.00000 0.08951 0.06138 0.05117 0.00000 43 2PX 0.00000 -0.04995 0.10545 0.11029 0.00000 44 2PY 0.01365 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.08670 46 3S 0.00000 -0.24413 -0.26373 -0.32177 0.00000 47 3PX 0.00000 0.10836 -0.39971 -0.41142 0.00000 48 3PY -0.02434 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.29329 50 4S 0.00000 -0.56927 -0.37733 -0.06455 0.00000 51 4PX 0.00000 0.82543 0.96146 0.66200 0.00000 52 4PY -0.21098 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02920 54 5D 0 0.00000 -0.02999 -0.01711 -0.01989 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 -0.13316 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.06481 0.04134 0.00140 0.00000 58 5D-2 -0.07738 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.02095 -0.01776 -0.01867 0.00000 60 2S 0.00000 -0.08951 0.06138 0.05117 0.00000 61 2PX 0.00000 -0.04995 -0.10545 -0.11029 0.00000 62 2PY 0.01365 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08670 64 3S 0.00000 0.24413 -0.26373 -0.32177 0.00000 65 3PX 0.00000 0.10836 0.39971 0.41142 0.00000 66 3PY -0.02434 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.29329 68 4S 0.00000 0.56927 -0.37733 -0.06455 0.00000 69 4PX 0.00000 0.82543 -0.96146 -0.66200 0.00000 70 4PY -0.21098 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.02920 72 5D 0 0.00000 0.02999 -0.01711 -0.01989 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 -0.13316 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 -0.06481 0.04134 0.00140 0.00000 76 5D-2 0.07738 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.02095 0.00000 0.01776 -0.01867 0.00000 78 2S -0.08951 0.00000 -0.06138 0.05117 0.00000 79 2PX 0.00000 0.01365 0.00000 0.00000 0.00000 80 2PY -0.04995 0.00000 0.10545 -0.11029 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.24413 0.00000 0.26373 -0.32177 0.00000 83 3PX 0.00000 -0.02434 0.00000 0.00000 0.00000 84 3PY 0.10836 0.00000 -0.39971 0.41142 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.56927 0.00000 0.37733 -0.06455 0.00000 87 4PX 0.00000 -0.21098 0.00000 0.00000 0.00000 88 4PY 0.82543 0.00000 0.96146 -0.66200 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.02999 0.00000 0.01711 -0.01989 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.05076 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.06481 0.00000 0.04134 -0.00140 0.00000 94 5D-2 0.00000 0.07738 0.00000 0.00000 0.00000 56 57 58 59 60 (EG)--V (B2G)--V (B2G)--V (EU)--V (EU)--V Eigenvalues -- 0.69788 0.70462 0.72611 0.76534 0.76534 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.12672 5 4PY 0.00000 0.00000 0.00000 0.12672 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.59496 8 5PY 0.00000 0.00000 0.00000 0.59496 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 -0.09868 11 6PY 0.00000 0.00000 0.00000 -0.09868 0.00000 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 -0.61406 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 -0.58164 0.24802 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 1.06117 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 1.34102 -0.17581 0.00000 0.00000 23 2 Cl 1S 0.00000 0.00000 0.00000 -0.00772 0.00000 24 2S 0.00000 0.00000 0.00000 0.02129 0.00000 25 2PX 0.00000 -0.03825 -0.15155 0.00000 -0.13952 26 2PY 0.00000 0.00000 0.00000 0.17067 0.00000 27 2PZ 0.08670 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 0.00000 -0.13331 0.00000 29 3PX 0.00000 0.17263 0.55687 0.00000 0.52584 30 3PY 0.00000 0.00000 0.00000 -0.66002 0.00000 31 3PZ -0.29329 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.00000 -0.03602 0.00000 33 4PX 0.00000 -0.51464 -0.45659 0.00000 -0.54364 34 4PY 0.00000 0.00000 0.00000 0.86432 0.00000 35 4PZ -0.02920 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 0.00000 -0.00388 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.13316 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00000 -0.06523 0.00000 40 5D-2 0.00000 -0.14796 0.04686 0.00000 0.00972 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00772 42 2S 0.00000 0.00000 0.00000 0.00000 0.02129 43 2PX 0.00000 0.00000 0.00000 0.00000 0.17067 44 2PY 0.00000 -0.03825 -0.15155 -0.13952 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 0.00000 -0.13331 47 3PX 0.00000 0.00000 0.00000 0.00000 -0.66002 48 3PY 0.00000 0.17263 0.55687 0.52584 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 -0.03602 51 4PX 0.00000 0.00000 0.00000 0.00000 0.86432 52 4PY 0.00000 -0.51464 -0.45659 -0.54364 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 -0.00388 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.05076 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.06523 58 5D-2 0.00000 -0.14796 0.04686 0.00972 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00772 60 2S 0.00000 0.00000 0.00000 0.00000 -0.02129 61 2PX 0.00000 0.00000 0.00000 0.00000 0.17067 62 2PY 0.00000 0.03825 0.15155 -0.13952 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.13331 65 3PX 0.00000 0.00000 0.00000 0.00000 -0.66002 66 3PY 0.00000 -0.17263 -0.55687 0.52584 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 0.03602 69 4PX 0.00000 0.00000 0.00000 0.00000 0.86432 70 4PY 0.00000 0.51464 0.45659 -0.54364 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00388 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.05076 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 -0.06523 76 5D-2 0.00000 -0.14796 0.04686 -0.00972 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00772 0.00000 78 2S 0.00000 0.00000 0.00000 -0.02129 0.00000 79 2PX 0.00000 0.03825 0.15155 0.00000 -0.13952 80 2PY 0.00000 0.00000 0.00000 0.17067 0.00000 81 2PZ -0.08670 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.13331 0.00000 83 3PX 0.00000 -0.17263 -0.55687 0.00000 0.52584 84 3PY 0.00000 0.00000 0.00000 -0.66002 0.00000 85 3PZ 0.29329 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.03602 0.00000 87 4PX 0.00000 0.51464 0.45659 0.00000 -0.54364 88 4PY 0.00000 0.00000 0.00000 0.86432 0.00000 89 4PZ 0.02920 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00388 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 -0.13316 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.06523 0.00000 94 5D-2 0.00000 -0.14796 0.04686 0.00000 -0.00972 61 62 63 64 65 (EG)--V (EG)--V (A1G)--V (B2U)--V (A2U)--V Eigenvalues -- 0.79605 0.79605 0.82074 0.82135 0.82657 1 1 Pt 1S 0.00000 0.00000 -0.31603 0.00000 0.00000 2 2S 0.00000 0.00000 0.22457 0.00000 0.00000 3 3S 0.00000 0.00000 -0.74543 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00162 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.28283 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 -0.41071 13 7D 0 0.00000 0.00000 -0.52879 0.00000 0.00000 14 7D+1 0.00000 0.17075 0.00000 0.00000 0.00000 15 7D-1 0.17075 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 1.27042 0.00000 0.00000 19 8D+1 0.00000 -0.60746 0.00000 0.00000 0.00000 20 8D-1 -0.60746 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 Cl 1S 0.00000 0.00000 -0.00379 0.00000 0.00000 24 2S 0.00000 0.00000 -0.01527 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 0.09201 0.00000 0.00000 27 2PZ 0.20052 0.00000 0.00000 0.15542 0.15374 28 3S 0.00000 0.00000 -0.15223 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 -0.34267 0.00000 0.00000 31 3PZ -0.78917 0.00000 0.00000 -0.60285 -0.60317 32 4S 0.00000 0.00000 0.62412 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00000 0.00000 -0.01411 0.00000 0.00000 35 4PZ 1.02128 0.00000 0.00000 0.66351 0.73650 36 5D 0 0.00000 0.00000 0.09860 0.00000 0.00000 37 5D+1 0.00000 -0.01290 0.00000 0.00000 0.00000 38 5D-1 0.12839 0.00000 0.00000 0.02335 0.03745 39 5D+2 0.00000 0.00000 0.04424 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.00379 0.00000 0.00000 42 2S 0.00000 0.00000 -0.01527 0.00000 0.00000 43 2PX 0.00000 0.00000 0.09201 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.20052 0.00000 -0.15542 0.15374 46 3S 0.00000 0.00000 -0.15223 0.00000 0.00000 47 3PX 0.00000 0.00000 -0.34267 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 -0.78917 0.00000 0.60285 -0.60317 50 4S 0.00000 0.00000 0.62412 0.00000 0.00000 51 4PX 0.00000 0.00000 -0.01411 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 1.02128 0.00000 -0.66351 0.73650 54 5D 0 0.00000 0.00000 0.09860 0.00000 0.00000 55 5D+1 0.00000 0.12839 0.00000 -0.02335 0.03745 56 5D-1 -0.01290 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 -0.04424 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 -0.00379 0.00000 0.00000 60 2S 0.00000 0.00000 -0.01527 0.00000 0.00000 61 2PX 0.00000 0.00000 -0.09201 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 -0.20052 0.00000 -0.15542 0.15374 64 3S 0.00000 0.00000 -0.15223 0.00000 0.00000 65 3PX 0.00000 0.00000 0.34267 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.78917 0.00000 0.60285 -0.60317 68 4S 0.00000 0.00000 0.62412 0.00000 0.00000 69 4PX 0.00000 0.00000 0.01411 0.00000 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 -1.02128 0.00000 -0.66351 0.73650 72 5D 0 0.00000 0.00000 0.09860 0.00000 0.00000 73 5D+1 0.00000 0.12839 0.00000 0.02335 -0.03745 74 5D-1 -0.01290 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 -0.04424 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00379 0.00000 0.00000 78 2S 0.00000 0.00000 -0.01527 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 -0.09201 0.00000 0.00000 81 2PZ -0.20052 0.00000 0.00000 0.15542 0.15374 82 3S 0.00000 0.00000 -0.15223 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.34267 0.00000 0.00000 85 3PZ 0.78917 0.00000 0.00000 -0.60285 -0.60317 86 4S 0.00000 0.00000 0.62412 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.01411 0.00000 0.00000 89 4PZ -1.02128 0.00000 0.00000 0.66351 0.73650 90 5D 0 0.00000 0.00000 0.09860 0.00000 0.00000 91 5D+1 0.00000 -0.01290 0.00000 0.00000 0.00000 92 5D-1 0.12839 0.00000 0.00000 -0.02335 -0.03745 93 5D+2 0.00000 0.00000 0.04424 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (EU)--V (EU)--V (B1G)--V (A1G)--V (A2G)--V Eigenvalues -- 0.84410 0.84410 0.85220 0.86136 0.90076 1 1 Pt 1S 0.00000 0.00000 0.00000 0.25479 0.00000 2 2S 0.00000 0.00000 0.00000 -0.18560 0.00000 3 3S 0.00000 0.00000 0.00000 2.28638 0.00000 4 4PX 0.05129 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.05129 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX -0.47762 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.47762 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX -0.81426 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 -0.81426 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 -0.01385 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 -0.25870 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 -0.58807 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 1.89388 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 -0.03282 -0.03392 0.03392 0.00000 24 2S 0.00000 0.03309 0.01856 -0.02129 0.00000 25 2PX 0.14701 0.00000 0.00000 0.00000 0.15059 26 2PY 0.00000 0.10394 0.00157 0.06501 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 -0.76236 -0.83918 0.83411 0.00000 29 3PX -0.58921 0.00000 0.00000 0.00000 -0.60785 30 3PY 0.00000 -0.40467 0.01296 -0.28536 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 1.26765 1.72819 -1.51980 0.00000 33 4PX 0.81248 0.00000 0.00000 0.00000 0.77091 34 4PY 0.00000 0.32743 -0.77756 0.77337 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 -0.04241 0.08828 -0.05749 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.04008 0.14896 -0.16035 0.00000 40 5D-2 0.07534 0.00000 0.00000 0.00000 0.11075 41 3 Cl 1S -0.03282 0.00000 0.03392 0.03392 0.00000 42 2S 0.03309 0.00000 -0.01856 -0.02129 0.00000 43 2PX 0.10394 0.00000 -0.00157 0.06501 0.00000 44 2PY 0.00000 0.14701 0.00000 0.00000 -0.15059 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.76236 0.00000 0.83918 0.83411 0.00000 47 3PX -0.40467 0.00000 -0.01296 -0.28536 0.00000 48 3PY 0.00000 -0.58921 0.00000 0.00000 0.60785 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 1.26765 0.00000 -1.72819 -1.51980 0.00000 51 4PX 0.32743 0.00000 0.77756 0.77337 0.00000 52 4PY 0.00000 0.81248 0.00000 0.00000 -0.77091 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 -0.04241 0.00000 -0.08828 -0.05749 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.04008 0.00000 0.14896 0.16035 0.00000 58 5D-2 0.00000 0.07534 0.00000 0.00000 -0.11075 59 4 Cl 1S 0.03282 0.00000 0.03392 0.03392 0.00000 60 2S -0.03309 0.00000 -0.01856 -0.02129 0.00000 61 2PX 0.10394 0.00000 0.00157 -0.06501 0.00000 62 2PY 0.00000 0.14701 0.00000 0.00000 0.15059 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.76236 0.00000 0.83918 0.83411 0.00000 65 3PX -0.40467 0.00000 0.01296 0.28536 0.00000 66 3PY 0.00000 -0.58921 0.00000 0.00000 -0.60785 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -1.26765 0.00000 -1.72819 -1.51980 0.00000 69 4PX 0.32743 0.00000 -0.77756 -0.77337 0.00000 70 4PY 0.00000 0.81248 0.00000 0.00000 0.77091 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.04241 0.00000 -0.08828 -0.05749 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.04008 0.00000 0.14896 0.16035 0.00000 76 5D-2 0.00000 -0.07534 0.00000 0.00000 -0.11075 77 5 Cl 1S 0.00000 0.03282 -0.03392 0.03392 0.00000 78 2S 0.00000 -0.03309 0.01856 -0.02129 0.00000 79 2PX 0.14701 0.00000 0.00000 0.00000 -0.15059 80 2PY 0.00000 0.10394 -0.00157 -0.06501 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.76236 -0.83918 0.83411 0.00000 83 3PX -0.58921 0.00000 0.00000 0.00000 0.60785 84 3PY 0.00000 -0.40467 -0.01296 0.28536 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 -1.26765 1.72819 -1.51980 0.00000 87 4PX 0.81248 0.00000 0.00000 0.00000 -0.77091 88 4PY 0.00000 0.32743 0.77756 -0.77337 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.04241 0.08828 -0.05749 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 -0.04008 0.14896 -0.16035 0.00000 94 5D-2 -0.07534 0.00000 0.00000 0.00000 0.11075 71 72 73 74 75 (EU)--V (EU)--V (B1G)--V (B2U)--V (EU)--V Eigenvalues -- 1.00293 1.00293 1.11543 1.20604 1.22009 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX -0.11054 0.00000 0.00000 0.00000 -0.04340 5 4PY 0.00000 -0.11054 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX -1.42943 0.00000 0.00000 0.00000 -0.06830 8 5PY 0.00000 -1.42943 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX -0.16191 0.00000 0.00000 0.00000 0.00858 11 6PY 0.00000 -0.16191 0.00000 0.00000 0.00000 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 -0.49801 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 1.17476 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 -0.04517 0.01700 0.00000 0.00000 24 2S 0.00000 0.02750 -0.03362 0.00000 0.00000 25 2PX -0.07918 0.00000 0.00000 0.00000 -0.00245 26 2PY 0.00000 -0.08093 0.10473 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 -0.00869 0.00000 28 3S 0.00000 -1.11831 0.34739 0.00000 0.00000 29 3PX 0.31706 0.00000 0.00000 0.00000 0.01224 30 3PY 0.00000 0.36819 -0.44531 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.03413 0.00000 32 4S 0.00000 1.90771 0.02678 0.00000 0.00000 33 4PX -0.28722 0.00000 0.00000 0.00000 -0.02264 34 4PY 0.00000 -0.99005 0.22717 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 -0.03778 0.00000 36 5D 0 0.00000 0.19310 -0.15217 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.49948 0.00000 39 5D+2 0.00000 0.25425 0.20600 0.00000 0.00000 40 5D-2 0.01296 0.00000 0.00000 0.00000 0.50138 41 3 Cl 1S -0.04517 0.00000 -0.01700 0.00000 -0.00525 42 2S 0.02750 0.00000 0.03362 0.00000 0.00691 43 2PX -0.08093 0.00000 -0.10473 0.00000 -0.02764 44 2PY 0.00000 -0.07918 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00869 0.00000 46 3S -1.11831 0.00000 -0.34739 0.00000 -0.11670 47 3PX 0.36819 0.00000 0.44531 0.00000 0.11247 48 3PY 0.00000 0.31706 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.03413 0.00000 50 4S 1.90771 0.00000 -0.02678 0.00000 0.15272 51 4PX -0.99005 0.00000 -0.22717 0.00000 -0.15888 52 4PY 0.00000 -0.28722 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.03778 0.00000 54 5D 0 0.19310 0.00000 0.15217 0.00000 0.27928 55 5D+1 0.00000 0.00000 0.00000 -0.49948 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.25425 0.00000 0.20600 0.00000 0.40479 58 5D-2 0.00000 0.01296 0.00000 0.00000 0.00000 59 4 Cl 1S 0.04517 0.00000 -0.01700 0.00000 0.00525 60 2S -0.02750 0.00000 0.03362 0.00000 -0.00691 61 2PX -0.08093 0.00000 0.10473 0.00000 -0.02764 62 2PY 0.00000 -0.07918 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00869 0.00000 64 3S 1.11831 0.00000 -0.34739 0.00000 0.11670 65 3PX 0.36819 0.00000 -0.44531 0.00000 0.11247 66 3PY 0.00000 0.31706 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 -0.03413 0.00000 68 4S -1.90771 0.00000 -0.02678 0.00000 -0.15272 69 4PX -0.99005 0.00000 0.22717 0.00000 -0.15888 70 4PY 0.00000 -0.28722 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.03778 0.00000 72 5D 0 -0.19310 0.00000 0.15217 0.00000 -0.27928 73 5D+1 0.00000 0.00000 0.00000 0.49948 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.25425 0.00000 0.20600 0.00000 -0.40479 76 5D-2 0.00000 -0.01296 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.04517 0.01700 0.00000 0.00000 78 2S 0.00000 -0.02750 -0.03362 0.00000 0.00000 79 2PX -0.07918 0.00000 0.00000 0.00000 -0.00245 80 2PY 0.00000 -0.08093 -0.10473 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 -0.00869 0.00000 82 3S 0.00000 1.11831 0.34739 0.00000 0.00000 83 3PX 0.31706 0.00000 0.00000 0.00000 0.01224 84 3PY 0.00000 0.36819 0.44531 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.03413 0.00000 86 4S 0.00000 -1.90771 0.02678 0.00000 0.00000 87 4PX -0.28722 0.00000 0.00000 0.00000 -0.02264 88 4PY 0.00000 -0.99005 -0.22717 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 -0.03778 0.00000 90 5D 0 0.00000 -0.19310 -0.15217 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 -0.49948 0.00000 93 5D+2 0.00000 -0.25425 0.20600 0.00000 0.00000 94 5D-2 -0.01296 0.00000 0.00000 0.00000 -0.50138 76 77 78 79 80 (EU)--V (EG)--V (EG)--V (B1U)--V (A1U)--V Eigenvalues -- 1.22009 1.22170 1.22170 1.22185 1.22194 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.04340 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.06830 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00858 0.00000 0.00000 0.00000 0.00000 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 0.00694 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00694 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 0.02130 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.02130 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 Cl 1S -0.00525 0.00000 0.00000 0.00000 0.00000 24 2S 0.00691 0.00000 0.00000 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY -0.02764 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 -0.00955 0.00000 0.00000 28 3S -0.11670 0.00000 0.00000 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.11247 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.03874 0.00000 0.00000 32 4S 0.15272 0.00000 0.00000 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY -0.15888 0.00000 0.00000 0.00000 0.00000 35 4PZ 0.00000 0.00000 -0.05156 0.00000 0.00000 36 5D 0 0.27928 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.67784 0.00000 0.50000 0.50000 38 5D-1 0.00000 0.00000 0.19989 0.00000 0.00000 39 5D+2 -0.40479 0.00000 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY -0.00245 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 -0.00955 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.01224 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.03874 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PY -0.02264 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 -0.05156 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.19989 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.67784 0.50000 -0.50000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.50138 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY -0.00245 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00955 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PY 0.01224 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 -0.03874 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 0.00000 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PY -0.02264 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.05156 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.19989 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.67784 -0.50000 0.50000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 -0.50138 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00525 0.00000 0.00000 0.00000 0.00000 78 2S -0.00691 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY -0.02764 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00955 0.00000 0.00000 82 3S 0.11670 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.11247 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 -0.03874 0.00000 0.00000 86 4S -0.15272 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY -0.15888 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.05156 0.00000 0.00000 90 5D 0 -0.27928 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.67784 0.00000 -0.50000 -0.50000 92 5D-1 0.00000 0.00000 0.19989 0.00000 0.00000 93 5D+2 0.40479 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (A2G)--V (EU)--V (EU)--V (A1G)--V (A2U)--V Eigenvalues -- 1.23077 1.23451 1.23451 1.23745 1.24623 1 1 Pt 1S 0.00000 0.00000 0.00000 0.02750 0.00000 2 2S 0.00000 0.00000 0.00000 0.00594 0.00000 3 3S 0.00000 0.00000 0.00000 -0.21753 0.00000 4 4PX 0.00000 0.04691 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.04691 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04680 7 5PX 0.00000 0.07857 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.07857 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.31576 10 6PX 0.00000 -0.10504 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 -0.10504 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05697 13 7D 0 0.00000 0.00000 0.00000 0.09178 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 -0.13796 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 Cl 1S 0.00000 0.00000 0.00535 -0.00418 0.00000 24 2S 0.00000 0.00000 -0.00677 0.00486 0.00000 25 2PX -0.03923 0.03480 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 0.03249 -0.01415 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01175 28 3S 0.00000 0.00000 0.12060 -0.09582 0.00000 29 3PX 0.16273 -0.14535 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 -0.13599 0.06009 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.05181 32 4S 0.00000 0.00000 -0.13945 0.11933 0.00000 33 4PX -0.21886 0.20071 0.00000 0.00000 0.00000 34 4PY 0.00000 0.00000 0.20683 -0.07581 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09927 36 5D 0 0.00000 0.00000 0.55626 0.40332 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.50036 39 5D+2 0.00000 0.00000 -0.12671 -0.28702 0.00000 40 5D-2 0.48826 -0.39483 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00535 0.00000 -0.00418 0.00000 42 2S 0.00000 -0.00677 0.00000 0.00486 0.00000 43 2PX 0.00000 0.03249 0.00000 -0.01415 0.00000 44 2PY 0.03923 0.00000 0.03480 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01175 46 3S 0.00000 0.12060 0.00000 -0.09582 0.00000 47 3PX 0.00000 -0.13599 0.00000 0.06009 0.00000 48 3PY -0.16273 0.00000 -0.14535 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.05181 50 4S 0.00000 -0.13945 0.00000 0.11933 0.00000 51 4PX 0.00000 0.20683 0.00000 -0.07581 0.00000 52 4PY 0.21886 0.00000 0.20071 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09927 54 5D 0 0.00000 0.55626 0.00000 0.40332 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.50036 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.12671 0.00000 0.28702 0.00000 58 5D-2 -0.48826 0.00000 -0.39483 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.00535 0.00000 -0.00418 0.00000 60 2S 0.00000 0.00677 0.00000 0.00486 0.00000 61 2PX 0.00000 0.03249 0.00000 0.01415 0.00000 62 2PY -0.03923 0.00000 0.03480 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01175 64 3S 0.00000 -0.12060 0.00000 -0.09582 0.00000 65 3PX 0.00000 -0.13599 0.00000 -0.06009 0.00000 66 3PY 0.16273 0.00000 -0.14535 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.05181 68 4S 0.00000 0.13945 0.00000 0.11933 0.00000 69 4PX 0.00000 0.20683 0.00000 0.07581 0.00000 70 4PY -0.21886 0.00000 0.20071 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09927 72 5D 0 0.00000 -0.55626 0.00000 0.40332 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 -0.50036 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 -0.12671 0.00000 0.28702 0.00000 76 5D-2 -0.48826 0.00000 0.39483 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00535 -0.00418 0.00000 78 2S 0.00000 0.00000 0.00677 0.00486 0.00000 79 2PX 0.03923 0.03480 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.03249 0.01415 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01175 82 3S 0.00000 0.00000 -0.12060 -0.09582 0.00000 83 3PX -0.16273 -0.14535 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 -0.13599 -0.06009 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.05181 86 4S 0.00000 0.00000 0.13945 0.11933 0.00000 87 4PX 0.21886 0.20071 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.20683 0.07581 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09927 90 5D 0 0.00000 0.00000 -0.55626 0.40332 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 -0.50036 93 5D+2 0.00000 0.00000 0.12671 -0.28702 0.00000 94 5D-2 0.48826 0.39483 0.00000 0.00000 0.00000 86 87 88 89 90 (B1G)--V (EG)--V (EG)--V (A1G)--V (EU)--V Eigenvalues -- 1.25322 1.33556 1.33556 1.42449 1.42671 1 1 Pt 1S 0.00000 0.00000 0.00000 0.34443 0.00000 2 2S 0.00000 0.00000 0.00000 -0.28298 0.00000 3 3S 0.00000 0.00000 0.00000 2.08407 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.03719 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 2.19974 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 -0.14764 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.09020 0.00000 14 7D+1 0.00000 0.00000 -0.20700 0.00000 0.00000 15 7D-1 0.00000 -0.20700 0.00000 0.00000 0.00000 16 7D+2 -0.24682 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 -0.98914 0.00000 19 8D+1 0.00000 0.00000 0.62963 0.00000 0.00000 20 8D-1 0.00000 0.62963 0.00000 0.00000 0.00000 21 8D+2 0.36638 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.01132 0.00000 0.00000 0.01584 0.00000 24 2S -0.01615 0.00000 0.00000 0.01275 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.01918 26 2PY 0.05309 0.00000 0.00000 0.00798 0.00000 27 2PZ 0.00000 -0.02490 0.00000 0.00000 0.00000 28 3S 0.25142 0.00000 0.00000 0.46931 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 -0.07203 30 3PY -0.23039 0.00000 0.00000 -0.06332 0.00000 31 3PZ 0.00000 0.11875 0.00000 0.00000 0.00000 32 4S -0.17121 0.00000 0.00000 -1.19545 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 -0.06399 34 4PY 0.22043 0.00000 0.00000 0.59625 0.00000 35 4PZ 0.00000 -0.32538 0.00000 0.00000 0.00000 36 5D 0 0.44095 0.00000 0.00000 0.28467 0.00000 37 5D+1 0.00000 0.00000 -0.19740 0.00000 0.00000 38 5D-1 0.00000 0.66809 0.00000 0.00000 0.00000 39 5D+2 -0.10859 0.00000 0.00000 0.38983 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.30304 41 3 Cl 1S -0.01132 0.00000 0.00000 0.01584 0.02600 42 2S 0.01615 0.00000 0.00000 0.01275 0.01126 43 2PX -0.05309 0.00000 0.00000 0.00798 0.05178 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 -0.02490 0.00000 0.00000 46 3S -0.25142 0.00000 0.00000 0.46931 0.73856 47 3PX 0.23039 0.00000 0.00000 -0.06332 -0.26538 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.11875 0.00000 0.00000 50 4S 0.17121 0.00000 0.00000 -1.19545 -1.66967 51 4PX -0.22043 0.00000 0.00000 0.59625 1.10540 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 -0.32538 0.00000 0.00000 54 5D 0 -0.44095 0.00000 0.00000 0.28467 0.28314 55 5D+1 0.00000 0.00000 0.66809 0.00000 0.00000 56 5D-1 0.00000 -0.19740 0.00000 0.00000 0.00000 57 5D+2 -0.10859 0.00000 0.00000 -0.38983 -0.51928 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S -0.01132 0.00000 0.00000 0.01584 -0.02600 60 2S 0.01615 0.00000 0.00000 0.01275 -0.01126 61 2PX 0.05309 0.00000 0.00000 -0.00798 0.05178 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.02490 0.00000 0.00000 64 3S -0.25142 0.00000 0.00000 0.46931 -0.73856 65 3PX -0.23039 0.00000 0.00000 0.06332 -0.26538 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.11875 0.00000 0.00000 68 4S 0.17121 0.00000 0.00000 -1.19545 1.66967 69 4PX 0.22043 0.00000 0.00000 -0.59625 1.10540 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.32538 0.00000 0.00000 72 5D 0 -0.44095 0.00000 0.00000 0.28467 -0.28314 73 5D+1 0.00000 0.00000 0.66809 0.00000 0.00000 74 5D-1 0.00000 -0.19740 0.00000 0.00000 0.00000 75 5D+2 -0.10859 0.00000 0.00000 -0.38983 0.51928 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.01132 0.00000 0.00000 0.01584 0.00000 78 2S -0.01615 0.00000 0.00000 0.01275 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.01918 80 2PY -0.05309 0.00000 0.00000 -0.00798 0.00000 81 2PZ 0.00000 0.02490 0.00000 0.00000 0.00000 82 3S 0.25142 0.00000 0.00000 0.46931 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 -0.07203 84 3PY 0.23039 0.00000 0.00000 0.06332 0.00000 85 3PZ 0.00000 -0.11875 0.00000 0.00000 0.00000 86 4S -0.17121 0.00000 0.00000 -1.19545 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 -0.06399 88 4PY -0.22043 0.00000 0.00000 -0.59625 0.00000 89 4PZ 0.00000 0.32538 0.00000 0.00000 0.00000 90 5D 0 0.44095 0.00000 0.00000 0.28467 0.00000 91 5D+1 0.00000 0.00000 -0.19740 0.00000 0.00000 92 5D-1 0.00000 0.66809 0.00000 0.00000 0.00000 93 5D+2 -0.10859 0.00000 0.00000 0.38983 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 -0.30304 91 92 93 94 (EU)--V (B2G)--V (B1G)--V (A1G)--V Eigenvalues -- 1.42671 1.45955 1.69124 4.23854 1 1 Pt 1S 0.00000 0.00000 0.00000 -1.59662 2 2S 0.00000 0.00000 0.00000 -0.46346 3 3S 0.00000 0.00000 0.00000 4.57959 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.03719 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 2.19974 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 11 6PY -0.14764 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.25744 14 7D+1 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 -0.43309 0.00000 17 7D-2 0.00000 -0.29770 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 -1.50233 19 8D+1 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 3.21877 0.00000 22 8D-2 0.00000 0.94336 0.00000 0.00000 23 2 Cl 1S 0.02600 0.00000 -0.00964 0.01499 24 2S 0.01126 0.00000 -0.03872 0.03450 25 2PX 0.00000 0.00190 0.00000 0.00000 26 2PY 0.05178 0.00000 0.03845 -0.02569 27 2PZ 0.00000 0.00000 0.00000 0.00000 28 3S 0.73856 0.00000 -0.38260 0.51922 29 3PX 0.00000 0.01283 0.00000 0.00000 30 3PY -0.26538 0.00000 -0.15066 0.10561 31 3PZ 0.00000 0.00000 0.00000 0.00000 32 4S -1.66967 0.00000 1.75208 -1.80501 33 4PX 0.00000 -0.25692 0.00000 0.00000 34 4PY 1.10540 0.00000 -0.99501 0.57281 35 4PZ 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.28314 0.00000 -0.18783 0.04229 37 5D+1 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.51928 0.00000 -0.47514 0.02474 40 5D-2 0.00000 0.50059 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00964 0.01499 42 2S 0.00000 0.00000 0.03872 0.03450 43 2PX 0.00000 0.00000 -0.03845 -0.02569 44 2PY 0.01918 0.00190 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.38260 0.51922 47 3PX 0.00000 0.00000 0.15066 0.10561 48 3PY -0.07203 0.01283 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 -1.75208 -1.80501 51 4PX 0.00000 0.00000 0.99501 0.57281 52 4PY -0.06399 -0.25692 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.18783 0.04229 55 5D+1 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 -0.47514 -0.02474 58 5D-2 0.30304 0.50059 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00964 0.01499 60 2S 0.00000 0.00000 0.03872 0.03450 61 2PX 0.00000 0.00000 0.03845 0.02569 62 2PY 0.01918 -0.00190 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.38260 0.51922 65 3PX 0.00000 0.00000 -0.15066 -0.10561 66 3PY -0.07203 -0.01283 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 -1.75208 -1.80501 69 4PX 0.00000 0.00000 -0.99501 -0.57281 70 4PY -0.06399 0.25692 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.18783 0.04229 73 5D+1 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 -0.47514 -0.02474 76 5D-2 -0.30304 0.50059 0.00000 0.00000 77 5 Cl 1S -0.02600 0.00000 -0.00964 0.01499 78 2S -0.01126 0.00000 -0.03872 0.03450 79 2PX 0.00000 -0.00190 0.00000 0.00000 80 2PY 0.05178 0.00000 -0.03845 0.02569 81 2PZ 0.00000 0.00000 0.00000 0.00000 82 3S -0.73856 0.00000 -0.38260 0.51922 83 3PX 0.00000 -0.01283 0.00000 0.00000 84 3PY -0.26538 0.00000 0.15066 -0.10561 85 3PZ 0.00000 0.00000 0.00000 0.00000 86 4S 1.66967 0.00000 1.75208 -1.80501 87 4PX 0.00000 0.25692 0.00000 0.00000 88 4PY 1.10540 0.00000 0.99501 -0.57281 89 4PZ 0.00000 0.00000 0.00000 0.00000 90 5D 0 -0.28314 0.00000 -0.18783 0.04229 91 5D+1 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 93 5D+2 -0.51928 0.00000 -0.47514 0.02474 94 5D-2 0.00000 0.50059 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Pt 1S 0.07788 2 2S -0.12946 2.18218 3 3S 0.14674 -0.27129 0.28632 4 4PX 0.00000 0.00000 0.00000 2.03328 5 4PY 0.00000 0.00000 0.00000 0.00000 2.03328 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.03908 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.03908 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.01641 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.01641 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.09900 -0.15795 0.29327 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 0.01948 0.00468 0.06554 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 Cl 1S 0.00224 -0.00221 -0.00620 0.00000 -0.00568 24 2S -0.00754 0.00887 0.00844 0.00000 0.02410 25 2PX 0.00000 0.00000 0.00000 0.00837 0.00000 26 2PY 0.03960 -0.05430 0.06824 0.00000 -0.04718 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.01627 -0.03585 0.02548 0.00000 -0.04900 29 3PX 0.00000 0.00000 0.00000 -0.02145 0.00000 30 3PY -0.10009 0.13196 -0.17269 0.00000 0.11610 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.02170 0.05916 -0.03746 0.00000 -0.00891 33 4PX 0.00000 0.00000 0.00000 -0.00801 0.00000 34 4PY -0.05035 0.05381 -0.09056 0.00000 0.06605 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 -0.00130 0.00052 -0.00105 0.00000 -0.00168 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 -0.00315 0.00272 -0.00440 0.00000 -0.00299 40 5D-2 0.00000 0.00000 0.00000 0.00031 0.00000 41 3 Cl 1S 0.00224 -0.00221 -0.00620 -0.00568 0.00000 42 2S -0.00754 0.00887 0.00844 0.02410 0.00000 43 2PX 0.03960 -0.05430 0.06824 -0.04718 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00837 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.01627 -0.03585 0.02548 -0.04900 0.00000 47 3PX -0.10009 0.13196 -0.17269 0.11610 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.02145 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.02170 0.05916 -0.03746 -0.00891 0.00000 51 4PX -0.05035 0.05381 -0.09056 0.06605 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 -0.00801 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 -0.00130 0.00052 -0.00105 -0.00168 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00315 -0.00272 0.00440 0.00299 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00031 59 4 Cl 1S 0.00224 -0.00221 -0.00620 0.00568 0.00000 60 2S -0.00754 0.00887 0.00844 -0.02410 0.00000 61 2PX -0.03960 0.05430 -0.06824 -0.04718 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00837 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.01627 -0.03585 0.02548 0.04900 0.00000 65 3PX 0.10009 -0.13196 0.17269 0.11610 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 -0.02145 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.02170 0.05916 -0.03746 0.00891 0.00000 69 4PX 0.05035 -0.05381 0.09056 0.06605 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 -0.00801 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 -0.00130 0.00052 -0.00105 0.00168 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00315 -0.00272 0.00440 -0.00299 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00031 77 5 Cl 1S 0.00224 -0.00221 -0.00620 0.00000 0.00568 78 2S -0.00754 0.00887 0.00844 0.00000 -0.02410 79 2PX 0.00000 0.00000 0.00000 0.00837 0.00000 80 2PY -0.03960 0.05430 -0.06824 0.00000 -0.04718 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.01627 -0.03585 0.02548 0.00000 0.04900 83 3PX 0.00000 0.00000 0.00000 -0.02145 0.00000 84 3PY 0.10009 -0.13196 0.17269 0.00000 0.11610 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.02170 0.05916 -0.03746 0.00000 0.00891 87 4PX 0.00000 0.00000 0.00000 -0.00801 0.00000 88 4PY 0.05035 -0.05381 0.09056 0.00000 0.06605 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 -0.00130 0.00052 -0.00105 0.00000 0.00168 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 -0.00315 0.00272 -0.00440 0.00000 0.00299 94 5D-2 0.00000 0.00000 0.00000 -0.00031 0.00000 6 7 8 9 10 6 4PZ 1.99705 7 5PX 0.00000 0.05109 8 5PY 0.00000 0.00000 0.05109 9 5PZ 0.01445 0.00000 0.00000 0.00819 10 6PX 0.00000 -0.02192 0.00000 0.00000 0.02739 11 6PY 0.00000 0.00000 -0.02192 0.00000 0.00000 12 6PZ -0.01278 0.00000 0.00000 0.01038 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 Cl 1S 0.00000 0.00000 -0.00095 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00951 0.00000 0.00000 25 2PX 0.00000 -0.01009 0.00000 0.00000 -0.02916 26 2PY 0.00000 0.00000 0.05127 0.00000 0.00000 27 2PZ 0.01461 0.00000 0.00000 -0.01578 0.00000 28 3S 0.00000 0.00000 0.04344 0.00000 0.00000 29 3PX 0.00000 0.02098 0.00000 0.00000 0.08217 30 3PY 0.00000 0.00000 -0.14688 0.00000 0.00000 31 3PZ -0.03705 0.00000 0.00000 0.04235 0.00000 32 4S 0.00000 0.00000 0.00988 0.00000 0.00000 33 4PX 0.00000 0.00883 0.00000 0.00000 0.04983 34 4PY 0.00000 0.00000 -0.08012 0.00000 0.00000 35 4PZ -0.02112 0.00000 0.00000 0.02443 0.00000 36 5D 0 0.00000 0.00000 -0.00193 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00075 0.00000 0.00000 -0.00064 0.00000 39 5D+2 0.00000 0.00000 -0.00327 0.00000 0.00000 40 5D-2 0.00000 -0.00195 0.00000 0.00000 0.00040 41 3 Cl 1S 0.00000 -0.00095 0.00000 0.00000 -0.00302 42 2S 0.00000 -0.00951 0.00000 0.00000 0.00869 43 2PX 0.00000 0.05127 0.00000 0.00000 -0.03154 44 2PY 0.00000 0.00000 -0.01009 0.00000 0.00000 45 2PZ 0.01461 0.00000 0.00000 -0.01578 0.00000 46 3S 0.00000 0.04344 0.00000 0.00000 -0.00773 47 3PX 0.00000 -0.14688 0.00000 0.00000 0.08575 48 3PY 0.00000 0.00000 0.02098 0.00000 0.00000 49 3PZ -0.03705 0.00000 0.00000 0.04235 0.00000 50 4S 0.00000 0.00988 0.00000 0.00000 -0.00485 51 4PX 0.00000 -0.08012 0.00000 0.00000 0.04846 52 4PY 0.00000 0.00000 0.00883 0.00000 0.00000 53 4PZ -0.02112 0.00000 0.00000 0.02443 0.00000 54 5D 0 0.00000 -0.00193 0.00000 0.00000 0.00051 55 5D+1 -0.00075 0.00000 0.00000 -0.00064 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00327 0.00000 0.00000 -0.00212 58 5D-2 0.00000 0.00000 -0.00195 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00095 0.00000 0.00000 0.00302 60 2S 0.00000 0.00951 0.00000 0.00000 -0.00869 61 2PX 0.00000 0.05127 0.00000 0.00000 -0.03154 62 2PY 0.00000 0.00000 -0.01009 0.00000 0.00000 63 2PZ 0.01461 0.00000 0.00000 -0.01578 0.00000 64 3S 0.00000 -0.04344 0.00000 0.00000 0.00773 65 3PX 0.00000 -0.14688 0.00000 0.00000 0.08575 66 3PY 0.00000 0.00000 0.02098 0.00000 0.00000 67 3PZ -0.03705 0.00000 0.00000 0.04235 0.00000 68 4S 0.00000 -0.00988 0.00000 0.00000 0.00485 69 4PX 0.00000 -0.08012 0.00000 0.00000 0.04846 70 4PY 0.00000 0.00000 0.00883 0.00000 0.00000 71 4PZ -0.02112 0.00000 0.00000 0.02443 0.00000 72 5D 0 0.00000 0.00193 0.00000 0.00000 -0.00051 73 5D+1 0.00075 0.00000 0.00000 0.00064 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 -0.00327 0.00000 0.00000 0.00212 76 5D-2 0.00000 0.00000 0.00195 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00095 0.00000 0.00000 78 2S 0.00000 0.00000 0.00951 0.00000 0.00000 79 2PX 0.00000 -0.01009 0.00000 0.00000 -0.02916 80 2PY 0.00000 0.00000 0.05127 0.00000 0.00000 81 2PZ 0.01461 0.00000 0.00000 -0.01578 0.00000 82 3S 0.00000 0.00000 -0.04344 0.00000 0.00000 83 3PX 0.00000 0.02098 0.00000 0.00000 0.08217 84 3PY 0.00000 0.00000 -0.14688 0.00000 0.00000 85 3PZ -0.03705 0.00000 0.00000 0.04235 0.00000 86 4S 0.00000 0.00000 -0.00988 0.00000 0.00000 87 4PX 0.00000 0.00883 0.00000 0.00000 0.04983 88 4PY 0.00000 0.00000 -0.08012 0.00000 0.00000 89 4PZ -0.02112 0.00000 0.00000 0.02443 0.00000 90 5D 0 0.00000 0.00000 0.00193 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00075 0.00000 0.00000 0.00064 0.00000 93 5D+2 0.00000 0.00000 0.00327 0.00000 0.00000 94 5D-2 0.00000 0.00195 0.00000 0.00000 -0.00040 11 12 13 14 15 11 6PY 0.02739 12 6PZ 0.00000 0.01364 13 7D 0 0.00000 0.00000 1.44929 14 7D+1 0.00000 0.00000 0.00000 1.60579 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.60579 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 0.39006 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.41164 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.41164 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 Cl 1S -0.00302 0.00000 -0.00176 0.00000 0.00000 24 2S 0.00869 0.00000 0.00515 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY -0.03154 0.00000 -0.02834 0.00000 0.00000 27 2PZ 0.00000 -0.01994 0.00000 0.00000 0.03644 28 3S -0.00773 0.00000 -0.02083 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.08575 0.00000 0.07093 0.00000 0.00000 31 3PZ 0.00000 0.05545 0.00000 0.00000 -0.09827 32 4S -0.00485 0.00000 0.04172 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY 0.04846 0.00000 -0.01275 0.00000 0.00000 35 4PZ 0.00000 0.03197 0.00000 0.00000 -0.12321 36 5D 0 0.00051 0.00000 0.01531 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00698 0.00000 38 5D-1 0.00000 -0.00081 0.00000 0.00000 -0.03899 39 5D+2 0.00212 0.00000 0.01426 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.00176 0.00000 0.00000 42 2S 0.00000 0.00000 0.00515 0.00000 0.00000 43 2PX 0.00000 0.00000 -0.02834 0.00000 0.00000 44 2PY -0.02916 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 -0.01994 0.00000 0.03644 0.00000 46 3S 0.00000 0.00000 -0.02083 0.00000 0.00000 47 3PX 0.00000 0.00000 0.07093 0.00000 0.00000 48 3PY 0.08217 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.05545 0.00000 -0.09827 0.00000 50 4S 0.00000 0.00000 0.04172 0.00000 0.00000 51 4PX 0.00000 0.00000 -0.01275 0.00000 0.00000 52 4PY 0.04983 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.03197 0.00000 -0.12321 0.00000 54 5D 0 0.00000 0.00000 0.01531 0.00000 0.00000 55 5D+1 0.00000 -0.00081 0.00000 -0.03899 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00698 57 5D+2 0.00000 0.00000 -0.01426 0.00000 0.00000 58 5D-2 0.00040 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 -0.00176 0.00000 0.00000 60 2S 0.00000 0.00000 0.00515 0.00000 0.00000 61 2PX 0.00000 0.00000 0.02834 0.00000 0.00000 62 2PY -0.02916 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 -0.01994 0.00000 -0.03644 0.00000 64 3S 0.00000 0.00000 -0.02083 0.00000 0.00000 65 3PX 0.00000 0.00000 -0.07093 0.00000 0.00000 66 3PY 0.08217 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.05545 0.00000 0.09827 0.00000 68 4S 0.00000 0.00000 0.04172 0.00000 0.00000 69 4PX 0.00000 0.00000 0.01275 0.00000 0.00000 70 4PY 0.04983 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.03197 0.00000 0.12321 0.00000 72 5D 0 0.00000 0.00000 0.01531 0.00000 0.00000 73 5D+1 0.00000 0.00081 0.00000 -0.03899 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00698 75 5D+2 0.00000 0.00000 -0.01426 0.00000 0.00000 76 5D-2 -0.00040 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00302 0.00000 -0.00176 0.00000 0.00000 78 2S -0.00869 0.00000 0.00515 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY -0.03154 0.00000 0.02834 0.00000 0.00000 81 2PZ 0.00000 -0.01994 0.00000 0.00000 -0.03644 82 3S 0.00773 0.00000 -0.02083 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.08575 0.00000 -0.07093 0.00000 0.00000 85 3PZ 0.00000 0.05545 0.00000 0.00000 0.09827 86 4S 0.00485 0.00000 0.04172 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.04846 0.00000 0.01275 0.00000 0.00000 89 4PZ 0.00000 0.03197 0.00000 0.00000 0.12321 90 5D 0 -0.00051 0.00000 0.01531 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00698 0.00000 92 5D-1 0.00000 0.00081 0.00000 0.00000 -0.03899 93 5D+2 -0.00212 0.00000 0.01426 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7D+2 0.58007 17 7D-2 0.00000 1.63389 18 8D 0 0.00000 0.00000 0.10669 19 8D+1 0.00000 0.00000 0.00000 0.10558 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10558 21 8D+2 0.17917 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.43148 0.00000 0.00000 0.00000 23 2 Cl 1S -0.00248 0.00000 0.00093 0.00000 0.00000 24 2S 0.00908 0.00000 0.00132 0.00000 0.00000 25 2PX 0.00000 0.02996 0.00000 0.00000 0.00000 26 2PY -0.11358 0.00000 -0.01250 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00915 28 3S -0.02833 0.00000 -0.01678 0.00000 0.00000 29 3PX 0.00000 -0.07873 0.00000 0.00000 0.00000 30 3PY 0.28612 0.00000 0.02745 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02010 32 4S 0.06686 0.00000 0.01018 0.00000 0.00000 33 4PX 0.00000 -0.12246 0.00000 0.00000 0.00000 34 4PY 0.11472 0.00000 -0.00017 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02848 36 5D 0 0.00819 0.00000 0.00435 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00180 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 -0.01001 39 5D+2 0.01689 0.00000 0.00426 0.00000 0.00000 40 5D-2 0.00000 -0.03412 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00248 0.00000 0.00093 0.00000 0.00000 42 2S -0.00908 0.00000 0.00132 0.00000 0.00000 43 2PX 0.11358 0.00000 -0.01250 0.00000 0.00000 44 2PY 0.00000 0.02996 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00915 0.00000 46 3S 0.02833 0.00000 -0.01678 0.00000 0.00000 47 3PX -0.28612 0.00000 0.02745 0.00000 0.00000 48 3PY 0.00000 -0.07873 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.02010 0.00000 50 4S -0.06686 0.00000 0.01018 0.00000 0.00000 51 4PX -0.11472 0.00000 -0.00017 0.00000 0.00000 52 4PY 0.00000 -0.12246 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 -0.02848 0.00000 54 5D 0 -0.00819 0.00000 0.00435 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 -0.01001 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00180 57 5D+2 0.01689 0.00000 -0.00426 0.00000 0.00000 58 5D-2 0.00000 -0.03412 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00248 0.00000 0.00093 0.00000 0.00000 60 2S -0.00908 0.00000 0.00132 0.00000 0.00000 61 2PX -0.11358 0.00000 0.01250 0.00000 0.00000 62 2PY 0.00000 -0.02996 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.00915 0.00000 64 3S 0.02833 0.00000 -0.01678 0.00000 0.00000 65 3PX 0.28612 0.00000 -0.02745 0.00000 0.00000 66 3PY 0.00000 0.07873 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.02010 0.00000 68 4S -0.06686 0.00000 0.01018 0.00000 0.00000 69 4PX 0.11472 0.00000 0.00017 0.00000 0.00000 70 4PY 0.00000 0.12246 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.02848 0.00000 72 5D 0 -0.00819 0.00000 0.00435 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 -0.01001 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00180 75 5D+2 0.01689 0.00000 -0.00426 0.00000 0.00000 76 5D-2 0.00000 -0.03412 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00248 0.00000 0.00093 0.00000 0.00000 78 2S 0.00908 0.00000 0.00132 0.00000 0.00000 79 2PX 0.00000 -0.02996 0.00000 0.00000 0.00000 80 2PY 0.11358 0.00000 0.01250 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00915 82 3S -0.02833 0.00000 -0.01678 0.00000 0.00000 83 3PX 0.00000 0.07873 0.00000 0.00000 0.00000 84 3PY -0.28612 0.00000 -0.02745 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.02010 86 4S 0.06686 0.00000 0.01018 0.00000 0.00000 87 4PX 0.00000 0.12246 0.00000 0.00000 0.00000 88 4PY -0.11472 0.00000 0.00017 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.02848 90 5D 0 0.00819 0.00000 0.00435 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00180 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 -0.01001 93 5D+2 0.01689 0.00000 0.00426 0.00000 0.00000 94 5D-2 0.00000 -0.03412 0.00000 0.00000 0.00000 21 22 23 24 25 21 8D+2 0.05701 22 8D-2 0.00000 0.11395 23 2 Cl 1S -0.00135 0.00000 2.16350 24 2S 0.00978 0.00000 -0.62679 2.40667 25 2PX 0.00000 0.00807 0.00000 0.00000 2.12065 26 2PY -0.04101 0.00000 -0.00210 0.00998 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.02982 0.00000 0.09324 -0.48972 0.00000 29 3PX 0.00000 -0.01990 0.00000 0.00000 -0.33933 30 3PY 0.08623 0.00000 0.00545 -0.02536 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.01169 0.00000 0.07799 -0.30156 0.00000 33 4PX 0.00000 -0.03180 0.00000 0.00000 -0.25525 34 4PY 0.03355 0.00000 0.00090 -0.01993 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00258 0.00000 -0.00089 0.00325 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00535 0.00000 -0.00177 0.00680 0.00000 40 5D-2 0.00000 -0.00902 0.00000 0.00000 0.00102 41 3 Cl 1S 0.00135 0.00000 -0.00010 0.00040 0.00124 42 2S -0.00978 0.00000 0.00040 -0.00182 -0.00588 43 2PX 0.04101 0.00000 -0.00036 0.00197 0.00414 44 2PY 0.00000 0.00807 0.00124 -0.00588 -0.00641 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.02982 0.00000 -0.00111 0.00434 0.01184 47 3PX -0.08623 0.00000 0.00086 -0.00483 -0.01148 48 3PY 0.00000 -0.01990 -0.00312 0.01464 0.01758 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.01169 0.00000 0.00151 -0.00271 0.01901 51 4PX -0.03355 0.00000 0.00002 -0.00133 -0.01056 52 4PY 0.00000 -0.03180 -0.00243 0.01174 0.00916 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 -0.00258 0.00000 -0.00004 0.00013 0.00069 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00535 0.00000 0.00004 -0.00007 0.00131 58 5D-2 0.00000 -0.00902 -0.00013 0.00035 0.00069 59 4 Cl 1S 0.00135 0.00000 -0.00010 0.00040 -0.00124 60 2S -0.00978 0.00000 0.00040 -0.00182 0.00588 61 2PX -0.04101 0.00000 0.00036 -0.00197 0.00414 62 2PY 0.00000 -0.00807 0.00124 -0.00588 0.00641 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.02982 0.00000 -0.00111 0.00434 -0.01184 65 3PX 0.08623 0.00000 -0.00086 0.00483 -0.01148 66 3PY 0.00000 0.01990 -0.00312 0.01464 -0.01758 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.01169 0.00000 0.00151 -0.00271 -0.01901 69 4PX 0.03355 0.00000 -0.00002 0.00133 -0.01056 70 4PY 0.00000 0.03180 -0.00243 0.01174 -0.00916 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 -0.00258 0.00000 -0.00004 0.00013 -0.00069 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00535 0.00000 0.00004 -0.00007 -0.00131 76 5D-2 0.00000 -0.00902 0.00013 -0.00035 0.00069 77 5 Cl 1S -0.00135 0.00000 -0.00001 0.00024 0.00000 78 2S 0.00978 0.00000 0.00024 -0.00165 0.00000 79 2PX 0.00000 -0.00807 0.00000 0.00000 -0.00251 80 2PY 0.04101 0.00000 0.00176 -0.00932 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.02982 0.00000 0.00043 0.00000 0.00000 83 3PX 0.00000 0.01990 0.00000 0.00000 0.00631 84 3PY -0.08623 0.00000 -0.00444 0.02293 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.01169 0.00000 -0.00210 0.00791 0.00000 87 4PX 0.00000 0.03180 0.00000 0.00000 0.00856 88 4PY -0.03355 0.00000 -0.00319 0.01616 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00258 0.00000 0.00006 -0.00048 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00535 0.00000 0.00020 -0.00118 0.00000 94 5D-2 0.00000 -0.00902 0.00000 0.00000 -0.00134 26 27 28 29 30 26 2PY 2.08814 27 2PZ 0.00000 2.11772 28 3S -0.01580 0.00000 1.12738 29 3PX 0.00000 0.00000 0.00000 1.00522 30 3PY -0.25408 0.00000 0.03176 0.00000 0.78639 31 3PZ 0.00000 -0.33078 0.00000 0.00000 0.00000 32 4S -0.04808 0.00000 0.48507 0.00000 0.12524 33 4PX 0.00000 0.00000 0.00000 0.60244 0.00000 34 4PY -0.17993 0.00000 0.05957 0.00000 0.40204 35 4PZ 0.00000 -0.25461 0.00000 0.00000 0.00000 36 5D 0 -0.00496 0.00000 -0.00599 0.00000 0.01292 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00149 0.00000 0.00000 0.00000 39 5D+2 -0.00913 0.00000 -0.01287 0.00000 0.02396 40 5D-2 0.00000 0.00000 0.00000 -0.00306 0.00000 41 3 Cl 1S -0.00036 0.00000 -0.00111 -0.00312 0.00086 42 2S 0.00197 0.00000 0.00434 0.01464 -0.00483 43 2PX 0.00421 0.00000 -0.00289 -0.01094 -0.01028 44 2PY 0.00414 0.00000 0.01184 0.01758 -0.01148 45 2PZ 0.00000 -0.00452 0.00000 0.00000 0.00000 46 3S -0.00289 0.00000 -0.00669 -0.03171 0.00800 47 3PX -0.01028 0.00000 0.00800 0.03185 0.02355 48 3PY -0.01094 0.00000 -0.03171 -0.04989 0.03185 49 3PZ 0.00000 0.01153 0.00000 0.00000 0.00000 50 4S -0.00450 0.00000 -0.00262 -0.04569 0.01504 51 4PX -0.00886 0.00000 0.00319 0.02226 0.02006 52 4PY -0.01158 0.00000 -0.02557 -0.02095 0.02816 53 4PZ 0.00000 0.01046 0.00000 0.00000 0.00000 54 5D 0 -0.00005 0.00000 -0.00037 -0.00214 0.00015 55 5D+1 0.00000 0.00090 0.00000 0.00000 0.00000 56 5D-1 0.00000 -0.00039 0.00000 0.00000 0.00000 57 5D+2 -0.00035 0.00000 0.00003 -0.00326 0.00161 58 5D-2 -0.00210 0.00000 -0.00034 -0.00204 0.00539 59 4 Cl 1S -0.00036 0.00000 -0.00111 0.00312 0.00086 60 2S 0.00197 0.00000 0.00434 -0.01464 -0.00483 61 2PX -0.00421 0.00000 0.00289 -0.01094 0.01028 62 2PY 0.00414 0.00000 0.01184 -0.01758 -0.01148 63 2PZ 0.00000 -0.00452 0.00000 0.00000 0.00000 64 3S -0.00289 0.00000 -0.00669 0.03171 0.00800 65 3PX 0.01028 0.00000 -0.00800 0.03185 -0.02355 66 3PY -0.01094 0.00000 -0.03171 0.04989 0.03185 67 3PZ 0.00000 0.01153 0.00000 0.00000 0.00000 68 4S -0.00450 0.00000 -0.00262 0.04569 0.01504 69 4PX 0.00886 0.00000 -0.00319 0.02226 -0.02006 70 4PY -0.01158 0.00000 -0.02557 0.02095 0.02816 71 4PZ 0.00000 0.01046 0.00000 0.00000 0.00000 72 5D 0 -0.00005 0.00000 -0.00037 0.00214 0.00015 73 5D+1 0.00000 -0.00090 0.00000 0.00000 0.00000 74 5D-1 0.00000 -0.00039 0.00000 0.00000 0.00000 75 5D+2 -0.00035 0.00000 0.00003 0.00326 0.00161 76 5D-2 0.00210 0.00000 0.00034 -0.00204 -0.00539 77 5 Cl 1S -0.00176 0.00000 0.00043 0.00000 0.00444 78 2S 0.00932 0.00000 0.00000 0.00000 -0.02293 79 2PX 0.00000 0.00000 0.00000 0.00631 0.00000 80 2PY 0.02521 0.00000 0.01226 0.00000 -0.06406 81 2PZ 0.00000 -0.00315 0.00000 0.00000 0.00000 82 3S -0.01226 0.00000 0.00190 0.00000 0.03375 83 3PX 0.00000 0.00000 0.00000 -0.01542 0.00000 84 3PY -0.06406 0.00000 -0.03375 0.00000 0.16319 85 3PZ 0.00000 0.00787 0.00000 0.00000 0.00000 86 4S -0.03885 0.00000 -0.01425 0.00000 0.08231 87 4PX 0.00000 0.00000 0.00000 -0.02256 0.00000 88 4PY -0.05476 0.00000 -0.02810 0.00000 0.12640 89 4PZ 0.00000 0.00984 0.00000 0.00000 0.00000 90 5D 0 -0.00102 0.00000 0.00071 0.00000 0.00329 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 -0.00177 0.00000 0.00000 0.00000 93 5D+2 -0.00166 0.00000 0.00178 0.00000 0.00547 94 5D-2 0.00000 0.00000 0.00000 0.00363 0.00000 31 32 33 34 35 31 3PZ 0.97995 32 4S 0.00000 0.24347 33 4PX 0.00000 0.00000 0.36631 34 4PY 0.00000 0.07511 0.00000 0.21315 35 4PZ 0.59976 0.00000 0.00000 0.00000 0.37122 36 5D 0 0.00000 0.00041 0.00000 0.00555 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00391 0.00000 0.00000 0.00000 -0.00077 39 5D+2 0.00000 -0.00084 0.00000 0.01072 0.00000 40 5D-2 0.00000 0.00000 -0.00015 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00151 -0.00243 0.00002 0.00000 42 2S 0.00000 -0.00271 0.01174 -0.00133 0.00000 43 2PX 0.00000 -0.00450 -0.01158 -0.00886 0.00000 44 2PY 0.00000 0.01901 0.00916 -0.01056 0.00000 45 2PZ 0.01153 0.00000 0.00000 0.00000 0.01046 46 3S 0.00000 -0.00262 -0.02557 0.00319 0.00000 47 3PX 0.00000 0.01504 0.02816 0.02006 0.00000 48 3PY 0.00000 -0.04569 -0.02095 0.02226 0.00000 49 3PZ -0.02931 0.00000 0.00000 0.00000 -0.02732 50 4S 0.00000 0.00538 -0.02945 0.00798 0.00000 51 4PX 0.00000 0.00798 0.01825 0.01456 0.00000 52 4PY 0.00000 -0.02945 -0.00374 0.01825 0.00000 53 4PZ -0.02732 0.00000 0.00000 0.00000 -0.02219 54 5D 0 0.00000 0.00029 -0.00111 -0.00012 0.00000 55 5D+1 -0.00222 0.00000 0.00000 0.00000 -0.00124 56 5D-1 0.00098 0.00000 0.00000 0.00000 0.00034 57 5D+2 0.00000 0.00002 -0.00218 0.00058 0.00000 58 5D-2 0.00000 0.00033 0.00031 0.00296 0.00000 59 4 Cl 1S 0.00000 0.00151 0.00243 0.00002 0.00000 60 2S 0.00000 -0.00271 -0.01174 -0.00133 0.00000 61 2PX 0.00000 0.00450 -0.01158 0.00886 0.00000 62 2PY 0.00000 0.01901 -0.00916 -0.01056 0.00000 63 2PZ 0.01153 0.00000 0.00000 0.00000 0.01046 64 3S 0.00000 -0.00262 0.02557 0.00319 0.00000 65 3PX 0.00000 -0.01504 0.02816 -0.02006 0.00000 66 3PY 0.00000 -0.04569 0.02095 0.02226 0.00000 67 3PZ -0.02931 0.00000 0.00000 0.00000 -0.02732 68 4S 0.00000 0.00538 0.02945 0.00798 0.00000 69 4PX 0.00000 -0.00798 0.01825 -0.01456 0.00000 70 4PY 0.00000 -0.02945 0.00374 0.01825 0.00000 71 4PZ -0.02732 0.00000 0.00000 0.00000 -0.02219 72 5D 0 0.00000 0.00029 0.00111 -0.00012 0.00000 73 5D+1 0.00222 0.00000 0.00000 0.00000 0.00124 74 5D-1 0.00098 0.00000 0.00000 0.00000 0.00034 75 5D+2 0.00000 0.00002 0.00218 0.00058 0.00000 76 5D-2 0.00000 -0.00033 0.00031 -0.00296 0.00000 77 5 Cl 1S 0.00000 -0.00210 0.00000 0.00319 0.00000 78 2S 0.00000 0.00791 0.00000 -0.01616 0.00000 79 2PX 0.00000 0.00000 0.00856 0.00000 0.00000 80 2PY 0.00000 0.03885 0.00000 -0.05476 0.00000 81 2PZ 0.00787 0.00000 0.00000 0.00000 0.00984 82 3S 0.00000 -0.01425 0.00000 0.02810 0.00000 83 3PX 0.00000 0.00000 -0.02256 0.00000 0.00000 84 3PY 0.00000 -0.08231 0.00000 0.12640 0.00000 85 3PZ -0.01917 0.00000 0.00000 0.00000 -0.02557 86 4S 0.00000 0.01144 0.00000 0.03821 0.00000 87 4PX 0.00000 0.00000 -0.02469 0.00000 0.00000 88 4PY 0.00000 -0.03821 0.00000 0.08372 0.00000 89 4PZ -0.02557 0.00000 0.00000 0.00000 -0.02633 90 5D 0 0.00000 0.00264 0.00000 0.00043 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00486 0.00000 0.00000 0.00000 0.00438 93 5D+2 0.00000 0.00522 0.00000 0.00076 0.00000 94 5D-2 0.00000 0.00000 0.00353 0.00000 0.00000 36 37 38 39 40 36 5D 0 0.00045 37 5D+1 0.00000 0.00003 38 5D-1 0.00000 0.00000 0.00101 39 5D+2 0.00067 0.00000 0.00000 0.00120 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00084 41 3 Cl 1S -0.00004 0.00000 0.00000 -0.00004 -0.00013 42 2S 0.00013 0.00000 0.00000 0.00007 0.00035 43 2PX -0.00005 0.00000 0.00000 0.00035 -0.00210 44 2PY 0.00069 0.00000 0.00000 -0.00131 0.00069 45 2PZ 0.00000 -0.00039 0.00090 0.00000 0.00000 46 3S -0.00037 0.00000 0.00000 -0.00003 -0.00034 47 3PX 0.00015 0.00000 0.00000 -0.00161 0.00539 48 3PY -0.00214 0.00000 0.00000 0.00326 -0.00204 49 3PZ 0.00000 0.00098 -0.00222 0.00000 0.00000 50 4S 0.00029 0.00000 0.00000 -0.00002 0.00033 51 4PX -0.00012 0.00000 0.00000 -0.00058 0.00296 52 4PY -0.00111 0.00000 0.00000 0.00218 0.00031 53 4PZ 0.00000 0.00034 -0.00124 0.00000 0.00000 54 5D 0 0.00013 0.00000 0.00000 0.00005 0.00008 55 5D+1 0.00000 -0.00017 0.00004 0.00000 0.00000 56 5D-1 0.00000 0.00000 -0.00017 0.00000 0.00000 57 5D+2 -0.00005 0.00000 0.00000 0.00011 -0.00010 58 5D-2 0.00008 0.00000 0.00000 0.00010 0.00074 59 4 Cl 1S -0.00004 0.00000 0.00000 -0.00004 0.00013 60 2S 0.00013 0.00000 0.00000 0.00007 -0.00035 61 2PX 0.00005 0.00000 0.00000 -0.00035 -0.00210 62 2PY 0.00069 0.00000 0.00000 -0.00131 -0.00069 63 2PZ 0.00000 0.00039 0.00090 0.00000 0.00000 64 3S -0.00037 0.00000 0.00000 -0.00003 0.00034 65 3PX -0.00015 0.00000 0.00000 0.00161 0.00539 66 3PY -0.00214 0.00000 0.00000 0.00326 0.00204 67 3PZ 0.00000 -0.00098 -0.00222 0.00000 0.00000 68 4S 0.00029 0.00000 0.00000 -0.00002 -0.00033 69 4PX 0.00012 0.00000 0.00000 0.00058 0.00296 70 4PY -0.00111 0.00000 0.00000 0.00218 -0.00031 71 4PZ 0.00000 -0.00034 -0.00124 0.00000 0.00000 72 5D 0 0.00013 0.00000 0.00000 0.00005 -0.00008 73 5D+1 0.00000 -0.00017 -0.00004 0.00000 0.00000 74 5D-1 0.00000 0.00000 -0.00017 0.00000 0.00000 75 5D+2 -0.00005 0.00000 0.00000 0.00011 0.00010 76 5D-2 -0.00008 0.00000 0.00000 -0.00010 0.00074 77 5 Cl 1S 0.00006 0.00000 0.00000 0.00020 0.00000 78 2S -0.00048 0.00000 0.00000 -0.00118 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00134 80 2PY 0.00102 0.00000 0.00000 0.00166 0.00000 81 2PZ 0.00000 0.00000 0.00177 0.00000 0.00000 82 3S 0.00071 0.00000 0.00000 0.00178 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 -0.00363 84 3PY -0.00329 0.00000 0.00000 -0.00547 0.00000 85 3PZ 0.00000 0.00000 -0.00486 0.00000 0.00000 86 4S 0.00264 0.00000 0.00000 0.00522 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 -0.00353 88 4PY -0.00043 0.00000 0.00000 -0.00076 0.00000 89 4PZ 0.00000 0.00000 -0.00438 0.00000 0.00000 90 5D 0 0.00027 0.00000 0.00000 0.00040 0.00000 91 5D+1 0.00000 0.00003 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00090 0.00000 0.00000 93 5D+2 0.00040 0.00000 0.00000 0.00059 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00065 41 42 43 44 45 41 3 Cl 1S 2.16350 42 2S -0.62679 2.40667 43 2PX -0.00210 0.00998 2.08814 44 2PY 0.00000 0.00000 0.00000 2.12065 45 2PZ 0.00000 0.00000 0.00000 0.00000 2.11772 46 3S 0.09324 -0.48972 -0.01580 0.00000 0.00000 47 3PX 0.00545 -0.02536 -0.25408 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 -0.33933 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.33078 50 4S 0.07799 -0.30156 -0.04808 0.00000 0.00000 51 4PX 0.00090 -0.01993 -0.17993 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 -0.25525 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 -0.25461 54 5D 0 -0.00089 0.00325 -0.00496 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00149 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00177 -0.00680 0.00913 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00102 0.00000 59 4 Cl 1S -0.00001 0.00024 -0.00176 0.00000 0.00000 60 2S 0.00024 -0.00165 0.00932 0.00000 0.00000 61 2PX 0.00176 -0.00932 0.02521 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 -0.00251 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00315 64 3S 0.00043 0.00000 -0.01226 0.00000 0.00000 65 3PX -0.00444 0.02293 -0.06406 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00631 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00787 68 4S -0.00210 0.00791 -0.03885 0.00000 0.00000 69 4PX -0.00319 0.01616 -0.05476 0.00000 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00856 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00984 72 5D 0 0.00006 -0.00048 -0.00102 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00177 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00020 0.00118 0.00166 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 -0.00134 0.00000 77 5 Cl 1S -0.00010 0.00040 -0.00036 -0.00124 0.00000 78 2S 0.00040 -0.00182 0.00197 0.00588 0.00000 79 2PX 0.00124 -0.00588 0.00414 0.00641 0.00000 80 2PY 0.00036 -0.00197 -0.00421 0.00414 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00452 82 3S -0.00111 0.00434 -0.00289 -0.01184 0.00000 83 3PX -0.00312 0.01464 -0.01094 -0.01758 0.00000 84 3PY -0.00086 0.00483 0.01028 -0.01148 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.01153 86 4S 0.00151 -0.00271 -0.00450 -0.01901 0.00000 87 4PX -0.00243 0.01174 -0.01158 -0.00916 0.00000 88 4PY -0.00002 0.00133 0.00886 -0.01056 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.01046 90 5D 0 -0.00004 0.00013 -0.00005 -0.00069 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00039 92 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00090 93 5D+2 -0.00004 0.00007 0.00035 0.00131 0.00000 94 5D-2 0.00013 -0.00035 0.00210 0.00069 0.00000 46 47 48 49 50 46 3S 1.12738 47 3PX 0.03176 0.78639 48 3PY 0.00000 0.00000 1.00522 49 3PZ 0.00000 0.00000 0.00000 0.97995 50 4S 0.48507 0.12524 0.00000 0.00000 0.24347 51 4PX 0.05957 0.40204 0.00000 0.00000 0.07511 52 4PY 0.00000 0.00000 0.60244 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.59976 0.00000 54 5D 0 -0.00599 0.01292 0.00000 0.00000 0.00041 55 5D+1 0.00000 0.00000 0.00000 -0.00391 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.01287 -0.02396 0.00000 0.00000 0.00084 58 5D-2 0.00000 0.00000 -0.00306 0.00000 0.00000 59 4 Cl 1S 0.00043 0.00444 0.00000 0.00000 -0.00210 60 2S 0.00000 -0.02293 0.00000 0.00000 0.00791 61 2PX 0.01226 -0.06406 0.00000 0.00000 0.03885 62 2PY 0.00000 0.00000 0.00631 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00787 0.00000 64 3S 0.00190 0.03375 0.00000 0.00000 -0.01425 65 3PX -0.03375 0.16319 0.00000 0.00000 -0.08231 66 3PY 0.00000 0.00000 -0.01542 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 -0.01917 0.00000 68 4S -0.01425 0.08231 0.00000 0.00000 0.01144 69 4PX -0.02810 0.12640 0.00000 0.00000 -0.03821 70 4PY 0.00000 0.00000 -0.02256 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 -0.02557 0.00000 72 5D 0 0.00071 0.00329 0.00000 0.00000 0.00264 73 5D+1 0.00000 0.00000 0.00000 0.00486 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00178 -0.00547 0.00000 0.00000 -0.00522 76 5D-2 0.00000 0.00000 0.00363 0.00000 0.00000 77 5 Cl 1S -0.00111 0.00086 0.00312 0.00000 0.00151 78 2S 0.00434 -0.00483 -0.01464 0.00000 -0.00271 79 2PX 0.01184 -0.01148 -0.01758 0.00000 0.01901 80 2PY 0.00289 0.01028 -0.01094 0.00000 0.00450 81 2PZ 0.00000 0.00000 0.00000 0.01153 0.00000 82 3S -0.00669 0.00800 0.03171 0.00000 -0.00262 83 3PX -0.03171 0.03185 0.04989 0.00000 -0.04569 84 3PY -0.00800 -0.02355 0.03185 0.00000 -0.01504 85 3PZ 0.00000 0.00000 0.00000 -0.02931 0.00000 86 4S -0.00262 0.01504 0.04569 0.00000 0.00538 87 4PX -0.02557 0.02816 0.02095 0.00000 -0.02945 88 4PY -0.00319 -0.02006 0.02226 0.00000 -0.00798 89 4PZ 0.00000 0.00000 0.00000 -0.02732 0.00000 90 5D 0 -0.00037 0.00015 0.00214 0.00000 0.00029 91 5D+1 0.00000 0.00000 0.00000 0.00098 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00222 0.00000 93 5D+2 -0.00003 -0.00161 -0.00326 0.00000 -0.00002 94 5D-2 0.00034 -0.00539 -0.00204 0.00000 -0.00033 51 52 53 54 55 51 4PX 0.21315 52 4PY 0.00000 0.36631 53 4PZ 0.00000 0.00000 0.37122 54 5D 0 0.00555 0.00000 0.00000 0.00045 55 5D+1 0.00000 0.00000 -0.00077 0.00000 0.00101 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.01072 0.00000 0.00000 -0.00067 0.00000 58 5D-2 0.00000 -0.00015 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00319 0.00000 0.00000 0.00006 0.00000 60 2S -0.01616 0.00000 0.00000 -0.00048 0.00000 61 2PX -0.05476 0.00000 0.00000 0.00102 0.00000 62 2PY 0.00000 0.00856 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00984 0.00000 0.00177 64 3S 0.02810 0.00000 0.00000 0.00071 0.00000 65 3PX 0.12640 0.00000 0.00000 -0.00329 0.00000 66 3PY 0.00000 -0.02256 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.02557 0.00000 -0.00486 68 4S 0.03821 0.00000 0.00000 0.00264 0.00000 69 4PX 0.08372 0.00000 0.00000 -0.00043 0.00000 70 4PY 0.00000 -0.02469 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.02633 0.00000 -0.00438 72 5D 0 0.00043 0.00000 0.00000 0.00027 0.00000 73 5D+1 0.00000 0.00000 0.00438 0.00000 0.00090 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00076 0.00000 0.00000 -0.00040 0.00000 76 5D-2 0.00000 0.00353 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00002 0.00243 0.00000 -0.00004 0.00000 78 2S -0.00133 -0.01174 0.00000 0.00013 0.00000 79 2PX -0.01056 -0.00916 0.00000 0.00069 0.00000 80 2PY 0.00886 -0.01158 0.00000 0.00005 0.00000 81 2PZ 0.00000 0.00000 0.01046 0.00000 0.00090 82 3S 0.00319 0.02557 0.00000 -0.00037 0.00000 83 3PX 0.02226 0.02095 0.00000 -0.00214 0.00000 84 3PY -0.02006 0.02816 0.00000 -0.00015 0.00000 85 3PZ 0.00000 0.00000 -0.02732 0.00000 -0.00222 86 4S 0.00798 0.02945 0.00000 0.00029 0.00000 87 4PX 0.01825 0.00374 0.00000 -0.00111 0.00000 88 4PY -0.01456 0.01825 0.00000 0.00012 0.00000 89 4PZ 0.00000 0.00000 -0.02219 0.00000 -0.00124 90 5D 0 -0.00012 0.00111 0.00000 0.00013 0.00000 91 5D+1 0.00000 0.00000 0.00034 0.00000 -0.00017 92 5D-1 0.00000 0.00000 0.00124 0.00000 -0.00004 93 5D+2 -0.00058 -0.00218 0.00000 0.00005 0.00000 94 5D-2 -0.00296 0.00031 0.00000 -0.00008 0.00000 56 57 58 59 60 56 5D-1 0.00003 57 5D+2 0.00000 0.00120 58 5D-2 0.00000 0.00000 0.00084 59 4 Cl 1S 0.00000 -0.00020 0.00000 2.16350 60 2S 0.00000 0.00118 0.00000 -0.62679 2.40667 61 2PX 0.00000 -0.00166 0.00000 0.00210 -0.00998 62 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 -0.00178 0.00000 0.09324 -0.48972 65 3PX 0.00000 0.00547 0.00000 -0.00545 0.02536 66 3PY 0.00000 0.00000 -0.00363 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 -0.00522 0.00000 0.07799 -0.30156 69 4PX 0.00000 0.00076 0.00000 -0.00090 0.01993 70 4PY 0.00000 0.00000 -0.00353 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 -0.00040 0.00000 -0.00089 0.00325 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00003 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00059 0.00000 0.00177 -0.00680 76 5D-2 0.00000 0.00000 0.00065 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00004 0.00013 -0.00010 0.00040 78 2S 0.00000 -0.00007 -0.00035 0.00040 -0.00182 79 2PX 0.00000 0.00131 -0.00069 -0.00124 0.00588 80 2PY 0.00000 0.00035 -0.00210 0.00036 -0.00197 81 2PZ 0.00039 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00003 0.00034 -0.00111 0.00434 83 3PX 0.00000 -0.00326 0.00204 0.00312 -0.01464 84 3PY 0.00000 -0.00161 0.00539 -0.00086 0.00483 85 3PZ -0.00098 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00002 -0.00033 0.00151 -0.00271 87 4PX 0.00000 -0.00218 -0.00031 0.00243 -0.01174 88 4PY 0.00000 -0.00058 0.00296 -0.00002 0.00133 89 4PZ -0.00034 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 -0.00005 -0.00008 -0.00004 0.00013 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 -0.00017 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00011 -0.00010 -0.00004 0.00007 94 5D-2 0.00000 0.00010 0.00074 -0.00013 0.00035 61 62 63 64 65 61 2PX 2.08814 62 2PY 0.00000 2.12065 63 2PZ 0.00000 0.00000 2.11772 64 3S 0.01580 0.00000 0.00000 1.12738 65 3PX -0.25408 0.00000 0.00000 -0.03176 0.78639 66 3PY 0.00000 -0.33933 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.33078 0.00000 0.00000 68 4S 0.04808 0.00000 0.00000 0.48507 -0.12524 69 4PX -0.17993 0.00000 0.00000 -0.05957 0.40204 70 4PY 0.00000 -0.25525 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.25461 0.00000 0.00000 72 5D 0 0.00496 0.00000 0.00000 -0.00599 -0.01292 73 5D+1 0.00000 0.00000 -0.00149 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00913 0.00000 0.00000 0.01287 0.02396 76 5D-2 0.00000 -0.00102 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00036 -0.00124 0.00000 -0.00111 -0.00086 78 2S -0.00197 0.00588 0.00000 0.00434 0.00483 79 2PX 0.00414 -0.00641 0.00000 -0.01184 -0.01148 80 2PY 0.00421 0.00414 0.00000 0.00289 -0.01028 81 2PZ 0.00000 0.00000 -0.00452 0.00000 0.00000 82 3S 0.00289 -0.01184 0.00000 -0.00669 -0.00800 83 3PX -0.01094 0.01758 0.00000 0.03171 0.03185 84 3PY -0.01028 -0.01148 0.00000 -0.00800 0.02355 85 3PZ 0.00000 0.00000 0.01153 0.00000 0.00000 86 4S 0.00450 -0.01901 0.00000 -0.00262 -0.01504 87 4PX -0.01158 0.00916 0.00000 0.02557 0.02816 88 4PY -0.00886 -0.01056 0.00000 -0.00319 0.02006 89 4PZ 0.00000 0.00000 0.01046 0.00000 0.00000 90 5D 0 0.00005 -0.00069 0.00000 -0.00037 -0.00015 91 5D+1 0.00000 0.00000 0.00039 0.00000 0.00000 92 5D-1 0.00000 0.00000 -0.00090 0.00000 0.00000 93 5D+2 -0.00035 0.00131 0.00000 -0.00003 0.00161 94 5D-2 0.00210 -0.00069 0.00000 -0.00034 -0.00539 66 67 68 69 70 66 3PY 1.00522 67 3PZ 0.00000 0.97995 68 4S 0.00000 0.00000 0.24347 69 4PX 0.00000 0.00000 -0.07511 0.21315 70 4PY 0.60244 0.00000 0.00000 0.00000 0.36631 71 4PZ 0.00000 0.59976 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00041 -0.00555 0.00000 73 5D+1 0.00000 0.00391 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00084 0.01072 0.00000 76 5D-2 0.00306 0.00000 0.00000 0.00000 0.00015 77 5 Cl 1S 0.00312 0.00000 0.00151 -0.00002 0.00243 78 2S -0.01464 0.00000 -0.00271 0.00133 -0.01174 79 2PX 0.01758 0.00000 -0.01901 -0.01056 0.00916 80 2PY -0.01094 0.00000 0.00450 -0.00886 -0.01158 81 2PZ 0.00000 0.01153 0.00000 0.00000 0.00000 82 3S 0.03171 0.00000 -0.00262 -0.00319 0.02557 83 3PX -0.04989 0.00000 0.04569 0.02226 -0.02095 84 3PY 0.03185 0.00000 -0.01504 0.02006 0.02816 85 3PZ 0.00000 -0.02931 0.00000 0.00000 0.00000 86 4S 0.04569 0.00000 0.00538 -0.00798 0.02945 87 4PX -0.02095 0.00000 0.02945 0.01825 -0.00374 88 4PY 0.02226 0.00000 -0.00798 0.01456 0.01825 89 4PZ 0.00000 -0.02732 0.00000 0.00000 0.00000 90 5D 0 0.00214 0.00000 0.00029 0.00012 0.00111 91 5D+1 0.00000 -0.00098 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00222 0.00000 0.00000 0.00000 93 5D+2 -0.00326 0.00000 -0.00002 0.00058 -0.00218 94 5D-2 0.00204 0.00000 0.00033 -0.00296 -0.00031 71 72 73 74 75 71 4PZ 0.37122 72 5D 0 0.00000 0.00045 73 5D+1 0.00077 0.00000 0.00101 74 5D-1 0.00000 0.00000 0.00000 0.00003 75 5D+2 0.00000 -0.00067 0.00000 0.00000 0.00120 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 -0.00004 0.00000 0.00000 0.00004 78 2S 0.00000 0.00013 0.00000 0.00000 -0.00007 79 2PX 0.00000 -0.00069 0.00000 0.00000 -0.00131 80 2PY 0.00000 0.00005 0.00000 0.00000 0.00035 81 2PZ 0.01046 0.00000 -0.00090 0.00039 0.00000 82 3S 0.00000 -0.00037 0.00000 0.00000 0.00003 83 3PX 0.00000 0.00214 0.00000 0.00000 0.00326 84 3PY 0.00000 -0.00015 0.00000 0.00000 -0.00161 85 3PZ -0.02732 0.00000 0.00222 -0.00098 0.00000 86 4S 0.00000 0.00029 0.00000 0.00000 0.00002 87 4PX 0.00000 0.00111 0.00000 0.00000 0.00218 88 4PY 0.00000 0.00012 0.00000 0.00000 -0.00058 89 4PZ -0.02219 0.00000 0.00124 -0.00034 0.00000 90 5D 0 0.00000 0.00013 0.00000 0.00000 -0.00005 91 5D+1 -0.00034 0.00000 -0.00017 0.00000 0.00000 92 5D-1 0.00124 0.00000 0.00004 -0.00017 0.00000 93 5D+2 0.00000 0.00005 0.00000 0.00000 0.00011 94 5D-2 0.00000 0.00008 0.00000 0.00000 -0.00010 76 77 78 79 80 76 5D-2 0.00084 77 5 Cl 1S -0.00013 2.16350 78 2S 0.00035 -0.62679 2.40667 79 2PX -0.00069 0.00000 0.00000 2.12065 80 2PY 0.00210 0.00210 -0.00998 0.00000 2.08814 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00034 0.09324 -0.48972 0.00000 0.01580 83 3PX 0.00204 0.00000 0.00000 -0.33933 0.00000 84 3PY -0.00539 -0.00545 0.02536 0.00000 -0.25408 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00033 0.07799 -0.30156 0.00000 0.04808 87 4PX -0.00031 0.00000 0.00000 -0.25525 0.00000 88 4PY -0.00296 -0.00090 0.01993 0.00000 -0.17993 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00008 -0.00089 0.00325 0.00000 0.00496 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00010 -0.00177 0.00680 0.00000 0.00913 94 5D-2 0.00074 0.00000 0.00000 -0.00102 0.00000 81 82 83 84 85 81 2PZ 2.11772 82 3S 0.00000 1.12738 83 3PX 0.00000 0.00000 1.00522 84 3PY 0.00000 -0.03176 0.00000 0.78639 85 3PZ -0.33078 0.00000 0.00000 0.00000 0.97995 86 4S 0.00000 0.48507 0.00000 -0.12524 0.00000 87 4PX 0.00000 0.00000 0.60244 0.00000 0.00000 88 4PY 0.00000 -0.05957 0.00000 0.40204 0.00000 89 4PZ -0.25461 0.00000 0.00000 0.00000 0.59976 90 5D 0 0.00000 -0.00599 0.00000 -0.01292 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 -0.00149 0.00000 0.00000 0.00000 0.00391 93 5D+2 0.00000 -0.01287 0.00000 -0.02396 0.00000 94 5D-2 0.00000 0.00000 0.00306 0.00000 0.00000 86 87 88 89 90 86 4S 0.24347 87 4PX 0.00000 0.36631 88 4PY -0.07511 0.00000 0.21315 89 4PZ 0.00000 0.00000 0.00000 0.37122 90 5D 0 0.00041 0.00000 -0.00555 0.00000 0.00045 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00077 0.00000 93 5D+2 -0.00084 0.00000 -0.01072 0.00000 0.00067 94 5D-2 0.00000 0.00015 0.00000 0.00000 0.00000 91 92 93 94 91 5D+1 0.00003 92 5D-1 0.00000 0.00101 93 5D+2 0.00000 0.00000 0.00120 94 5D-2 0.00000 0.00000 0.00000 0.00084 Full Mulliken population analysis: 1 2 3 4 5 1 1 Pt 1S 0.07788 2 2S -0.04269 2.18218 3 3S 0.10776 -0.10048 0.28632 4 4PX 0.00000 0.00000 0.00000 2.03328 5 4PY 0.00000 0.00000 0.00000 0.00000 2.03328 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00854 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00854 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00135 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00135 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 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 24 2S -0.00003 0.00000 0.00035 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY -0.00015 0.00000 -0.00056 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00090 -0.00015 0.00477 0.00000 -0.00050 29 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 30 3PY 0.00912 -0.00136 0.01904 0.00000 -0.00281 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.00374 0.00305 -0.01362 0.00000 -0.00054 33 4PX 0.00000 0.00000 0.00000 -0.00028 0.00000 34 4PY 0.01744 -0.00796 0.03292 0.00000 -0.00919 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00004 0.00000 0.00001 0.00000 0.00001 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00015 -0.00001 0.00009 0.00000 0.00003 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 42 2S -0.00003 0.00000 0.00035 0.00000 0.00000 43 2PX -0.00015 0.00000 -0.00056 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00090 -0.00015 0.00477 -0.00050 0.00000 47 3PX 0.00912 -0.00136 0.01904 -0.00281 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.00374 0.00305 -0.01362 -0.00054 0.00000 51 4PX 0.01744 -0.00796 0.03292 -0.00919 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 -0.00028 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00004 0.00000 0.00001 0.00001 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00015 -0.00001 0.00009 0.00003 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 60 2S -0.00003 0.00000 0.00035 0.00000 0.00000 61 2PX -0.00015 0.00000 -0.00056 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00090 -0.00015 0.00477 -0.00050 0.00000 65 3PX 0.00912 -0.00136 0.01904 -0.00281 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.00374 0.00305 -0.01362 -0.00054 0.00000 69 4PX 0.01744 -0.00796 0.03292 -0.00919 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 -0.00028 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00004 0.00000 0.00001 0.00001 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00015 -0.00001 0.00009 0.00003 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 78 2S -0.00003 0.00000 0.00035 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY -0.00015 0.00000 -0.00056 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00090 -0.00015 0.00477 0.00000 -0.00050 83 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 84 3PY 0.00912 -0.00136 0.01904 0.00000 -0.00281 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00374 0.00305 -0.01362 0.00000 -0.00054 87 4PX 0.00000 0.00000 0.00000 -0.00028 0.00000 88 4PY 0.01744 -0.00796 0.03292 0.00000 -0.00919 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00004 0.00000 0.00001 0.00000 0.00001 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00015 -0.00001 0.00009 0.00000 0.00003 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 1.99705 7 5PX 0.00000 0.05109 8 5PY 0.00000 0.00000 0.05109 9 5PZ 0.00316 0.00000 0.00000 0.00819 10 6PX 0.00000 -0.01427 0.00000 0.00000 0.02739 11 6PY 0.00000 0.00000 -0.01427 0.00000 0.00000 12 6PZ -0.00105 0.00000 0.00000 0.00676 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 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00073 0.00000 0.00000 25 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00017 26 2PY 0.00000 0.00000 -0.00101 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 28 3S 0.00000 0.00000 0.01393 0.00000 0.00000 29 3PX 0.00000 0.00186 0.00000 0.00000 0.00663 30 3PY 0.00000 0.00000 0.03117 0.00000 0.00000 31 3PZ -0.00009 0.00000 0.00000 0.00375 0.00000 32 4S 0.00000 0.00000 0.00489 0.00000 0.00000 33 4PX 0.00000 0.00253 0.00000 0.00000 0.01461 34 4PY 0.00000 0.00000 0.03251 0.00000 0.00000 35 4PZ -0.00074 0.00000 0.00000 0.00700 0.00000 36 5D 0 0.00000 0.00000 0.00005 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00003 0.00000 39 5D+2 0.00000 0.00000 0.00013 0.00000 0.00000 40 5D-2 0.00000 0.00010 0.00000 0.00000 -0.00001 41 3 Cl 1S 0.00000 -0.00001 0.00000 0.00000 -0.00003 42 2S 0.00000 -0.00073 0.00000 0.00000 0.00060 43 2PX 0.00000 -0.00101 0.00000 0.00000 0.00004 44 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 46 3S 0.00000 0.01393 0.00000 0.00000 -0.00227 47 3PX 0.00000 0.03117 0.00000 0.00000 -0.00099 48 3PY 0.00000 0.00000 0.00186 0.00000 0.00000 49 3PZ -0.00009 0.00000 0.00000 0.00375 0.00000 50 4S 0.00000 0.00489 0.00000 0.00000 -0.00246 51 4PX 0.00000 0.03251 0.00000 0.00000 -0.00015 52 4PY 0.00000 0.00000 0.00253 0.00000 0.00000 53 4PZ -0.00074 0.00000 0.00000 0.00700 0.00000 54 5D 0 0.00000 0.00005 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00003 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00013 0.00000 0.00000 0.00001 58 5D-2 0.00000 0.00000 0.00010 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.00001 0.00000 0.00000 -0.00003 60 2S 0.00000 -0.00073 0.00000 0.00000 0.00060 61 2PX 0.00000 -0.00101 0.00000 0.00000 0.00004 62 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 64 3S 0.00000 0.01393 0.00000 0.00000 -0.00227 65 3PX 0.00000 0.03117 0.00000 0.00000 -0.00099 66 3PY 0.00000 0.00000 0.00186 0.00000 0.00000 67 3PZ -0.00009 0.00000 0.00000 0.00375 0.00000 68 4S 0.00000 0.00489 0.00000 0.00000 -0.00246 69 4PX 0.00000 0.03251 0.00000 0.00000 -0.00015 70 4PY 0.00000 0.00000 0.00253 0.00000 0.00000 71 4PZ -0.00074 0.00000 0.00000 0.00700 0.00000 72 5D 0 0.00000 0.00005 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00003 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00013 0.00000 0.00000 0.00001 76 5D-2 0.00000 0.00000 0.00010 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2S 0.00000 0.00000 -0.00073 0.00000 0.00000 79 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00017 80 2PY 0.00000 0.00000 -0.00101 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 82 3S 0.00000 0.00000 0.01393 0.00000 0.00000 83 3PX 0.00000 0.00186 0.00000 0.00000 0.00663 84 3PY 0.00000 0.00000 0.03117 0.00000 0.00000 85 3PZ -0.00009 0.00000 0.00000 0.00375 0.00000 86 4S 0.00000 0.00000 0.00489 0.00000 0.00000 87 4PX 0.00000 0.00253 0.00000 0.00000 0.01461 88 4PY 0.00000 0.00000 0.03251 0.00000 0.00000 89 4PZ -0.00074 0.00000 0.00000 0.00700 0.00000 90 5D 0 0.00000 0.00000 0.00005 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00003 0.00000 93 5D+2 0.00000 0.00000 0.00013 0.00000 0.00000 94 5D-2 0.00000 0.00010 0.00000 0.00000 -0.00001 11 12 13 14 15 11 6PY 0.02739 12 6PZ 0.00000 0.01364 13 7D 0 0.00000 0.00000 1.44929 14 7D+1 0.00000 0.00000 0.00000 1.60579 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.60579 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 0.16170 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17065 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17065 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 Cl 1S -0.00003 0.00000 0.00000 0.00000 0.00000 24 2S 0.00060 0.00000 0.00000 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00004 0.00000 -0.00003 0.00000 0.00000 27 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00001 28 3S -0.00227 0.00000 0.00039 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY -0.00099 0.00000 0.00245 0.00000 0.00000 31 3PZ 0.00000 0.00448 0.00000 0.00000 -0.00159 32 4S -0.00246 0.00000 -0.00152 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY -0.00015 0.00000 -0.00070 0.00000 0.00000 35 4PZ 0.00000 0.00938 0.00000 0.00000 -0.00898 36 5D 0 0.00000 0.00000 0.00021 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 38 5D-1 0.00000 0.00001 0.00000 0.00000 0.00067 39 5D+2 0.00001 0.00000 0.00030 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 44 2PY -0.00017 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 -0.00012 0.00000 0.00001 0.00000 46 3S 0.00000 0.00000 0.00039 0.00000 0.00000 47 3PX 0.00000 0.00000 0.00245 0.00000 0.00000 48 3PY 0.00663 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00448 0.00000 -0.00159 0.00000 50 4S 0.00000 0.00000 -0.00152 0.00000 0.00000 51 4PX 0.00000 0.00000 -0.00070 0.00000 0.00000 52 4PY 0.01461 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00938 0.00000 -0.00898 0.00000 54 5D 0 0.00000 0.00000 0.00021 0.00000 0.00000 55 5D+1 0.00000 0.00001 0.00000 0.00067 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00001 57 5D+2 0.00000 0.00000 0.00030 0.00000 0.00000 58 5D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 62 2PY -0.00017 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 -0.00012 0.00000 0.00001 0.00000 64 3S 0.00000 0.00000 0.00039 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00245 0.00000 0.00000 66 3PY 0.00663 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00448 0.00000 -0.00159 0.00000 68 4S 0.00000 0.00000 -0.00152 0.00000 0.00000 69 4PX 0.00000 0.00000 -0.00070 0.00000 0.00000 70 4PY 0.01461 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00938 0.00000 -0.00898 0.00000 72 5D 0 0.00000 0.00000 0.00021 0.00000 0.00000 73 5D+1 0.00000 0.00001 0.00000 0.00067 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00001 75 5D+2 0.00000 0.00000 0.00030 0.00000 0.00000 76 5D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00003 0.00000 0.00000 0.00000 0.00000 78 2S 0.00060 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00004 0.00000 -0.00003 0.00000 0.00000 81 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00001 82 3S -0.00227 0.00000 0.00039 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00099 0.00000 0.00245 0.00000 0.00000 85 3PZ 0.00000 0.00448 0.00000 0.00000 -0.00159 86 4S -0.00246 0.00000 -0.00152 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY -0.00015 0.00000 -0.00070 0.00000 0.00000 89 4PZ 0.00000 0.00938 0.00000 0.00000 -0.00898 90 5D 0 0.00000 0.00000 0.00021 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 92 5D-1 0.00000 0.00001 0.00000 0.00000 0.00067 93 5D+2 0.00001 0.00000 0.00030 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7D+2 0.58007 17 7D-2 0.00000 1.63389 18 8D 0 0.00000 0.00000 0.10669 19 8D+1 0.00000 0.00000 0.00000 0.10558 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10558 21 8D+2 0.07428 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17887 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 24 2S -0.00001 0.00000 -0.00006 0.00000 0.00000 25 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 26 2PY -0.00020 0.00000 -0.00018 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00013 28 3S 0.00092 0.00000 0.00297 0.00000 0.00000 29 3PX 0.00000 -0.00128 0.00000 0.00000 0.00000 30 3PY 0.01711 0.00000 0.00332 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00346 32 4S -0.00421 0.00000 -0.00203 0.00000 0.00000 33 4PX 0.00000 -0.00892 0.00000 0.00000 0.00000 34 4PY 0.01097 0.00000 -0.00002 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01137 36 5D 0 0.00017 0.00000 0.00017 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00005 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00109 39 5D+2 0.00063 0.00000 0.00007 0.00000 0.00000 40 5D-2 0.00000 0.00059 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 42 2S -0.00001 0.00000 -0.00006 0.00000 0.00000 43 2PX -0.00020 0.00000 -0.00018 0.00000 0.00000 44 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 46 3S 0.00092 0.00000 0.00297 0.00000 0.00000 47 3PX 0.01711 0.00000 0.00332 0.00000 0.00000 48 3PY 0.00000 -0.00128 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 50 4S -0.00421 0.00000 -0.00203 0.00000 0.00000 51 4PX 0.01097 0.00000 -0.00002 0.00000 0.00000 52 4PY 0.00000 -0.00892 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 -0.01137 0.00000 54 5D 0 0.00017 0.00000 0.00017 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00109 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00005 57 5D+2 0.00063 0.00000 0.00007 0.00000 0.00000 58 5D-2 0.00000 0.00059 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 60 2S -0.00001 0.00000 -0.00006 0.00000 0.00000 61 2PX -0.00020 0.00000 -0.00018 0.00000 0.00000 62 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 64 3S 0.00092 0.00000 0.00297 0.00000 0.00000 65 3PX 0.01711 0.00000 0.00332 0.00000 0.00000 66 3PY 0.00000 -0.00128 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 68 4S -0.00421 0.00000 -0.00203 0.00000 0.00000 69 4PX 0.01097 0.00000 -0.00002 0.00000 0.00000 70 4PY 0.00000 -0.00892 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 -0.01137 0.00000 72 5D 0 0.00017 0.00000 0.00017 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00109 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00005 75 5D+2 0.00063 0.00000 0.00007 0.00000 0.00000 76 5D-2 0.00000 0.00059 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2S -0.00001 0.00000 -0.00006 0.00000 0.00000 79 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 80 2PY -0.00020 0.00000 -0.00018 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00013 82 3S 0.00092 0.00000 0.00297 0.00000 0.00000 83 3PX 0.00000 -0.00128 0.00000 0.00000 0.00000 84 3PY 0.01711 0.00000 0.00332 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00346 86 4S -0.00421 0.00000 -0.00203 0.00000 0.00000 87 4PX 0.00000 -0.00892 0.00000 0.00000 0.00000 88 4PY 0.01097 0.00000 -0.00002 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01137 90 5D 0 0.00017 0.00000 0.00017 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00005 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00109 93 5D+2 0.00063 0.00000 0.00007 0.00000 0.00000 94 5D-2 0.00000 0.00059 0.00000 0.00000 0.00000 21 22 23 24 25 21 8D+2 0.05701 22 8D-2 0.00000 0.11395 23 2 Cl 1S 0.00001 0.00000 2.16350 24 2S -0.00082 0.00000 -0.16748 2.40667 25 2PX 0.00000 0.00011 0.00000 0.00000 2.12065 26 2PY -0.00101 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00914 0.00000 0.00104 -0.16446 0.00000 29 3PX 0.00000 -0.00343 0.00000 0.00000 -0.11043 30 3PY 0.01808 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.00404 0.00000 0.00266 -0.07709 0.00000 33 4PX 0.00000 -0.01269 0.00000 0.00000 -0.01822 34 4PY 0.00624 0.00000 0.00000 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00004 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00031 0.00000 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00098 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000 42 2S -0.00082 0.00000 0.00000 0.00000 0.00000 43 2PX -0.00101 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00914 0.00000 0.00000 0.00000 0.00000 47 3PX 0.01808 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 -0.00343 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.00404 0.00000 0.00000 0.00000 0.00001 51 4PX 0.00624 0.00000 0.00000 0.00000 0.00001 52 4PY 0.00000 -0.01269 0.00000 0.00003 0.00001 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00004 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00031 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00098 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000 60 2S -0.00082 0.00000 0.00000 0.00000 0.00000 61 2PX -0.00101 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00914 0.00000 0.00000 0.00000 0.00000 65 3PX 0.01808 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 -0.00343 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.00404 0.00000 0.00000 0.00000 0.00001 69 4PX 0.00624 0.00000 0.00000 0.00000 0.00001 70 4PY 0.00000 -0.01269 0.00000 0.00003 0.00001 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00004 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00031 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00098 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000 78 2S -0.00082 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 80 2PY -0.00101 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00914 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 -0.00343 0.00000 0.00000 0.00000 84 3PY 0.01808 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00404 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 -0.01269 0.00000 0.00000 0.00000 88 4PY 0.00624 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00004 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00031 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00098 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PY 2.08814 27 2PZ 0.00000 2.11772 28 3S 0.00000 0.00000 1.12738 29 3PX 0.00000 0.00000 0.00000 1.00522 30 3PY -0.08269 0.00000 0.00000 0.00000 0.78639 31 3PZ 0.00000 -0.10765 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.40061 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.37612 0.00000 34 4PY -0.01285 0.00000 0.00000 0.00000 0.25100 35 4PZ 0.00000 -0.01818 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 47 3PX 0.00000 0.00000 0.00000 -0.00002 0.00002 48 3PY 0.00000 0.00000 -0.00001 -0.00004 -0.00002 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 -0.00003 -0.00051 -0.00017 51 4PX -0.00001 0.00000 -0.00008 -0.00051 0.00059 52 4PY 0.00001 0.00000 -0.00065 -0.00062 -0.00065 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 65 3PX 0.00000 0.00000 0.00000 -0.00002 0.00002 66 3PY 0.00000 0.00000 -0.00001 -0.00004 -0.00002 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 -0.00003 -0.00051 -0.00017 69 4PX -0.00001 0.00000 -0.00008 -0.00051 0.00059 70 4PY 0.00001 0.00000 -0.00065 -0.00062 -0.00065 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 -0.00002 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 -0.00002 0.00000 -0.00015 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.97995 32 4S 0.00000 0.24347 33 4PX 0.00000 0.00000 0.36631 34 4PY 0.00000 0.00000 0.00000 0.21315 35 4PZ 0.37445 0.00000 0.00000 0.00000 0.37122 36 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00003 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00001 -0.00001 0.00000 44 2PY 0.00000 0.00001 0.00001 0.00001 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 -0.00003 -0.00065 -0.00008 0.00000 47 3PX 0.00000 -0.00017 -0.00065 0.00059 0.00000 48 3PY 0.00000 -0.00051 -0.00062 -0.00051 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 50 4S 0.00000 0.00027 -0.00256 -0.00069 0.00000 51 4PX 0.00000 -0.00069 -0.00182 0.00219 0.00000 52 4PY 0.00000 -0.00256 -0.00056 -0.00182 0.00000 53 4PZ -0.00018 0.00000 0.00000 0.00000 -0.00111 54 5D 0 0.00000 0.00000 0.00001 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00001 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00005 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00003 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00001 -0.00001 0.00000 62 2PY 0.00000 0.00001 0.00001 0.00001 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 -0.00003 -0.00065 -0.00008 0.00000 65 3PX 0.00000 -0.00017 -0.00065 0.00059 0.00000 66 3PY 0.00000 -0.00051 -0.00062 -0.00051 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 68 4S 0.00000 0.00027 -0.00256 -0.00069 0.00000 69 4PX 0.00000 -0.00069 -0.00182 0.00219 0.00000 70 4PY 0.00000 -0.00256 -0.00056 -0.00182 0.00000 71 4PZ -0.00018 0.00000 0.00000 0.00000 -0.00111 72 5D 0 0.00000 0.00000 0.00001 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00001 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00005 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00002 0.00000 -0.00015 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00003 0.00000 -0.00033 0.00000 87 4PX 0.00000 0.00000 -0.00006 0.00000 0.00000 88 4PY 0.00000 -0.00033 0.00000 -0.00231 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5D 0 0.00045 37 5D+1 0.00000 0.00003 38 5D-1 0.00000 0.00000 0.00101 39 5D+2 0.00000 0.00000 0.00000 0.00120 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00084 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 52 4PY 0.00001 0.00000 0.00000 0.00001 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 0.00000 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 70 4PY 0.00001 0.00000 0.00000 0.00001 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3 Cl 1S 2.16350 42 2S -0.16748 2.40667 43 2PX 0.00000 0.00000 2.08814 44 2PY 0.00000 0.00000 0.00000 2.12065 45 2PZ 0.00000 0.00000 0.00000 0.00000 2.11772 46 3S 0.00104 -0.16446 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 -0.08269 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 -0.11043 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10765 50 4S 0.00266 -0.07709 0.00000 0.00000 0.00000 51 4PX 0.00000 0.00000 -0.01285 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 -0.01822 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01818 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 0.00000 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00001 0.00000 87 4PX 0.00000 0.00003 0.00001 0.00001 0.00000 88 4PY 0.00000 0.00000 -0.00001 0.00001 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 3S 1.12738 47 3PX 0.00000 0.78639 48 3PY 0.00000 0.00000 1.00522 49 3PZ 0.00000 0.00000 0.00000 0.97995 50 4S 0.40061 0.00000 0.00000 0.00000 0.24347 51 4PX 0.00000 0.25100 0.00000 0.00000 0.00000 52 4PY 0.00000 0.00000 0.37612 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.37445 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 -0.00002 0.00000 0.00000 0.00003 69 4PX -0.00002 -0.00015 0.00000 0.00000 -0.00033 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 -0.00001 0.00000 -0.00003 83 3PX -0.00001 -0.00002 -0.00004 0.00000 -0.00051 84 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00017 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00003 -0.00017 -0.00051 0.00000 0.00027 87 4PX -0.00065 -0.00065 -0.00062 0.00000 -0.00256 88 4PY -0.00008 0.00059 -0.00051 0.00000 -0.00069 89 4PZ 0.00000 0.00000 0.00000 -0.00018 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PX 0.21315 52 4PY 0.00000 0.36631 53 4PZ 0.00000 0.00000 0.37122 54 5D 0 0.00000 0.00000 0.00000 0.00045 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00101 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S -0.00002 0.00000 0.00000 0.00000 0.00000 65 3PX -0.00015 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.00033 0.00000 0.00000 0.00000 0.00000 69 4PX -0.00231 0.00000 0.00000 0.00000 0.00000 70 4PY 0.00000 -0.00006 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00003 0.00000 0.00000 0.00000 79 2PX 0.00001 0.00001 0.00000 0.00000 0.00000 80 2PY -0.00001 0.00001 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00008 -0.00065 0.00000 0.00000 0.00000 83 3PX -0.00051 -0.00062 0.00000 0.00000 0.00000 84 3PY 0.00059 -0.00065 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 -0.00018 0.00000 0.00000 86 4S -0.00069 -0.00256 0.00000 0.00000 0.00000 87 4PX -0.00182 -0.00056 0.00000 0.00001 0.00000 88 4PY 0.00219 -0.00182 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 -0.00111 0.00000 0.00000 90 5D 0 0.00000 0.00001 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00001 0.00000 0.00000 0.00000 94 5D-2 0.00005 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5D-1 0.00003 57 5D+2 0.00000 0.00120 58 5D-2 0.00000 0.00000 0.00084 59 4 Cl 1S 0.00000 0.00000 0.00000 2.16350 60 2S 0.00000 0.00000 0.00000 -0.16748 2.40667 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00104 -0.16446 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00266 -0.07709 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00001 0.00000 0.00000 0.00003 88 4PY 0.00000 0.00000 0.00005 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PX 2.08814 62 2PY 0.00000 2.12065 63 2PZ 0.00000 0.00000 2.11772 64 3S 0.00000 0.00000 0.00000 1.12738 65 3PX -0.08269 0.00000 0.00000 0.00000 0.78639 66 3PY 0.00000 -0.11043 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.10765 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.40061 0.00000 69 4PX -0.01285 0.00000 0.00000 0.00000 0.25100 70 4PY 0.00000 -0.01822 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.01818 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00002 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00001 0.00000 -0.00003 -0.00017 87 4PX 0.00001 0.00001 0.00000 -0.00065 -0.00065 88 4PY -0.00001 0.00001 0.00000 -0.00008 0.00059 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PY 1.00522 67 3PZ 0.00000 0.97995 68 4S 0.00000 0.00000 0.24347 69 4PX 0.00000 0.00000 0.00000 0.21315 70 4PY 0.37612 0.00000 0.00000 0.00000 0.36631 71 4PZ 0.00000 0.37445 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00003 79 2PX 0.00000 0.00000 0.00001 0.00001 0.00001 80 2PY 0.00000 0.00000 0.00000 -0.00001 0.00001 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00001 0.00000 -0.00003 -0.00008 -0.00065 83 3PX -0.00004 0.00000 -0.00051 -0.00051 -0.00062 84 3PY -0.00002 0.00000 -0.00017 0.00059 -0.00065 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00051 0.00000 0.00027 -0.00069 -0.00256 87 4PX -0.00062 0.00000 -0.00256 -0.00182 -0.00056 88 4PY -0.00051 0.00000 -0.00069 0.00219 -0.00182 89 4PZ 0.00000 -0.00018 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00001 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00001 94 5D-2 0.00000 0.00000 0.00000 0.00005 0.00000 71 72 73 74 75 71 4PZ 0.37122 72 5D 0 0.00000 0.00045 73 5D+1 0.00000 0.00000 0.00101 74 5D-1 0.00000 0.00000 0.00000 0.00003 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00120 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00018 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00001 0.00000 0.00000 0.00001 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ -0.00111 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5D-2 0.00084 77 5 Cl 1S 0.00000 2.16350 78 2S 0.00000 -0.16748 2.40667 79 2PX 0.00000 0.00000 0.00000 2.12065 80 2PY 0.00000 0.00000 0.00000 0.00000 2.08814 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00104 -0.16446 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 -0.11043 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 -0.08269 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00266 -0.07709 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 -0.01822 0.00000 88 4PY 0.00005 0.00000 0.00000 0.00000 -0.01285 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 2.11772 82 3S 0.00000 1.12738 83 3PX 0.00000 0.00000 1.00522 84 3PY 0.00000 0.00000 0.00000 0.78639 85 3PZ -0.10765 0.00000 0.00000 0.00000 0.97995 86 4S 0.00000 0.40061 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.37612 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.25100 0.00000 89 4PZ -0.01818 0.00000 0.00000 0.00000 0.37445 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4S 0.24347 87 4PX 0.00000 0.36631 88 4PY 0.00000 0.00000 0.21315 89 4PZ 0.00000 0.00000 0.00000 0.37122 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00045 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 5D+1 0.00003 92 5D-1 0.00000 0.00101 93 5D+2 0.00000 0.00000 0.00120 94 5D-2 0.00000 0.00000 0.00000 0.00084 Gross orbital populations: 1 1 1 Pt 1S 0.23789 2 2S 2.01327 3 3S 0.46545 4 4PX 1.99945 5 4PY 1.99945 6 4PZ 1.99584 7 5PX 0.19901 8 5PY 0.19901 9 5PZ 0.06080 10 6PX 0.04613 11 6PY 0.04613 12 6PZ 0.07434 13 7D 0 1.61534 14 7D+1 1.75667 15 7D-1 1.75667 16 7D+2 0.75589 17 7D-2 1.77433 18 8D 0 0.28533 19 8D+1 0.24911 20 8D-1 0.24911 21 8D+2 0.24311 22 8D-2 0.23274 23 2 Cl 1S 1.99966 24 2S 1.99700 25 2PX 1.99194 26 2PY 1.98952 27 2PZ 1.99182 28 3S 1.39312 29 3PX 1.27122 30 3PY 1.04921 31 3PZ 1.24947 32 4S 0.53773 33 4PX 0.70583 34 4PY 0.52998 35 4PZ 0.72015 36 5D 0 0.00116 37 5D+1 0.00010 38 5D-1 0.00282 39 5D+2 0.00292 40 5D-2 0.00258 41 3 Cl 1S 1.99966 42 2S 1.99700 43 2PX 1.98952 44 2PY 1.99194 45 2PZ 1.99182 46 3S 1.39312 47 3PX 1.04921 48 3PY 1.27122 49 3PZ 1.24947 50 4S 0.53773 51 4PX 0.52998 52 4PY 0.70583 53 4PZ 0.72015 54 5D 0 0.00116 55 5D+1 0.00282 56 5D-1 0.00010 57 5D+2 0.00292 58 5D-2 0.00258 59 4 Cl 1S 1.99966 60 2S 1.99700 61 2PX 1.98952 62 2PY 1.99194 63 2PZ 1.99182 64 3S 1.39312 65 3PX 1.04921 66 3PY 1.27122 67 3PZ 1.24947 68 4S 0.53773 69 4PX 0.52998 70 4PY 0.70583 71 4PZ 0.72015 72 5D 0 0.00116 73 5D+1 0.00282 74 5D-1 0.00010 75 5D+2 0.00292 76 5D-2 0.00258 77 5 Cl 1S 1.99966 78 2S 1.99700 79 2PX 1.99194 80 2PY 1.98952 81 2PZ 1.99182 82 3S 1.39312 83 3PX 1.27122 84 3PY 1.04921 85 3PZ 1.24947 86 4S 0.53773 87 4PX 0.70583 88 4PY 0.52998 89 4PZ 0.72015 90 5D 0 0.00116 91 5D+1 0.00010 92 5D-1 0.00282 93 5D+2 0.00292 94 5D-2 0.00258 Condensed to atoms (all electrons): 1 2 3 4 5 1 Pt 17.525772 0.182329 0.182329 0.182329 0.182329 2 Cl 0.182329 17.286963 -0.014798 -0.014798 -0.003468 3 Cl 0.182329 -0.014798 17.286963 -0.003468 -0.014798 4 Cl 0.182329 -0.014798 -0.003468 17.286963 -0.014798 5 Cl 0.182329 -0.003468 -0.014798 -0.014798 17.286963 Mulliken charges: 1 1 Pt -0.255089 2 Cl -0.436228 3 Cl -0.436228 4 Cl -0.436228 5 Cl -0.436228 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pt -0.255089 2 Cl -0.436228 3 Cl -0.436228 4 Cl -0.436228 5 Cl -0.436228 Electronic spatial extent (au): = 1654.4490 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.9535 YY= -111.9535 ZZ= -83.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5232 YY= -9.5232 ZZ= 19.0465 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.0964 YYYY= -1266.0964 ZZZZ= -114.9114 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -375.6938 XXZZ= -207.1140 YYZZ= -207.1140 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.088973779389D+02 E-N=-5.673157729428D+03 KE= 1.875199084563D+03 Symmetry AG KE= 7.448917866418D+02 Symmetry B1G KE= 9.589197348493D+01 Symmetry B2G KE= 5.013812360072D+01 Symmetry B3G KE= 5.013812360072D+01 Symmetry AU KE= 9.874194683388D-35 Symmetry B1U KE= 9.538154219043D+01 Symmetry B2U KE= 4.193787675221D+02 Symmetry B3U KE= 4.193787675221D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (EU)--O -101.175842 137.061737 2 (EU)--O -101.175842 137.061737 3 (A1G)--O -101.175832 137.063076 4 (B1G)--O -101.175827 137.063842 5 (EU)--O -9.105049 21.710207 6 (EU)--O -9.105049 21.710207 7 (A1G)--O -9.105008 21.715090 8 (B1G)--O -9.105007 21.715695 9 (B1G)--O -6.865916 20.535897 10 (EU)--O -6.865889 20.539907 11 (EU)--O -6.865889 20.539907 12 (A1G)--O -6.865880 20.542700 13 (A2U)--O -6.860226 20.550089 14 (B2U)--O -6.860224 20.550478 15 (EG)--O -6.860214 20.551803 16 (EG)--O -6.860214 20.551803 17 (A2G)--O -6.859759 20.546803 18 (EU)--O -6.859745 20.549740 19 (EU)--O -6.859745 20.549740 20 (B2G)--O -6.859715 20.555247 21 (A1G)--O -3.620243 1.662369 22 (EU)--O -1.848076 2.316650 23 (EU)--O -1.848076 2.316650 24 (A2U)--O -1.804078 2.316269 25 (A1G)--O -0.462686 2.958113 26 (B1G)--O -0.448691 3.131162 27 (EU)--O -0.448009 3.120153 28 (EU)--O -0.448009 3.120153 29 (A1G)--O -0.079834 1.900241 30 (B1G)--O -0.071746 2.184582 31 (B2G)--O -0.049073 1.921061 32 (EU)--O -0.013200 2.102340 33 (EU)--O -0.013200 2.102340 34 (EG)--O -0.011400 2.030956 35 (EG)--O -0.011400 2.030956 36 (A2U)--O 0.005749 2.004839 37 (B2U)--O 0.025728 2.269096 38 (EU)--O 0.028700 2.288650 39 (EU)--O 0.028700 2.288650 40 (A2G)--O 0.046322 2.454714 41 (B2G)--O 0.064989 2.468162 42 (A1G)--O 0.068373 1.973127 43 (EG)--O 0.077483 2.486303 44 (EG)--O 0.077483 2.486303 45 (B1G)--V 0.212299 2.848795 46 (A2U)--V 0.283884 0.333046 47 (EU)--V 0.298750 0.359469 48 (EU)--V 0.298750 0.359469 49 (A1G)--V 0.321818 1.867071 50 (A2U)--V 0.409544 0.621470 51 (EU)--V 0.541433 1.263787 52 (EU)--V 0.541433 1.263787 53 (B1G)--V 0.651858 2.306402 54 (A1G)--V 0.657522 2.370804 55 (EG)--V 0.697881 1.676102 56 (EG)--V 0.697881 1.676102 57 (B2G)--V 0.704616 1.532664 58 (B2G)--V 0.726110 2.862424 59 (EU)--V 0.765343 2.953626 60 (EU)--V 0.765343 2.953626 61 (EG)--V 0.796045 2.614191 62 (EG)--V 0.796045 2.614191 63 (A1G)--V 0.820738 2.163829 64 (B2U)--V 0.821348 2.899352 65 (A2U)--V 0.826574 2.855194 66 (EU)--V 0.844105 2.812086 67 (EU)--V 0.844105 2.812086 68 (B1G)--V 0.852197 2.340421 69 (A1G)--V 0.861361 2.593688 70 (A2G)--V 0.900765 2.899307 71 (EU)--V 1.002928 2.885053 72 (EU)--V 1.002928 2.885053 73 (B1G)--V 1.115432 3.137877 74 (B2U)--V 1.206045 2.629123 75 (EU)--V 1.220091 2.661630 76 (EU)--V 1.220091 2.661630 77 (EG)--V 1.221704 2.627723 78 (EG)--V 1.221704 2.627723 79 (B1U)--V 1.221853 2.624949 80 (A1U)--V 1.221939 2.625051 81 (A2G)--V 1.230774 2.698454 82 (EU)--V 1.234506 2.696124 83 (EU)--V 1.234506 2.696124 84 (A1G)--V 1.237454 2.647632 85 (A2U)--V 1.246230 2.650319 86 (B1G)--V 1.253216 2.868801 87 (EG)--V 1.335555 2.664980 88 (EG)--V 1.335555 2.664980 89 (A1G)--V 1.424489 2.900295 90 (EU)--V 1.426713 2.897877 91 (EU)--V 1.426713 2.897877 92 (B2G)--V 1.459555 2.767345 93 (B1G)--V 1.691244 3.011861 94 (A1G)--V 4.238541 1.802607 Total kinetic energy from orbitals= 1.875199084563D+03 1|1| IMPERIAL COLLEGE-CHWS-145|FOpt|RB3LYP|Gen|Cl4Pt1(2-)|MH5015|03-Ma y-2018|0||# opt freq b3lyp/gen geom=connectivity integral=grid=ultrafi ne pseudo=read gfinput pop=full||PtCl4-2 optimisation||-2,1|Pt,0.74303 405,0.23219814,0.|Cl,0.74303405,2.6554818714,0.|Cl,3.1663177814,0.2321 9814,0.|Cl,-1.6802496814,0.23219814,0.|Cl,0.74303405,-2.1910855914,0.| |Version=EM64W-G09RevD.01|State=1-A1G|HF=-1960.1179253|RMSD=7.664e-009 |RMSF=3.956e-007|Dipole=0.,0.,0.|Quadrupole=-7.0802903,-7.0802903,14.1 605806,0.,0.,0.|PG=D04H [O(Pt1),2C2'(Cl1.Cl1)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:16:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl4.chk" -------------------- PtCl4-2 optimisation -------------------- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. Pt,0,0.74303405,0.23219814,0. Cl,0,0.74303405,2.6554818714,0. Cl,0,3.1663177814,0.23219814,0. Cl,0,-1.6802496814,0.23219814,0. Cl,0,0.74303405,-2.1910855914,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4233 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.4233 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.4233 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.4233 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A5 L(2,1,5,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A6 L(3,1,4,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A7 L(2,1,5,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A8 L(3,1,4,5,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,3) 0.0 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.743034 0.232198 0.000000 2 17 0 0.743034 2.655482 0.000000 3 17 0 3.166318 0.232198 0.000000 4 17 0 -1.680250 0.232198 0.000000 5 17 0 0.743034 -2.191086 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.423284 0.000000 3 Cl 2.423284 3.427041 0.000000 4 Cl 2.423284 3.427041 4.846567 0.000000 5 Cl 2.423284 4.846567 3.427041 3.427041 0.000000 Stoichiometry Cl4Pt(2-) Framework group D4H[O(Pt),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.423284 0.000000 3 17 0 2.423284 0.000000 0.000000 4 17 0 -2.423284 0.000000 0.000000 5 17 0 0.000000 -2.423284 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305444 1.2305444 0.6152722 Basis read from chk: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\ MH_PtCl4.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1614000000D+01 -0.3170893258D+00 0.5167000000D+00 -0.9989300976D+00 0.2651000000D+00 0.1891068720D+01 S 3 1.00 0.000000000000 0.2547000000D+01 -0.1473918279D+01 0.1614000000D+01 0.1911572361D+01 0.5167000000D+00 0.3922319741D+00 S 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2911000000D+01 -0.5247437995D+00 0.1836000000D+01 0.9671883990D+00 0.5982000000D+00 0.5438631994D+00 P 2 1.00 0.000000000000 0.6048000000D+00 -0.1061438262D+00 0.9960000000D-01 0.1038310256D+01 P 1 1.00 0.000000000000 0.2900000000D-01 0.1000000000D+01 D 2 1.00 0.000000000000 0.1243000000D+01 0.5598149886D+00 0.4271000000D+00 0.5511089887D+00 D 1 1.00 0.000000000000 0.1370000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 251 primitive gaussians, 100 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 508.8973779389 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3713 LenC2= 383 LenP2D= 2587. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 94 RedAO= T EigKep= 2.42D-02 NBF= 25 10 7 7 2 11 16 16 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 25 10 7 7 2 11 16 16 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EU) (EU) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B1G) (EU) (EU) (A1G) (A2U) (B2U) (EG) (EG) (A2G) (EU) (EU) (B2G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B2G) (EU) (EU) (EG) (EG) (A2U) (B2U) (EU) (EU) (A2G) (B2G) (A1G) (EG) (EG) Virtual (B1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (B1G) (A1G) (EG) (EG) (B2G) (B2G) (EU) (EU) (EG) (EG) (A1G) (B2U) (A2U) (EU) (EU) (B1G) (A1G) (A2G) (EU) (EU) (B1G) (B2U) (EU) (EU) (EG) (EG) (B1U) (A1U) (A2G) (EU) (EU) (A1G) (A2U) (B1G) (EG) (EG) (A1G) (EU) (EU) (B2G) (B1G) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=11344387. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1960.11792527 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0453 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 94 NOA= 44 NOB= 44 NVA= 50 NVB= 50 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3713 LenC2= 383 LenP2D= 2587. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 78. Keep R1 ints in memory in symmetry-blocked form, NReq=11297161. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.44D-14 1.11D-08 XBig12= 1.48D+02 7.94D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.44D-14 1.11D-08 XBig12= 2.25D+01 1.29D+00. 9 vectors produced by pass 2 Test12= 2.44D-14 1.11D-08 XBig12= 1.41D+00 2.84D-01. 9 vectors produced by pass 3 Test12= 2.44D-14 1.11D-08 XBig12= 8.98D-02 9.34D-02. 9 vectors produced by pass 4 Test12= 2.44D-14 1.11D-08 XBig12= 1.16D-03 1.19D-02. 9 vectors produced by pass 5 Test12= 2.44D-14 1.11D-08 XBig12= 7.47D-06 1.08D-03. 8 vectors produced by pass 6 Test12= 2.44D-14 1.11D-08 XBig12= 1.09D-07 9.62D-05. 6 vectors produced by pass 7 Test12= 2.44D-14 1.11D-08 XBig12= 6.71D-09 2.74D-05. 3 vectors produced by pass 8 Test12= 2.44D-14 1.11D-08 XBig12= 9.00D-11 5.17D-06. 1 vectors produced by pass 9 Test12= 2.44D-14 1.11D-08 XBig12= 1.58D-12 4.18D-07. 1 vectors produced by pass 10 Test12= 2.44D-14 1.11D-08 XBig12= 2.61D-13 1.26D-07. 1 vectors produced by pass 11 Test12= 2.44D-14 1.11D-08 XBig12= 2.88D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 74 with 9 vectors. Isotropic polarizability for W= 0.000000 90.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EU) (EU) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B1G) (EU) (EU) (A1G) (A2U) (B2U) (EG) (EG) (A2G) (EU) (EU) (B2G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (B1G) (B2G) (EU) (EU) (EG) (EG) (A2U) (B2U) (EU) (EU) (A2G) (B2G) (A1G) (EG) (EG) Virtual (B1G) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (B1G) (A1G) (EG) (EG) (B2G) (B2G) (EU) (EU) (EG) (EG) (A1G) (B2U) (A2U) (EU) (EU) (B1G) (A1G) (A2G) (EU) (EU) (B1G) (B2U) (EU) (EU) (EG) (EG) (B1U) (A1U) (A2G) (EU) (EU) (A1G) (A2U) (B1G) (EG) (EG) (A1G) (EU) (EU) (B2G) (B1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.17584-101.17584-101.17583-101.17583 -9.10505 Alpha occ. eigenvalues -- -9.10505 -9.10501 -9.10501 -6.86592 -6.86589 Alpha occ. eigenvalues -- -6.86589 -6.86588 -6.86023 -6.86022 -6.86021 Alpha occ. eigenvalues -- -6.86021 -6.85976 -6.85975 -6.85975 -6.85971 Alpha occ. eigenvalues -- -3.62024 -1.84808 -1.84808 -1.80408 -0.46269 Alpha occ. eigenvalues -- -0.44869 -0.44801 -0.44801 -0.07983 -0.07175 Alpha occ. eigenvalues -- -0.04907 -0.01320 -0.01320 -0.01140 -0.01140 Alpha occ. eigenvalues -- 0.00575 0.02573 0.02870 0.02870 0.04632 Alpha occ. eigenvalues -- 0.06499 0.06837 0.07748 0.07748 Alpha virt. eigenvalues -- 0.21230 0.28388 0.29875 0.29875 0.32182 Alpha virt. eigenvalues -- 0.40954 0.54143 0.54143 0.65186 0.65752 Alpha virt. eigenvalues -- 0.69788 0.69788 0.70462 0.72611 0.76534 Alpha virt. eigenvalues -- 0.76534 0.79605 0.79605 0.82074 0.82135 Alpha virt. eigenvalues -- 0.82657 0.84410 0.84410 0.85220 0.86136 Alpha virt. eigenvalues -- 0.90076 1.00293 1.00293 1.11543 1.20604 Alpha virt. eigenvalues -- 1.22009 1.22009 1.22170 1.22170 1.22185 Alpha virt. eigenvalues -- 1.22194 1.23077 1.23451 1.23451 1.23745 Alpha virt. eigenvalues -- 1.24623 1.25322 1.33556 1.33556 1.42449 Alpha virt. eigenvalues -- 1.42671 1.42671 1.45955 1.69124 4.23854 Molecular Orbital Coefficients: 1 2 3 4 5 (EU)--O (EU)--O (A1G)--O (B1G)--O (EU)--O Eigenvalues -- -101.17584-101.17584-101.17583-101.17583 -9.10505 1 1 Pt 1S 0.00000 0.00000 0.00031 0.00000 0.00000 2 2S 0.00000 0.00000 0.00034 0.00000 0.00000 3 3S 0.00000 0.00000 -0.00364 0.00000 0.00000 4 4PX 0.00000 -0.00012 0.00000 0.00000 0.00000 5 4PY -0.00012 0.00000 0.00000 0.00000 0.00068 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 -0.00166 0.00000 0.00000 0.00000 8 5PY -0.00166 0.00000 0.00000 0.00000 0.00863 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 -0.00058 0.00000 0.00000 0.00000 11 6PY -0.00058 0.00000 0.00000 0.00000 0.00336 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 -0.00010 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 0.00004 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00109 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 0.00076 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.70462 0.00000 0.49824 0.49824 -0.20201 24 2S 0.00898 0.00000 0.00633 0.00636 0.72676 25 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 26 2PY -0.00004 0.00000 -0.00002 -0.00003 -0.00179 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00361 0.00000 -0.00253 -0.00238 0.02957 29 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 30 3PY 0.00017 0.00000 0.00006 0.00013 -0.00099 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00314 0.00000 0.00253 0.00177 -0.01805 33 4PX 0.00000 0.00008 0.00000 0.00000 0.00000 34 4PY -0.00082 0.00000 -0.00073 -0.00056 0.00432 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 -0.00004 0.00000 -0.00004 -0.00004 0.00010 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 -0.00007 0.00000 -0.00007 -0.00005 0.00016 40 5D-2 0.00000 -0.00003 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.70462 0.49824 -0.49824 0.00000 42 2S 0.00000 0.00898 0.00633 -0.00636 0.00000 43 2PX 0.00000 -0.00004 -0.00002 0.00003 0.00000 44 2PY -0.00001 0.00000 0.00000 0.00000 0.00004 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 -0.00361 -0.00253 0.00238 0.00000 47 3PX 0.00000 0.00017 0.00006 -0.00013 0.00000 48 3PY 0.00004 0.00000 0.00000 0.00000 -0.00021 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00314 0.00253 -0.00177 0.00000 51 4PX 0.00000 -0.00082 -0.00073 0.00056 0.00000 52 4PY 0.00008 0.00000 0.00000 0.00000 -0.00041 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 -0.00004 -0.00004 0.00004 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00007 0.00007 -0.00005 0.00000 58 5D-2 -0.00003 0.00000 0.00000 0.00000 0.00012 59 4 Cl 1S 0.00000 -0.70462 0.49824 -0.49824 0.00000 60 2S 0.00000 -0.00898 0.00633 -0.00636 0.00000 61 2PX 0.00000 -0.00004 0.00002 -0.00003 0.00000 62 2PY -0.00001 0.00000 0.00000 0.00000 0.00004 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00361 -0.00253 0.00238 0.00000 65 3PX 0.00000 0.00017 -0.00006 0.00013 0.00000 66 3PY 0.00004 0.00000 0.00000 0.00000 -0.00021 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 -0.00314 0.00253 -0.00177 0.00000 69 4PX 0.00000 -0.00082 0.00073 -0.00056 0.00000 70 4PY 0.00008 0.00000 0.00000 0.00000 -0.00041 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00004 -0.00004 0.00004 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 -0.00007 0.00007 -0.00005 0.00000 76 5D-2 0.00003 0.00000 0.00000 0.00000 -0.00012 77 5 Cl 1S -0.70462 0.00000 0.49824 0.49824 0.20201 78 2S -0.00898 0.00000 0.00633 0.00636 -0.72676 79 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 80 2PY -0.00004 0.00000 0.00002 0.00003 -0.00179 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00361 0.00000 -0.00253 -0.00238 -0.02957 83 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 84 3PY 0.00017 0.00000 -0.00006 -0.00013 -0.00099 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00314 0.00000 0.00253 0.00177 0.01805 87 4PX 0.00000 0.00008 0.00000 0.00000 0.00000 88 4PY -0.00082 0.00000 0.00073 0.00056 0.00432 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00004 0.00000 -0.00004 -0.00004 -0.00010 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00007 0.00000 -0.00007 -0.00005 -0.00016 94 5D-2 0.00000 0.00003 0.00000 0.00000 0.00000 6 7 8 9 10 (EU)--O (A1G)--O (B1G)--O (B1G)--O (EU)--O Eigenvalues -- -9.10505 -9.10501 -9.10501 -6.86592 -6.86589 1 1 Pt 1S 0.00000 -0.00108 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00154 0.00000 0.00000 0.00000 3 3S 0.00000 0.01765 0.00000 0.00000 0.00000 4 4PX 0.00068 0.00000 0.00000 0.00000 -0.00082 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00863 0.00000 0.00000 0.00000 -0.00513 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00336 0.00000 0.00000 0.00000 0.00174 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00046 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 -0.00019 0.00099 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 -0.00508 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 -0.00366 -0.00648 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 -0.14286 -0.14287 -0.00042 0.00000 24 2S 0.00000 0.51394 0.51385 0.00154 0.00000 25 2PX 0.00004 0.00000 0.00000 0.00000 0.00173 26 2PY 0.00000 -0.00131 -0.00125 0.49528 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 0.02059 0.02002 -0.00047 0.00000 29 3PX -0.00021 0.00000 0.00000 0.00000 0.00043 30 3PY 0.00000 -0.00047 -0.00078 0.01527 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 -0.01364 -0.01023 -0.00171 0.00000 33 4PX -0.00041 0.00000 0.00000 0.00000 -0.00077 34 4PY 0.00000 0.00365 0.00292 -0.00326 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00012 0.00012 0.00012 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00019 0.00011 0.00040 0.00000 40 5D-2 0.00012 0.00000 0.00000 0.00000 0.00004 41 3 Cl 1S -0.20201 -0.14286 0.14287 0.00042 -0.00060 42 2S 0.72676 0.51394 -0.51385 -0.00154 0.00202 43 2PX -0.00179 -0.00131 0.00125 -0.49528 0.70051 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.02957 0.02059 -0.02002 0.00047 -0.00121 47 3PX -0.00099 -0.00047 0.00078 -0.01527 0.02122 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.01805 -0.01364 0.01023 0.00171 0.00288 51 4PX 0.00432 0.00365 -0.00292 0.00326 -0.00851 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00010 0.00012 -0.00012 -0.00012 -0.00003 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.00016 -0.00019 0.00011 0.00040 0.00004 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.20201 -0.14286 0.14287 0.00042 0.00060 60 2S -0.72676 0.51394 -0.51385 -0.00154 -0.00202 61 2PX -0.00179 0.00131 -0.00125 0.49528 0.70051 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S -0.02957 0.02059 -0.02002 0.00047 0.00121 65 3PX -0.00099 0.00047 -0.00078 0.01527 0.02122 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.01805 -0.01364 0.01023 0.00171 -0.00288 69 4PX 0.00432 -0.00365 0.00292 -0.00326 -0.00851 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 -0.00010 0.00012 -0.00012 -0.00012 0.00003 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00016 -0.00019 0.00011 0.00040 -0.00004 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 -0.14286 -0.14287 -0.00042 0.00000 78 2S 0.00000 0.51394 0.51385 0.00154 0.00000 79 2PX 0.00004 0.00000 0.00000 0.00000 0.00173 80 2PY 0.00000 0.00131 0.00125 -0.49528 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.02059 0.02002 -0.00047 0.00000 83 3PX -0.00021 0.00000 0.00000 0.00000 0.00043 84 3PY 0.00000 0.00047 0.00078 -0.01527 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 -0.01364 -0.01023 -0.00171 0.00000 87 4PX -0.00041 0.00000 0.00000 0.00000 -0.00077 88 4PY 0.00000 -0.00365 -0.00292 0.00326 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00012 0.00012 0.00012 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00019 0.00011 0.00040 0.00000 94 5D-2 -0.00012 0.00000 0.00000 0.00000 -0.00004 11 12 13 14 15 (EU)--O (A1G)--O (A2U)--O (B2U)--O (EG)--O Eigenvalues -- -6.86589 -6.86588 -6.86023 -6.86022 -6.86021 1 1 Pt 1S 0.00000 -0.00064 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00117 0.00000 0.00000 0.00000 3 3S 0.00000 -0.00114 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00082 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00012 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00513 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00100 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00174 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00203 0.00000 0.00000 13 7D 0 0.00000 0.00016 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 -0.00012 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 -0.00149 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 0.00126 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 Cl 1S -0.00060 -0.00040 0.00000 0.00000 0.00000 24 2S 0.00202 0.00149 0.00000 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.70051 0.49538 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.49549 0.49549 0.70076 28 3S -0.00121 -0.00014 0.00000 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.02122 0.01470 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.01440 0.01436 0.02018 32 4S 0.00288 -0.00011 0.00000 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY -0.00851 -0.00396 0.00000 0.00000 0.00000 35 4PZ 0.00000 0.00000 -0.00447 -0.00418 -0.00595 36 5D 0 -0.00003 0.00014 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 -0.00005 -0.00006 -0.00001 39 5D+2 -0.00004 0.00011 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 -0.00040 0.00000 0.00000 0.00000 42 2S 0.00000 0.00149 0.00000 0.00000 0.00000 43 2PX 0.00000 0.49538 0.00000 0.00000 0.00000 44 2PY 0.00173 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.49549 -0.49549 0.00000 46 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 3PX 0.00000 0.01470 0.00000 0.00000 0.00000 48 3PY 0.00043 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.01440 -0.01436 0.00000 50 4S 0.00000 -0.00011 0.00000 0.00000 0.00000 51 4PX 0.00000 -0.00396 0.00000 0.00000 0.00000 52 4PY -0.00077 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 -0.00447 0.00418 0.00000 54 5D 0 0.00000 0.00014 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 -0.00005 0.00006 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 -0.00011 0.00000 0.00000 0.00000 58 5D-2 0.00004 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.00040 0.00000 0.00000 0.00000 60 2S 0.00000 0.00149 0.00000 0.00000 0.00000 61 2PX 0.00000 -0.49538 0.00000 0.00000 0.00000 62 2PY 0.00173 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.49549 -0.49549 0.00000 64 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 65 3PX 0.00000 -0.01470 0.00000 0.00000 0.00000 66 3PY 0.00043 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.01440 -0.01436 0.00000 68 4S 0.00000 -0.00011 0.00000 0.00000 0.00000 69 4PX 0.00000 0.00396 0.00000 0.00000 0.00000 70 4PY -0.00077 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.00447 0.00418 0.00000 72 5D 0 0.00000 0.00014 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00005 -0.00006 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 -0.00011 0.00000 0.00000 0.00000 76 5D-2 -0.00004 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00060 -0.00040 0.00000 0.00000 0.00000 78 2S -0.00202 0.00149 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.70051 -0.49538 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.49549 0.49549 -0.70076 82 3S 0.00121 -0.00014 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.02122 -0.01470 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.01440 0.01436 -0.02018 86 4S -0.00288 -0.00011 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY -0.00851 0.00396 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 -0.00447 -0.00418 0.00595 90 5D 0 0.00003 0.00014 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00005 0.00006 -0.00001 93 5D+2 0.00004 0.00011 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (EG)--O (A2G)--O (EU)--O (EU)--O (B2G)--O Eigenvalues -- -6.86021 -6.85976 -6.85975 -6.85975 -6.85971 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000 5 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000 8 5PY 0.00000 0.00000 -0.00116 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00226 0.00000 11 6PY 0.00000 0.00000 0.00226 0.00000 0.00000 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 -0.00012 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 0.00011 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00126 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 0.00054 23 2 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 25 2PX 0.00000 0.49544 0.00000 0.70071 0.49557 26 2PY 0.00000 0.00000 -0.00187 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 -0.00051 0.00000 0.00000 29 3PX 0.00000 0.01470 0.00000 0.02041 0.01398 30 3PY 0.00000 0.00000 0.00037 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.00064 0.00000 0.00000 33 4PX 0.00000 -0.00508 0.00000 -0.00624 -0.00340 34 4PY 0.00000 0.00000 -0.00141 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 -0.00012 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 -0.00002 0.00000 0.00000 40 5D-2 0.00000 0.00003 0.00000 -0.00011 -0.00012 41 3 Cl 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 42 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 43 2PX 0.00000 0.00000 0.00000 -0.00187 0.00000 44 2PY 0.00000 -0.49544 0.70071 0.00000 0.49557 45 2PZ 0.70076 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.00051 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00037 0.00000 48 3PY 0.00000 -0.01470 0.02041 0.00000 0.01398 49 3PZ 0.02018 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00064 0.00000 51 4PX 0.00000 0.00000 0.00000 -0.00141 0.00000 52 4PY 0.00000 0.00508 -0.00624 0.00000 -0.00340 53 4PZ -0.00595 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 -0.00012 0.00000 55 5D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00002 0.00000 58 5D-2 0.00000 -0.00003 -0.00011 0.00000 -0.00012 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00002 0.00000 60 2S 0.00000 0.00000 0.00000 0.00002 0.00000 61 2PX 0.00000 0.00000 0.00000 -0.00187 0.00000 62 2PY 0.00000 0.49544 0.70071 0.00000 -0.49557 63 2PZ -0.70076 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00051 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00037 0.00000 66 3PY 0.00000 0.01470 0.02041 0.00000 -0.01398 67 3PZ -0.02018 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 -0.00064 0.00000 69 4PX 0.00000 0.00000 0.00000 -0.00141 0.00000 70 4PY 0.00000 -0.00508 -0.00624 0.00000 0.00340 71 4PZ 0.00595 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00012 0.00000 73 5D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 -0.00002 0.00000 76 5D-2 0.00000 -0.00003 0.00011 0.00000 -0.00012 77 5 Cl 1S 0.00000 0.00000 0.00002 0.00000 0.00000 78 2S 0.00000 0.00000 0.00002 0.00000 0.00000 79 2PX 0.00000 -0.49544 0.00000 0.70071 -0.49557 80 2PY 0.00000 0.00000 -0.00187 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00051 0.00000 0.00000 83 3PX 0.00000 -0.01470 0.00000 0.02041 -0.01398 84 3PY 0.00000 0.00000 0.00037 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 -0.00064 0.00000 0.00000 87 4PX 0.00000 0.00508 0.00000 -0.00624 0.00340 88 4PY 0.00000 0.00000 -0.00141 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00012 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00002 0.00000 0.00000 94 5D-2 0.00000 0.00003 0.00000 0.00011 -0.00012 21 22 23 24 25 (A1G)--O (EU)--O (EU)--O (A2U)--O (A1G)--O Eigenvalues -- -3.62024 -1.84808 -1.84808 -1.80408 -0.46269 1 1 Pt 1S -0.01217 0.00000 0.00000 0.00000 0.05131 2 2S 1.01001 0.00000 0.00000 0.00000 -0.07644 3 3S -0.03656 0.00000 0.00000 0.00000 0.08346 4 4PX 0.00000 0.99768 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.99768 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.99769 0.00000 7 5PX 0.00000 0.00357 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00357 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.01078 0.00000 10 6PX 0.00000 -0.00118 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 -0.00118 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 -0.00177 0.00000 13 7D 0 -0.01089 0.00000 0.00000 0.00000 -0.05275 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 0.01583 0.00000 0.00000 0.00000 -0.03121 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 Cl 1S -0.00008 0.00000 0.00054 0.00000 0.04118 24 2S -0.00056 0.00000 -0.00269 0.00000 -0.18567 25 2PX 0.00000 -0.00020 0.00000 0.00000 0.00000 26 2PY 0.00036 0.00000 0.00259 0.00000 0.00897 27 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 28 3S -0.00410 0.00000 0.00324 0.00000 0.36733 29 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 30 3PY -0.00098 0.00000 -0.00613 0.00000 -0.02251 31 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 32 4S 0.01632 0.00000 0.00390 0.00000 0.13944 33 4PX 0.00000 0.00079 0.00000 0.00000 0.00000 34 4PY -0.00676 0.00000 -0.00186 0.00000 0.00781 35 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 36 5D 0 -0.00061 0.00000 -0.00175 0.00000 -0.00329 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 -0.00065 0.00000 39 5D+2 -0.00077 0.00000 -0.00303 0.00000 -0.00574 40 5D-2 0.00000 -0.00072 0.00000 0.00000 0.00000 41 3 Cl 1S -0.00008 0.00054 0.00000 0.00000 0.04118 42 2S -0.00056 -0.00269 0.00000 0.00000 -0.18567 43 2PX 0.00036 0.00259 0.00000 0.00000 0.00897 44 2PY 0.00000 0.00000 -0.00020 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 46 3S -0.00410 0.00324 0.00000 0.00000 0.36733 47 3PX -0.00098 -0.00613 0.00000 0.00000 -0.02251 48 3PY 0.00000 0.00000 0.00028 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 50 4S 0.01632 0.00390 0.00000 0.00000 0.13944 51 4PX -0.00676 -0.00186 0.00000 0.00000 0.00781 52 4PY 0.00000 0.00000 0.00079 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 54 5D 0 -0.00061 -0.00175 0.00000 0.00000 -0.00329 55 5D+1 0.00000 0.00000 0.00000 -0.00065 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00077 0.00303 0.00000 0.00000 0.00574 58 5D-2 0.00000 0.00000 -0.00072 0.00000 0.00000 59 4 Cl 1S -0.00008 -0.00054 0.00000 0.00000 0.04118 60 2S -0.00056 0.00269 0.00000 0.00000 -0.18567 61 2PX -0.00036 0.00259 0.00000 0.00000 -0.00897 62 2PY 0.00000 0.00000 -0.00020 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 64 3S -0.00410 -0.00324 0.00000 0.00000 0.36733 65 3PX 0.00098 -0.00613 0.00000 0.00000 0.02251 66 3PY 0.00000 0.00000 0.00028 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 68 4S 0.01632 -0.00390 0.00000 0.00000 0.13944 69 4PX 0.00676 -0.00186 0.00000 0.00000 -0.00781 70 4PY 0.00000 0.00000 0.00079 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 72 5D 0 -0.00061 0.00175 0.00000 0.00000 -0.00329 73 5D+1 0.00000 0.00000 0.00000 0.00065 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00077 -0.00303 0.00000 0.00000 0.00574 76 5D-2 0.00000 0.00000 0.00072 0.00000 0.00000 77 5 Cl 1S -0.00008 0.00000 -0.00054 0.00000 0.04118 78 2S -0.00056 0.00000 0.00269 0.00000 -0.18567 79 2PX 0.00000 -0.00020 0.00000 0.00000 0.00000 80 2PY -0.00036 0.00000 0.00259 0.00000 -0.00897 81 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 82 3S -0.00410 0.00000 -0.00324 0.00000 0.36733 83 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 84 3PY 0.00098 0.00000 -0.00613 0.00000 0.02251 85 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 86 4S 0.01632 0.00000 -0.00390 0.00000 0.13944 87 4PX 0.00000 0.00079 0.00000 0.00000 0.00000 88 4PY 0.00676 0.00000 -0.00186 0.00000 -0.00781 89 4PZ 0.00000 0.00000 0.00000 0.00030 0.00000 90 5D 0 -0.00061 0.00000 0.00175 0.00000 -0.00329 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00065 0.00000 93 5D+2 -0.00077 0.00000 0.00303 0.00000 -0.00574 94 5D-2 0.00000 0.00072 0.00000 0.00000 0.00000 26 27 28 29 30 (B1G)--O (EU)--O (EU)--O (A1G)--O (B1G)--O Eigenvalues -- -0.44869 -0.44801 -0.44801 -0.07983 -0.07175 1 1 Pt 1S 0.00000 0.00000 0.00000 -0.15221 0.00000 2 2S 0.00000 0.00000 0.00000 0.20267 0.00000 3 3S 0.00000 0.00000 0.00000 -0.25049 0.00000 4 4PX 0.00000 0.00000 -0.05903 0.00000 0.00000 5 4PY 0.00000 -0.05903 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.04771 0.00000 0.00000 8 5PY 0.00000 0.04771 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 -0.00451 0.00000 0.00000 11 6PY 0.00000 -0.00451 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.26279 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 -0.09868 0.00000 0.00000 0.00000 0.52943 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.08337 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 -0.05781 0.00000 0.00000 0.00000 0.15845 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.04214 0.05971 0.00000 0.00791 0.00542 24 2S -0.19049 -0.27085 0.00000 -0.03887 -0.02675 25 2PX 0.00000 0.00000 -0.00251 0.00000 0.00000 26 2PY 0.00559 0.00633 0.00000 -0.11415 -0.10716 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.37492 0.52782 0.00000 0.06336 0.04314 29 3PX 0.00000 0.00000 0.00640 0.00000 0.00000 30 3PY -0.01421 -0.01641 0.00000 0.28385 0.26754 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.14882 0.23270 0.00000 0.11533 0.09088 33 4PX 0.00000 0.00000 -0.00318 0.00000 0.00000 34 4PY 0.01417 0.00624 0.00000 0.13105 0.11099 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 -0.00236 -0.00351 0.00000 0.00816 0.00729 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 -0.00540 -0.00702 0.00000 0.01188 0.01494 40 5D-2 0.00000 0.00000 -0.00078 0.00000 0.00000 41 3 Cl 1S -0.04214 0.00000 0.05971 0.00791 -0.00542 42 2S 0.19049 0.00000 -0.27085 -0.03887 0.02675 43 2PX -0.00559 0.00000 0.00633 -0.11415 0.10716 44 2PY 0.00000 -0.00251 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.37492 0.00000 0.52782 0.06336 -0.04314 47 3PX 0.01421 0.00000 -0.01641 0.28385 -0.26754 48 3PY 0.00000 0.00640 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.14882 0.00000 0.23270 0.11533 -0.09088 51 4PX -0.01417 0.00000 0.00624 0.13105 -0.11099 52 4PY 0.00000 -0.00318 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00236 0.00000 -0.00351 0.00816 -0.00729 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.00540 0.00000 0.00702 -0.01188 0.01494 58 5D-2 0.00000 -0.00078 0.00000 0.00000 0.00000 59 4 Cl 1S -0.04214 0.00000 -0.05971 0.00791 -0.00542 60 2S 0.19049 0.00000 0.27085 -0.03887 0.02675 61 2PX 0.00559 0.00000 0.00633 0.11415 -0.10716 62 2PY 0.00000 -0.00251 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S -0.37492 0.00000 -0.52782 0.06336 -0.04314 65 3PX -0.01421 0.00000 -0.01641 -0.28385 0.26754 66 3PY 0.00000 0.00640 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.14882 0.00000 -0.23270 0.11533 -0.09088 69 4PX 0.01417 0.00000 0.00624 -0.13105 0.11099 70 4PY 0.00000 -0.00318 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00236 0.00000 0.00351 0.00816 -0.00729 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00540 0.00000 -0.00702 -0.01188 0.01494 76 5D-2 0.00000 0.00078 0.00000 0.00000 0.00000 77 5 Cl 1S 0.04214 -0.05971 0.00000 0.00791 0.00542 78 2S -0.19049 0.27085 0.00000 -0.03887 -0.02675 79 2PX 0.00000 0.00000 -0.00251 0.00000 0.00000 80 2PY -0.00559 0.00633 0.00000 0.11415 0.10716 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.37492 -0.52782 0.00000 0.06336 0.04314 83 3PX 0.00000 0.00000 0.00640 0.00000 0.00000 84 3PY 0.01421 -0.01641 0.00000 -0.28385 -0.26754 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.14882 -0.23270 0.00000 0.11533 0.09088 87 4PX 0.00000 0.00000 -0.00318 0.00000 0.00000 88 4PY -0.01417 0.00624 0.00000 -0.13105 -0.11099 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 -0.00236 0.00351 0.00000 0.00816 0.00729 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 -0.00540 0.00702 0.00000 0.01188 0.01494 94 5D-2 0.00000 0.00000 0.00078 0.00000 0.00000 31 32 33 34 35 (B2G)--O (EU)--O (EU)--O (EG)--O (EG)--O Eigenvalues -- -0.04907 -0.01320 -0.01320 -0.01140 -0.01140 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.12851 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.12851 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 -0.14552 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.14552 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.04043 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.04043 0.00000 0.00000 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 0.50616 15 7D-1 0.00000 0.00000 0.00000 0.50616 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.56528 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 0.13394 20 8D-1 0.00000 0.00000 0.00000 0.13394 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.15030 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 0.00000 0.00368 0.00000 0.00000 24 2S 0.00000 0.00000 -0.01709 0.00000 0.00000 25 2PX -0.09417 0.08263 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 -0.17084 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 -0.15086 0.00000 28 3S 0.00000 0.00000 0.03394 0.00000 0.00000 29 3PX 0.23508 -0.20807 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 0.42731 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.37860 0.00000 32 4S 0.00000 0.00000 0.05059 0.00000 0.00000 33 4PX 0.12008 -0.11356 0.00000 0.00000 0.00000 34 4PY 0.00000 0.00000 0.23697 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.21500 0.00000 36 5D 0 0.00000 0.00000 0.00538 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00337 38 5D-1 0.00000 0.00000 0.00000 -0.01388 0.00000 39 5D+2 0.00000 0.00000 0.00679 0.00000 0.00000 40 5D-2 -0.01473 0.00661 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00368 0.00000 0.00000 0.00000 42 2S 0.00000 -0.01709 0.00000 0.00000 0.00000 43 2PX 0.00000 -0.17084 0.00000 0.00000 0.00000 44 2PY -0.09417 0.00000 0.08263 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15086 46 3S 0.00000 0.03394 0.00000 0.00000 0.00000 47 3PX 0.00000 0.42731 0.00000 0.00000 0.00000 48 3PY 0.23508 0.00000 -0.20807 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.37860 50 4S 0.00000 0.05059 0.00000 0.00000 0.00000 51 4PX 0.00000 0.23697 0.00000 0.00000 0.00000 52 4PY 0.12008 0.00000 -0.11356 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.21500 54 5D 0 0.00000 0.00538 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 -0.01388 56 5D-1 0.00000 0.00000 0.00000 0.00337 0.00000 57 5D+2 0.00000 -0.00679 0.00000 0.00000 0.00000 58 5D-2 -0.01473 0.00000 0.00661 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.00368 0.00000 0.00000 0.00000 60 2S 0.00000 0.01709 0.00000 0.00000 0.00000 61 2PX 0.00000 -0.17084 0.00000 0.00000 0.00000 62 2PY 0.09417 0.00000 0.08263 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.15086 64 3S 0.00000 -0.03394 0.00000 0.00000 0.00000 65 3PX 0.00000 0.42731 0.00000 0.00000 0.00000 66 3PY -0.23508 0.00000 -0.20807 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 -0.37860 68 4S 0.00000 -0.05059 0.00000 0.00000 0.00000 69 4PX 0.00000 0.23697 0.00000 0.00000 0.00000 70 4PY -0.12008 0.00000 -0.11356 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 -0.21500 72 5D 0 0.00000 -0.00538 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 -0.01388 74 5D-1 0.00000 0.00000 0.00000 0.00337 0.00000 75 5D+2 0.00000 0.00679 0.00000 0.00000 0.00000 76 5D-2 -0.01473 0.00000 -0.00661 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00368 0.00000 0.00000 78 2S 0.00000 0.00000 0.01709 0.00000 0.00000 79 2PX 0.09417 0.08263 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 -0.17084 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.15086 0.00000 82 3S 0.00000 0.00000 -0.03394 0.00000 0.00000 83 3PX -0.23508 -0.20807 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.42731 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 -0.37860 0.00000 86 4S 0.00000 0.00000 -0.05059 0.00000 0.00000 87 4PX -0.12008 -0.11356 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.23697 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 -0.21500 0.00000 90 5D 0 0.00000 0.00000 -0.00538 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00337 92 5D-1 0.00000 0.00000 0.00000 -0.01388 0.00000 93 5D+2 0.00000 0.00000 -0.00679 0.00000 0.00000 94 5D-2 -0.01473 -0.00661 0.00000 0.00000 0.00000 36 37 38 39 40 (A2U)--O (B2U)--O (EU)--O (EU)--O (A2G)--O Eigenvalues -- 0.00575 0.02573 0.02870 0.02870 0.04632 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.03572 0.00000 5 4PY 0.00000 0.00000 0.03572 0.00000 0.00000 6 4PZ -0.05606 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.04446 0.00000 8 5PY 0.00000 0.00000 -0.04446 0.00000 0.00000 9 5PZ 0.06306 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.10963 0.00000 11 6PY 0.00000 0.00000 0.10963 0.00000 0.00000 12 6PZ 0.08255 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 Cl 1S 0.00000 0.00000 -0.00277 0.00000 0.00000 24 2S 0.00000 0.00000 0.01251 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 -0.17803 -0.14677 26 2PY 0.00000 0.00000 -0.09156 0.00000 0.00000 27 2PZ -0.13298 -0.14119 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 -0.02693 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.45133 0.37395 30 3PY 0.00000 0.00000 0.23247 0.00000 0.00000 31 3PZ 0.33550 0.35668 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 -0.03064 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.26918 0.22313 34 4PY 0.00000 0.00000 0.13389 0.00000 0.00000 35 4PZ 0.19377 0.22055 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 0.00017 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00492 -0.00152 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00685 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 -0.00064 0.00156 41 3 Cl 1S 0.00000 0.00000 0.00000 -0.00277 0.00000 42 2S 0.00000 0.00000 0.00000 0.01251 0.00000 43 2PX 0.00000 0.00000 0.00000 -0.09156 0.00000 44 2PY 0.00000 0.00000 -0.17803 0.00000 0.14677 45 2PZ -0.13298 0.14119 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.02693 0.00000 47 3PX 0.00000 0.00000 0.00000 0.23247 0.00000 48 3PY 0.00000 0.00000 0.45133 0.00000 -0.37395 49 3PZ 0.33550 -0.35668 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 -0.03064 0.00000 51 4PX 0.00000 0.00000 0.00000 0.13389 0.00000 52 4PY 0.00000 0.00000 0.26918 0.00000 -0.22313 53 4PZ 0.19377 -0.22055 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00017 0.00000 55 5D+1 -0.00492 0.00152 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 -0.00685 0.00000 58 5D-2 0.00000 0.00000 -0.00064 0.00000 -0.00156 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00277 0.00000 60 2S 0.00000 0.00000 0.00000 -0.01251 0.00000 61 2PX 0.00000 0.00000 0.00000 -0.09156 0.00000 62 2PY 0.00000 0.00000 -0.17803 0.00000 -0.14677 63 2PZ -0.13298 0.14119 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.02693 0.00000 65 3PX 0.00000 0.00000 0.00000 0.23247 0.00000 66 3PY 0.00000 0.00000 0.45133 0.00000 0.37395 67 3PZ 0.33550 -0.35668 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.03064 0.00000 69 4PX 0.00000 0.00000 0.00000 0.13389 0.00000 70 4PY 0.00000 0.00000 0.26918 0.00000 0.22313 71 4PZ 0.19377 -0.22055 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 -0.00017 0.00000 73 5D+1 0.00492 -0.00152 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00685 0.00000 76 5D-2 0.00000 0.00000 0.00064 0.00000 -0.00156 77 5 Cl 1S 0.00000 0.00000 0.00277 0.00000 0.00000 78 2S 0.00000 0.00000 -0.01251 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 -0.17803 0.14677 80 2PY 0.00000 0.00000 -0.09156 0.00000 0.00000 81 2PZ -0.13298 -0.14119 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.02693 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.45133 -0.37395 84 3PY 0.00000 0.00000 0.23247 0.00000 0.00000 85 3PZ 0.33550 0.35668 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.03064 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.26918 -0.22313 88 4PY 0.00000 0.00000 0.13389 0.00000 0.00000 89 4PZ 0.19377 0.22055 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 -0.00017 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00492 0.00152 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 -0.00685 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00064 0.00156 41 42 43 44 45 (B2G)--O (A1G)--O (EG)--O (EG)--O (B1G)--V Eigenvalues -- 0.06499 0.06837 0.07748 0.07748 0.21230 1 1 Pt 1S 0.00000 0.11397 0.00000 0.00000 0.00000 2 2S 0.00000 -0.15505 0.00000 0.00000 0.00000 3 3S 0.00000 0.26793 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.80789 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.73939 0.00000 15 7D-1 0.00000 0.00000 0.73939 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.76078 17 7D-2 0.70527 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.21247 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.18667 0.00000 20 8D-1 0.00000 0.00000 0.18667 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.36733 22 8D-2 0.18543 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 -0.00083 0.00000 0.00000 0.00882 24 2S 0.00000 0.00341 0.00000 0.00000 -0.04057 25 2PX 0.09664 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.02009 0.00000 0.00000 0.09651 27 2PZ 0.00000 0.00000 0.12803 0.00000 0.00000 28 3S 0.00000 -0.00958 0.00000 0.00000 0.08589 29 3PX -0.24423 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 -0.04992 0.00000 0.00000 -0.24514 31 3PZ 0.00000 0.00000 -0.32562 0.00000 0.00000 32 4S 0.00000 -0.00236 0.00000 0.00000 0.16255 33 4PX -0.18306 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00000 -0.05010 0.00000 0.00000 -0.30631 35 4PZ 0.00000 0.00000 -0.23049 0.00000 0.00000 36 5D 0 0.00000 0.00660 0.00000 0.00000 0.01329 37 5D+1 0.00000 0.00000 0.00000 0.00241 0.00000 38 5D-1 0.00000 0.00000 -0.01687 0.00000 0.00000 39 5D+2 0.00000 0.00457 0.00000 0.00000 0.02285 40 5D-2 -0.01239 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 -0.00083 0.00000 0.00000 -0.00882 42 2S 0.00000 0.00341 0.00000 0.00000 0.04057 43 2PX 0.00000 0.02009 0.00000 0.00000 -0.09651 44 2PY 0.09664 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.12803 0.00000 46 3S 0.00000 -0.00958 0.00000 0.00000 -0.08589 47 3PX 0.00000 -0.04992 0.00000 0.00000 0.24514 48 3PY -0.24423 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.32562 0.00000 50 4S 0.00000 -0.00236 0.00000 0.00000 -0.16255 51 4PX 0.00000 -0.05010 0.00000 0.00000 0.30631 52 4PY -0.18306 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 -0.23049 0.00000 54 5D 0 0.00000 0.00660 0.00000 0.00000 -0.01329 55 5D+1 0.00000 0.00000 0.00000 -0.01687 0.00000 56 5D-1 0.00000 0.00000 0.00241 0.00000 0.00000 57 5D+2 0.00000 -0.00457 0.00000 0.00000 0.02285 58 5D-2 -0.01239 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.00083 0.00000 0.00000 -0.00882 60 2S 0.00000 0.00341 0.00000 0.00000 0.04057 61 2PX 0.00000 -0.02009 0.00000 0.00000 0.09651 62 2PY -0.09664 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.12803 0.00000 64 3S 0.00000 -0.00958 0.00000 0.00000 -0.08589 65 3PX 0.00000 0.04992 0.00000 0.00000 -0.24514 66 3PY 0.24423 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.32562 0.00000 68 4S 0.00000 -0.00236 0.00000 0.00000 -0.16255 69 4PX 0.00000 0.05010 0.00000 0.00000 -0.30631 70 4PY 0.18306 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.23049 0.00000 72 5D 0 0.00000 0.00660 0.00000 0.00000 -0.01329 73 5D+1 0.00000 0.00000 0.00000 -0.01687 0.00000 74 5D-1 0.00000 0.00000 0.00241 0.00000 0.00000 75 5D+2 0.00000 -0.00457 0.00000 0.00000 0.02285 76 5D-2 -0.01239 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 -0.00083 0.00000 0.00000 0.00882 78 2S 0.00000 0.00341 0.00000 0.00000 -0.04057 79 2PX -0.09664 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 -0.02009 0.00000 0.00000 -0.09651 81 2PZ 0.00000 0.00000 -0.12803 0.00000 0.00000 82 3S 0.00000 -0.00958 0.00000 0.00000 0.08589 83 3PX 0.24423 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.04992 0.00000 0.00000 0.24514 85 3PZ 0.00000 0.00000 0.32562 0.00000 0.00000 86 4S 0.00000 -0.00236 0.00000 0.00000 0.16255 87 4PX 0.18306 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.05010 0.00000 0.00000 0.30631 89 4PZ 0.00000 0.00000 0.23049 0.00000 0.00000 90 5D 0 0.00000 0.00660 0.00000 0.00000 0.01329 91 5D+1 0.00000 0.00000 0.00000 0.00241 0.00000 92 5D-1 0.00000 0.00000 -0.01687 0.00000 0.00000 93 5D+2 0.00000 0.00457 0.00000 0.00000 0.02285 94 5D-2 -0.01239 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A2U)--V (EU)--V (EU)--V (A1G)--V (A2U)--V Eigenvalues -- 0.28388 0.29875 0.29875 0.32182 0.40954 1 1 Pt 1S 0.00000 0.00000 0.00000 0.30109 0.00000 2 2S 0.00000 0.00000 0.00000 -0.38272 0.00000 3 3S 0.00000 0.00000 0.00000 1.57379 0.00000 4 4PX 0.00000 0.00000 -0.02698 0.00000 0.00000 5 4PY 0.00000 -0.02698 0.00000 0.00000 0.00000 6 4PZ -0.05340 0.00000 0.00000 0.00000 -0.23650 7 5PX 0.00000 0.00000 -0.26546 0.00000 0.00000 8 5PY 0.00000 -0.26546 0.00000 0.00000 0.00000 9 5PZ -0.10974 0.00000 0.00000 0.00000 1.36051 10 6PX 0.00000 0.00000 1.52691 0.00000 0.00000 11 6PY 0.00000 1.52691 0.00000 0.00000 0.00000 12 6PZ 1.17486 0.00000 0.00000 0.00000 -0.67560 13 7D 0 0.00000 0.00000 0.00000 -0.33296 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 -0.18686 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 Cl 1S 0.00000 -0.01100 0.00000 -0.01573 0.00000 24 2S 0.00000 0.05760 0.00000 0.07058 0.00000 25 2PX 0.00000 0.00000 0.03956 0.00000 0.00000 26 2PY 0.00000 0.02328 0.00000 -0.07339 0.00000 27 2PZ 0.04552 0.00000 0.00000 0.00000 0.02827 28 3S 0.00000 -0.08342 0.00000 -0.16273 0.00000 29 3PX 0.00000 0.00000 -0.09622 0.00000 0.00000 30 3PY 0.00000 -0.06193 0.00000 0.18014 0.00000 31 3PZ -0.11598 0.00000 0.00000 0.00000 -0.07644 32 4S 0.00000 -0.42535 0.00000 -0.31910 0.00000 33 4PX 0.00000 0.00000 -0.17861 0.00000 0.00000 34 4PY 0.00000 -0.07710 0.00000 0.36409 0.00000 35 4PZ -0.15415 0.00000 0.00000 0.00000 -0.09193 36 5D 0 0.00000 0.00891 0.00000 -0.01444 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00640 0.00000 0.00000 0.00000 -0.04522 39 5D+2 0.00000 0.00856 0.00000 -0.02953 0.00000 40 5D-2 0.00000 0.00000 -0.00257 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.01100 -0.01573 0.00000 42 2S 0.00000 0.00000 0.05760 0.07058 0.00000 43 2PX 0.00000 0.00000 0.02328 -0.07339 0.00000 44 2PY 0.00000 0.03956 0.00000 0.00000 0.00000 45 2PZ 0.04552 0.00000 0.00000 0.00000 0.02827 46 3S 0.00000 0.00000 -0.08342 -0.16273 0.00000 47 3PX 0.00000 0.00000 -0.06193 0.18014 0.00000 48 3PY 0.00000 -0.09622 0.00000 0.00000 0.00000 49 3PZ -0.11598 0.00000 0.00000 0.00000 -0.07644 50 4S 0.00000 0.00000 -0.42535 -0.31910 0.00000 51 4PX 0.00000 0.00000 -0.07710 0.36409 0.00000 52 4PY 0.00000 -0.17861 0.00000 0.00000 0.00000 53 4PZ -0.15415 0.00000 0.00000 0.00000 -0.09193 54 5D 0 0.00000 0.00000 0.00891 -0.01444 0.00000 55 5D+1 -0.00640 0.00000 0.00000 0.00000 -0.04522 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 -0.00856 0.02953 0.00000 58 5D-2 0.00000 -0.00257 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.01100 -0.01573 0.00000 60 2S 0.00000 0.00000 -0.05760 0.07058 0.00000 61 2PX 0.00000 0.00000 0.02328 0.07339 0.00000 62 2PY 0.00000 0.03956 0.00000 0.00000 0.00000 63 2PZ 0.04552 0.00000 0.00000 0.00000 0.02827 64 3S 0.00000 0.00000 0.08342 -0.16273 0.00000 65 3PX 0.00000 0.00000 -0.06193 -0.18014 0.00000 66 3PY 0.00000 -0.09622 0.00000 0.00000 0.00000 67 3PZ -0.11598 0.00000 0.00000 0.00000 -0.07644 68 4S 0.00000 0.00000 0.42535 -0.31910 0.00000 69 4PX 0.00000 0.00000 -0.07710 -0.36409 0.00000 70 4PY 0.00000 -0.17861 0.00000 0.00000 0.00000 71 4PZ -0.15415 0.00000 0.00000 0.00000 -0.09193 72 5D 0 0.00000 0.00000 -0.00891 -0.01444 0.00000 73 5D+1 0.00640 0.00000 0.00000 0.00000 0.04522 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00856 0.02953 0.00000 76 5D-2 0.00000 0.00257 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.01100 0.00000 -0.01573 0.00000 78 2S 0.00000 -0.05760 0.00000 0.07058 0.00000 79 2PX 0.00000 0.00000 0.03956 0.00000 0.00000 80 2PY 0.00000 0.02328 0.00000 0.07339 0.00000 81 2PZ 0.04552 0.00000 0.00000 0.00000 0.02827 82 3S 0.00000 0.08342 0.00000 -0.16273 0.00000 83 3PX 0.00000 0.00000 -0.09622 0.00000 0.00000 84 3PY 0.00000 -0.06193 0.00000 -0.18014 0.00000 85 3PZ -0.11598 0.00000 0.00000 0.00000 -0.07644 86 4S 0.00000 0.42535 0.00000 -0.31910 0.00000 87 4PX 0.00000 0.00000 -0.17861 0.00000 0.00000 88 4PY 0.00000 -0.07710 0.00000 -0.36409 0.00000 89 4PZ -0.15415 0.00000 0.00000 0.00000 -0.09193 90 5D 0 0.00000 -0.00891 0.00000 -0.01444 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00640 0.00000 0.00000 0.00000 0.04522 93 5D+2 0.00000 -0.00856 0.00000 -0.02953 0.00000 94 5D-2 0.00000 0.00000 0.00257 0.00000 0.00000 51 52 53 54 55 (EU)--V (EU)--V (B1G)--V (A1G)--V (EG)--V Eigenvalues -- 0.54143 0.54143 0.65186 0.65752 0.69788 1 1 Pt 1S 0.00000 0.00000 0.00000 -0.00471 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00570 0.00000 3 3S 0.00000 0.00000 0.00000 1.08311 0.00000 4 4PX -0.17103 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.17103 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 2.46250 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 2.46250 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX -0.58704 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 -0.58704 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.34961 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 -0.61406 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 -0.34907 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 -0.83978 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 1.06117 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 1.49898 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 -0.02095 0.01776 -0.01867 0.00000 24 2S 0.00000 0.08951 -0.06138 0.05117 0.00000 25 2PX 0.01365 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 -0.04995 -0.10545 0.11029 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 -0.24413 0.26373 -0.32177 0.00000 29 3PX -0.02434 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.10836 0.39971 -0.41142 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 -0.56927 0.37733 -0.06455 0.00000 33 4PX -0.21098 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00000 0.82543 -0.96146 0.66200 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 -0.02999 0.01711 -0.01989 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.05076 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 -0.06481 0.04134 -0.00140 0.00000 40 5D-2 -0.07738 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S -0.02095 0.00000 -0.01776 -0.01867 0.00000 42 2S 0.08951 0.00000 0.06138 0.05117 0.00000 43 2PX -0.04995 0.00000 0.10545 0.11029 0.00000 44 2PY 0.00000 0.01365 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.08670 46 3S -0.24413 0.00000 -0.26373 -0.32177 0.00000 47 3PX 0.10836 0.00000 -0.39971 -0.41142 0.00000 48 3PY 0.00000 -0.02434 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.29329 50 4S -0.56927 0.00000 -0.37733 -0.06455 0.00000 51 4PX 0.82543 0.00000 0.96146 0.66200 0.00000 52 4PY 0.00000 -0.21098 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02920 54 5D 0 -0.02999 0.00000 -0.01711 -0.01989 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 -0.13316 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.06481 0.00000 0.04134 0.00140 0.00000 58 5D-2 0.00000 -0.07738 0.00000 0.00000 0.00000 59 4 Cl 1S 0.02095 0.00000 -0.01776 -0.01867 0.00000 60 2S -0.08951 0.00000 0.06138 0.05117 0.00000 61 2PX -0.04995 0.00000 -0.10545 -0.11029 0.00000 62 2PY 0.00000 0.01365 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08670 64 3S 0.24413 0.00000 -0.26373 -0.32177 0.00000 65 3PX 0.10836 0.00000 0.39971 0.41142 0.00000 66 3PY 0.00000 -0.02434 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.29329 68 4S 0.56927 0.00000 -0.37733 -0.06455 0.00000 69 4PX 0.82543 0.00000 -0.96146 -0.66200 0.00000 70 4PY 0.00000 -0.21098 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.02920 72 5D 0 0.02999 0.00000 -0.01711 -0.01989 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 -0.13316 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.06481 0.00000 0.04134 0.00140 0.00000 76 5D-2 0.00000 0.07738 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.02095 0.01776 -0.01867 0.00000 78 2S 0.00000 -0.08951 -0.06138 0.05117 0.00000 79 2PX 0.01365 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 -0.04995 0.10545 -0.11029 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.24413 0.26373 -0.32177 0.00000 83 3PX -0.02434 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.10836 -0.39971 0.41142 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.56927 0.37733 -0.06455 0.00000 87 4PX -0.21098 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.82543 0.96146 -0.66200 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.02999 0.01711 -0.01989 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.05076 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.06481 0.04134 -0.00140 0.00000 94 5D-2 0.07738 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 (EG)--V (B2G)--V (B2G)--V (EU)--V (EU)--V Eigenvalues -- 0.69788 0.70462 0.72611 0.76534 0.76534 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.12672 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.12672 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.59496 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.59496 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.09868 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.09868 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 -0.61406 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 -0.58164 0.24802 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 1.06117 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 1.34102 -0.17581 0.00000 0.00000 23 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00772 24 2S 0.00000 0.00000 0.00000 0.00000 0.02129 25 2PX 0.00000 -0.03825 -0.15155 -0.13952 0.00000 26 2PY 0.00000 0.00000 0.00000 0.00000 0.17067 27 2PZ 0.08670 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 0.00000 0.00000 -0.13331 29 3PX 0.00000 0.17263 0.55687 0.52584 0.00000 30 3PY 0.00000 0.00000 0.00000 0.00000 -0.66002 31 3PZ -0.29329 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.00000 0.00000 -0.03602 33 4PX 0.00000 -0.51464 -0.45659 -0.54364 0.00000 34 4PY 0.00000 0.00000 0.00000 0.00000 0.86432 35 4PZ -0.02920 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 0.00000 0.00000 -0.00388 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.13316 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00000 0.00000 -0.06523 40 5D-2 0.00000 -0.14796 0.04686 0.00972 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 -0.00772 0.00000 42 2S 0.00000 0.00000 0.00000 0.02129 0.00000 43 2PX 0.00000 0.00000 0.00000 0.17067 0.00000 44 2PY 0.00000 -0.03825 -0.15155 0.00000 -0.13952 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.13331 0.00000 47 3PX 0.00000 0.00000 0.00000 -0.66002 0.00000 48 3PY 0.00000 0.17263 0.55687 0.00000 0.52584 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 -0.03602 0.00000 51 4PX 0.00000 0.00000 0.00000 0.86432 0.00000 52 4PY 0.00000 -0.51464 -0.45659 0.00000 -0.54364 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 -0.00388 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.05076 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.06523 0.00000 58 5D-2 0.00000 -0.14796 0.04686 0.00000 0.00972 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00772 0.00000 60 2S 0.00000 0.00000 0.00000 -0.02129 0.00000 61 2PX 0.00000 0.00000 0.00000 0.17067 0.00000 62 2PY 0.00000 0.03825 0.15155 0.00000 -0.13952 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.13331 0.00000 65 3PX 0.00000 0.00000 0.00000 -0.66002 0.00000 66 3PY 0.00000 -0.17263 -0.55687 0.00000 0.52584 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.03602 0.00000 69 4PX 0.00000 0.00000 0.00000 0.86432 0.00000 70 4PY 0.00000 0.51464 0.45659 0.00000 -0.54364 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00388 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.05076 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 -0.06523 0.00000 76 5D-2 0.00000 -0.14796 0.04686 0.00000 -0.00972 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00772 78 2S 0.00000 0.00000 0.00000 0.00000 -0.02129 79 2PX 0.00000 0.03825 0.15155 -0.13952 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.17067 81 2PZ -0.08670 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.13331 83 3PX 0.00000 -0.17263 -0.55687 0.52584 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 -0.66002 85 3PZ 0.29329 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.03602 87 4PX 0.00000 0.51464 0.45659 -0.54364 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.86432 89 4PZ 0.02920 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00388 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 -0.13316 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.06523 94 5D-2 0.00000 -0.14796 0.04686 -0.00972 0.00000 61 62 63 64 65 (EG)--V (EG)--V (A1G)--V (B2U)--V (A2U)--V Eigenvalues -- 0.79605 0.79605 0.82074 0.82135 0.82657 1 1 Pt 1S 0.00000 0.00000 -0.31603 0.00000 0.00000 2 2S 0.00000 0.00000 0.22457 0.00000 0.00000 3 3S 0.00000 0.00000 -0.74543 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00162 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.28283 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 -0.41071 13 7D 0 0.00000 0.00000 -0.52879 0.00000 0.00000 14 7D+1 0.00000 0.17075 0.00000 0.00000 0.00000 15 7D-1 0.17075 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 1.27042 0.00000 0.00000 19 8D+1 0.00000 -0.60746 0.00000 0.00000 0.00000 20 8D-1 -0.60746 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 Cl 1S 0.00000 0.00000 -0.00379 0.00000 0.00000 24 2S 0.00000 0.00000 -0.01527 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 0.09201 0.00000 0.00000 27 2PZ 0.20052 0.00000 0.00000 0.15542 0.15374 28 3S 0.00000 0.00000 -0.15223 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 -0.34267 0.00000 0.00000 31 3PZ -0.78917 0.00000 0.00000 -0.60285 -0.60317 32 4S 0.00000 0.00000 0.62412 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00000 0.00000 -0.01411 0.00000 0.00000 35 4PZ 1.02128 0.00000 0.00000 0.66351 0.73650 36 5D 0 0.00000 0.00000 0.09860 0.00000 0.00000 37 5D+1 0.00000 -0.01290 0.00000 0.00000 0.00000 38 5D-1 0.12839 0.00000 0.00000 0.02335 0.03745 39 5D+2 0.00000 0.00000 0.04424 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.00379 0.00000 0.00000 42 2S 0.00000 0.00000 -0.01527 0.00000 0.00000 43 2PX 0.00000 0.00000 0.09201 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.20052 0.00000 -0.15542 0.15374 46 3S 0.00000 0.00000 -0.15223 0.00000 0.00000 47 3PX 0.00000 0.00000 -0.34267 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 -0.78917 0.00000 0.60285 -0.60317 50 4S 0.00000 0.00000 0.62412 0.00000 0.00000 51 4PX 0.00000 0.00000 -0.01411 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 1.02128 0.00000 -0.66351 0.73650 54 5D 0 0.00000 0.00000 0.09860 0.00000 0.00000 55 5D+1 0.00000 0.12839 0.00000 -0.02335 0.03745 56 5D-1 -0.01290 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 -0.04424 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 -0.00379 0.00000 0.00000 60 2S 0.00000 0.00000 -0.01527 0.00000 0.00000 61 2PX 0.00000 0.00000 -0.09201 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 -0.20052 0.00000 -0.15542 0.15374 64 3S 0.00000 0.00000 -0.15223 0.00000 0.00000 65 3PX 0.00000 0.00000 0.34267 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.78917 0.00000 0.60285 -0.60317 68 4S 0.00000 0.00000 0.62412 0.00000 0.00000 69 4PX 0.00000 0.00000 0.01411 0.00000 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 -1.02128 0.00000 -0.66351 0.73650 72 5D 0 0.00000 0.00000 0.09860 0.00000 0.00000 73 5D+1 0.00000 0.12839 0.00000 0.02335 -0.03745 74 5D-1 -0.01290 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 -0.04424 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00379 0.00000 0.00000 78 2S 0.00000 0.00000 -0.01527 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 -0.09201 0.00000 0.00000 81 2PZ -0.20052 0.00000 0.00000 0.15542 0.15374 82 3S 0.00000 0.00000 -0.15223 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.34267 0.00000 0.00000 85 3PZ 0.78917 0.00000 0.00000 -0.60285 -0.60317 86 4S 0.00000 0.00000 0.62412 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.01411 0.00000 0.00000 89 4PZ -1.02128 0.00000 0.00000 0.66351 0.73650 90 5D 0 0.00000 0.00000 0.09860 0.00000 0.00000 91 5D+1 0.00000 -0.01290 0.00000 0.00000 0.00000 92 5D-1 0.12839 0.00000 0.00000 -0.02335 -0.03745 93 5D+2 0.00000 0.00000 0.04424 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (EU)--V (EU)--V (B1G)--V (A1G)--V (A2G)--V Eigenvalues -- 0.84410 0.84410 0.85220 0.86136 0.90076 1 1 Pt 1S 0.00000 0.00000 0.00000 0.25479 0.00000 2 2S 0.00000 0.00000 0.00000 -0.18560 0.00000 3 3S 0.00000 0.00000 0.00000 2.28638 0.00000 4 4PX 0.05129 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.05129 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX -0.47762 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.47762 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX -0.81426 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 -0.81426 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 -0.01385 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 -0.25870 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 -0.58807 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 1.89388 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 -0.03282 -0.03392 0.03392 0.00000 24 2S 0.00000 0.03309 0.01856 -0.02129 0.00000 25 2PX 0.14701 0.00000 0.00000 0.00000 0.15059 26 2PY 0.00000 0.10394 0.00157 0.06501 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 -0.76236 -0.83918 0.83411 0.00000 29 3PX -0.58921 0.00000 0.00000 0.00000 -0.60785 30 3PY 0.00000 -0.40467 0.01296 -0.28536 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00000 1.26765 1.72819 -1.51980 0.00000 33 4PX 0.81248 0.00000 0.00000 0.00000 0.77091 34 4PY 0.00000 0.32743 -0.77756 0.77337 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00000 -0.04241 0.08828 -0.05749 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.04008 0.14896 -0.16035 0.00000 40 5D-2 0.07534 0.00000 0.00000 0.00000 0.11075 41 3 Cl 1S -0.03282 0.00000 0.03392 0.03392 0.00000 42 2S 0.03309 0.00000 -0.01856 -0.02129 0.00000 43 2PX 0.10394 0.00000 -0.00157 0.06501 0.00000 44 2PY 0.00000 0.14701 0.00000 0.00000 -0.15059 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.76236 0.00000 0.83918 0.83411 0.00000 47 3PX -0.40467 0.00000 -0.01296 -0.28536 0.00000 48 3PY 0.00000 -0.58921 0.00000 0.00000 0.60785 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 1.26765 0.00000 -1.72819 -1.51980 0.00000 51 4PX 0.32743 0.00000 0.77756 0.77337 0.00000 52 4PY 0.00000 0.81248 0.00000 0.00000 -0.77091 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 -0.04241 0.00000 -0.08828 -0.05749 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.04008 0.00000 0.14896 0.16035 0.00000 58 5D-2 0.00000 0.07534 0.00000 0.00000 -0.11075 59 4 Cl 1S 0.03282 0.00000 0.03392 0.03392 0.00000 60 2S -0.03309 0.00000 -0.01856 -0.02129 0.00000 61 2PX 0.10394 0.00000 0.00157 -0.06501 0.00000 62 2PY 0.00000 0.14701 0.00000 0.00000 0.15059 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.76236 0.00000 0.83918 0.83411 0.00000 65 3PX -0.40467 0.00000 0.01296 0.28536 0.00000 66 3PY 0.00000 -0.58921 0.00000 0.00000 -0.60785 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -1.26765 0.00000 -1.72819 -1.51980 0.00000 69 4PX 0.32743 0.00000 -0.77756 -0.77337 0.00000 70 4PY 0.00000 0.81248 0.00000 0.00000 0.77091 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.04241 0.00000 -0.08828 -0.05749 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.04008 0.00000 0.14896 0.16035 0.00000 76 5D-2 0.00000 -0.07534 0.00000 0.00000 -0.11075 77 5 Cl 1S 0.00000 0.03282 -0.03392 0.03392 0.00000 78 2S 0.00000 -0.03309 0.01856 -0.02129 0.00000 79 2PX 0.14701 0.00000 0.00000 0.00000 -0.15059 80 2PY 0.00000 0.10394 -0.00157 -0.06501 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.76236 -0.83918 0.83411 0.00000 83 3PX -0.58921 0.00000 0.00000 0.00000 0.60785 84 3PY 0.00000 -0.40467 -0.01296 0.28536 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 -1.26765 1.72819 -1.51980 0.00000 87 4PX 0.81248 0.00000 0.00000 0.00000 -0.77091 88 4PY 0.00000 0.32743 0.77756 -0.77337 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.04241 0.08828 -0.05749 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 -0.04008 0.14896 -0.16035 0.00000 94 5D-2 -0.07534 0.00000 0.00000 0.00000 0.11075 71 72 73 74 75 (EU)--V (EU)--V (B1G)--V (B2U)--V (EU)--V Eigenvalues -- 1.00293 1.00293 1.11543 1.20604 1.22009 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX -0.11054 0.00000 0.00000 0.00000 -0.04340 5 4PY 0.00000 -0.11054 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX -1.42943 0.00000 0.00000 0.00000 -0.06830 8 5PY 0.00000 -1.42943 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX -0.16191 0.00000 0.00000 0.00000 0.00858 11 6PY 0.00000 -0.16191 0.00000 0.00000 0.00000 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 -0.49801 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 1.17476 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 -0.04517 0.01700 0.00000 0.00000 24 2S 0.00000 0.02750 -0.03362 0.00000 0.00000 25 2PX -0.07918 0.00000 0.00000 0.00000 -0.00245 26 2PY 0.00000 -0.08093 0.10473 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 -0.00869 0.00000 28 3S 0.00000 -1.11831 0.34739 0.00000 0.00000 29 3PX 0.31706 0.00000 0.00000 0.00000 0.01224 30 3PY 0.00000 0.36819 -0.44531 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.03413 0.00000 32 4S 0.00000 1.90771 0.02678 0.00000 0.00000 33 4PX -0.28722 0.00000 0.00000 0.00000 -0.02264 34 4PY 0.00000 -0.99005 0.22717 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 -0.03778 0.00000 36 5D 0 0.00000 0.19310 -0.15217 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.49948 0.00000 39 5D+2 0.00000 0.25425 0.20600 0.00000 0.00000 40 5D-2 0.01296 0.00000 0.00000 0.00000 0.50138 41 3 Cl 1S -0.04517 0.00000 -0.01700 0.00000 -0.00525 42 2S 0.02750 0.00000 0.03362 0.00000 0.00691 43 2PX -0.08093 0.00000 -0.10473 0.00000 -0.02764 44 2PY 0.00000 -0.07918 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00869 0.00000 46 3S -1.11831 0.00000 -0.34739 0.00000 -0.11670 47 3PX 0.36819 0.00000 0.44531 0.00000 0.11247 48 3PY 0.00000 0.31706 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.03413 0.00000 50 4S 1.90771 0.00000 -0.02678 0.00000 0.15272 51 4PX -0.99005 0.00000 -0.22717 0.00000 -0.15888 52 4PY 0.00000 -0.28722 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.03778 0.00000 54 5D 0 0.19310 0.00000 0.15217 0.00000 0.27928 55 5D+1 0.00000 0.00000 0.00000 -0.49948 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.25425 0.00000 0.20600 0.00000 0.40479 58 5D-2 0.00000 0.01296 0.00000 0.00000 0.00000 59 4 Cl 1S 0.04517 0.00000 -0.01700 0.00000 0.00525 60 2S -0.02750 0.00000 0.03362 0.00000 -0.00691 61 2PX -0.08093 0.00000 0.10473 0.00000 -0.02764 62 2PY 0.00000 -0.07918 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00869 0.00000 64 3S 1.11831 0.00000 -0.34739 0.00000 0.11670 65 3PX 0.36819 0.00000 -0.44531 0.00000 0.11247 66 3PY 0.00000 0.31706 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 -0.03413 0.00000 68 4S -1.90771 0.00000 -0.02678 0.00000 -0.15272 69 4PX -0.99005 0.00000 0.22717 0.00000 -0.15888 70 4PY 0.00000 -0.28722 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.03778 0.00000 72 5D 0 -0.19310 0.00000 0.15217 0.00000 -0.27928 73 5D+1 0.00000 0.00000 0.00000 0.49948 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.25425 0.00000 0.20600 0.00000 -0.40479 76 5D-2 0.00000 -0.01296 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.04517 0.01700 0.00000 0.00000 78 2S 0.00000 -0.02750 -0.03362 0.00000 0.00000 79 2PX -0.07918 0.00000 0.00000 0.00000 -0.00245 80 2PY 0.00000 -0.08093 -0.10473 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 -0.00869 0.00000 82 3S 0.00000 1.11831 0.34739 0.00000 0.00000 83 3PX 0.31706 0.00000 0.00000 0.00000 0.01224 84 3PY 0.00000 0.36819 0.44531 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.03413 0.00000 86 4S 0.00000 -1.90771 0.02678 0.00000 0.00000 87 4PX -0.28722 0.00000 0.00000 0.00000 -0.02264 88 4PY 0.00000 -0.99005 -0.22717 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 -0.03778 0.00000 90 5D 0 0.00000 -0.19310 -0.15217 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 -0.49948 0.00000 93 5D+2 0.00000 -0.25425 0.20600 0.00000 0.00000 94 5D-2 -0.01296 0.00000 0.00000 0.00000 -0.50138 76 77 78 79 80 (EU)--V (EG)--V (EG)--V (B1U)--V (A1U)--V Eigenvalues -- 1.22009 1.22170 1.22170 1.22185 1.22194 1 1 Pt 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.04340 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.06830 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00858 0.00000 0.00000 0.00000 0.00000 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 0.00694 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00694 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 0.02130 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.02130 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 Cl 1S -0.00525 0.00000 0.00000 0.00000 0.00000 24 2S 0.00691 0.00000 0.00000 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY -0.02764 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 -0.00955 0.00000 0.00000 28 3S -0.11670 0.00000 0.00000 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.11247 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.03874 0.00000 0.00000 32 4S 0.15272 0.00000 0.00000 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY -0.15888 0.00000 0.00000 0.00000 0.00000 35 4PZ 0.00000 0.00000 -0.05156 0.00000 0.00000 36 5D 0 0.27928 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.67784 0.00000 0.50000 0.50000 38 5D-1 0.00000 0.00000 0.19989 0.00000 0.00000 39 5D+2 -0.40479 0.00000 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY -0.00245 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 -0.00955 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.01224 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.03874 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PY -0.02264 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 -0.05156 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.19989 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.67784 0.50000 -0.50000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.50138 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY -0.00245 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00955 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PY 0.01224 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 -0.03874 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 0.00000 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PY -0.02264 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.05156 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.19989 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.67784 -0.50000 0.50000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 -0.50138 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00525 0.00000 0.00000 0.00000 0.00000 78 2S -0.00691 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY -0.02764 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00955 0.00000 0.00000 82 3S 0.11670 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.11247 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 -0.03874 0.00000 0.00000 86 4S -0.15272 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY -0.15888 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.05156 0.00000 0.00000 90 5D 0 -0.27928 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.67784 0.00000 -0.50000 -0.50000 92 5D-1 0.00000 0.00000 0.19989 0.00000 0.00000 93 5D+2 0.40479 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (A2G)--V (EU)--V (EU)--V (A1G)--V (A2U)--V Eigenvalues -- 1.23077 1.23451 1.23451 1.23745 1.24623 1 1 Pt 1S 0.00000 0.00000 0.00000 0.02750 0.00000 2 2S 0.00000 0.00000 0.00000 0.00594 0.00000 3 3S 0.00000 0.00000 0.00000 -0.21753 0.00000 4 4PX 0.00000 0.04691 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.04691 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04680 7 5PX 0.00000 0.07857 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.07857 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.31576 10 6PX 0.00000 -0.10504 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 -0.10504 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05697 13 7D 0 0.00000 0.00000 0.00000 0.09178 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 -0.13796 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 Cl 1S 0.00000 0.00000 0.00535 -0.00418 0.00000 24 2S 0.00000 0.00000 -0.00677 0.00486 0.00000 25 2PX -0.03923 0.03480 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 0.03249 -0.01415 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01175 28 3S 0.00000 0.00000 0.12060 -0.09582 0.00000 29 3PX 0.16273 -0.14535 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 -0.13599 0.06009 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.05181 32 4S 0.00000 0.00000 -0.13945 0.11933 0.00000 33 4PX -0.21886 0.20071 0.00000 0.00000 0.00000 34 4PY 0.00000 0.00000 0.20683 -0.07581 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09927 36 5D 0 0.00000 0.00000 0.55626 0.40332 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.50036 39 5D+2 0.00000 0.00000 -0.12671 -0.28702 0.00000 40 5D-2 0.48826 -0.39483 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00535 0.00000 -0.00418 0.00000 42 2S 0.00000 -0.00677 0.00000 0.00486 0.00000 43 2PX 0.00000 0.03249 0.00000 -0.01415 0.00000 44 2PY 0.03923 0.00000 0.03480 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01175 46 3S 0.00000 0.12060 0.00000 -0.09582 0.00000 47 3PX 0.00000 -0.13599 0.00000 0.06009 0.00000 48 3PY -0.16273 0.00000 -0.14535 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.05181 50 4S 0.00000 -0.13945 0.00000 0.11933 0.00000 51 4PX 0.00000 0.20683 0.00000 -0.07581 0.00000 52 4PY 0.21886 0.00000 0.20071 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09927 54 5D 0 0.00000 0.55626 0.00000 0.40332 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.50036 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.12671 0.00000 0.28702 0.00000 58 5D-2 -0.48826 0.00000 -0.39483 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.00535 0.00000 -0.00418 0.00000 60 2S 0.00000 0.00677 0.00000 0.00486 0.00000 61 2PX 0.00000 0.03249 0.00000 0.01415 0.00000 62 2PY -0.03923 0.00000 0.03480 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01175 64 3S 0.00000 -0.12060 0.00000 -0.09582 0.00000 65 3PX 0.00000 -0.13599 0.00000 -0.06009 0.00000 66 3PY 0.16273 0.00000 -0.14535 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.05181 68 4S 0.00000 0.13945 0.00000 0.11933 0.00000 69 4PX 0.00000 0.20683 0.00000 0.07581 0.00000 70 4PY -0.21886 0.00000 0.20071 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09927 72 5D 0 0.00000 -0.55626 0.00000 0.40332 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 -0.50036 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 -0.12671 0.00000 0.28702 0.00000 76 5D-2 -0.48826 0.00000 0.39483 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00535 -0.00418 0.00000 78 2S 0.00000 0.00000 0.00677 0.00486 0.00000 79 2PX 0.03923 0.03480 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.03249 0.01415 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01175 82 3S 0.00000 0.00000 -0.12060 -0.09582 0.00000 83 3PX -0.16273 -0.14535 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 -0.13599 -0.06009 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.05181 86 4S 0.00000 0.00000 0.13945 0.11933 0.00000 87 4PX 0.21886 0.20071 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.20683 0.07581 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09927 90 5D 0 0.00000 0.00000 -0.55626 0.40332 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 -0.50036 93 5D+2 0.00000 0.00000 0.12671 -0.28702 0.00000 94 5D-2 0.48826 0.39483 0.00000 0.00000 0.00000 86 87 88 89 90 (B1G)--V (EG)--V (EG)--V (A1G)--V (EU)--V Eigenvalues -- 1.25322 1.33556 1.33556 1.42449 1.42671 1 1 Pt 1S 0.00000 0.00000 0.00000 0.34443 0.00000 2 2S 0.00000 0.00000 0.00000 -0.28298 0.00000 3 3S 0.00000 0.00000 0.00000 2.08407 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.03719 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 2.19974 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 -0.14764 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.09020 0.00000 14 7D+1 0.00000 0.00000 -0.20700 0.00000 0.00000 15 7D-1 0.00000 -0.20700 0.00000 0.00000 0.00000 16 7D+2 -0.24682 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 -0.98914 0.00000 19 8D+1 0.00000 0.00000 0.62963 0.00000 0.00000 20 8D-1 0.00000 0.62963 0.00000 0.00000 0.00000 21 8D+2 0.36638 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.01132 0.00000 0.00000 0.01584 0.00000 24 2S -0.01615 0.00000 0.00000 0.01275 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.01918 26 2PY 0.05309 0.00000 0.00000 0.00798 0.00000 27 2PZ 0.00000 -0.02490 0.00000 0.00000 0.00000 28 3S 0.25142 0.00000 0.00000 0.46931 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 -0.07203 30 3PY -0.23039 0.00000 0.00000 -0.06332 0.00000 31 3PZ 0.00000 0.11875 0.00000 0.00000 0.00000 32 4S -0.17121 0.00000 0.00000 -1.19545 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 -0.06399 34 4PY 0.22043 0.00000 0.00000 0.59625 0.00000 35 4PZ 0.00000 -0.32538 0.00000 0.00000 0.00000 36 5D 0 0.44095 0.00000 0.00000 0.28467 0.00000 37 5D+1 0.00000 0.00000 -0.19740 0.00000 0.00000 38 5D-1 0.00000 0.66809 0.00000 0.00000 0.00000 39 5D+2 -0.10859 0.00000 0.00000 0.38983 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.30304 41 3 Cl 1S -0.01132 0.00000 0.00000 0.01584 0.02600 42 2S 0.01615 0.00000 0.00000 0.01275 0.01126 43 2PX -0.05309 0.00000 0.00000 0.00798 0.05178 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 -0.02490 0.00000 0.00000 46 3S -0.25142 0.00000 0.00000 0.46931 0.73856 47 3PX 0.23039 0.00000 0.00000 -0.06332 -0.26538 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.11875 0.00000 0.00000 50 4S 0.17121 0.00000 0.00000 -1.19545 -1.66967 51 4PX -0.22043 0.00000 0.00000 0.59625 1.10540 52 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 -0.32538 0.00000 0.00000 54 5D 0 -0.44095 0.00000 0.00000 0.28467 0.28314 55 5D+1 0.00000 0.00000 0.66809 0.00000 0.00000 56 5D-1 0.00000 -0.19740 0.00000 0.00000 0.00000 57 5D+2 -0.10859 0.00000 0.00000 -0.38983 -0.51928 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S -0.01132 0.00000 0.00000 0.01584 -0.02600 60 2S 0.01615 0.00000 0.00000 0.01275 -0.01126 61 2PX 0.05309 0.00000 0.00000 -0.00798 0.05178 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.02490 0.00000 0.00000 64 3S -0.25142 0.00000 0.00000 0.46931 -0.73856 65 3PX -0.23039 0.00000 0.00000 0.06332 -0.26538 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.11875 0.00000 0.00000 68 4S 0.17121 0.00000 0.00000 -1.19545 1.66967 69 4PX 0.22043 0.00000 0.00000 -0.59625 1.10540 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.32538 0.00000 0.00000 72 5D 0 -0.44095 0.00000 0.00000 0.28467 -0.28314 73 5D+1 0.00000 0.00000 0.66809 0.00000 0.00000 74 5D-1 0.00000 -0.19740 0.00000 0.00000 0.00000 75 5D+2 -0.10859 0.00000 0.00000 -0.38983 0.51928 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.01132 0.00000 0.00000 0.01584 0.00000 78 2S -0.01615 0.00000 0.00000 0.01275 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.01918 80 2PY -0.05309 0.00000 0.00000 -0.00798 0.00000 81 2PZ 0.00000 0.02490 0.00000 0.00000 0.00000 82 3S 0.25142 0.00000 0.00000 0.46931 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 -0.07203 84 3PY 0.23039 0.00000 0.00000 0.06332 0.00000 85 3PZ 0.00000 -0.11875 0.00000 0.00000 0.00000 86 4S -0.17121 0.00000 0.00000 -1.19545 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 -0.06399 88 4PY -0.22043 0.00000 0.00000 -0.59625 0.00000 89 4PZ 0.00000 0.32538 0.00000 0.00000 0.00000 90 5D 0 0.44095 0.00000 0.00000 0.28467 0.00000 91 5D+1 0.00000 0.00000 -0.19740 0.00000 0.00000 92 5D-1 0.00000 0.66809 0.00000 0.00000 0.00000 93 5D+2 -0.10859 0.00000 0.00000 0.38983 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 -0.30304 91 92 93 94 (EU)--V (B2G)--V (B1G)--V (A1G)--V Eigenvalues -- 1.42671 1.45955 1.69124 4.23854 1 1 Pt 1S 0.00000 0.00000 0.00000 -1.59662 2 2S 0.00000 0.00000 0.00000 -0.46346 3 3S 0.00000 0.00000 0.00000 4.57959 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.03719 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 2.19974 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 11 6PY -0.14764 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.25744 14 7D+1 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 -0.43309 0.00000 17 7D-2 0.00000 -0.29770 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 -1.50233 19 8D+1 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 3.21877 0.00000 22 8D-2 0.00000 0.94336 0.00000 0.00000 23 2 Cl 1S 0.02600 0.00000 -0.00964 0.01499 24 2S 0.01126 0.00000 -0.03872 0.03450 25 2PX 0.00000 0.00190 0.00000 0.00000 26 2PY 0.05178 0.00000 0.03845 -0.02569 27 2PZ 0.00000 0.00000 0.00000 0.00000 28 3S 0.73856 0.00000 -0.38260 0.51922 29 3PX 0.00000 0.01283 0.00000 0.00000 30 3PY -0.26538 0.00000 -0.15066 0.10561 31 3PZ 0.00000 0.00000 0.00000 0.00000 32 4S -1.66967 0.00000 1.75208 -1.80501 33 4PX 0.00000 -0.25692 0.00000 0.00000 34 4PY 1.10540 0.00000 -0.99501 0.57281 35 4PZ 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.28314 0.00000 -0.18783 0.04229 37 5D+1 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.51928 0.00000 -0.47514 0.02474 40 5D-2 0.00000 0.50059 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00964 0.01499 42 2S 0.00000 0.00000 0.03872 0.03450 43 2PX 0.00000 0.00000 -0.03845 -0.02569 44 2PY 0.01918 0.00190 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.38260 0.51922 47 3PX 0.00000 0.00000 0.15066 0.10561 48 3PY -0.07203 0.01283 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 -1.75208 -1.80501 51 4PX 0.00000 0.00000 0.99501 0.57281 52 4PY -0.06399 -0.25692 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.18783 0.04229 55 5D+1 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 -0.47514 -0.02474 58 5D-2 0.30304 0.50059 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00964 0.01499 60 2S 0.00000 0.00000 0.03872 0.03450 61 2PX 0.00000 0.00000 0.03845 0.02569 62 2PY 0.01918 -0.00190 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.38260 0.51922 65 3PX 0.00000 0.00000 -0.15066 -0.10561 66 3PY -0.07203 -0.01283 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 -1.75208 -1.80501 69 4PX 0.00000 0.00000 -0.99501 -0.57281 70 4PY -0.06399 0.25692 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.18783 0.04229 73 5D+1 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 -0.47514 -0.02474 76 5D-2 -0.30304 0.50059 0.00000 0.00000 77 5 Cl 1S -0.02600 0.00000 -0.00964 0.01499 78 2S -0.01126 0.00000 -0.03872 0.03450 79 2PX 0.00000 -0.00190 0.00000 0.00000 80 2PY 0.05178 0.00000 -0.03845 0.02569 81 2PZ 0.00000 0.00000 0.00000 0.00000 82 3S -0.73856 0.00000 -0.38260 0.51922 83 3PX 0.00000 -0.01283 0.00000 0.00000 84 3PY -0.26538 0.00000 0.15066 -0.10561 85 3PZ 0.00000 0.00000 0.00000 0.00000 86 4S 1.66967 0.00000 1.75208 -1.80501 87 4PX 0.00000 0.25692 0.00000 0.00000 88 4PY 1.10540 0.00000 0.99501 -0.57281 89 4PZ 0.00000 0.00000 0.00000 0.00000 90 5D 0 -0.28314 0.00000 -0.18783 0.04229 91 5D+1 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 93 5D+2 -0.51928 0.00000 -0.47514 0.02474 94 5D-2 0.00000 0.50059 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Pt 1S 0.07788 2 2S -0.12946 2.18218 3 3S 0.14674 -0.27129 0.28632 4 4PX 0.00000 0.00000 0.00000 2.03328 5 4PY 0.00000 0.00000 0.00000 0.00000 2.03328 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.03908 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.03908 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.01641 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.01641 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.09900 -0.15795 0.29327 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 0.01948 0.00468 0.06554 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 Cl 1S 0.00224 -0.00221 -0.00620 0.00000 -0.00568 24 2S -0.00754 0.00887 0.00844 0.00000 0.02410 25 2PX 0.00000 0.00000 0.00000 0.00837 0.00000 26 2PY 0.03960 -0.05430 0.06824 0.00000 -0.04718 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.01627 -0.03585 0.02548 0.00000 -0.04900 29 3PX 0.00000 0.00000 0.00000 -0.02145 0.00000 30 3PY -0.10009 0.13196 -0.17269 0.00000 0.11610 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.02170 0.05916 -0.03746 0.00000 -0.00891 33 4PX 0.00000 0.00000 0.00000 -0.00801 0.00000 34 4PY -0.05035 0.05381 -0.09056 0.00000 0.06605 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 -0.00130 0.00052 -0.00105 0.00000 -0.00168 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 -0.00315 0.00272 -0.00440 0.00000 -0.00299 40 5D-2 0.00000 0.00000 0.00000 0.00031 0.00000 41 3 Cl 1S 0.00224 -0.00221 -0.00620 -0.00568 0.00000 42 2S -0.00754 0.00887 0.00844 0.02410 0.00000 43 2PX 0.03960 -0.05430 0.06824 -0.04718 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00837 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.01627 -0.03585 0.02548 -0.04900 0.00000 47 3PX -0.10009 0.13196 -0.17269 0.11610 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.02145 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.02170 0.05916 -0.03746 -0.00891 0.00000 51 4PX -0.05035 0.05381 -0.09056 0.06605 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 -0.00801 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 -0.00130 0.00052 -0.00105 -0.00168 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00315 -0.00272 0.00440 0.00299 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00031 59 4 Cl 1S 0.00224 -0.00221 -0.00620 0.00568 0.00000 60 2S -0.00754 0.00887 0.00844 -0.02410 0.00000 61 2PX -0.03960 0.05430 -0.06824 -0.04718 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00837 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.01627 -0.03585 0.02548 0.04900 0.00000 65 3PX 0.10009 -0.13196 0.17269 0.11610 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 -0.02145 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.02170 0.05916 -0.03746 0.00891 0.00000 69 4PX 0.05035 -0.05381 0.09056 0.06605 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 -0.00801 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 -0.00130 0.00052 -0.00105 0.00168 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00315 -0.00272 0.00440 -0.00299 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00031 77 5 Cl 1S 0.00224 -0.00221 -0.00620 0.00000 0.00568 78 2S -0.00754 0.00887 0.00844 0.00000 -0.02410 79 2PX 0.00000 0.00000 0.00000 0.00837 0.00000 80 2PY -0.03960 0.05430 -0.06824 0.00000 -0.04718 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.01627 -0.03585 0.02548 0.00000 0.04900 83 3PX 0.00000 0.00000 0.00000 -0.02145 0.00000 84 3PY 0.10009 -0.13196 0.17269 0.00000 0.11610 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.02170 0.05916 -0.03746 0.00000 0.00891 87 4PX 0.00000 0.00000 0.00000 -0.00801 0.00000 88 4PY 0.05035 -0.05381 0.09056 0.00000 0.06605 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 -0.00130 0.00052 -0.00105 0.00000 0.00168 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 -0.00315 0.00272 -0.00440 0.00000 0.00299 94 5D-2 0.00000 0.00000 0.00000 -0.00031 0.00000 6 7 8 9 10 6 4PZ 1.99705 7 5PX 0.00000 0.05109 8 5PY 0.00000 0.00000 0.05109 9 5PZ 0.01445 0.00000 0.00000 0.00819 10 6PX 0.00000 -0.02192 0.00000 0.00000 0.02739 11 6PY 0.00000 0.00000 -0.02192 0.00000 0.00000 12 6PZ -0.01278 0.00000 0.00000 0.01038 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 Cl 1S 0.00000 0.00000 -0.00095 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00951 0.00000 0.00000 25 2PX 0.00000 -0.01009 0.00000 0.00000 -0.02916 26 2PY 0.00000 0.00000 0.05127 0.00000 0.00000 27 2PZ 0.01461 0.00000 0.00000 -0.01578 0.00000 28 3S 0.00000 0.00000 0.04344 0.00000 0.00000 29 3PX 0.00000 0.02098 0.00000 0.00000 0.08217 30 3PY 0.00000 0.00000 -0.14688 0.00000 0.00000 31 3PZ -0.03705 0.00000 0.00000 0.04235 0.00000 32 4S 0.00000 0.00000 0.00988 0.00000 0.00000 33 4PX 0.00000 0.00883 0.00000 0.00000 0.04983 34 4PY 0.00000 0.00000 -0.08012 0.00000 0.00000 35 4PZ -0.02112 0.00000 0.00000 0.02443 0.00000 36 5D 0 0.00000 0.00000 -0.00193 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00075 0.00000 0.00000 -0.00064 0.00000 39 5D+2 0.00000 0.00000 -0.00327 0.00000 0.00000 40 5D-2 0.00000 -0.00195 0.00000 0.00000 0.00040 41 3 Cl 1S 0.00000 -0.00095 0.00000 0.00000 -0.00302 42 2S 0.00000 -0.00951 0.00000 0.00000 0.00869 43 2PX 0.00000 0.05127 0.00000 0.00000 -0.03154 44 2PY 0.00000 0.00000 -0.01009 0.00000 0.00000 45 2PZ 0.01461 0.00000 0.00000 -0.01578 0.00000 46 3S 0.00000 0.04344 0.00000 0.00000 -0.00773 47 3PX 0.00000 -0.14688 0.00000 0.00000 0.08575 48 3PY 0.00000 0.00000 0.02098 0.00000 0.00000 49 3PZ -0.03705 0.00000 0.00000 0.04235 0.00000 50 4S 0.00000 0.00988 0.00000 0.00000 -0.00485 51 4PX 0.00000 -0.08012 0.00000 0.00000 0.04846 52 4PY 0.00000 0.00000 0.00883 0.00000 0.00000 53 4PZ -0.02112 0.00000 0.00000 0.02443 0.00000 54 5D 0 0.00000 -0.00193 0.00000 0.00000 0.00051 55 5D+1 -0.00075 0.00000 0.00000 -0.00064 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00327 0.00000 0.00000 -0.00212 58 5D-2 0.00000 0.00000 -0.00195 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00095 0.00000 0.00000 0.00302 60 2S 0.00000 0.00951 0.00000 0.00000 -0.00869 61 2PX 0.00000 0.05127 0.00000 0.00000 -0.03154 62 2PY 0.00000 0.00000 -0.01009 0.00000 0.00000 63 2PZ 0.01461 0.00000 0.00000 -0.01578 0.00000 64 3S 0.00000 -0.04344 0.00000 0.00000 0.00773 65 3PX 0.00000 -0.14688 0.00000 0.00000 0.08575 66 3PY 0.00000 0.00000 0.02098 0.00000 0.00000 67 3PZ -0.03705 0.00000 0.00000 0.04235 0.00000 68 4S 0.00000 -0.00988 0.00000 0.00000 0.00485 69 4PX 0.00000 -0.08012 0.00000 0.00000 0.04846 70 4PY 0.00000 0.00000 0.00883 0.00000 0.00000 71 4PZ -0.02112 0.00000 0.00000 0.02443 0.00000 72 5D 0 0.00000 0.00193 0.00000 0.00000 -0.00051 73 5D+1 0.00075 0.00000 0.00000 0.00064 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 -0.00327 0.00000 0.00000 0.00212 76 5D-2 0.00000 0.00000 0.00195 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00095 0.00000 0.00000 78 2S 0.00000 0.00000 0.00951 0.00000 0.00000 79 2PX 0.00000 -0.01009 0.00000 0.00000 -0.02916 80 2PY 0.00000 0.00000 0.05127 0.00000 0.00000 81 2PZ 0.01461 0.00000 0.00000 -0.01578 0.00000 82 3S 0.00000 0.00000 -0.04344 0.00000 0.00000 83 3PX 0.00000 0.02098 0.00000 0.00000 0.08217 84 3PY 0.00000 0.00000 -0.14688 0.00000 0.00000 85 3PZ -0.03705 0.00000 0.00000 0.04235 0.00000 86 4S 0.00000 0.00000 -0.00988 0.00000 0.00000 87 4PX 0.00000 0.00883 0.00000 0.00000 0.04983 88 4PY 0.00000 0.00000 -0.08012 0.00000 0.00000 89 4PZ -0.02112 0.00000 0.00000 0.02443 0.00000 90 5D 0 0.00000 0.00000 0.00193 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00075 0.00000 0.00000 0.00064 0.00000 93 5D+2 0.00000 0.00000 0.00327 0.00000 0.00000 94 5D-2 0.00000 0.00195 0.00000 0.00000 -0.00040 11 12 13 14 15 11 6PY 0.02739 12 6PZ 0.00000 0.01364 13 7D 0 0.00000 0.00000 1.44929 14 7D+1 0.00000 0.00000 0.00000 1.60579 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.60579 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 0.39006 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.41164 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.41164 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 Cl 1S -0.00302 0.00000 -0.00176 0.00000 0.00000 24 2S 0.00869 0.00000 0.00515 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY -0.03154 0.00000 -0.02834 0.00000 0.00000 27 2PZ 0.00000 -0.01994 0.00000 0.00000 0.03644 28 3S -0.00773 0.00000 -0.02083 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.08575 0.00000 0.07093 0.00000 0.00000 31 3PZ 0.00000 0.05545 0.00000 0.00000 -0.09827 32 4S -0.00485 0.00000 0.04172 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY 0.04846 0.00000 -0.01275 0.00000 0.00000 35 4PZ 0.00000 0.03197 0.00000 0.00000 -0.12321 36 5D 0 0.00051 0.00000 0.01531 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00698 0.00000 38 5D-1 0.00000 -0.00081 0.00000 0.00000 -0.03899 39 5D+2 0.00212 0.00000 0.01426 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.00176 0.00000 0.00000 42 2S 0.00000 0.00000 0.00515 0.00000 0.00000 43 2PX 0.00000 0.00000 -0.02834 0.00000 0.00000 44 2PY -0.02916 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 -0.01994 0.00000 0.03644 0.00000 46 3S 0.00000 0.00000 -0.02083 0.00000 0.00000 47 3PX 0.00000 0.00000 0.07093 0.00000 0.00000 48 3PY 0.08217 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.05545 0.00000 -0.09827 0.00000 50 4S 0.00000 0.00000 0.04172 0.00000 0.00000 51 4PX 0.00000 0.00000 -0.01275 0.00000 0.00000 52 4PY 0.04983 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.03197 0.00000 -0.12321 0.00000 54 5D 0 0.00000 0.00000 0.01531 0.00000 0.00000 55 5D+1 0.00000 -0.00081 0.00000 -0.03899 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00698 57 5D+2 0.00000 0.00000 -0.01426 0.00000 0.00000 58 5D-2 0.00040 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 -0.00176 0.00000 0.00000 60 2S 0.00000 0.00000 0.00515 0.00000 0.00000 61 2PX 0.00000 0.00000 0.02834 0.00000 0.00000 62 2PY -0.02916 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 -0.01994 0.00000 -0.03644 0.00000 64 3S 0.00000 0.00000 -0.02083 0.00000 0.00000 65 3PX 0.00000 0.00000 -0.07093 0.00000 0.00000 66 3PY 0.08217 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.05545 0.00000 0.09827 0.00000 68 4S 0.00000 0.00000 0.04172 0.00000 0.00000 69 4PX 0.00000 0.00000 0.01275 0.00000 0.00000 70 4PY 0.04983 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.03197 0.00000 0.12321 0.00000 72 5D 0 0.00000 0.00000 0.01531 0.00000 0.00000 73 5D+1 0.00000 0.00081 0.00000 -0.03899 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00698 75 5D+2 0.00000 0.00000 -0.01426 0.00000 0.00000 76 5D-2 -0.00040 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00302 0.00000 -0.00176 0.00000 0.00000 78 2S -0.00869 0.00000 0.00515 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY -0.03154 0.00000 0.02834 0.00000 0.00000 81 2PZ 0.00000 -0.01994 0.00000 0.00000 -0.03644 82 3S 0.00773 0.00000 -0.02083 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.08575 0.00000 -0.07093 0.00000 0.00000 85 3PZ 0.00000 0.05545 0.00000 0.00000 0.09827 86 4S 0.00485 0.00000 0.04172 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.04846 0.00000 0.01275 0.00000 0.00000 89 4PZ 0.00000 0.03197 0.00000 0.00000 0.12321 90 5D 0 -0.00051 0.00000 0.01531 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00698 0.00000 92 5D-1 0.00000 0.00081 0.00000 0.00000 -0.03899 93 5D+2 -0.00212 0.00000 0.01426 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7D+2 0.58007 17 7D-2 0.00000 1.63389 18 8D 0 0.00000 0.00000 0.10669 19 8D+1 0.00000 0.00000 0.00000 0.10558 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10558 21 8D+2 0.17917 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.43148 0.00000 0.00000 0.00000 23 2 Cl 1S -0.00248 0.00000 0.00093 0.00000 0.00000 24 2S 0.00908 0.00000 0.00132 0.00000 0.00000 25 2PX 0.00000 0.02996 0.00000 0.00000 0.00000 26 2PY -0.11358 0.00000 -0.01250 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00915 28 3S -0.02833 0.00000 -0.01678 0.00000 0.00000 29 3PX 0.00000 -0.07873 0.00000 0.00000 0.00000 30 3PY 0.28612 0.00000 0.02745 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02010 32 4S 0.06686 0.00000 0.01018 0.00000 0.00000 33 4PX 0.00000 -0.12246 0.00000 0.00000 0.00000 34 4PY 0.11472 0.00000 -0.00017 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02848 36 5D 0 0.00819 0.00000 0.00435 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00180 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 -0.01001 39 5D+2 0.01689 0.00000 0.00426 0.00000 0.00000 40 5D-2 0.00000 -0.03412 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00248 0.00000 0.00093 0.00000 0.00000 42 2S -0.00908 0.00000 0.00132 0.00000 0.00000 43 2PX 0.11358 0.00000 -0.01250 0.00000 0.00000 44 2PY 0.00000 0.02996 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00915 0.00000 46 3S 0.02833 0.00000 -0.01678 0.00000 0.00000 47 3PX -0.28612 0.00000 0.02745 0.00000 0.00000 48 3PY 0.00000 -0.07873 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.02010 0.00000 50 4S -0.06686 0.00000 0.01018 0.00000 0.00000 51 4PX -0.11472 0.00000 -0.00017 0.00000 0.00000 52 4PY 0.00000 -0.12246 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 -0.02848 0.00000 54 5D 0 -0.00819 0.00000 0.00435 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 -0.01001 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00180 57 5D+2 0.01689 0.00000 -0.00426 0.00000 0.00000 58 5D-2 0.00000 -0.03412 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00248 0.00000 0.00093 0.00000 0.00000 60 2S -0.00908 0.00000 0.00132 0.00000 0.00000 61 2PX -0.11358 0.00000 0.01250 0.00000 0.00000 62 2PY 0.00000 -0.02996 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.00915 0.00000 64 3S 0.02833 0.00000 -0.01678 0.00000 0.00000 65 3PX 0.28612 0.00000 -0.02745 0.00000 0.00000 66 3PY 0.00000 0.07873 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.02010 0.00000 68 4S -0.06686 0.00000 0.01018 0.00000 0.00000 69 4PX 0.11472 0.00000 0.00017 0.00000 0.00000 70 4PY 0.00000 0.12246 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.02848 0.00000 72 5D 0 -0.00819 0.00000 0.00435 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 -0.01001 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00180 75 5D+2 0.01689 0.00000 -0.00426 0.00000 0.00000 76 5D-2 0.00000 -0.03412 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00248 0.00000 0.00093 0.00000 0.00000 78 2S 0.00908 0.00000 0.00132 0.00000 0.00000 79 2PX 0.00000 -0.02996 0.00000 0.00000 0.00000 80 2PY 0.11358 0.00000 0.01250 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00915 82 3S -0.02833 0.00000 -0.01678 0.00000 0.00000 83 3PX 0.00000 0.07873 0.00000 0.00000 0.00000 84 3PY -0.28612 0.00000 -0.02745 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.02010 86 4S 0.06686 0.00000 0.01018 0.00000 0.00000 87 4PX 0.00000 0.12246 0.00000 0.00000 0.00000 88 4PY -0.11472 0.00000 0.00017 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.02848 90 5D 0 0.00819 0.00000 0.00435 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00180 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 -0.01001 93 5D+2 0.01689 0.00000 0.00426 0.00000 0.00000 94 5D-2 0.00000 -0.03412 0.00000 0.00000 0.00000 21 22 23 24 25 21 8D+2 0.05701 22 8D-2 0.00000 0.11395 23 2 Cl 1S -0.00135 0.00000 2.16350 24 2S 0.00978 0.00000 -0.62679 2.40667 25 2PX 0.00000 0.00807 0.00000 0.00000 2.12065 26 2PY -0.04101 0.00000 -0.00210 0.00998 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.02982 0.00000 0.09324 -0.48972 0.00000 29 3PX 0.00000 -0.01990 0.00000 0.00000 -0.33933 30 3PY 0.08623 0.00000 0.00545 -0.02536 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.01169 0.00000 0.07799 -0.30156 0.00000 33 4PX 0.00000 -0.03180 0.00000 0.00000 -0.25525 34 4PY 0.03355 0.00000 0.00090 -0.01993 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00258 0.00000 -0.00089 0.00325 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00535 0.00000 -0.00177 0.00680 0.00000 40 5D-2 0.00000 -0.00902 0.00000 0.00000 0.00102 41 3 Cl 1S 0.00135 0.00000 -0.00010 0.00040 0.00124 42 2S -0.00978 0.00000 0.00040 -0.00182 -0.00588 43 2PX 0.04101 0.00000 -0.00036 0.00197 0.00414 44 2PY 0.00000 0.00807 0.00124 -0.00588 -0.00641 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.02982 0.00000 -0.00111 0.00434 0.01184 47 3PX -0.08623 0.00000 0.00086 -0.00483 -0.01148 48 3PY 0.00000 -0.01990 -0.00312 0.01464 0.01758 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.01169 0.00000 0.00151 -0.00271 0.01901 51 4PX -0.03355 0.00000 0.00002 -0.00133 -0.01056 52 4PY 0.00000 -0.03180 -0.00243 0.01174 0.00916 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 -0.00258 0.00000 -0.00004 0.00013 0.00069 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00535 0.00000 0.00004 -0.00007 0.00131 58 5D-2 0.00000 -0.00902 -0.00013 0.00035 0.00069 59 4 Cl 1S 0.00135 0.00000 -0.00010 0.00040 -0.00124 60 2S -0.00978 0.00000 0.00040 -0.00182 0.00588 61 2PX -0.04101 0.00000 0.00036 -0.00197 0.00414 62 2PY 0.00000 -0.00807 0.00124 -0.00588 0.00641 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.02982 0.00000 -0.00111 0.00434 -0.01184 65 3PX 0.08623 0.00000 -0.00086 0.00483 -0.01148 66 3PY 0.00000 0.01990 -0.00312 0.01464 -0.01758 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.01169 0.00000 0.00151 -0.00271 -0.01901 69 4PX 0.03355 0.00000 -0.00002 0.00133 -0.01056 70 4PY 0.00000 0.03180 -0.00243 0.01174 -0.00916 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 -0.00258 0.00000 -0.00004 0.00013 -0.00069 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00535 0.00000 0.00004 -0.00007 -0.00131 76 5D-2 0.00000 -0.00902 0.00013 -0.00035 0.00069 77 5 Cl 1S -0.00135 0.00000 -0.00001 0.00024 0.00000 78 2S 0.00978 0.00000 0.00024 -0.00165 0.00000 79 2PX 0.00000 -0.00807 0.00000 0.00000 -0.00251 80 2PY 0.04101 0.00000 0.00176 -0.00932 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.02982 0.00000 0.00043 0.00000 0.00000 83 3PX 0.00000 0.01990 0.00000 0.00000 0.00631 84 3PY -0.08623 0.00000 -0.00444 0.02293 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.01169 0.00000 -0.00210 0.00791 0.00000 87 4PX 0.00000 0.03180 0.00000 0.00000 0.00856 88 4PY -0.03355 0.00000 -0.00319 0.01616 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00258 0.00000 0.00006 -0.00048 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00535 0.00000 0.00020 -0.00118 0.00000 94 5D-2 0.00000 -0.00902 0.00000 0.00000 -0.00134 26 27 28 29 30 26 2PY 2.08814 27 2PZ 0.00000 2.11772 28 3S -0.01580 0.00000 1.12738 29 3PX 0.00000 0.00000 0.00000 1.00522 30 3PY -0.25408 0.00000 0.03176 0.00000 0.78639 31 3PZ 0.00000 -0.33078 0.00000 0.00000 0.00000 32 4S -0.04808 0.00000 0.48507 0.00000 0.12524 33 4PX 0.00000 0.00000 0.00000 0.60244 0.00000 34 4PY -0.17993 0.00000 0.05957 0.00000 0.40204 35 4PZ 0.00000 -0.25461 0.00000 0.00000 0.00000 36 5D 0 -0.00496 0.00000 -0.00599 0.00000 0.01292 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00149 0.00000 0.00000 0.00000 39 5D+2 -0.00913 0.00000 -0.01287 0.00000 0.02396 40 5D-2 0.00000 0.00000 0.00000 -0.00306 0.00000 41 3 Cl 1S -0.00036 0.00000 -0.00111 -0.00312 0.00086 42 2S 0.00197 0.00000 0.00434 0.01464 -0.00483 43 2PX 0.00421 0.00000 -0.00289 -0.01094 -0.01028 44 2PY 0.00414 0.00000 0.01184 0.01758 -0.01148 45 2PZ 0.00000 -0.00452 0.00000 0.00000 0.00000 46 3S -0.00289 0.00000 -0.00669 -0.03171 0.00800 47 3PX -0.01028 0.00000 0.00800 0.03185 0.02355 48 3PY -0.01094 0.00000 -0.03171 -0.04989 0.03185 49 3PZ 0.00000 0.01153 0.00000 0.00000 0.00000 50 4S -0.00450 0.00000 -0.00262 -0.04569 0.01504 51 4PX -0.00886 0.00000 0.00319 0.02226 0.02006 52 4PY -0.01158 0.00000 -0.02557 -0.02095 0.02816 53 4PZ 0.00000 0.01046 0.00000 0.00000 0.00000 54 5D 0 -0.00005 0.00000 -0.00037 -0.00214 0.00015 55 5D+1 0.00000 0.00090 0.00000 0.00000 0.00000 56 5D-1 0.00000 -0.00039 0.00000 0.00000 0.00000 57 5D+2 -0.00035 0.00000 0.00003 -0.00326 0.00161 58 5D-2 -0.00210 0.00000 -0.00034 -0.00204 0.00539 59 4 Cl 1S -0.00036 0.00000 -0.00111 0.00312 0.00086 60 2S 0.00197 0.00000 0.00434 -0.01464 -0.00483 61 2PX -0.00421 0.00000 0.00289 -0.01094 0.01028 62 2PY 0.00414 0.00000 0.01184 -0.01758 -0.01148 63 2PZ 0.00000 -0.00452 0.00000 0.00000 0.00000 64 3S -0.00289 0.00000 -0.00669 0.03171 0.00800 65 3PX 0.01028 0.00000 -0.00800 0.03185 -0.02355 66 3PY -0.01094 0.00000 -0.03171 0.04989 0.03185 67 3PZ 0.00000 0.01153 0.00000 0.00000 0.00000 68 4S -0.00450 0.00000 -0.00262 0.04569 0.01504 69 4PX 0.00886 0.00000 -0.00319 0.02226 -0.02006 70 4PY -0.01158 0.00000 -0.02557 0.02095 0.02816 71 4PZ 0.00000 0.01046 0.00000 0.00000 0.00000 72 5D 0 -0.00005 0.00000 -0.00037 0.00214 0.00015 73 5D+1 0.00000 -0.00090 0.00000 0.00000 0.00000 74 5D-1 0.00000 -0.00039 0.00000 0.00000 0.00000 75 5D+2 -0.00035 0.00000 0.00003 0.00326 0.00161 76 5D-2 0.00210 0.00000 0.00034 -0.00204 -0.00539 77 5 Cl 1S -0.00176 0.00000 0.00043 0.00000 0.00444 78 2S 0.00932 0.00000 0.00000 0.00000 -0.02293 79 2PX 0.00000 0.00000 0.00000 0.00631 0.00000 80 2PY 0.02521 0.00000 0.01226 0.00000 -0.06406 81 2PZ 0.00000 -0.00315 0.00000 0.00000 0.00000 82 3S -0.01226 0.00000 0.00190 0.00000 0.03375 83 3PX 0.00000 0.00000 0.00000 -0.01542 0.00000 84 3PY -0.06406 0.00000 -0.03375 0.00000 0.16319 85 3PZ 0.00000 0.00787 0.00000 0.00000 0.00000 86 4S -0.03885 0.00000 -0.01425 0.00000 0.08231 87 4PX 0.00000 0.00000 0.00000 -0.02256 0.00000 88 4PY -0.05476 0.00000 -0.02810 0.00000 0.12640 89 4PZ 0.00000 0.00984 0.00000 0.00000 0.00000 90 5D 0 -0.00102 0.00000 0.00071 0.00000 0.00329 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 -0.00177 0.00000 0.00000 0.00000 93 5D+2 -0.00166 0.00000 0.00178 0.00000 0.00547 94 5D-2 0.00000 0.00000 0.00000 0.00363 0.00000 31 32 33 34 35 31 3PZ 0.97995 32 4S 0.00000 0.24347 33 4PX 0.00000 0.00000 0.36631 34 4PY 0.00000 0.07511 0.00000 0.21315 35 4PZ 0.59976 0.00000 0.00000 0.00000 0.37122 36 5D 0 0.00000 0.00041 0.00000 0.00555 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 -0.00391 0.00000 0.00000 0.00000 -0.00077 39 5D+2 0.00000 -0.00084 0.00000 0.01072 0.00000 40 5D-2 0.00000 0.00000 -0.00015 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00151 -0.00243 0.00002 0.00000 42 2S 0.00000 -0.00271 0.01174 -0.00133 0.00000 43 2PX 0.00000 -0.00450 -0.01158 -0.00886 0.00000 44 2PY 0.00000 0.01901 0.00916 -0.01056 0.00000 45 2PZ 0.01153 0.00000 0.00000 0.00000 0.01046 46 3S 0.00000 -0.00262 -0.02557 0.00319 0.00000 47 3PX 0.00000 0.01504 0.02816 0.02006 0.00000 48 3PY 0.00000 -0.04569 -0.02095 0.02226 0.00000 49 3PZ -0.02931 0.00000 0.00000 0.00000 -0.02732 50 4S 0.00000 0.00538 -0.02945 0.00798 0.00000 51 4PX 0.00000 0.00798 0.01825 0.01456 0.00000 52 4PY 0.00000 -0.02945 -0.00374 0.01825 0.00000 53 4PZ -0.02732 0.00000 0.00000 0.00000 -0.02219 54 5D 0 0.00000 0.00029 -0.00111 -0.00012 0.00000 55 5D+1 -0.00222 0.00000 0.00000 0.00000 -0.00124 56 5D-1 0.00098 0.00000 0.00000 0.00000 0.00034 57 5D+2 0.00000 0.00002 -0.00218 0.00058 0.00000 58 5D-2 0.00000 0.00033 0.00031 0.00296 0.00000 59 4 Cl 1S 0.00000 0.00151 0.00243 0.00002 0.00000 60 2S 0.00000 -0.00271 -0.01174 -0.00133 0.00000 61 2PX 0.00000 0.00450 -0.01158 0.00886 0.00000 62 2PY 0.00000 0.01901 -0.00916 -0.01056 0.00000 63 2PZ 0.01153 0.00000 0.00000 0.00000 0.01046 64 3S 0.00000 -0.00262 0.02557 0.00319 0.00000 65 3PX 0.00000 -0.01504 0.02816 -0.02006 0.00000 66 3PY 0.00000 -0.04569 0.02095 0.02226 0.00000 67 3PZ -0.02931 0.00000 0.00000 0.00000 -0.02732 68 4S 0.00000 0.00538 0.02945 0.00798 0.00000 69 4PX 0.00000 -0.00798 0.01825 -0.01456 0.00000 70 4PY 0.00000 -0.02945 0.00374 0.01825 0.00000 71 4PZ -0.02732 0.00000 0.00000 0.00000 -0.02219 72 5D 0 0.00000 0.00029 0.00111 -0.00012 0.00000 73 5D+1 0.00222 0.00000 0.00000 0.00000 0.00124 74 5D-1 0.00098 0.00000 0.00000 0.00000 0.00034 75 5D+2 0.00000 0.00002 0.00218 0.00058 0.00000 76 5D-2 0.00000 -0.00033 0.00031 -0.00296 0.00000 77 5 Cl 1S 0.00000 -0.00210 0.00000 0.00319 0.00000 78 2S 0.00000 0.00791 0.00000 -0.01616 0.00000 79 2PX 0.00000 0.00000 0.00856 0.00000 0.00000 80 2PY 0.00000 0.03885 0.00000 -0.05476 0.00000 81 2PZ 0.00787 0.00000 0.00000 0.00000 0.00984 82 3S 0.00000 -0.01425 0.00000 0.02810 0.00000 83 3PX 0.00000 0.00000 -0.02256 0.00000 0.00000 84 3PY 0.00000 -0.08231 0.00000 0.12640 0.00000 85 3PZ -0.01917 0.00000 0.00000 0.00000 -0.02557 86 4S 0.00000 0.01144 0.00000 0.03821 0.00000 87 4PX 0.00000 0.00000 -0.02469 0.00000 0.00000 88 4PY 0.00000 -0.03821 0.00000 0.08372 0.00000 89 4PZ -0.02557 0.00000 0.00000 0.00000 -0.02633 90 5D 0 0.00000 0.00264 0.00000 0.00043 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00486 0.00000 0.00000 0.00000 0.00438 93 5D+2 0.00000 0.00522 0.00000 0.00076 0.00000 94 5D-2 0.00000 0.00000 0.00353 0.00000 0.00000 36 37 38 39 40 36 5D 0 0.00045 37 5D+1 0.00000 0.00003 38 5D-1 0.00000 0.00000 0.00101 39 5D+2 0.00067 0.00000 0.00000 0.00120 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00084 41 3 Cl 1S -0.00004 0.00000 0.00000 -0.00004 -0.00013 42 2S 0.00013 0.00000 0.00000 0.00007 0.00035 43 2PX -0.00005 0.00000 0.00000 0.00035 -0.00210 44 2PY 0.00069 0.00000 0.00000 -0.00131 0.00069 45 2PZ 0.00000 -0.00039 0.00090 0.00000 0.00000 46 3S -0.00037 0.00000 0.00000 -0.00003 -0.00034 47 3PX 0.00015 0.00000 0.00000 -0.00161 0.00539 48 3PY -0.00214 0.00000 0.00000 0.00326 -0.00204 49 3PZ 0.00000 0.00098 -0.00222 0.00000 0.00000 50 4S 0.00029 0.00000 0.00000 -0.00002 0.00033 51 4PX -0.00012 0.00000 0.00000 -0.00058 0.00296 52 4PY -0.00111 0.00000 0.00000 0.00218 0.00031 53 4PZ 0.00000 0.00034 -0.00124 0.00000 0.00000 54 5D 0 0.00013 0.00000 0.00000 0.00005 0.00008 55 5D+1 0.00000 -0.00017 0.00004 0.00000 0.00000 56 5D-1 0.00000 0.00000 -0.00017 0.00000 0.00000 57 5D+2 -0.00005 0.00000 0.00000 0.00011 -0.00010 58 5D-2 0.00008 0.00000 0.00000 0.00010 0.00074 59 4 Cl 1S -0.00004 0.00000 0.00000 -0.00004 0.00013 60 2S 0.00013 0.00000 0.00000 0.00007 -0.00035 61 2PX 0.00005 0.00000 0.00000 -0.00035 -0.00210 62 2PY 0.00069 0.00000 0.00000 -0.00131 -0.00069 63 2PZ 0.00000 0.00039 0.00090 0.00000 0.00000 64 3S -0.00037 0.00000 0.00000 -0.00003 0.00034 65 3PX -0.00015 0.00000 0.00000 0.00161 0.00539 66 3PY -0.00214 0.00000 0.00000 0.00326 0.00204 67 3PZ 0.00000 -0.00098 -0.00222 0.00000 0.00000 68 4S 0.00029 0.00000 0.00000 -0.00002 -0.00033 69 4PX 0.00012 0.00000 0.00000 0.00058 0.00296 70 4PY -0.00111 0.00000 0.00000 0.00218 -0.00031 71 4PZ 0.00000 -0.00034 -0.00124 0.00000 0.00000 72 5D 0 0.00013 0.00000 0.00000 0.00005 -0.00008 73 5D+1 0.00000 -0.00017 -0.00004 0.00000 0.00000 74 5D-1 0.00000 0.00000 -0.00017 0.00000 0.00000 75 5D+2 -0.00005 0.00000 0.00000 0.00011 0.00010 76 5D-2 -0.00008 0.00000 0.00000 -0.00010 0.00074 77 5 Cl 1S 0.00006 0.00000 0.00000 0.00020 0.00000 78 2S -0.00048 0.00000 0.00000 -0.00118 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00134 80 2PY 0.00102 0.00000 0.00000 0.00166 0.00000 81 2PZ 0.00000 0.00000 0.00177 0.00000 0.00000 82 3S 0.00071 0.00000 0.00000 0.00178 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 -0.00363 84 3PY -0.00329 0.00000 0.00000 -0.00547 0.00000 85 3PZ 0.00000 0.00000 -0.00486 0.00000 0.00000 86 4S 0.00264 0.00000 0.00000 0.00522 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 -0.00353 88 4PY -0.00043 0.00000 0.00000 -0.00076 0.00000 89 4PZ 0.00000 0.00000 -0.00438 0.00000 0.00000 90 5D 0 0.00027 0.00000 0.00000 0.00040 0.00000 91 5D+1 0.00000 0.00003 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00090 0.00000 0.00000 93 5D+2 0.00040 0.00000 0.00000 0.00059 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00065 41 42 43 44 45 41 3 Cl 1S 2.16350 42 2S -0.62679 2.40667 43 2PX -0.00210 0.00998 2.08814 44 2PY 0.00000 0.00000 0.00000 2.12065 45 2PZ 0.00000 0.00000 0.00000 0.00000 2.11772 46 3S 0.09324 -0.48972 -0.01580 0.00000 0.00000 47 3PX 0.00545 -0.02536 -0.25408 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 -0.33933 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.33078 50 4S 0.07799 -0.30156 -0.04808 0.00000 0.00000 51 4PX 0.00090 -0.01993 -0.17993 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 -0.25525 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 -0.25461 54 5D 0 -0.00089 0.00325 -0.00496 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00149 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00177 -0.00680 0.00913 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00102 0.00000 59 4 Cl 1S -0.00001 0.00024 -0.00176 0.00000 0.00000 60 2S 0.00024 -0.00165 0.00932 0.00000 0.00000 61 2PX 0.00176 -0.00932 0.02521 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 -0.00251 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00315 64 3S 0.00043 0.00000 -0.01226 0.00000 0.00000 65 3PX -0.00444 0.02293 -0.06406 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00631 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00787 68 4S -0.00210 0.00791 -0.03885 0.00000 0.00000 69 4PX -0.00319 0.01616 -0.05476 0.00000 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00856 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00984 72 5D 0 0.00006 -0.00048 -0.00102 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00177 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00020 0.00118 0.00166 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 -0.00134 0.00000 77 5 Cl 1S -0.00010 0.00040 -0.00036 -0.00124 0.00000 78 2S 0.00040 -0.00182 0.00197 0.00588 0.00000 79 2PX 0.00124 -0.00588 0.00414 0.00641 0.00000 80 2PY 0.00036 -0.00197 -0.00421 0.00414 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00452 82 3S -0.00111 0.00434 -0.00289 -0.01184 0.00000 83 3PX -0.00312 0.01464 -0.01094 -0.01758 0.00000 84 3PY -0.00086 0.00483 0.01028 -0.01148 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.01153 86 4S 0.00151 -0.00271 -0.00450 -0.01901 0.00000 87 4PX -0.00243 0.01174 -0.01158 -0.00916 0.00000 88 4PY -0.00002 0.00133 0.00886 -0.01056 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.01046 90 5D 0 -0.00004 0.00013 -0.00005 -0.00069 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00039 92 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00090 93 5D+2 -0.00004 0.00007 0.00035 0.00131 0.00000 94 5D-2 0.00013 -0.00035 0.00210 0.00069 0.00000 46 47 48 49 50 46 3S 1.12738 47 3PX 0.03176 0.78639 48 3PY 0.00000 0.00000 1.00522 49 3PZ 0.00000 0.00000 0.00000 0.97995 50 4S 0.48507 0.12524 0.00000 0.00000 0.24347 51 4PX 0.05957 0.40204 0.00000 0.00000 0.07511 52 4PY 0.00000 0.00000 0.60244 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.59976 0.00000 54 5D 0 -0.00599 0.01292 0.00000 0.00000 0.00041 55 5D+1 0.00000 0.00000 0.00000 -0.00391 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.01287 -0.02396 0.00000 0.00000 0.00084 58 5D-2 0.00000 0.00000 -0.00306 0.00000 0.00000 59 4 Cl 1S 0.00043 0.00444 0.00000 0.00000 -0.00210 60 2S 0.00000 -0.02293 0.00000 0.00000 0.00791 61 2PX 0.01226 -0.06406 0.00000 0.00000 0.03885 62 2PY 0.00000 0.00000 0.00631 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00787 0.00000 64 3S 0.00190 0.03375 0.00000 0.00000 -0.01425 65 3PX -0.03375 0.16319 0.00000 0.00000 -0.08231 66 3PY 0.00000 0.00000 -0.01542 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 -0.01917 0.00000 68 4S -0.01425 0.08231 0.00000 0.00000 0.01144 69 4PX -0.02810 0.12640 0.00000 0.00000 -0.03821 70 4PY 0.00000 0.00000 -0.02256 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 -0.02557 0.00000 72 5D 0 0.00071 0.00329 0.00000 0.00000 0.00264 73 5D+1 0.00000 0.00000 0.00000 0.00486 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00178 -0.00547 0.00000 0.00000 -0.00522 76 5D-2 0.00000 0.00000 0.00363 0.00000 0.00000 77 5 Cl 1S -0.00111 0.00086 0.00312 0.00000 0.00151 78 2S 0.00434 -0.00483 -0.01464 0.00000 -0.00271 79 2PX 0.01184 -0.01148 -0.01758 0.00000 0.01901 80 2PY 0.00289 0.01028 -0.01094 0.00000 0.00450 81 2PZ 0.00000 0.00000 0.00000 0.01153 0.00000 82 3S -0.00669 0.00800 0.03171 0.00000 -0.00262 83 3PX -0.03171 0.03185 0.04989 0.00000 -0.04569 84 3PY -0.00800 -0.02355 0.03185 0.00000 -0.01504 85 3PZ 0.00000 0.00000 0.00000 -0.02931 0.00000 86 4S -0.00262 0.01504 0.04569 0.00000 0.00538 87 4PX -0.02557 0.02816 0.02095 0.00000 -0.02945 88 4PY -0.00319 -0.02006 0.02226 0.00000 -0.00798 89 4PZ 0.00000 0.00000 0.00000 -0.02732 0.00000 90 5D 0 -0.00037 0.00015 0.00214 0.00000 0.00029 91 5D+1 0.00000 0.00000 0.00000 0.00098 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00222 0.00000 93 5D+2 -0.00003 -0.00161 -0.00326 0.00000 -0.00002 94 5D-2 0.00034 -0.00539 -0.00204 0.00000 -0.00033 51 52 53 54 55 51 4PX 0.21315 52 4PY 0.00000 0.36631 53 4PZ 0.00000 0.00000 0.37122 54 5D 0 0.00555 0.00000 0.00000 0.00045 55 5D+1 0.00000 0.00000 -0.00077 0.00000 0.00101 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 -0.01072 0.00000 0.00000 -0.00067 0.00000 58 5D-2 0.00000 -0.00015 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00319 0.00000 0.00000 0.00006 0.00000 60 2S -0.01616 0.00000 0.00000 -0.00048 0.00000 61 2PX -0.05476 0.00000 0.00000 0.00102 0.00000 62 2PY 0.00000 0.00856 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00984 0.00000 0.00177 64 3S 0.02810 0.00000 0.00000 0.00071 0.00000 65 3PX 0.12640 0.00000 0.00000 -0.00329 0.00000 66 3PY 0.00000 -0.02256 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.02557 0.00000 -0.00486 68 4S 0.03821 0.00000 0.00000 0.00264 0.00000 69 4PX 0.08372 0.00000 0.00000 -0.00043 0.00000 70 4PY 0.00000 -0.02469 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.02633 0.00000 -0.00438 72 5D 0 0.00043 0.00000 0.00000 0.00027 0.00000 73 5D+1 0.00000 0.00000 0.00438 0.00000 0.00090 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00076 0.00000 0.00000 -0.00040 0.00000 76 5D-2 0.00000 0.00353 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00002 0.00243 0.00000 -0.00004 0.00000 78 2S -0.00133 -0.01174 0.00000 0.00013 0.00000 79 2PX -0.01056 -0.00916 0.00000 0.00069 0.00000 80 2PY 0.00886 -0.01158 0.00000 0.00005 0.00000 81 2PZ 0.00000 0.00000 0.01046 0.00000 0.00090 82 3S 0.00319 0.02557 0.00000 -0.00037 0.00000 83 3PX 0.02226 0.02095 0.00000 -0.00214 0.00000 84 3PY -0.02006 0.02816 0.00000 -0.00015 0.00000 85 3PZ 0.00000 0.00000 -0.02732 0.00000 -0.00222 86 4S 0.00798 0.02945 0.00000 0.00029 0.00000 87 4PX 0.01825 0.00374 0.00000 -0.00111 0.00000 88 4PY -0.01456 0.01825 0.00000 0.00012 0.00000 89 4PZ 0.00000 0.00000 -0.02219 0.00000 -0.00124 90 5D 0 -0.00012 0.00111 0.00000 0.00013 0.00000 91 5D+1 0.00000 0.00000 0.00034 0.00000 -0.00017 92 5D-1 0.00000 0.00000 0.00124 0.00000 -0.00004 93 5D+2 -0.00058 -0.00218 0.00000 0.00005 0.00000 94 5D-2 -0.00296 0.00031 0.00000 -0.00008 0.00000 56 57 58 59 60 56 5D-1 0.00003 57 5D+2 0.00000 0.00120 58 5D-2 0.00000 0.00000 0.00084 59 4 Cl 1S 0.00000 -0.00020 0.00000 2.16350 60 2S 0.00000 0.00118 0.00000 -0.62679 2.40667 61 2PX 0.00000 -0.00166 0.00000 0.00210 -0.00998 62 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 -0.00178 0.00000 0.09324 -0.48972 65 3PX 0.00000 0.00547 0.00000 -0.00545 0.02536 66 3PY 0.00000 0.00000 -0.00363 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 -0.00522 0.00000 0.07799 -0.30156 69 4PX 0.00000 0.00076 0.00000 -0.00090 0.01993 70 4PY 0.00000 0.00000 -0.00353 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 -0.00040 0.00000 -0.00089 0.00325 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00003 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00059 0.00000 0.00177 -0.00680 76 5D-2 0.00000 0.00000 0.00065 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00004 0.00013 -0.00010 0.00040 78 2S 0.00000 -0.00007 -0.00035 0.00040 -0.00182 79 2PX 0.00000 0.00131 -0.00069 -0.00124 0.00588 80 2PY 0.00000 0.00035 -0.00210 0.00036 -0.00197 81 2PZ 0.00039 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00003 0.00034 -0.00111 0.00434 83 3PX 0.00000 -0.00326 0.00204 0.00312 -0.01464 84 3PY 0.00000 -0.00161 0.00539 -0.00086 0.00483 85 3PZ -0.00098 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00002 -0.00033 0.00151 -0.00271 87 4PX 0.00000 -0.00218 -0.00031 0.00243 -0.01174 88 4PY 0.00000 -0.00058 0.00296 -0.00002 0.00133 89 4PZ -0.00034 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 -0.00005 -0.00008 -0.00004 0.00013 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 -0.00017 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00011 -0.00010 -0.00004 0.00007 94 5D-2 0.00000 0.00010 0.00074 -0.00013 0.00035 61 62 63 64 65 61 2PX 2.08814 62 2PY 0.00000 2.12065 63 2PZ 0.00000 0.00000 2.11772 64 3S 0.01580 0.00000 0.00000 1.12738 65 3PX -0.25408 0.00000 0.00000 -0.03176 0.78639 66 3PY 0.00000 -0.33933 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.33078 0.00000 0.00000 68 4S 0.04808 0.00000 0.00000 0.48507 -0.12524 69 4PX -0.17993 0.00000 0.00000 -0.05957 0.40204 70 4PY 0.00000 -0.25525 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.25461 0.00000 0.00000 72 5D 0 0.00496 0.00000 0.00000 -0.00599 -0.01292 73 5D+1 0.00000 0.00000 -0.00149 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 -0.00913 0.00000 0.00000 0.01287 0.02396 76 5D-2 0.00000 -0.00102 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00036 -0.00124 0.00000 -0.00111 -0.00086 78 2S -0.00197 0.00588 0.00000 0.00434 0.00483 79 2PX 0.00414 -0.00641 0.00000 -0.01184 -0.01148 80 2PY 0.00421 0.00414 0.00000 0.00289 -0.01028 81 2PZ 0.00000 0.00000 -0.00452 0.00000 0.00000 82 3S 0.00289 -0.01184 0.00000 -0.00669 -0.00800 83 3PX -0.01094 0.01758 0.00000 0.03171 0.03185 84 3PY -0.01028 -0.01148 0.00000 -0.00800 0.02355 85 3PZ 0.00000 0.00000 0.01153 0.00000 0.00000 86 4S 0.00450 -0.01901 0.00000 -0.00262 -0.01504 87 4PX -0.01158 0.00916 0.00000 0.02557 0.02816 88 4PY -0.00886 -0.01056 0.00000 -0.00319 0.02006 89 4PZ 0.00000 0.00000 0.01046 0.00000 0.00000 90 5D 0 0.00005 -0.00069 0.00000 -0.00037 -0.00015 91 5D+1 0.00000 0.00000 0.00039 0.00000 0.00000 92 5D-1 0.00000 0.00000 -0.00090 0.00000 0.00000 93 5D+2 -0.00035 0.00131 0.00000 -0.00003 0.00161 94 5D-2 0.00210 -0.00069 0.00000 -0.00034 -0.00539 66 67 68 69 70 66 3PY 1.00522 67 3PZ 0.00000 0.97995 68 4S 0.00000 0.00000 0.24347 69 4PX 0.00000 0.00000 -0.07511 0.21315 70 4PY 0.60244 0.00000 0.00000 0.00000 0.36631 71 4PZ 0.00000 0.59976 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00041 -0.00555 0.00000 73 5D+1 0.00000 0.00391 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00084 0.01072 0.00000 76 5D-2 0.00306 0.00000 0.00000 0.00000 0.00015 77 5 Cl 1S 0.00312 0.00000 0.00151 -0.00002 0.00243 78 2S -0.01464 0.00000 -0.00271 0.00133 -0.01174 79 2PX 0.01758 0.00000 -0.01901 -0.01056 0.00916 80 2PY -0.01094 0.00000 0.00450 -0.00886 -0.01158 81 2PZ 0.00000 0.01153 0.00000 0.00000 0.00000 82 3S 0.03171 0.00000 -0.00262 -0.00319 0.02557 83 3PX -0.04989 0.00000 0.04569 0.02226 -0.02095 84 3PY 0.03185 0.00000 -0.01504 0.02006 0.02816 85 3PZ 0.00000 -0.02931 0.00000 0.00000 0.00000 86 4S 0.04569 0.00000 0.00538 -0.00798 0.02945 87 4PX -0.02095 0.00000 0.02945 0.01825 -0.00374 88 4PY 0.02226 0.00000 -0.00798 0.01456 0.01825 89 4PZ 0.00000 -0.02732 0.00000 0.00000 0.00000 90 5D 0 0.00214 0.00000 0.00029 0.00012 0.00111 91 5D+1 0.00000 -0.00098 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00222 0.00000 0.00000 0.00000 93 5D+2 -0.00326 0.00000 -0.00002 0.00058 -0.00218 94 5D-2 0.00204 0.00000 0.00033 -0.00296 -0.00031 71 72 73 74 75 71 4PZ 0.37122 72 5D 0 0.00000 0.00045 73 5D+1 0.00077 0.00000 0.00101 74 5D-1 0.00000 0.00000 0.00000 0.00003 75 5D+2 0.00000 -0.00067 0.00000 0.00000 0.00120 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 -0.00004 0.00000 0.00000 0.00004 78 2S 0.00000 0.00013 0.00000 0.00000 -0.00007 79 2PX 0.00000 -0.00069 0.00000 0.00000 -0.00131 80 2PY 0.00000 0.00005 0.00000 0.00000 0.00035 81 2PZ 0.01046 0.00000 -0.00090 0.00039 0.00000 82 3S 0.00000 -0.00037 0.00000 0.00000 0.00003 83 3PX 0.00000 0.00214 0.00000 0.00000 0.00326 84 3PY 0.00000 -0.00015 0.00000 0.00000 -0.00161 85 3PZ -0.02732 0.00000 0.00222 -0.00098 0.00000 86 4S 0.00000 0.00029 0.00000 0.00000 0.00002 87 4PX 0.00000 0.00111 0.00000 0.00000 0.00218 88 4PY 0.00000 0.00012 0.00000 0.00000 -0.00058 89 4PZ -0.02219 0.00000 0.00124 -0.00034 0.00000 90 5D 0 0.00000 0.00013 0.00000 0.00000 -0.00005 91 5D+1 -0.00034 0.00000 -0.00017 0.00000 0.00000 92 5D-1 0.00124 0.00000 0.00004 -0.00017 0.00000 93 5D+2 0.00000 0.00005 0.00000 0.00000 0.00011 94 5D-2 0.00000 0.00008 0.00000 0.00000 -0.00010 76 77 78 79 80 76 5D-2 0.00084 77 5 Cl 1S -0.00013 2.16350 78 2S 0.00035 -0.62679 2.40667 79 2PX -0.00069 0.00000 0.00000 2.12065 80 2PY 0.00210 0.00210 -0.00998 0.00000 2.08814 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00034 0.09324 -0.48972 0.00000 0.01580 83 3PX 0.00204 0.00000 0.00000 -0.33933 0.00000 84 3PY -0.00539 -0.00545 0.02536 0.00000 -0.25408 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00033 0.07799 -0.30156 0.00000 0.04808 87 4PX -0.00031 0.00000 0.00000 -0.25525 0.00000 88 4PY -0.00296 -0.00090 0.01993 0.00000 -0.17993 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00008 -0.00089 0.00325 0.00000 0.00496 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00010 -0.00177 0.00680 0.00000 0.00913 94 5D-2 0.00074 0.00000 0.00000 -0.00102 0.00000 81 82 83 84 85 81 2PZ 2.11772 82 3S 0.00000 1.12738 83 3PX 0.00000 0.00000 1.00522 84 3PY 0.00000 -0.03176 0.00000 0.78639 85 3PZ -0.33078 0.00000 0.00000 0.00000 0.97995 86 4S 0.00000 0.48507 0.00000 -0.12524 0.00000 87 4PX 0.00000 0.00000 0.60244 0.00000 0.00000 88 4PY 0.00000 -0.05957 0.00000 0.40204 0.00000 89 4PZ -0.25461 0.00000 0.00000 0.00000 0.59976 90 5D 0 0.00000 -0.00599 0.00000 -0.01292 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 -0.00149 0.00000 0.00000 0.00000 0.00391 93 5D+2 0.00000 -0.01287 0.00000 -0.02396 0.00000 94 5D-2 0.00000 0.00000 0.00306 0.00000 0.00000 86 87 88 89 90 86 4S 0.24347 87 4PX 0.00000 0.36631 88 4PY -0.07511 0.00000 0.21315 89 4PZ 0.00000 0.00000 0.00000 0.37122 90 5D 0 0.00041 0.00000 -0.00555 0.00000 0.00045 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00077 0.00000 93 5D+2 -0.00084 0.00000 -0.01072 0.00000 0.00067 94 5D-2 0.00000 0.00015 0.00000 0.00000 0.00000 91 92 93 94 91 5D+1 0.00003 92 5D-1 0.00000 0.00101 93 5D+2 0.00000 0.00000 0.00120 94 5D-2 0.00000 0.00000 0.00000 0.00084 Full Mulliken population analysis: 1 2 3 4 5 1 1 Pt 1S 0.07788 2 2S -0.04269 2.18218 3 3S 0.10776 -0.10048 0.28632 4 4PX 0.00000 0.00000 0.00000 2.03328 5 4PY 0.00000 0.00000 0.00000 0.00000 2.03328 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00854 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00854 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00135 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00135 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 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 24 2S -0.00003 0.00000 0.00035 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY -0.00015 0.00000 -0.00056 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00090 -0.00015 0.00477 0.00000 -0.00050 29 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 30 3PY 0.00912 -0.00136 0.01904 0.00000 -0.00281 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.00374 0.00305 -0.01362 0.00000 -0.00054 33 4PX 0.00000 0.00000 0.00000 -0.00028 0.00000 34 4PY 0.01744 -0.00796 0.03292 0.00000 -0.00919 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00004 0.00000 0.00001 0.00000 0.00001 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00015 -0.00001 0.00009 0.00000 0.00003 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 42 2S -0.00003 0.00000 0.00035 0.00000 0.00000 43 2PX -0.00015 0.00000 -0.00056 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00090 -0.00015 0.00477 -0.00050 0.00000 47 3PX 0.00912 -0.00136 0.01904 -0.00281 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.00374 0.00305 -0.01362 -0.00054 0.00000 51 4PX 0.01744 -0.00796 0.03292 -0.00919 0.00000 52 4PY 0.00000 0.00000 0.00000 0.00000 -0.00028 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00004 0.00000 0.00001 0.00001 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00015 -0.00001 0.00009 0.00003 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 60 2S -0.00003 0.00000 0.00035 0.00000 0.00000 61 2PX -0.00015 0.00000 -0.00056 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00090 -0.00015 0.00477 -0.00050 0.00000 65 3PX 0.00912 -0.00136 0.01904 -0.00281 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.00374 0.00305 -0.01362 -0.00054 0.00000 69 4PX 0.01744 -0.00796 0.03292 -0.00919 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 -0.00028 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00004 0.00000 0.00001 0.00001 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00015 -0.00001 0.00009 0.00003 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 78 2S -0.00003 0.00000 0.00035 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY -0.00015 0.00000 -0.00056 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00090 -0.00015 0.00477 0.00000 -0.00050 83 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 84 3PY 0.00912 -0.00136 0.01904 0.00000 -0.00281 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00374 0.00305 -0.01362 0.00000 -0.00054 87 4PX 0.00000 0.00000 0.00000 -0.00028 0.00000 88 4PY 0.01744 -0.00796 0.03292 0.00000 -0.00919 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00004 0.00000 0.00001 0.00000 0.00001 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00015 -0.00001 0.00009 0.00000 0.00003 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 1.99705 7 5PX 0.00000 0.05109 8 5PY 0.00000 0.00000 0.05109 9 5PZ 0.00316 0.00000 0.00000 0.00819 10 6PX 0.00000 -0.01427 0.00000 0.00000 0.02739 11 6PY 0.00000 0.00000 -0.01427 0.00000 0.00000 12 6PZ -0.00105 0.00000 0.00000 0.00676 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 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 24 2S 0.00000 0.00000 -0.00073 0.00000 0.00000 25 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00017 26 2PY 0.00000 0.00000 -0.00101 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 28 3S 0.00000 0.00000 0.01393 0.00000 0.00000 29 3PX 0.00000 0.00186 0.00000 0.00000 0.00663 30 3PY 0.00000 0.00000 0.03117 0.00000 0.00000 31 3PZ -0.00009 0.00000 0.00000 0.00375 0.00000 32 4S 0.00000 0.00000 0.00489 0.00000 0.00000 33 4PX 0.00000 0.00253 0.00000 0.00000 0.01461 34 4PY 0.00000 0.00000 0.03251 0.00000 0.00000 35 4PZ -0.00074 0.00000 0.00000 0.00700 0.00000 36 5D 0 0.00000 0.00000 0.00005 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00003 0.00000 39 5D+2 0.00000 0.00000 0.00013 0.00000 0.00000 40 5D-2 0.00000 0.00010 0.00000 0.00000 -0.00001 41 3 Cl 1S 0.00000 -0.00001 0.00000 0.00000 -0.00003 42 2S 0.00000 -0.00073 0.00000 0.00000 0.00060 43 2PX 0.00000 -0.00101 0.00000 0.00000 0.00004 44 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 46 3S 0.00000 0.01393 0.00000 0.00000 -0.00227 47 3PX 0.00000 0.03117 0.00000 0.00000 -0.00099 48 3PY 0.00000 0.00000 0.00186 0.00000 0.00000 49 3PZ -0.00009 0.00000 0.00000 0.00375 0.00000 50 4S 0.00000 0.00489 0.00000 0.00000 -0.00246 51 4PX 0.00000 0.03251 0.00000 0.00000 -0.00015 52 4PY 0.00000 0.00000 0.00253 0.00000 0.00000 53 4PZ -0.00074 0.00000 0.00000 0.00700 0.00000 54 5D 0 0.00000 0.00005 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00003 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00013 0.00000 0.00000 0.00001 58 5D-2 0.00000 0.00000 0.00010 0.00000 0.00000 59 4 Cl 1S 0.00000 -0.00001 0.00000 0.00000 -0.00003 60 2S 0.00000 -0.00073 0.00000 0.00000 0.00060 61 2PX 0.00000 -0.00101 0.00000 0.00000 0.00004 62 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 64 3S 0.00000 0.01393 0.00000 0.00000 -0.00227 65 3PX 0.00000 0.03117 0.00000 0.00000 -0.00099 66 3PY 0.00000 0.00000 0.00186 0.00000 0.00000 67 3PZ -0.00009 0.00000 0.00000 0.00375 0.00000 68 4S 0.00000 0.00489 0.00000 0.00000 -0.00246 69 4PX 0.00000 0.03251 0.00000 0.00000 -0.00015 70 4PY 0.00000 0.00000 0.00253 0.00000 0.00000 71 4PZ -0.00074 0.00000 0.00000 0.00700 0.00000 72 5D 0 0.00000 0.00005 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00003 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00013 0.00000 0.00000 0.00001 76 5D-2 0.00000 0.00000 0.00010 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2S 0.00000 0.00000 -0.00073 0.00000 0.00000 79 2PX 0.00000 -0.00007 0.00000 0.00000 -0.00017 80 2PY 0.00000 0.00000 -0.00101 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 82 3S 0.00000 0.00000 0.01393 0.00000 0.00000 83 3PX 0.00000 0.00186 0.00000 0.00000 0.00663 84 3PY 0.00000 0.00000 0.03117 0.00000 0.00000 85 3PZ -0.00009 0.00000 0.00000 0.00375 0.00000 86 4S 0.00000 0.00000 0.00489 0.00000 0.00000 87 4PX 0.00000 0.00253 0.00000 0.00000 0.01461 88 4PY 0.00000 0.00000 0.03251 0.00000 0.00000 89 4PZ -0.00074 0.00000 0.00000 0.00700 0.00000 90 5D 0 0.00000 0.00000 0.00005 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00003 0.00000 93 5D+2 0.00000 0.00000 0.00013 0.00000 0.00000 94 5D-2 0.00000 0.00010 0.00000 0.00000 -0.00001 11 12 13 14 15 11 6PY 0.02739 12 6PZ 0.00000 0.01364 13 7D 0 0.00000 0.00000 1.44929 14 7D+1 0.00000 0.00000 0.00000 1.60579 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.60579 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 0.16170 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.17065 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.17065 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 Cl 1S -0.00003 0.00000 0.00000 0.00000 0.00000 24 2S 0.00060 0.00000 0.00000 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00004 0.00000 -0.00003 0.00000 0.00000 27 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00001 28 3S -0.00227 0.00000 0.00039 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY -0.00099 0.00000 0.00245 0.00000 0.00000 31 3PZ 0.00000 0.00448 0.00000 0.00000 -0.00159 32 4S -0.00246 0.00000 -0.00152 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY -0.00015 0.00000 -0.00070 0.00000 0.00000 35 4PZ 0.00000 0.00938 0.00000 0.00000 -0.00898 36 5D 0 0.00000 0.00000 0.00021 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 38 5D-1 0.00000 0.00001 0.00000 0.00000 0.00067 39 5D+2 0.00001 0.00000 0.00030 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 44 2PY -0.00017 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 -0.00012 0.00000 0.00001 0.00000 46 3S 0.00000 0.00000 0.00039 0.00000 0.00000 47 3PX 0.00000 0.00000 0.00245 0.00000 0.00000 48 3PY 0.00663 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00448 0.00000 -0.00159 0.00000 50 4S 0.00000 0.00000 -0.00152 0.00000 0.00000 51 4PX 0.00000 0.00000 -0.00070 0.00000 0.00000 52 4PY 0.01461 0.00000 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00938 0.00000 -0.00898 0.00000 54 5D 0 0.00000 0.00000 0.00021 0.00000 0.00000 55 5D+1 0.00000 0.00001 0.00000 0.00067 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00001 57 5D+2 0.00000 0.00000 0.00030 0.00000 0.00000 58 5D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 62 2PY -0.00017 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 -0.00012 0.00000 0.00001 0.00000 64 3S 0.00000 0.00000 0.00039 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00245 0.00000 0.00000 66 3PY 0.00663 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00448 0.00000 -0.00159 0.00000 68 4S 0.00000 0.00000 -0.00152 0.00000 0.00000 69 4PX 0.00000 0.00000 -0.00070 0.00000 0.00000 70 4PY 0.01461 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00938 0.00000 -0.00898 0.00000 72 5D 0 0.00000 0.00000 0.00021 0.00000 0.00000 73 5D+1 0.00000 0.00001 0.00000 0.00067 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00001 75 5D+2 0.00000 0.00000 0.00030 0.00000 0.00000 76 5D-2 -0.00001 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S -0.00003 0.00000 0.00000 0.00000 0.00000 78 2S 0.00060 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00004 0.00000 -0.00003 0.00000 0.00000 81 2PZ 0.00000 -0.00012 0.00000 0.00000 0.00001 82 3S -0.00227 0.00000 0.00039 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00099 0.00000 0.00245 0.00000 0.00000 85 3PZ 0.00000 0.00448 0.00000 0.00000 -0.00159 86 4S -0.00246 0.00000 -0.00152 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY -0.00015 0.00000 -0.00070 0.00000 0.00000 89 4PZ 0.00000 0.00938 0.00000 0.00000 -0.00898 90 5D 0 0.00000 0.00000 0.00021 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 92 5D-1 0.00000 0.00001 0.00000 0.00000 0.00067 93 5D+2 0.00001 0.00000 0.00030 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7D+2 0.58007 17 7D-2 0.00000 1.63389 18 8D 0 0.00000 0.00000 0.10669 19 8D+1 0.00000 0.00000 0.00000 0.10558 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10558 21 8D+2 0.07428 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.17887 0.00000 0.00000 0.00000 23 2 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 24 2S -0.00001 0.00000 -0.00006 0.00000 0.00000 25 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 26 2PY -0.00020 0.00000 -0.00018 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00013 28 3S 0.00092 0.00000 0.00297 0.00000 0.00000 29 3PX 0.00000 -0.00128 0.00000 0.00000 0.00000 30 3PY 0.01711 0.00000 0.00332 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00346 32 4S -0.00421 0.00000 -0.00203 0.00000 0.00000 33 4PX 0.00000 -0.00892 0.00000 0.00000 0.00000 34 4PY 0.01097 0.00000 -0.00002 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01137 36 5D 0 0.00017 0.00000 0.00017 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00005 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00109 39 5D+2 0.00063 0.00000 0.00007 0.00000 0.00000 40 5D-2 0.00000 0.00059 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 42 2S -0.00001 0.00000 -0.00006 0.00000 0.00000 43 2PX -0.00020 0.00000 -0.00018 0.00000 0.00000 44 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 46 3S 0.00092 0.00000 0.00297 0.00000 0.00000 47 3PX 0.01711 0.00000 0.00332 0.00000 0.00000 48 3PY 0.00000 -0.00128 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 50 4S -0.00421 0.00000 -0.00203 0.00000 0.00000 51 4PX 0.01097 0.00000 -0.00002 0.00000 0.00000 52 4PY 0.00000 -0.00892 0.00000 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 -0.01137 0.00000 54 5D 0 0.00017 0.00000 0.00017 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00109 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00005 57 5D+2 0.00063 0.00000 0.00007 0.00000 0.00000 58 5D-2 0.00000 0.00059 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 60 2S -0.00001 0.00000 -0.00006 0.00000 0.00000 61 2PX -0.00020 0.00000 -0.00018 0.00000 0.00000 62 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 64 3S 0.00092 0.00000 0.00297 0.00000 0.00000 65 3PX 0.01711 0.00000 0.00332 0.00000 0.00000 66 3PY 0.00000 -0.00128 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 68 4S -0.00421 0.00000 -0.00203 0.00000 0.00000 69 4PX 0.01097 0.00000 -0.00002 0.00000 0.00000 70 4PY 0.00000 -0.00892 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 -0.01137 0.00000 72 5D 0 0.00017 0.00000 0.00017 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00109 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00005 75 5D+2 0.00063 0.00000 0.00007 0.00000 0.00000 76 5D-2 0.00000 0.00059 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2S -0.00001 0.00000 -0.00006 0.00000 0.00000 79 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 80 2PY -0.00020 0.00000 -0.00018 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00013 82 3S 0.00092 0.00000 0.00297 0.00000 0.00000 83 3PX 0.00000 -0.00128 0.00000 0.00000 0.00000 84 3PY 0.01711 0.00000 0.00332 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00346 86 4S -0.00421 0.00000 -0.00203 0.00000 0.00000 87 4PX 0.00000 -0.00892 0.00000 0.00000 0.00000 88 4PY 0.01097 0.00000 -0.00002 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01137 90 5D 0 0.00017 0.00000 0.00017 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00005 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00109 93 5D+2 0.00063 0.00000 0.00007 0.00000 0.00000 94 5D-2 0.00000 0.00059 0.00000 0.00000 0.00000 21 22 23 24 25 21 8D+2 0.05701 22 8D-2 0.00000 0.11395 23 2 Cl 1S 0.00001 0.00000 2.16350 24 2S -0.00082 0.00000 -0.16748 2.40667 25 2PX 0.00000 0.00011 0.00000 0.00000 2.12065 26 2PY -0.00101 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00914 0.00000 0.00104 -0.16446 0.00000 29 3PX 0.00000 -0.00343 0.00000 0.00000 -0.11043 30 3PY 0.01808 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S -0.00404 0.00000 0.00266 -0.07709 0.00000 33 4PX 0.00000 -0.01269 0.00000 0.00000 -0.01822 34 4PY 0.00624 0.00000 0.00000 0.00000 0.00000 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 0.00004 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00031 0.00000 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00098 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000 42 2S -0.00082 0.00000 0.00000 0.00000 0.00000 43 2PX -0.00101 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00914 0.00000 0.00000 0.00000 0.00000 47 3PX 0.01808 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 -0.00343 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S -0.00404 0.00000 0.00000 0.00000 0.00001 51 4PX 0.00624 0.00000 0.00000 0.00000 0.00001 52 4PY 0.00000 -0.01269 0.00000 0.00003 0.00001 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00004 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00031 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00098 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000 60 2S -0.00082 0.00000 0.00000 0.00000 0.00000 61 2PX -0.00101 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00914 0.00000 0.00000 0.00000 0.00000 65 3PX 0.01808 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 -0.00343 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.00404 0.00000 0.00000 0.00000 0.00001 69 4PX 0.00624 0.00000 0.00000 0.00000 0.00001 70 4PY 0.00000 -0.01269 0.00000 0.00003 0.00001 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00004 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00031 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00098 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000 78 2S -0.00082 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 80 2PY -0.00101 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00914 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 -0.00343 0.00000 0.00000 0.00000 84 3PY 0.01808 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00404 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 -0.01269 0.00000 0.00000 0.00000 88 4PY 0.00624 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00004 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00031 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00098 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PY 2.08814 27 2PZ 0.00000 2.11772 28 3S 0.00000 0.00000 1.12738 29 3PX 0.00000 0.00000 0.00000 1.00522 30 3PY -0.08269 0.00000 0.00000 0.00000 0.78639 31 3PZ 0.00000 -0.10765 0.00000 0.00000 0.00000 32 4S 0.00000 0.00000 0.40061 0.00000 0.00000 33 4PX 0.00000 0.00000 0.00000 0.37612 0.00000 34 4PY -0.01285 0.00000 0.00000 0.00000 0.25100 35 4PZ 0.00000 -0.01818 0.00000 0.00000 0.00000 36 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 47 3PX 0.00000 0.00000 0.00000 -0.00002 0.00002 48 3PY 0.00000 0.00000 -0.00001 -0.00004 -0.00002 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 -0.00003 -0.00051 -0.00017 51 4PX -0.00001 0.00000 -0.00008 -0.00051 0.00059 52 4PY 0.00001 0.00000 -0.00065 -0.00062 -0.00065 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 65 3PX 0.00000 0.00000 0.00000 -0.00002 0.00002 66 3PY 0.00000 0.00000 -0.00001 -0.00004 -0.00002 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 -0.00003 -0.00051 -0.00017 69 4PX -0.00001 0.00000 -0.00008 -0.00051 0.00059 70 4PY 0.00001 0.00000 -0.00065 -0.00062 -0.00065 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 -0.00002 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 -0.00002 0.00000 -0.00015 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.97995 32 4S 0.00000 0.24347 33 4PX 0.00000 0.00000 0.36631 34 4PY 0.00000 0.00000 0.00000 0.21315 35 4PZ 0.37445 0.00000 0.00000 0.00000 0.37122 36 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00003 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00001 -0.00001 0.00000 44 2PY 0.00000 0.00001 0.00001 0.00001 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 -0.00003 -0.00065 -0.00008 0.00000 47 3PX 0.00000 -0.00017 -0.00065 0.00059 0.00000 48 3PY 0.00000 -0.00051 -0.00062 -0.00051 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 50 4S 0.00000 0.00027 -0.00256 -0.00069 0.00000 51 4PX 0.00000 -0.00069 -0.00182 0.00219 0.00000 52 4PY 0.00000 -0.00256 -0.00056 -0.00182 0.00000 53 4PZ -0.00018 0.00000 0.00000 0.00000 -0.00111 54 5D 0 0.00000 0.00000 0.00001 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00001 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00005 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00003 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00001 -0.00001 0.00000 62 2PY 0.00000 0.00001 0.00001 0.00001 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 -0.00003 -0.00065 -0.00008 0.00000 65 3PX 0.00000 -0.00017 -0.00065 0.00059 0.00000 66 3PY 0.00000 -0.00051 -0.00062 -0.00051 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 68 4S 0.00000 0.00027 -0.00256 -0.00069 0.00000 69 4PX 0.00000 -0.00069 -0.00182 0.00219 0.00000 70 4PY 0.00000 -0.00256 -0.00056 -0.00182 0.00000 71 4PZ -0.00018 0.00000 0.00000 0.00000 -0.00111 72 5D 0 0.00000 0.00000 0.00001 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00001 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00005 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00002 0.00000 -0.00015 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00003 0.00000 -0.00033 0.00000 87 4PX 0.00000 0.00000 -0.00006 0.00000 0.00000 88 4PY 0.00000 -0.00033 0.00000 -0.00231 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5D 0 0.00045 37 5D+1 0.00000 0.00003 38 5D-1 0.00000 0.00000 0.00101 39 5D+2 0.00000 0.00000 0.00000 0.00120 40 5D-2 0.00000 0.00000 0.00000 0.00000 0.00084 41 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 52 4PY 0.00001 0.00000 0.00000 0.00001 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 0.00000 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 70 4PY 0.00001 0.00000 0.00000 0.00001 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3 Cl 1S 2.16350 42 2S -0.16748 2.40667 43 2PX 0.00000 0.00000 2.08814 44 2PY 0.00000 0.00000 0.00000 2.12065 45 2PZ 0.00000 0.00000 0.00000 0.00000 2.11772 46 3S 0.00104 -0.16446 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 -0.08269 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 -0.11043 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10765 50 4S 0.00266 -0.07709 0.00000 0.00000 0.00000 51 4PX 0.00000 0.00000 -0.01285 0.00000 0.00000 52 4PY 0.00000 0.00000 0.00000 -0.01822 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01818 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00000 0.00000 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00001 0.00000 87 4PX 0.00000 0.00003 0.00001 0.00001 0.00000 88 4PY 0.00000 0.00000 -0.00001 0.00001 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 3S 1.12738 47 3PX 0.00000 0.78639 48 3PY 0.00000 0.00000 1.00522 49 3PZ 0.00000 0.00000 0.00000 0.97995 50 4S 0.40061 0.00000 0.00000 0.00000 0.24347 51 4PX 0.00000 0.25100 0.00000 0.00000 0.00000 52 4PY 0.00000 0.00000 0.37612 0.00000 0.00000 53 4PZ 0.00000 0.00000 0.00000 0.37445 0.00000 54 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 -0.00002 0.00000 0.00000 0.00003 69 4PX -0.00002 -0.00015 0.00000 0.00000 -0.00033 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 -0.00001 0.00000 -0.00003 83 3PX -0.00001 -0.00002 -0.00004 0.00000 -0.00051 84 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00017 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00003 -0.00017 -0.00051 0.00000 0.00027 87 4PX -0.00065 -0.00065 -0.00062 0.00000 -0.00256 88 4PY -0.00008 0.00059 -0.00051 0.00000 -0.00069 89 4PZ 0.00000 0.00000 0.00000 -0.00018 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PX 0.21315 52 4PY 0.00000 0.36631 53 4PZ 0.00000 0.00000 0.37122 54 5D 0 0.00000 0.00000 0.00000 0.00045 55 5D+1 0.00000 0.00000 0.00000 0.00000 0.00101 56 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S -0.00002 0.00000 0.00000 0.00000 0.00000 65 3PX -0.00015 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.00033 0.00000 0.00000 0.00000 0.00000 69 4PX -0.00231 0.00000 0.00000 0.00000 0.00000 70 4PY 0.00000 -0.00006 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00003 0.00000 0.00000 0.00000 79 2PX 0.00001 0.00001 0.00000 0.00000 0.00000 80 2PY -0.00001 0.00001 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00008 -0.00065 0.00000 0.00000 0.00000 83 3PX -0.00051 -0.00062 0.00000 0.00000 0.00000 84 3PY 0.00059 -0.00065 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 -0.00018 0.00000 0.00000 86 4S -0.00069 -0.00256 0.00000 0.00000 0.00000 87 4PX -0.00182 -0.00056 0.00000 0.00001 0.00000 88 4PY 0.00219 -0.00182 0.00000 0.00000 0.00000 89 4PZ 0.00000 0.00000 -0.00111 0.00000 0.00000 90 5D 0 0.00000 0.00001 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00001 0.00000 0.00000 0.00000 94 5D-2 0.00005 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5D-1 0.00003 57 5D+2 0.00000 0.00120 58 5D-2 0.00000 0.00000 0.00084 59 4 Cl 1S 0.00000 0.00000 0.00000 2.16350 60 2S 0.00000 0.00000 0.00000 -0.16748 2.40667 61 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 3S 0.00000 0.00000 0.00000 0.00104 -0.16446 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.00266 -0.07709 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00001 0.00000 0.00000 0.00003 88 4PY 0.00000 0.00000 0.00005 0.00000 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PX 2.08814 62 2PY 0.00000 2.12065 63 2PZ 0.00000 0.00000 2.11772 64 3S 0.00000 0.00000 0.00000 1.12738 65 3PX -0.08269 0.00000 0.00000 0.00000 0.78639 66 3PY 0.00000 -0.11043 0.00000 0.00000 0.00000 67 3PZ 0.00000 0.00000 -0.10765 0.00000 0.00000 68 4S 0.00000 0.00000 0.00000 0.40061 0.00000 69 4PX -0.01285 0.00000 0.00000 0.00000 0.25100 70 4PY 0.00000 -0.01822 0.00000 0.00000 0.00000 71 4PZ 0.00000 0.00000 -0.01818 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00002 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00001 0.00000 -0.00003 -0.00017 87 4PX 0.00001 0.00001 0.00000 -0.00065 -0.00065 88 4PY -0.00001 0.00001 0.00000 -0.00008 0.00059 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PY 1.00522 67 3PZ 0.00000 0.97995 68 4S 0.00000 0.00000 0.24347 69 4PX 0.00000 0.00000 0.00000 0.21315 70 4PY 0.37612 0.00000 0.00000 0.00000 0.36631 71 4PZ 0.00000 0.37445 0.00000 0.00000 0.00000 72 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00003 79 2PX 0.00000 0.00000 0.00001 0.00001 0.00001 80 2PY 0.00000 0.00000 0.00000 -0.00001 0.00001 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00001 0.00000 -0.00003 -0.00008 -0.00065 83 3PX -0.00004 0.00000 -0.00051 -0.00051 -0.00062 84 3PY -0.00002 0.00000 -0.00017 0.00059 -0.00065 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00051 0.00000 0.00027 -0.00069 -0.00256 87 4PX -0.00062 0.00000 -0.00256 -0.00182 -0.00056 88 4PY -0.00051 0.00000 -0.00069 0.00219 -0.00182 89 4PZ 0.00000 -0.00018 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00001 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00001 94 5D-2 0.00000 0.00000 0.00000 0.00005 0.00000 71 72 73 74 75 71 4PZ 0.37122 72 5D 0 0.00000 0.00045 73 5D+1 0.00000 0.00000 0.00101 74 5D-1 0.00000 0.00000 0.00000 0.00003 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00120 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00018 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00001 0.00000 0.00000 0.00001 88 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4PZ -0.00111 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5D-2 0.00084 77 5 Cl 1S 0.00000 2.16350 78 2S 0.00000 -0.16748 2.40667 79 2PX 0.00000 0.00000 0.00000 2.12065 80 2PY 0.00000 0.00000 0.00000 0.00000 2.08814 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00104 -0.16446 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 -0.11043 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 -0.08269 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00266 -0.07709 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 -0.01822 0.00000 88 4PY 0.00005 0.00000 0.00000 0.00000 -0.01285 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 2.11772 82 3S 0.00000 1.12738 83 3PX 0.00000 0.00000 1.00522 84 3PY 0.00000 0.00000 0.00000 0.78639 85 3PZ -0.10765 0.00000 0.00000 0.00000 0.97995 86 4S 0.00000 0.40061 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.37612 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.25100 0.00000 89 4PZ -0.01818 0.00000 0.00000 0.00000 0.37445 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4S 0.24347 87 4PX 0.00000 0.36631 88 4PY 0.00000 0.00000 0.21315 89 4PZ 0.00000 0.00000 0.00000 0.37122 90 5D 0 0.00000 0.00000 0.00000 0.00000 0.00045 91 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 93 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 94 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 5D+1 0.00003 92 5D-1 0.00000 0.00101 93 5D+2 0.00000 0.00000 0.00120 94 5D-2 0.00000 0.00000 0.00000 0.00084 Gross orbital populations: 1 1 1 Pt 1S 0.23789 2 2S 2.01327 3 3S 0.46545 4 4PX 1.99945 5 4PY 1.99945 6 4PZ 1.99584 7 5PX 0.19901 8 5PY 0.19901 9 5PZ 0.06080 10 6PX 0.04613 11 6PY 0.04613 12 6PZ 0.07434 13 7D 0 1.61534 14 7D+1 1.75667 15 7D-1 1.75667 16 7D+2 0.75589 17 7D-2 1.77433 18 8D 0 0.28533 19 8D+1 0.24911 20 8D-1 0.24911 21 8D+2 0.24311 22 8D-2 0.23274 23 2 Cl 1S 1.99966 24 2S 1.99700 25 2PX 1.99194 26 2PY 1.98952 27 2PZ 1.99182 28 3S 1.39312 29 3PX 1.27122 30 3PY 1.04921 31 3PZ 1.24947 32 4S 0.53773 33 4PX 0.70583 34 4PY 0.52998 35 4PZ 0.72015 36 5D 0 0.00116 37 5D+1 0.00010 38 5D-1 0.00282 39 5D+2 0.00292 40 5D-2 0.00258 41 3 Cl 1S 1.99966 42 2S 1.99700 43 2PX 1.98952 44 2PY 1.99194 45 2PZ 1.99182 46 3S 1.39312 47 3PX 1.04921 48 3PY 1.27122 49 3PZ 1.24947 50 4S 0.53773 51 4PX 0.52998 52 4PY 0.70583 53 4PZ 0.72015 54 5D 0 0.00116 55 5D+1 0.00282 56 5D-1 0.00010 57 5D+2 0.00292 58 5D-2 0.00258 59 4 Cl 1S 1.99966 60 2S 1.99700 61 2PX 1.98952 62 2PY 1.99194 63 2PZ 1.99182 64 3S 1.39312 65 3PX 1.04921 66 3PY 1.27122 67 3PZ 1.24947 68 4S 0.53773 69 4PX 0.52998 70 4PY 0.70583 71 4PZ 0.72015 72 5D 0 0.00116 73 5D+1 0.00282 74 5D-1 0.00010 75 5D+2 0.00292 76 5D-2 0.00258 77 5 Cl 1S 1.99966 78 2S 1.99700 79 2PX 1.99194 80 2PY 1.98952 81 2PZ 1.99182 82 3S 1.39312 83 3PX 1.27122 84 3PY 1.04921 85 3PZ 1.24947 86 4S 0.53773 87 4PX 0.70583 88 4PY 0.52998 89 4PZ 0.72015 90 5D 0 0.00116 91 5D+1 0.00010 92 5D-1 0.00282 93 5D+2 0.00292 94 5D-2 0.00258 Condensed to atoms (all electrons): 1 2 3 4 5 1 Pt 17.525772 0.182329 0.182329 0.182329 0.182329 2 Cl 0.182329 17.286963 -0.014798 -0.014798 -0.003468 3 Cl 0.182329 -0.014798 17.286963 -0.003468 -0.014798 4 Cl 0.182329 -0.014798 -0.003468 17.286963 -0.014798 5 Cl 0.182329 -0.003468 -0.014798 -0.014798 17.286963 Mulliken charges: 1 1 Pt -0.255089 2 Cl -0.436228 3 Cl -0.436228 4 Cl -0.436228 5 Cl -0.436228 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pt -0.255089 2 Cl -0.436228 3 Cl -0.436228 4 Cl -0.436228 5 Cl -0.436228 APT charges: 1 1 Pt 0.642437 2 Cl -0.660609 3 Cl -0.660609 4 Cl -0.660609 5 Cl -0.660609 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Pt 0.642437 2 Cl -0.660609 3 Cl -0.660609 4 Cl -0.660609 5 Cl -0.660609 Electronic spatial extent (au): = 1654.4491 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.9536 YY= -111.9536 ZZ= -83.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5232 YY= -9.5232 ZZ= 19.0465 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.0964 YYYY= -1266.0964 ZZZZ= -114.9114 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -375.6938 XXZZ= -207.1140 YYZZ= -207.1140 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.088973779389D+02 E-N=-5.673157731491D+03 KE= 1.875199085687D+03 Symmetry AG KE= 7.448917868225D+02 Symmetry B1G KE= 9.589197359554D+01 Symmetry B2G KE= 5.013812367485D+01 Symmetry B3G KE= 5.013812367485D+01 Symmetry AU KE= 9.874162280356D-35 Symmetry B1U KE= 9.538154241108D+01 Symmetry B2U KE= 4.193787677538D+02 Symmetry B3U KE= 4.193787677538D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (EU)--O -101.175842 137.061737 2 (EU)--O -101.175842 137.061737 3 (A1G)--O -101.175832 137.063076 4 (B1G)--O -101.175827 137.063842 5 (EU)--O -9.105049 21.710207 6 (EU)--O -9.105049 21.710207 7 (A1G)--O -9.105008 21.715090 8 (B1G)--O -9.105007 21.715695 9 (B1G)--O -6.865916 20.535897 10 (EU)--O -6.865889 20.539907 11 (EU)--O -6.865889 20.539907 12 (A1G)--O -6.865880 20.542700 13 (A2U)--O -6.860226 20.550089 14 (B2U)--O -6.860224 20.550478 15 (EG)--O -6.860214 20.551803 16 (EG)--O -6.860214 20.551803 17 (A2G)--O -6.859759 20.546803 18 (EU)--O -6.859745 20.549740 19 (EU)--O -6.859745 20.549740 20 (B2G)--O -6.859715 20.555247 21 (A1G)--O -3.620243 1.662369 22 (EU)--O -1.848076 2.316650 23 (EU)--O -1.848076 2.316650 24 (A2U)--O -1.804078 2.316269 25 (A1G)--O -0.462686 2.958113 26 (B1G)--O -0.448691 3.131162 27 (EU)--O -0.448009 3.120153 28 (EU)--O -0.448009 3.120153 29 (A1G)--O -0.079834 1.900241 30 (B1G)--O -0.071746 2.184582 31 (B2G)--O -0.049073 1.921061 32 (EU)--O -0.013200 2.102340 33 (EU)--O -0.013200 2.102340 34 (EG)--O -0.011400 2.030956 35 (EG)--O -0.011400 2.030956 36 (A2U)--O 0.005749 2.004839 37 (B2U)--O 0.025728 2.269097 38 (EU)--O 0.028700 2.288650 39 (EU)--O 0.028700 2.288650 40 (A2G)--O 0.046322 2.454714 41 (B2G)--O 0.064989 2.468162 42 (A1G)--O 0.068373 1.973127 43 (EG)--O 0.077483 2.486303 44 (EG)--O 0.077483 2.486303 45 (B1G)--V 0.212299 2.848795 46 (A2U)--V 0.283884 0.333046 47 (EU)--V 0.298750 0.359469 48 (EU)--V 0.298750 0.359469 49 (A1G)--V 0.321818 1.867071 50 (A2U)--V 0.409544 0.621470 51 (EU)--V 0.541433 1.263787 52 (EU)--V 0.541433 1.263787 53 (B1G)--V 0.651858 2.306402 54 (A1G)--V 0.657522 2.370805 55 (EG)--V 0.697881 1.676102 56 (EG)--V 0.697881 1.676102 57 (B2G)--V 0.704616 1.532664 58 (B2G)--V 0.726110 2.862424 59 (EU)--V 0.765343 2.953626 60 (EU)--V 0.765343 2.953626 61 (EG)--V 0.796045 2.614191 62 (EG)--V 0.796045 2.614191 63 (A1G)--V 0.820738 2.163829 64 (B2U)--V 0.821348 2.899352 65 (A2U)--V 0.826574 2.855194 66 (EU)--V 0.844105 2.812086 67 (EU)--V 0.844105 2.812086 68 (B1G)--V 0.852197 2.340421 69 (A1G)--V 0.861361 2.593688 70 (A2G)--V 0.900765 2.899307 71 (EU)--V 1.002928 2.885053 72 (EU)--V 1.002928 2.885053 73 (B1G)--V 1.115432 3.137877 74 (B2U)--V 1.206045 2.629123 75 (EU)--V 1.220091 2.661630 76 (EU)--V 1.220091 2.661630 77 (EG)--V 1.221704 2.627723 78 (EG)--V 1.221704 2.627723 79 (B1U)--V 1.221853 2.624949 80 (A1U)--V 1.221939 2.625051 81 (A2G)--V 1.230774 2.698454 82 (EU)--V 1.234506 2.696124 83 (EU)--V 1.234506 2.696124 84 (A1G)--V 1.237454 2.647632 85 (A2U)--V 1.246230 2.650319 86 (B1G)--V 1.253216 2.868801 87 (EG)--V 1.335555 2.664980 88 (EG)--V 1.335555 2.664980 89 (A1G)--V 1.424489 2.900295 90 (EU)--V 1.426713 2.897877 91 (EU)--V 1.426713 2.897877 92 (B2G)--V 1.459555 2.767345 93 (B1G)--V 1.691244 3.011861 94 (A1G)--V 4.238541 1.802607 Total kinetic energy from orbitals= 1.875199085687D+03 Exact polarizability: 109.022 0.000 109.022 0.000 0.000 51.943 Approx polarizability: 167.784 0.000 167.784 0.000 0.000 78.994 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3713 LenC2= 383 LenP2D= 2587. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Full mass-weighted force constant matrix: Low frequencies --- -3.8310 -0.0041 -0.0034 -0.0028 5.0476 5.0476 Low frequencies --- 74.4791 124.6450 138.4069 Diagonal vibrational polarizability: 35.1974434 35.1974434 10.9893469 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 B2U A2U B2G Frequencies -- 74.4791 124.6450 138.4069 Red. masses -- 34.9689 53.2098 34.9689 Frc consts -- 0.1143 0.4871 0.3947 IR Inten -- 0.0000 6.3444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.34 0.00 0.00 0.00 2 17 0.00 0.00 0.50 0.00 0.00 -0.47 0.50 0.00 0.00 3 17 0.00 0.00 -0.50 0.00 0.00 -0.47 0.00 0.50 0.00 4 17 0.00 0.00 -0.50 0.00 0.00 -0.47 0.00 -0.50 0.00 5 17 0.00 0.00 0.50 0.00 0.00 -0.47 -0.50 0.00 0.00 4 5 6 EU EU B1G Frequencies -- 139.6836 139.6836 251.5562 Red. masses -- 38.9922 38.9922 34.9689 Frc consts -- 0.4482 0.4482 1.3038 IR Inten -- 0.0023 0.0023 0.0000 Atom AN X Y Z X Y Z X Y Z 1 78 -0.16 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 2 17 0.66 0.00 0.00 0.00 0.22 0.00 0.00 -0.50 0.00 3 17 -0.22 0.00 0.00 0.00 -0.66 0.00 0.50 0.00 0.00 4 17 -0.22 0.00 0.00 0.00 -0.66 0.00 -0.50 0.00 0.00 5 17 0.66 0.00 0.00 0.00 0.22 0.00 0.00 0.50 0.00 7 8 9 EU EU A1G Frequencies -- 267.6257 267.6257 273.1181 Red. masses -- 45.9892 45.9892 34.9689 Frc consts -- 1.9407 1.9407 1.5369 IR Inten -- 93.6687 93.6687 0.0000 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.26 0.00 0.26 0.00 0.00 0.00 0.00 0.00 2 17 0.00 -0.68 0.00 -0.05 0.00 0.00 0.00 0.50 0.00 3 17 0.00 -0.05 0.00 -0.68 0.00 0.00 0.50 0.00 0.00 4 17 0.00 -0.05 0.00 -0.68 0.00 0.00 -0.50 0.00 0.00 5 17 0.00 -0.68 0.00 -0.05 0.00 0.00 0.00 -0.50 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 78 and mass 194.96480 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 334.84021 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1466.620161466.620162933.24032 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 8. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05906 0.05906 0.02953 Rotational constants (GHZ): 1.23054 1.23054 0.61527 Zero-point vibrational energy 10029.6 (Joules/Mol) 2.39714 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.16 179.34 199.14 200.97 200.97 (Kelvin) 361.93 385.05 385.05 392.96 Zero-point correction= 0.003820 (Hartree/Particle) Thermal correction to Energy= 0.011976 Thermal correction to Enthalpy= 0.012920 Thermal correction to Gibbs Free Energy= -0.030522 Sum of electronic and zero-point Energies= -1960.114105 Sum of electronic and thermal Energies= -1960.105949 Sum of electronic and thermal Enthalpies= -1960.105005 Sum of electronic and thermal Free Energies= -1960.148447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.515 22.546 91.432 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.320 Rotational 0.889 2.981 26.092 Vibrational 5.738 16.585 22.020 Vibration 1 0.599 1.966 4.031 Vibration 2 0.610 1.928 3.027 Vibration 3 0.614 1.915 2.826 Vibration 4 0.615 1.914 2.808 Vibration 5 0.615 1.914 2.808 Vibration 6 0.664 1.760 1.720 Vibration 7 0.673 1.733 1.611 Vibration 8 0.673 1.733 1.611 Vibration 9 0.676 1.723 1.576 Q Log10(Q) Ln(Q) Total Bot 0.109413D+15 14.039067 32.326147 Total V=0 0.625434D+16 15.796181 36.372051 Vib (Bot) 0.404211D+01 0.606608 1.396766 Vib (Bot) 1 0.276740D+01 0.442072 1.017909 Vib (Bot) 2 0.163772D+01 0.214240 0.493305 Vib (Bot) 3 0.146974D+01 0.167242 0.385088 Vib (Bot) 4 0.145581D+01 0.163105 0.375564 Vib (Bot) 5 0.145581D+01 0.163105 0.375564 Vib (Bot) 6 0.775284D+00 -0.110539 -0.254526 Vib (Bot) 7 0.723004D+00 -0.140859 -0.324340 Vib (Bot) 8 0.723004D+00 -0.140859 -0.324340 Vib (Bot) 9 0.706482D+00 -0.150899 -0.347458 Vib (V=0) 0.231058D+03 2.363722 5.442670 Vib (V=0) 1 0.331221D+01 0.520118 1.197615 Vib (V=0) 2 0.221235D+01 0.344853 0.794053 Vib (V=0) 3 0.205246D+01 0.312276 0.719041 Vib (V=0) 4 0.203928D+01 0.309477 0.712598 Vib (V=0) 5 0.203928D+01 0.309477 0.712598 Vib (V=0) 6 0.142253D+01 0.153062 0.352438 Vib (V=0) 7 0.137905D+01 0.139581 0.321398 Vib (V=0) 8 0.137905D+01 0.139581 0.321398 Vib (V=0) 9 0.136552D+01 0.135297 0.311532 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240831D+09 8.381712 19.299604 Rotational 0.112395D+06 5.050748 11.629777 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000772 0.000000000 3 17 0.000000772 0.000000000 0.000000000 4 17 -0.000000772 0.000000000 0.000000000 5 17 0.000000000 -0.000000772 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000772 RMS 0.000000399 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000772 RMS 0.000000399 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. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08010 R2 0.00374 0.08010 R3 0.00374 0.01113 0.08010 R4 0.01113 0.00374 0.00374 0.08010 A1 0.00099 0.00099 -0.00099 -0.00099 0.06036 A2 0.00099 -0.00099 0.00099 -0.00099 -0.03323 A3 -0.00099 0.00099 -0.00099 0.00099 -0.03323 A4 -0.00099 -0.00099 0.00099 0.00099 0.00609 A5 0.00000 -0.00199 0.00199 0.00000 -0.02713 A6 -0.00199 0.00000 0.00000 0.00199 -0.02713 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.06036 A3 0.00609 0.06036 A4 -0.03323 -0.03323 0.06036 A5 0.02713 -0.02713 0.02713 0.05427 A6 -0.02713 0.02713 0.02713 0.00000 0.05427 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.01125 A8 -0.00539 0.04500 D1 -0.01125 0.00539 0.01125 D2 0.01125 -0.00539 -0.01125 0.01125 D3 0.00381 -0.03182 -0.00381 0.00381 0.02250 ITU= 0 Eigenvalues --- 0.03023 0.06858 0.06858 0.07101 0.08374 Eigenvalues --- 0.09871 0.10893 0.10893 0.13290 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57934 0.00000 0.00000 0.00001 0.00001 4.57935 R2 4.57934 0.00000 0.00000 0.00001 0.00001 4.57935 R3 4.57934 0.00000 0.00000 0.00001 0.00001 4.57935 R4 4.57934 0.00000 0.00000 0.00001 0.00001 4.57935 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.208949D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4233 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4233 -DE/DX = 0.0 ! ! R3 R(1,4) 2.4233 -DE/DX = 0.0 ! ! R4 R(1,5) 2.4233 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,5,4,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(3,1,4,5,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,5,4,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(3,1,4,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-145|Freq|RB3LYP|Gen|Cl4Pt1(2-)|MH5015|03-Ma y-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBa s Freq||PtCl4-2 optimisation||-2,1|Pt,0.74303405,0.23219814,0.|Cl,0.74 303405,2.6554818714,0.|Cl,3.1663177814,0.23219814,0.|Cl,-1.6802496814, 0.23219814,0.|Cl,0.74303405,-2.1910855914,0.||Version=EM64W-G09RevD.01 |State=1-A1G|HF=-1960.1179253|RMSD=1.478e-009|RMSF=3.989e-007|ZeroPoin t=0.0038201|Thermal=0.011976|Dipole=0.,0.,0.|DipoleDeriv=1.1819031,0., 0.,0.,1.1819031,0.,0.,0.,-0.4364954,-0.2964688,0.,0.,0.,-1.2944828,0., 0.,0.,-0.3908762,-1.2944828,0.,0.,0.,-0.2964688,0.,0.,0.,-0.3908762,-1 .2944828,0.,0.,0.,-0.2964688,0.,0.,0.,-0.3908762,-0.2964688,0.,0.,0.,- 1.2944828,0.,0.,0.,-0.3908762|Polar=109.0215691,0.,109.0215691,0.,0.,5 1.9429575|PG=D04H [O(Pt1),2C2'(Cl1.Cl1)]|NImag=0||0.17240899,0.,0.1724 0899,0.,0.,0.04788521,-0.01896494,0.,0.,0.01668409,0.,-0.06723955,0.,0 .,0.08010228,0.,0.,-0.01197130,0.,0.,0.00484488,-0.06723955,0.,0.,-0.0 0086882,0.00374273,0.,0.08010228,0.,-0.01896494,0.,0.00634251,-0.00086 882,0.,0.,0.01668409,0.,0.,-0.01197130,0.,0.,0.00115763,0.,0.,0.004844 88,-0.06723955,0.,0.,-0.00086882,-0.00374273,0.,-0.01112509,0.,0.,0.08 010228,0.,-0.01896494,0.,-0.00634251,-0.00086882,0.,0.,0.00401850,0.,0 .,0.01668409,0.,0.,-0.01197130,0.,0.,0.00115763,0.,0.,0.00481116,0.,0. ,0.00484488,-0.01896494,0.,0.,0.00401850,0.,0.,-0.00086882,-0.00634251 ,0.,-0.00086882,0.00634251,0.,0.01668409,0.,-0.06723955,0.,0.,-0.01112 509,0.,-0.00374273,-0.00086882,0.,0.00374273,-0.00086882,0.,0.,0.08010 228,0.,0.,-0.01197130,0.,0.,0.00481116,0.,0.,0.00115763,0.,0.,0.001157 63,0.,0.,0.00484488||0.,0.,0.,0.,-0.00000077,0.,-0.00000077,0.,0.,0.00 000077,0.,0.,0.,0.00000077,0.|||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:17:04 2018.