Entering Gaussian System, Link 0=g09 Input=HCl.inp Output=HCl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128010.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128011. 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: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl H 1 R Variables: R 1.28367 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 35 1 AtmWgt= 34.9688527 1.0078250 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= -8.1650000 0.0000000 NMagM= 0.8218740 2.7928460 AtZNuc= 17.0000000 1.0000000 Leave Link 101 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.283673 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.071315 2 1 0 0.000000 0.000000 -1.212358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522 Leave Link 202 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 13 primitive shells out of 75 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317 0.4561000000D+06 0.4932294768D-04 0.6833000000D+05 0.3832079673D-03 0.1555000000D+05 0.2009478156D-02 0.4405000000D+04 0.8389501239D-02 0.1439000000D+04 0.2948439505D-01 0.5204000000D+03 0.8787599479D-01 0.2031000000D+03 0.2115897588D+00 0.8396000000D+02 0.3656115543D+00 0.3620000000D+02 0.3412463497D+00 0.1583000000D+02 0.1021625703D+00 0.6334000000D+01 0.2142499488D-02 Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317 0.4405000000D+04 -0.2217479249D-05 0.1439000000D+04 -0.1711897081D-03 0.5204000000D+03 -0.1279228461D-02 0.2031000000D+03 -0.9329562653D-02 0.8396000000D+02 -0.3989100624D-01 0.3620000000D+02 -0.1055360847D+00 0.1583000000D+02 0.9362024461D-02 0.6334000000D+01 0.5105111402D+00 0.2694000000D+01 0.5731507365D+00 Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317 0.1439000000D+04 0.4039492452D-05 0.2031000000D+03 0.2124817652D-03 0.8396000000D+02 0.8594844525D-03 0.3620000000D+02 0.4632481592D-02 0.1583000000D+02 0.4473434898D-03 0.6334000000D+01 -0.7384382448D-01 0.2694000000D+01 -0.3622719942D+00 0.4313000000D+00 0.1166203372D+01 Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317 0.9768000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317 0.1625000000D+00 0.1000000000D+01 Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.134766159317 0.5910000000D-01 0.1000000000D+01 Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.134766159317 0.6633000000D+03 0.2472064025D-02 0.1568000000D+03 0.1975502338D-01 0.4998000000D+02 0.9099173548D-01 0.1842000000D+02 0.2631878341D+00 0.7240000000D+01 0.4490780732D+00 0.2922000000D+01 0.3601830723D+00 Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.134766159317 0.1568000000D+03 0.3034278089D-04 0.4998000000D+02 -0.1224758259D-02 0.1842000000D+02 -0.6014297716D-02 0.7240000000D+01 -0.2764013227D-01 0.2922000000D+01 0.4351056122D-03 0.3818000000D+00 0.1003072725D+01 Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.134766159317 0.1022000000D+01 0.1000000000D+01 Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.134766159317 0.1301000000D+00 0.1000000000D+01 Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.134766159317 0.4190000000D-01 0.1000000000D+01 Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.134766159317 0.1046000000D+01 0.1000000000D+01 Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.134766159317 0.3440000000D+00 0.1000000000D+01 Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.134766159317 0.1350000000D+00 0.1000000000D+01 Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.134766159317 0.7060000000D+00 0.1000000000D+01 Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.134766159317 0.3120000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 3 bf 51 - 51 0.000000000000 0.000000000000 -2.291024708397 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 18 S 1 bf 52 - 52 0.000000000000 0.000000000000 -2.291024708397 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 0.000000000000 -2.291024708397 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -2.291024708397 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -2.291024708397 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -2.291024708397 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -2.291024708397 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -2.291024708397 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -2.291024708397 0.2470000000D+00 0.1000000000D+01 There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 73 basis functions, 141 primitive gaussians, 84 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 7.0080237444 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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. Leave Link 301 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 73 RedAO= T EigKep= 7.74D-04 NBF= 32 7 17 17 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 17 17 Leave Link 302 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Harris En= -459.667595348761 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5686249. IVT= 42427 IEndB= 42427 NGot= 13421772800 MDV= 13419834365 LenX= 13419834365 LenY= 13419826868 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -460.086477514360 DIIS: error= 4.14D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -460.086477514360 IErMin= 1 ErrMin= 4.14D-02 ErrMax= 4.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 IDIUse=3 WtCom= 5.86D-01 WtEn= 4.14D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.548 Goal= None Shift= 0.000 GapD= 0.548 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.27D-03 MaxDP=6.78D-02 OVMax= 2.21D-02 Cycle 2 Pass 1 IDiag 1: E= -460.107068904925 Delta-E= -0.020591390565 Rises=F Damp=F DIIS: error= 2.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -460.107068904925 IErMin= 2 ErrMin= 2.01D-03 ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 1.29D-01 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: -0.129D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D-01 0.101D+01 Gap= 0.510 Goal= None Shift= 0.000 RMSDP=3.70D-04 MaxDP=7.68D-03 DE=-2.06D-02 OVMax= 7.14D-03 Cycle 3 Pass 1 IDiag 1: E= -460.107421791779 Delta-E= -0.000352886853 Rises=F Damp=F DIIS: error= 6.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -460.107421791779 IErMin= 3 ErrMin= 6.37D-04 ErrMax= 6.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.91D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03 Coeff-Com: -0.745D-03-0.924D-01 0.109D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.740D-03-0.918D-01 0.109D+01 Gap= 0.505 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=1.40D-03 DE=-3.53D-04 OVMax= 3.35D-03 Cycle 4 Pass 1 IDiag 1: E= -460.107459301094 Delta-E= -0.000037509315 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -460.107459301094 IErMin= 4 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 2.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: -0.548D-03-0.511D-01 0.148D+00 0.904D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.546D-03-0.510D-01 0.147D+00 0.904D+00 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=2.78D-04 DE=-3.75D-05 OVMax= 8.76D-04 Cycle 5 Pass 1 IDiag 1: E= -460.107464528849 Delta-E= -0.000005227755 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -460.107464528849 IErMin= 5 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 2.81D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.590D-03 0.102D-01-0.129D+00-0.236D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.589D-03 0.102D-01-0.129D+00-0.235D+00 0.135D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=2.18D-04 DE=-5.23D-06 OVMax= 7.18D-04 Cycle 6 Pass 1 IDiag 1: E= -460.107465533324 Delta-E= -0.000001004476 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -460.107465533324 IErMin= 6 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.960D-04-0.117D-02 0.252D-01 0.112D-01-0.257D+00 0.122D+01 Coeff: -0.960D-04-0.117D-02 0.252D-01 0.112D-01-0.257D+00 0.122D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=3.41D-05 DE=-1.00D-06 OVMax= 7.07D-05 Cycle 7 Pass 1 IDiag 1: E= -460.107465550918 Delta-E= -0.000000017594 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -460.107465550918 IErMin= 7 ErrMin= 3.38D-06 ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 6.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-04-0.571D-03 0.850D-02 0.108D-01-0.879D-01 0.107D+00 Coeff-Com: 0.962D+00 Coeff: -0.401D-04-0.571D-03 0.850D-02 0.108D-01-0.879D-01 0.107D+00 Coeff: 0.962D+00 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=5.41D-06 DE=-1.76D-08 OVMax= 1.40D-05 Cycle 8 Pass 1 IDiag 1: E= -460.107465551362 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -460.107465551362 IErMin= 8 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-05 0.629D-04-0.114D-02-0.856D-03 0.116D-01-0.404D-01 Coeff-Com: -0.302D-01 0.106D+01 Coeff: 0.465D-05 0.629D-04-0.114D-02-0.856D-03 0.116D-01-0.404D-01 Coeff: -0.302D-01 0.106D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=1.20D-06 DE=-4.44D-10 OVMax= 9.26D-07 Cycle 9 Pass 1 IDiag 1: E= -460.107465551366 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -460.107465551366 IErMin= 9 ErrMin= 2.45D-08 ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-14 BMatP= 3.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-06-0.670D-05 0.146D-03 0.149D-03-0.170D-02 0.703D-02 Coeff-Com: 0.143D-03-0.224D+00 0.122D+01 Coeff: -0.678D-06-0.670D-05 0.146D-03 0.149D-03-0.170D-02 0.703D-02 Coeff: 0.143D-03-0.224D+00 0.122D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=5.54D-09 MaxDP=1.45D-07 DE=-3.41D-12 OVMax= 1.35D-07 SCF Done: E(ROHF) = -460.107465551 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.600649717616D+02 PE=-1.109807288275D+03 EE= 1.826268272171D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 07:32:07 2019, MaxMem= 13421772800 cpu: 17.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 3.97D-04 Largest core mixing into a valence orbital is 1.43D-04 Largest valence mixing into a core orbital is 3.97D-04 Largest core mixing into a valence orbital is 1.43D-04 Range of M.O.s used for correlation: 6 73 NBasis= 73 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 68 NOA= 4 NOB= 4 NVA= 64 NVB= 64 **** Warning!!: The largest alpha MO coefficient is 0.14375340D+02 **** Warning!!: The largest beta MO coefficient is 0.14375340D+02 Singles contribution to E2= -0.1303290971D-14 Leave Link 801 at Fri Apr 5 07:32:07 2019, MaxMem= 13421772800 cpu: 9.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 13421434871 LASXX= 152996 LTotXX= 152996 LenRXX= 152996 LTotAB= 162102 MaxLAS= 971040 LenRXY= 971040 NonZer= 1022448 LenScr= 2162688 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3286724 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 4 LenV= 13421434871 LASXX= 152996 LTotXX= 152996 LenRXX= 971040 LTotAB= 143444 MaxLAS= 971040 LenRXY= 143444 NonZer= 1022448 LenScr= 2162688 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3277172 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9275761694D-02 E2= -0.2409547612D-01 alpha-beta T2 = 0.5495559309D-01 E2= -0.1594253937D+00 beta-beta T2 = 0.9275761694D-02 E2= -0.2409547612D-01 ANorm= 0.1036101885D+01 E2 = -0.2076163459D+00 EUMP2 = -0.46031508189728D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.46010746555D+03 E(PMP2)= -0.46031508190D+03 Leave Link 804 at Fri Apr 5 07:32:08 2019, MaxMem= 13421772800 cpu: 23.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 5 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5598432. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.26024353D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 4.3289689D-02 conv= 1.00D-05. RLE energy= -0.2020860369 E3= -0.20342701D-01 EROMP3= -0.46033542460D+03 E4(SDQ)= 0.38734765D-03 ROMP4(SDQ)= -0.46033503725D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20193469 E(Corr)= -460.30940025 NORM(A)= 0.10339023D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.7420196D-01 conv= 1.00D-05. RLE energy= -0.2104853945 DE(Corr)= -0.22201295 E(CORR)= -460.32947850 Delta=-2.01D-02 NORM(A)= 0.10368593D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1709002D-01 conv= 1.00D-05. RLE energy= -0.2195690163 DE(Corr)= -0.22369313 E(CORR)= -460.33115868 Delta=-1.68D-03 NORM(A)= 0.10406112D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.5274406D-02 conv= 1.00D-05. RLE energy= -0.2258790165 DE(Corr)= -0.22555539 E(CORR)= -460.33302094 Delta=-1.86D-03 NORM(A)= 0.10435517D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.5286367D-03 conv= 1.00D-05. RLE energy= -0.2268056510 DE(Corr)= -0.22694976 E(CORR)= -460.33441531 Delta=-1.39D-03 NORM(A)= 0.10440248D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.0194250D-03 conv= 1.00D-05. RLE energy= -0.2272313647 DE(Corr)= -0.22714222 E(CORR)= -460.33460777 Delta=-1.92D-04 NORM(A)= 0.10442310D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3579712D-04 conv= 1.00D-05. RLE energy= -0.2272292949 DE(Corr)= -0.22723007 E(CORR)= -460.33469562 Delta=-8.78D-05 NORM(A)= 0.10442307D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.0318585D-05 conv= 1.00D-05. RLE energy= -0.2272298031 DE(Corr)= -0.22722987 E(CORR)= -460.33469542 Delta= 1.96D-07 NORM(A)= 0.10442308D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1190287D-05 conv= 1.00D-05. RLE energy= -0.2272297988 DE(Corr)= -0.22722979 E(CORR)= -460.33469534 Delta= 8.00D-08 NORM(A)= 0.10442308D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.0676101D-06 conv= 1.00D-05. RLE energy= -0.2272298169 DE(Corr)= -0.22722982 E(CORR)= -460.33469537 Delta=-2.88D-08 NORM(A)= 0.10442308D+01 CI/CC converged in 10 iterations to DelEn=-2.88D-08 Conv= 1.00D-07 ErrA1= 4.07D-06 Conv= 1.00D-05 Largest amplitude= 2.95D-02 Time for triples= 3732.53 seconds. T4(CCSD)= -0.85935008D-02 T5(CCSD)= 0.61392508D-04 CCSD(T)= -0.46034322748D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 3956.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.85100 -10.57563 -8.04272 -8.04062 -8.04062 Alpha occ. eigenvalues -- -1.11598 -0.62371 -0.47703 -0.47703 Alpha virt. eigenvalues -- 0.02936 0.10585 0.11551 0.11551 0.14428 Alpha virt. eigenvalues -- 0.19215 0.23936 0.23936 0.34733 0.34978 Alpha virt. eigenvalues -- 0.34978 0.43027 0.43623 0.43623 0.62203 Alpha virt. eigenvalues -- 0.62998 0.62998 0.66761 0.85446 0.85446 Alpha virt. eigenvalues -- 0.86079 0.86079 0.91859 0.93467 0.93467 Alpha virt. eigenvalues -- 0.96787 0.96787 1.08797 1.18880 1.18880 Alpha virt. eigenvalues -- 1.29269 1.29269 1.30114 1.37352 1.37352 Alpha virt. eigenvalues -- 1.75649 1.75649 1.77147 1.85611 2.50484 Alpha virt. eigenvalues -- 2.51473 2.51473 2.56064 2.56064 2.83398 Alpha virt. eigenvalues -- 2.83398 2.91281 3.02510 3.02510 3.05656 Alpha virt. eigenvalues -- 3.05656 3.06269 3.06269 3.29616 3.61642 Alpha virt. eigenvalues -- 3.90552 3.90552 4.38480 4.38480 4.48230 Alpha virt. eigenvalues -- 4.48230 4.74695 5.12132 7.46346 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.85100 -10.57563 -8.04272 -8.04062 -8.04062 1 1 Cl 1S 0.99953 -0.28121 -0.00118 0.00000 0.00000 2 2S 0.00200 0.97816 0.00513 0.00000 0.00000 3 3S 0.00025 -0.00848 0.00009 0.00000 0.00000 4 4S -0.00045 0.07993 -0.00184 0.00000 0.00000 5 5S 0.00004 0.00421 0.01111 0.00000 0.00000 6 6S 0.00000 0.00070 0.00065 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.97332 8 7PY 0.00000 0.00000 0.00000 0.97332 0.00000 9 7PZ -0.00007 -0.00348 0.97186 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00627 11 8PY 0.00000 0.00000 0.00000 -0.00627 0.00000 12 8PZ -0.00018 0.00118 -0.01231 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.05775 14 9PY 0.00000 0.00000 0.00000 0.05775 0.00000 15 9PZ 0.00007 -0.00133 0.06154 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00136 17 10PY 0.00000 0.00000 0.00000 0.00136 0.00000 18 10PZ 0.00000 -0.00123 -0.00253 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00060 20 11PY 0.00000 0.00000 0.00000 -0.00060 0.00000 21 11PZ 0.00000 -0.00021 -0.00031 0.00000 0.00000 22 12D 0 0.00001 0.00068 -0.00106 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00068 24 12D-1 0.00000 0.00000 0.00000 -0.00068 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00008 -0.00083 0.00437 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00124 29 13D-1 0.00000 0.00000 0.00000 0.00124 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00001 0.00049 0.00094 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00026 34 14D-1 0.00000 0.00000 0.00000 0.00026 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 -0.00001 -0.00014 0.00040 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00028 39 15F-1 0.00000 0.00000 0.00000 0.00028 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 -0.00001 0.00017 -0.00201 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00072 46 16F-1 0.00000 0.00000 0.00000 -0.00072 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00031 -0.00014 0.00000 0.00000 52 2S -0.00018 0.00078 -0.01068 0.00000 0.00000 53 3S -0.00001 -0.00240 -0.00433 0.00000 0.00000 54 4S 0.00000 -0.00005 -0.00003 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00013 56 5PY 0.00000 0.00000 0.00000 -0.00013 0.00000 57 5PZ 0.00000 0.00001 0.00019 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00132 59 6PY 0.00000 0.00000 0.00000 0.00132 0.00000 60 6PZ -0.00012 0.00049 -0.00535 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00055 62 7PY 0.00000 0.00000 0.00000 0.00055 0.00000 63 7PZ -0.00002 -0.00066 -0.00163 0.00000 0.00000 64 8D 0 -0.00001 -0.00019 0.00011 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 66 8D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 -0.00003 0.00021 -0.00079 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00105 71 9D-1 0.00000 0.00000 0.00000 0.00105 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -1.11598 -0.62371 -0.47703 -0.47703 0.02936 1 1 Cl 1S 0.07994 0.02331 0.00000 0.00000 0.00960 2 2S -0.29627 -0.08794 0.00000 0.00000 -0.04545 3 3S 0.57430 0.18003 0.00000 0.00000 0.05720 4 4S 0.06456 0.02836 0.00000 0.00000 0.00085 5 5S 0.35623 0.17778 0.00000 0.00000 0.65295 6 6S 0.00975 0.01735 0.00000 0.00000 2.23272 7 7PX 0.00000 0.00000 -0.25642 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 -0.25642 0.00000 9 7PZ 0.03005 -0.21203 0.00000 0.00000 0.02842 10 8PX 0.00000 0.00000 0.54712 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.54712 0.00000 12 8PZ -0.04741 0.42547 0.00000 0.00000 -0.09776 13 9PX 0.00000 0.00000 0.25435 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.25435 0.00000 15 9PZ -0.02343 0.20086 0.00000 0.00000 -0.02582 16 10PX 0.00000 0.00000 0.33459 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.33459 0.00000 18 10PZ -0.01533 0.18612 0.00000 0.00000 -0.77694 19 11PX 0.00000 0.00000 0.01693 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.01693 0.00000 21 11PZ 0.00018 0.00003 0.00000 0.00000 -0.56521 22 12D 0 0.01431 -0.04173 0.00000 0.00000 -0.00224 23 12D+1 0.00000 0.00000 -0.00632 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 -0.00632 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.01316 -0.03940 0.00000 0.00000 0.04711 28 13D+1 0.00000 0.00000 -0.00615 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 -0.00615 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00182 -0.00885 0.00000 0.00000 0.18305 33 14D+1 0.00000 0.00000 -0.00290 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 -0.00290 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 -0.00605 0.01276 0.00000 0.00000 -0.00047 38 15F+1 0.00000 0.00000 0.00487 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00487 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 -0.00170 0.00061 0.00000 0.00000 -0.03670 45 16F+1 0.00000 0.00000 0.00223 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00223 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.08385 -0.15423 0.00000 0.00000 -0.00314 52 2S 0.09925 -0.25275 0.00000 0.00000 -0.21292 53 3S -0.00474 -0.05988 0.00000 0.00000 -1.72940 54 4S 0.00061 0.00025 0.00000 0.00000 -1.96248 55 5PX 0.00000 0.00000 0.00605 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00605 0.00000 57 5PZ 0.01096 -0.01323 0.00000 0.00000 0.00698 58 6PX 0.00000 0.00000 0.02301 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.02301 0.00000 60 6PZ 0.01456 -0.01559 0.00000 0.00000 -0.08596 61 7PX 0.00000 0.00000 0.01216 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.01216 0.00000 63 7PZ -0.00678 0.01269 0.00000 0.00000 -0.57017 64 8D 0 0.00300 -0.00392 0.00000 0.00000 -0.00258 65 8D+1 0.00000 0.00000 0.00306 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00306 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00056 0.00536 0.00000 0.00000 -0.03100 70 9D+1 0.00000 0.00000 0.00555 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00555 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10585 0.11551 0.11551 0.14428 0.19215 1 1 Cl 1S -0.00482 0.00000 0.00000 -0.02292 -0.01208 2 2S 0.03709 0.00000 0.00000 0.05496 0.01854 3 3S -0.00717 0.00000 0.00000 -0.25000 -0.16025 4 4S -0.01227 0.00000 0.00000 -0.06178 -0.06164 5 5S -0.56014 0.00000 0.00000 1.48822 0.69674 6 6S -1.31919 0.00000 0.00000 4.66054 5.84729 7 7PX 0.00000 0.06617 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.06617 0.00000 0.00000 9 7PZ 0.04182 0.00000 0.00000 -0.09477 0.06803 10 8PX 0.00000 -0.03374 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.03374 0.00000 0.00000 12 8PZ -0.01608 0.00000 0.00000 0.06900 -0.11690 13 9PX 0.00000 -0.09166 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 -0.09166 0.00000 0.00000 15 9PZ -0.05395 0.00000 0.00000 0.10823 -0.07590 16 10PX 0.00000 -0.49992 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.49992 0.00000 0.00000 18 10PZ 0.07288 0.00000 0.00000 -1.50173 -2.47614 19 11PX 0.00000 1.34839 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 1.34839 0.00000 0.00000 21 11PZ 1.70923 0.00000 0.00000 -0.69102 -1.25673 22 12D 0 0.00456 0.00000 0.00000 0.03678 -0.06248 23 12D+1 0.00000 -0.00445 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 -0.00445 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.05922 0.00000 0.00000 0.17941 0.08544 28 13D+1 0.00000 0.03737 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.03737 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.17104 0.00000 0.00000 0.44482 0.55133 33 14D+1 0.00000 -0.08803 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 -0.08803 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 -0.00336 0.00000 0.00000 -0.01205 0.01622 38 15F+1 0.00000 -0.00433 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 -0.00433 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 -0.00567 0.00000 0.00000 -0.06789 -0.14538 45 16F+1 0.00000 -0.00158 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 -0.00158 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.03218 0.00000 0.00000 0.09828 -0.06379 52 2S -0.04082 0.00000 0.00000 -0.30998 -0.73524 53 3S 1.74194 0.00000 0.00000 -3.66090 -5.26021 54 4S 0.57332 0.00000 0.00000 -1.94343 -1.45508 55 5PX 0.00000 -0.00528 0.00000 0.00000 0.00000 56 5PY 0.00000 0.00000 -0.00528 0.00000 0.00000 57 5PZ -0.00330 0.00000 0.00000 -0.00231 0.01092 58 6PX 0.00000 0.03445 0.00000 0.00000 0.00000 59 6PY 0.00000 0.00000 0.03445 0.00000 0.00000 60 6PZ 0.05206 0.00000 0.00000 -0.28179 -0.26059 61 7PX 0.00000 -0.18051 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 -0.18051 0.00000 0.00000 63 7PZ 0.36865 0.00000 0.00000 -2.12696 -0.91613 64 8D 0 0.00128 0.00000 0.00000 -0.00983 -0.01085 65 8D+1 0.00000 0.00022 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00022 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.03711 0.00000 0.00000 -0.13807 0.03946 70 9D+1 0.00000 0.00600 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00600 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.23936 0.23936 0.34733 0.34978 0.34978 1 1 Cl 1S 0.00000 0.00000 0.01444 0.00000 0.00000 2 2S 0.00000 0.00000 -0.07889 0.00000 0.00000 3 3S 0.00000 0.00000 0.06806 0.00000 0.00000 4 4S 0.00000 0.00000 -0.02394 0.00000 0.00000 5 5S 0.00000 0.00000 4.15080 0.00000 0.00000 6 6S 0.00000 0.00000 1.58264 0.00000 0.00000 7 7PX 0.00000 0.02692 0.00000 0.00000 0.00000 8 7PY 0.02692 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.03421 0.00000 0.00000 10 8PX 0.00000 -0.05946 0.00000 0.00000 0.00000 11 8PY -0.05946 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 -0.62642 0.00000 0.00000 13 9PX 0.00000 -0.03161 0.00000 0.00000 0.00000 14 9PY -0.03161 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00865 0.00000 0.00000 16 10PX 0.00000 -1.14070 0.00000 0.00000 0.00000 17 10PY -1.14070 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 -1.70753 0.00000 0.00000 19 11PX 0.00000 -0.57135 0.00000 0.00000 0.00000 20 11PY -0.57135 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.60192 0.00000 0.00000 22 12D 0 0.00000 0.00000 -0.10731 0.00000 0.00000 23 12D+1 0.00000 -0.06628 0.00000 0.00000 0.00000 24 12D-1 -0.06628 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.14326 26 12D-2 0.00000 0.00000 0.00000 0.14326 0.00000 27 13D 0 0.00000 0.00000 0.24613 0.00000 0.00000 28 13D+1 0.00000 0.03257 0.00000 0.00000 0.00000 29 13D-1 0.03257 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.06926 31 13D-2 0.00000 0.00000 0.00000 -0.06926 0.00000 32 14D 0 0.00000 0.00000 -0.80200 0.00000 0.00000 33 14D+1 0.00000 0.40655 0.00000 0.00000 0.00000 34 14D-1 0.40655 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 1.01592 36 14D-2 0.00000 0.00000 0.00000 1.01592 0.00000 37 15F 0 0.00000 0.00000 -0.04972 0.00000 0.00000 38 15F+1 0.00000 0.03266 0.00000 0.00000 0.00000 39 15F-1 0.03266 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00290 41 15F-2 0.00000 0.00000 0.00000 0.00290 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.04604 0.00000 0.00000 45 16F+1 0.00000 -0.14588 0.00000 0.00000 0.00000 46 16F-1 -0.14588 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.01761 48 16F-2 0.00000 0.00000 0.00000 -0.01761 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 -0.07741 0.00000 0.00000 52 2S 0.00000 0.00000 -0.71180 0.00000 0.00000 53 3S 0.00000 0.00000 -3.52360 0.00000 0.00000 54 4S 0.00000 0.00000 -0.61279 0.00000 0.00000 55 5PX 0.00000 0.00909 0.00000 0.00000 0.00000 56 5PY 0.00909 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00000 0.00000 -0.00274 0.00000 0.00000 58 6PX 0.00000 0.12572 0.00000 0.00000 0.00000 59 6PY 0.12572 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00000 0.00000 -0.41668 0.00000 0.00000 61 7PX 0.00000 2.06807 0.00000 0.00000 0.00000 62 7PY 2.06807 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 -3.52222 0.00000 0.00000 64 8D 0 0.00000 0.00000 -0.02088 0.00000 0.00000 65 8D+1 0.00000 -0.00533 0.00000 0.00000 0.00000 66 8D-1 -0.00533 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00404 68 8D-2 0.00000 0.00000 0.00000 0.00404 0.00000 69 9D 0 0.00000 0.00000 -0.47546 0.00000 0.00000 70 9D+1 0.00000 0.30753 0.00000 0.00000 0.00000 71 9D-1 0.30753 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00897 73 9D-2 0.00000 0.00000 0.00000 -0.00897 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.43027 0.43623 0.43623 0.62203 0.62998 1 1 Cl 1S -0.00697 0.00000 0.00000 0.01191 0.00000 2 2S 0.14351 0.00000 0.00000 -0.05690 0.00000 3 3S 0.16248 0.00000 0.00000 0.08890 0.00000 4 4S 0.04273 0.00000 0.00000 0.06769 0.00000 5 5S -5.53664 0.00000 0.00000 -2.32607 0.00000 6 6S -8.00351 0.00000 0.00000 -0.40596 0.00000 7 7PX 0.00000 0.00000 0.02251 0.00000 0.14386 8 7PY 0.00000 0.02251 0.00000 0.00000 0.00000 9 7PZ -0.06334 0.00000 0.00000 0.11240 0.00000 10 8PX 0.00000 0.00000 -0.13513 0.00000 -1.06538 11 8PY 0.00000 -0.13513 0.00000 0.00000 0.00000 12 8PZ 0.66087 0.00000 0.00000 0.23624 0.00000 13 9PX 0.00000 0.00000 -0.01450 0.00000 -0.07759 14 9PY 0.00000 -0.01450 0.00000 0.00000 0.00000 15 9PZ 0.02944 0.00000 0.00000 -0.15961 0.00000 16 10PX 0.00000 0.00000 -1.10592 0.00000 2.83219 17 10PY 0.00000 -1.10592 0.00000 0.00000 0.00000 18 10PZ 4.08649 0.00000 0.00000 0.26609 0.00000 19 11PX 0.00000 0.00000 -0.72237 0.00000 -0.50882 20 11PY 0.00000 -0.72237 0.00000 0.00000 0.00000 21 11PZ 1.83146 0.00000 0.00000 -0.05440 0.00000 22 12D 0 -0.09178 0.00000 0.00000 -0.01375 0.00000 23 12D+1 0.00000 0.00000 0.14223 0.00000 0.00934 24 12D-1 0.00000 0.14223 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 -0.27146 0.00000 0.00000 -0.60493 0.00000 28 13D+1 0.00000 0.00000 0.05267 0.00000 -0.31406 29 13D-1 0.00000 0.05267 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -1.31837 0.00000 0.00000 1.46557 0.00000 33 14D+1 0.00000 0.00000 1.86889 0.00000 -0.64893 34 14D-1 0.00000 1.86889 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.03204 0.00000 0.00000 0.07235 0.00000 38 15F+1 0.00000 0.00000 0.03160 0.00000 -0.03032 39 15F-1 0.00000 0.03160 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.09502 0.00000 0.00000 -0.02449 0.00000 45 16F+1 0.00000 0.00000 -0.17317 0.00000 0.23645 46 16F-1 0.00000 -0.17317 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S -0.05248 0.00000 0.00000 -0.12607 0.00000 52 2S 0.47738 0.00000 0.00000 -1.15449 0.00000 53 3S 12.24848 0.00000 0.00000 2.79126 0.00000 54 4S 1.50823 0.00000 0.00000 -0.05256 0.00000 55 5PX 0.00000 0.00000 -0.02253 0.00000 0.03279 56 5PY 0.00000 -0.02253 0.00000 0.00000 0.00000 57 5PZ -0.04515 0.00000 0.00000 -0.02951 0.00000 58 6PX 0.00000 0.00000 0.13415 0.00000 -0.33743 59 6PY 0.00000 0.13415 0.00000 0.00000 0.00000 60 6PZ 0.59809 0.00000 0.00000 0.73756 0.00000 61 7PX 0.00000 0.00000 2.31237 0.00000 -1.22649 62 7PY 0.00000 2.31237 0.00000 0.00000 0.00000 63 7PZ 4.23793 0.00000 0.00000 1.49486 0.00000 64 8D 0 0.02177 0.00000 0.00000 0.04233 0.00000 65 8D+1 0.00000 0.00000 -0.01955 0.00000 0.00612 66 8D-1 0.00000 -0.01955 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.35423 0.00000 0.00000 0.30645 0.00000 70 9D+1 0.00000 0.00000 0.34755 0.00000 -0.58102 71 9D-1 0.00000 0.34755 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.62998 0.66761 0.85446 0.85446 0.86079 1 1 Cl 1S 0.00000 -0.02522 0.00000 0.00000 0.00000 2 2S 0.00000 0.16266 0.00000 0.00000 0.00000 3 3S 0.00000 -0.06807 0.00000 0.00000 0.00000 4 4S 0.00000 0.10393 0.00000 0.00000 0.00000 5 5S 0.00000 -3.54460 0.00000 0.00000 0.00000 6 6S 0.00000 -6.72916 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 -0.00194 0.00000 0.00000 8 7PY 0.14386 0.00000 0.00000 -0.00194 0.00000 9 7PZ 0.00000 0.11043 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 -0.43909 0.00000 0.00000 11 8PY -1.06538 0.00000 0.00000 -0.43909 0.00000 12 8PZ 0.00000 -0.73612 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.05066 0.00000 0.00000 14 9PY -0.07759 0.00000 0.00000 0.05066 0.00000 15 9PZ 0.00000 -0.09446 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 -0.11452 0.00000 0.00000 17 10PY 2.83219 0.00000 0.00000 -0.11452 0.00000 18 10PZ 0.00000 6.76436 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 -0.15899 0.00000 0.00000 20 11PY -0.50882 0.00000 0.00000 -0.15899 0.00000 21 11PZ 0.00000 0.64839 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.02071 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.07053 0.00000 0.00000 24 12D-1 0.00934 0.00000 0.00000 0.07053 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.08147 27 13D 0 0.00000 -0.66220 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.91249 0.00000 0.00000 29 13D-1 -0.31406 0.00000 0.00000 0.91249 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.38094 32 14D 0 0.00000 -1.92575 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 -0.63372 0.00000 0.00000 34 14D-1 -0.64893 0.00000 0.00000 -0.63372 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.85538 37 15F 0 0.00000 -0.02980 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.02990 0.00000 0.00000 39 15F-1 -0.03032 0.00000 0.00000 0.02990 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.00948 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.51262 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 -0.30834 0.00000 0.00000 46 16F-1 0.23645 0.00000 0.00000 -0.30834 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.00183 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 -0.06628 0.00000 0.00000 0.00000 52 2S 0.00000 2.55017 0.00000 0.00000 0.00000 53 3S 0.00000 9.08848 0.00000 0.00000 0.00000 54 4S 0.00000 1.01754 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.02464 0.00000 0.00000 56 5PY 0.03279 0.00000 0.00000 0.02464 0.00000 57 5PZ 0.00000 -0.00632 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 -0.41481 0.00000 0.00000 59 6PY -0.33743 0.00000 0.00000 -0.41481 0.00000 60 6PZ 0.00000 0.85405 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.56530 0.00000 0.00000 62 7PY -1.22649 0.00000 0.00000 0.56530 0.00000 63 7PZ 0.00000 1.99510 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.03630 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 -0.00992 0.00000 0.00000 66 8D-1 0.00612 0.00000 0.00000 -0.00992 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 -0.06146 69 9D 0 0.00000 -0.32004 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.80151 0.00000 0.00000 71 9D-1 -0.58102 0.00000 0.00000 0.80151 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 1.09186 31 32 33 34 35 V V V V V Eigenvalues -- 0.86079 0.91859 0.93467 0.93467 0.96787 1 1 Cl 1S 0.00000 -0.00875 0.00000 0.00000 0.00000 2 2S 0.00000 0.10850 0.00000 0.00000 0.00000 3 3S 0.00000 0.04276 0.00000 0.00000 0.00000 4 4S 0.00000 -0.08696 0.00000 0.00000 0.00000 5 5S 0.00000 5.56458 0.00000 0.00000 0.00000 6 6S 0.00000 1.16393 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00083 9 7PZ 0.00000 -0.09976 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.60579 12 8PZ 0.00000 -0.98903 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.06382 15 9PZ 0.00000 0.19326 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 -1.77531 18 10PZ 0.00000 -1.62345 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.45024 21 11PZ 0.00000 0.27707 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.13074 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.22527 25 12D+2 0.08147 0.00000 0.00000 0.19123 0.00000 26 12D-2 0.00000 0.00000 0.19123 0.00000 0.00000 27 13D 0 0.00000 1.05728 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.28290 30 13D+2 0.38094 0.00000 0.00000 1.12070 0.00000 31 13D-2 0.00000 0.00000 1.12070 0.00000 0.00000 32 14D 0 0.00000 -0.76225 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 1.84192 35 14D+2 -0.85538 0.00000 0.00000 -0.63783 0.00000 36 14D-2 0.00000 0.00000 -0.63783 0.00000 0.00000 37 15F 0 0.00000 -0.09195 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.06202 40 15F+2 -0.00948 0.00000 0.00000 -0.01529 0.00000 41 15F-2 0.00000 0.00000 -0.01529 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.10002 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.50982 47 16F+2 -0.00183 0.00000 0.00000 0.06250 0.00000 48 16F-2 0.00000 0.00000 0.06250 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.09273 0.00000 0.00000 0.00000 52 2S 0.00000 -1.23050 0.00000 0.00000 0.00000 53 3S 0.00000 -4.31814 0.00000 0.00000 0.00000 54 4S 0.00000 -0.35611 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00000 -0.03182 57 5PZ 0.00000 0.02328 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00000 0.48350 60 6PZ 0.00000 -0.78750 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 2.34873 63 7PZ 0.00000 -3.31215 0.00000 0.00000 0.00000 64 8D 0 0.00000 -0.03384 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02881 67 8D+2 -0.06146 0.00000 0.00000 0.03031 0.00000 68 8D-2 0.00000 0.00000 0.03031 0.00000 0.00000 69 9D 0 0.00000 -1.64660 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 1.58136 72 9D+2 1.09186 0.00000 0.00000 -0.44919 0.00000 73 9D-2 0.00000 0.00000 -0.44919 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.96787 1.08797 1.18880 1.18880 1.29269 1 1 Cl 1S 0.00000 0.03853 0.00000 0.00000 0.00000 2 2S 0.00000 0.06905 0.00000 0.00000 0.00000 3 3S 0.00000 0.76234 0.00000 0.00000 0.00000 4 4S 0.00000 0.19842 0.00000 0.00000 0.00000 5 5S 0.00000 -8.43711 0.00000 0.00000 0.00000 6 6S 0.00000 -5.63235 0.00000 0.00000 0.00000 7 7PX 0.00083 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.02853 9 7PZ 0.00000 0.12277 0.00000 0.00000 0.00000 10 8PX -0.60579 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.51731 12 8PZ 0.00000 0.97733 0.00000 0.00000 0.00000 13 9PX 0.06382 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.01539 15 9PZ 0.00000 -0.26510 0.00000 0.00000 0.00000 16 10PX -1.77531 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.45029 18 10PZ 0.00000 4.80731 0.00000 0.00000 0.00000 19 11PX -0.45024 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.07620 21 11PZ 0.00000 1.08891 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.20602 0.00000 0.00000 0.00000 23 12D+1 -0.22527 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.05173 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.17731 0.00000 0.00000 0.00000 28 13D+1 -0.28290 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.78521 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 -1.58326 0.00000 0.00000 0.00000 33 14D+1 1.84192 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.23866 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.02146 0.00000 0.00000 0.00000 38 15F+1 0.06202 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.11908 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 -0.18799 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 -0.18799 0.00000 44 16F 0 0.00000 0.35788 0.00000 0.00000 0.00000 45 16F+1 -0.50982 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.80275 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 1.12128 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 1.12128 0.00000 51 2 H 1S 0.00000 -0.07946 0.00000 0.00000 0.00000 52 2S 0.00000 1.26776 0.00000 0.00000 0.00000 53 3S 0.00000 11.63829 0.00000 0.00000 0.00000 54 4S 0.00000 0.85656 0.00000 0.00000 0.00000 55 5PX -0.03182 0.00000 0.00000 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00000 -0.02842 57 5PZ 0.00000 -0.04001 0.00000 0.00000 0.00000 58 6PX 0.48350 0.00000 0.00000 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00000 0.35843 60 6PZ 0.00000 1.57227 0.00000 0.00000 0.00000 61 7PX 2.34873 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.26048 63 7PZ 0.00000 4.01972 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.03265 0.00000 0.00000 0.00000 65 8D+1 -0.02881 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 -0.04312 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 1.21975 0.00000 0.00000 0.00000 70 9D+1 1.58136 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 1.08016 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 1.29269 1.30114 1.37352 1.37352 1.75649 1 1 Cl 1S 0.00000 0.06605 0.00000 0.00000 0.00000 2 2S 0.00000 0.21412 0.00000 0.00000 0.00000 3 3S 0.00000 1.48145 0.00000 0.00000 0.00000 4 4S 0.00000 0.27339 0.00000 0.00000 0.00000 5 5S 0.00000 -4.93115 0.00000 0.00000 0.00000 6 6S 0.00000 -2.25277 0.00000 0.00000 0.00000 7 7PX 0.02853 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.09765 9 7PZ 0.00000 0.02345 0.00000 0.00000 0.00000 10 8PX -0.51731 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.59780 12 8PZ 0.00000 0.09526 0.00000 0.00000 0.00000 13 9PX -0.01539 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 -0.17307 15 9PZ 0.00000 -0.05863 0.00000 0.00000 0.00000 16 10PX -0.45029 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 -2.53019 18 10PZ 0.00000 2.69070 0.00000 0.00000 0.00000 19 11PX 0.07620 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.02543 21 11PZ 0.00000 0.34881 0.00000 0.00000 0.00000 22 12D 0 0.00000 -0.02620 0.00000 0.00000 0.00000 23 12D+1 0.05173 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.14231 25 12D+2 0.00000 0.00000 0.00000 -0.01350 0.00000 26 12D-2 0.00000 0.00000 -0.01350 0.00000 0.00000 27 13D 0 0.00000 -0.37423 0.00000 0.00000 0.00000 28 13D+1 0.78521 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 1.35482 30 13D+2 0.00000 0.00000 0.00000 -0.12893 0.00000 31 13D-2 0.00000 0.00000 -0.12893 0.00000 0.00000 32 14D 0 0.00000 -0.28416 0.00000 0.00000 0.00000 33 14D+1 -0.23866 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 1.39712 35 14D+2 0.00000 0.00000 0.00000 -0.38708 0.00000 36 14D-2 0.00000 0.00000 -0.38708 0.00000 0.00000 37 15F 0 0.00000 0.19918 0.00000 0.00000 0.00000 38 15F+1 -0.11908 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.17541 40 15F+2 0.00000 0.00000 0.00000 -0.20108 0.00000 41 15F-2 0.00000 0.00000 -0.20108 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 -0.95187 0.00000 0.00000 0.00000 45 16F+1 0.80275 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 -1.70912 47 16F+2 0.00000 0.00000 0.00000 1.41412 0.00000 48 16F-2 0.00000 0.00000 1.41412 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.02102 0.00000 0.00000 0.00000 52 2S 0.00000 0.11672 0.00000 0.00000 0.00000 53 3S 0.00000 5.63675 0.00000 0.00000 0.00000 54 4S 0.00000 0.23045 0.00000 0.00000 0.00000 55 5PX -0.02842 0.00000 0.00000 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00000 -0.10851 57 5PZ 0.00000 -0.01374 0.00000 0.00000 0.00000 58 6PX 0.35843 0.00000 0.00000 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00000 2.85073 60 6PZ 0.00000 0.75208 0.00000 0.00000 0.00000 61 7PX 0.26048 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 1.69152 63 7PZ 0.00000 1.76560 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.10846 0.00000 0.00000 0.00000 65 8D+1 -0.04312 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.02092 67 8D+2 0.00000 0.00000 0.00000 -0.01780 0.00000 68 8D-2 0.00000 0.00000 -0.01780 0.00000 0.00000 69 9D 0 0.00000 -0.42290 0.00000 0.00000 0.00000 70 9D+1 1.08016 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 1.73489 72 9D+2 0.00000 0.00000 0.00000 0.97425 0.00000 73 9D-2 0.00000 0.00000 0.97425 0.00000 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 1.75649 1.77147 1.85611 2.50484 2.51473 1 1 Cl 1S 0.00000 -0.11175 0.03718 0.00854 0.00000 2 2S 0.00000 -0.41408 0.01364 -0.01722 0.00000 3 3S 0.00000 -2.73707 0.61570 0.19315 0.00000 4 4S 0.00000 -0.88089 -0.17735 0.32518 0.00000 5 5S 0.00000 11.86007 10.31711 -2.85653 0.00000 6 6S 0.00000 6.03212 3.44680 -0.25877 0.00000 7 7PX 0.09765 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.04935 0.07873 -0.14077 0.00000 10 8PX -0.59780 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 -1.13543 -3.78973 0.50553 0.00000 13 9PX -0.17307 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.02780 -0.01201 0.34447 0.00000 16 10PX -2.53019 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 -9.40574 -4.74582 2.02276 0.00000 19 11PX -0.02543 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 -0.73815 -0.37232 -0.33812 0.00000 22 12D 0 0.00000 0.10366 -0.07428 1.15503 0.00000 23 12D+1 0.14231 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 -1.31144 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 2.02733 2.82861 -2.12599 0.00000 28 13D+1 1.35482 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 1.37096 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 3.15575 0.36259 0.09146 0.00000 33 14D+1 1.39712 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.54361 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00162 -0.02547 0.33065 0.00000 38 15F+1 0.17541 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.01514 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 -1.92335 -0.79999 0.20146 0.00000 45 16F+1 -1.70912 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.02998 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.10638 -0.28613 -0.53138 0.00000 52 2S 0.00000 -7.73703 -5.55497 3.33712 0.00000 53 3S 0.00000 -11.23833 -9.20670 0.82055 0.00000 54 4S 0.00000 -0.74147 -0.44615 0.03652 0.00000 55 5PX -0.10851 0.00000 0.00000 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00000 -0.00227 0.13390 0.17999 0.00000 58 6PX 2.85073 0.00000 0.00000 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00000 -2.23569 -4.80065 0.88625 0.00000 61 7PX 1.69152 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 -2.51607 -3.47205 0.51273 0.00000 64 8D 0 0.00000 -0.15012 -0.13193 0.13017 0.00000 65 8D+1 0.02092 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.01098 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.73500 -1.55595 -0.12773 0.00000 70 9D+1 1.73489 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 -0.07025 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 2.51473 2.56064 2.56064 2.83398 2.83398 1 1 Cl 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.27929 0.00000 0.56252 8 7PY 0.00000 0.27929 0.00000 0.56252 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.75938 0.00000 2.37294 11 8PY 0.00000 0.75938 0.00000 2.37294 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 -0.82607 0.00000 -1.79466 14 9PY 0.00000 -0.82607 0.00000 -1.79466 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 -0.54223 0.00000 -0.13012 17 10PY 0.00000 -0.54223 0.00000 -0.13012 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.23790 0.00000 0.24321 20 11PY 0.00000 0.23790 0.00000 0.24321 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 -1.18377 0.00000 0.53787 24 12D-1 0.00000 -1.18377 0.00000 0.53787 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 -1.31144 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 1.55892 0.00000 -1.27274 29 13D-1 0.00000 1.55892 0.00000 -1.27274 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 1.37096 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 -0.58851 0.00000 -0.11831 34 14D-1 0.00000 -0.58851 0.00000 -0.11831 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 -0.54361 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.11056 0.00000 -0.42435 39 15F-1 0.00000 0.11056 0.00000 -0.42435 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 -0.01514 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 -0.28754 0.00000 0.82819 46 16F-1 0.00000 -0.28754 0.00000 0.82819 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 -0.02998 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.05250 0.00000 -0.13876 56 5PY 0.00000 0.05250 0.00000 -0.13876 0.00000 57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.47115 0.00000 -1.08991 59 6PY 0.00000 0.47115 0.00000 -1.08991 0.00000 60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 -0.18430 0.00000 -0.46458 62 7PY 0.00000 -0.18430 0.00000 -0.46458 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.12142 0.00000 -0.09557 66 8D-1 0.00000 0.12142 0.00000 -0.09557 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.01098 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.13346 0.00000 -0.76133 71 9D-1 0.00000 0.13346 0.00000 -0.76133 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 -0.07025 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 2.91281 3.02510 3.02510 3.05656 3.05656 1 1 Cl 1S 0.02263 0.00000 0.00000 0.00000 0.00000 2 2S 0.00210 0.00000 0.00000 0.00000 0.00000 3 3S 0.46008 0.00000 0.00000 0.00000 0.00000 4 4S 0.20626 0.00000 0.00000 0.00000 0.00000 5 5S 3.20835 0.00000 0.00000 0.00000 0.00000 6 6S 1.20331 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.16997 0.00000 0.00000 8 7PY 0.00000 0.16997 0.00000 0.00000 0.00000 9 7PZ 0.11624 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.81753 0.00000 0.00000 11 8PY 0.00000 0.81753 0.00000 0.00000 0.00000 12 8PZ -0.68857 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 -0.53818 0.00000 0.00000 14 9PY 0.00000 -0.53818 0.00000 0.00000 0.00000 15 9PZ -0.41994 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00984 0.00000 0.00000 17 10PY 0.00000 0.00984 0.00000 0.00000 0.00000 18 10PZ -1.14521 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 -0.03009 0.00000 0.00000 20 11PY 0.00000 -0.03009 0.00000 0.00000 0.00000 21 11PZ -0.07386 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.56069 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.37816 0.00000 0.00000 24 12D-1 0.00000 0.37816 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 -0.29795 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 -0.70426 0.00000 0.00000 29 13D-1 0.00000 -0.70426 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.09244 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.17475 0.00000 0.00000 34 14D-1 0.00000 0.17475 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 -0.76364 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 1.18864 0.00000 0.00000 39 15F-1 0.00000 1.18864 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 1.37636 43 15F-3 0.00000 0.00000 0.00000 1.37636 0.00000 44 16F 0 0.81619 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 -0.63258 0.00000 0.00000 46 16F-1 0.00000 -0.63258 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.82002 50 16F-3 0.00000 0.00000 0.00000 -0.82002 0.00000 51 2 H 1S 1.11727 0.00000 0.00000 0.00000 0.00000 52 2S -1.63660 0.00000 0.00000 0.00000 0.00000 53 3S -3.17122 0.00000 0.00000 0.00000 0.00000 54 4S -0.26502 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.21700 0.00000 0.00000 56 5PY 0.00000 0.21700 0.00000 0.00000 0.00000 57 5PZ 0.09950 0.00000 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 -0.52766 0.00000 0.00000 59 6PY 0.00000 -0.52766 0.00000 0.00000 0.00000 60 6PZ -1.56723 0.00000 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.01927 0.00000 0.00000 62 7PY 0.00000 0.01927 0.00000 0.00000 0.00000 63 7PZ -1.71618 0.00000 0.00000 0.00000 0.00000 64 8D 0 0.16626 0.00000 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.16940 0.00000 0.00000 66 8D-1 0.00000 0.16940 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 -0.95271 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 -0.54297 0.00000 0.00000 71 9D-1 0.00000 -0.54297 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 V V V V V Eigenvalues -- 3.06269 3.06269 3.29616 3.61642 3.90552 1 1 Cl 1S 0.00000 0.00000 -0.01601 -0.00564 0.00000 2 2S 0.00000 0.00000 0.10750 -0.43669 0.00000 3 3S 0.00000 0.00000 -0.18784 -0.80488 0.00000 4 4S 0.00000 0.00000 -0.25627 -0.20898 0.00000 5 5S 0.00000 0.00000 -1.05300 14.37534 0.00000 6 6S 0.00000 0.00000 0.22290 3.20428 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.11890 -0.79056 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 1.21462 -7.70360 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 -0.37913 2.76525 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 -0.60023 -6.37726 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.03897 -0.31261 0.00000 22 12D 0 0.00000 0.00000 0.04922 -0.32579 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 -0.03922 0.00000 0.00000 0.03564 26 12D-2 -0.03922 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 -0.54625 4.36755 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.09657 0.00000 0.00000 -0.09805 31 13D-2 0.09657 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.66593 1.42484 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.05710 0.00000 0.00000 0.23205 36 14D-2 0.05710 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 1.26944 -0.30779 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 1.36102 0.00000 0.00000 0.46308 41 15F-2 1.36102 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 -0.84160 -1.52834 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 -0.99012 0.00000 0.00000 -0.31114 48 16F-2 -0.99012 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 0.81751 0.67679 0.00000 52 2S 0.00000 0.00000 -0.78183 -11.44265 0.00000 53 3S 0.00000 0.00000 0.90501 -8.96038 0.00000 54 4S 0.00000 0.00000 -0.08122 -0.41100 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00000 0.00000 -0.28886 -0.11619 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00000 0.00000 1.07366 -5.77508 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.49853 -3.19413 0.00000 64 8D 0 0.00000 0.00000 0.35880 -0.21383 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 -0.25191 0.00000 0.00000 1.09511 68 8D-2 -0.25191 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.22103 -0.87902 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 -0.17294 0.00000 0.00000 -0.55781 73 9D-2 -0.17294 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 3.90552 4.38480 4.38480 4.48230 4.48230 1 1 Cl 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 -0.08455 0.01027 0.00000 8 7PY 0.00000 -0.08455 0.00000 0.00000 0.01027 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 -0.90210 0.00197 0.00000 11 8PY 0.00000 -0.90210 0.00000 0.00000 0.00197 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.34885 0.02034 0.00000 14 9PY 0.00000 0.34885 0.00000 0.00000 0.02034 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 -0.63671 1.04175 0.00000 17 10PY 0.00000 -0.63671 0.00000 0.00000 1.04175 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.05903 0.04912 0.00000 20 11PY 0.00000 0.05903 0.00000 0.00000 0.04912 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 -0.05890 0.15590 0.00000 24 12D-1 0.00000 -0.05890 0.00000 0.00000 0.15590 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.03564 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 1.02044 -0.04199 0.00000 29 13D-1 0.00000 1.02044 0.00000 0.00000 -0.04199 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 -0.09805 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.32416 -0.72064 0.00000 34 14D-1 0.00000 0.32416 0.00000 0.00000 -0.72064 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.23205 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 -0.14165 -0.86607 0.00000 39 15F-1 0.00000 -0.14165 0.00000 0.00000 -0.86607 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.46308 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 -0.62879 0.62239 0.00000 46 16F-1 0.00000 -0.62879 0.00000 0.00000 0.62239 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 -0.31114 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 -1.11392 0.89786 0.00000 56 5PY 0.00000 -1.11392 0.00000 0.00000 0.89786 57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 2.07387 -0.94853 0.00000 59 6PY 0.00000 2.07387 0.00000 0.00000 -0.94853 60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.19402 -0.79839 0.00000 62 7PY 0.00000 0.19402 0.00000 0.00000 -0.79839 63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.88156 0.95403 0.00000 66 8D-1 0.00000 0.88156 0.00000 0.00000 0.95403 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 1.09511 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.51714 -0.76156 0.00000 71 9D-1 0.00000 0.51714 0.00000 0.00000 -0.76156 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 -0.55781 0.00000 0.00000 0.00000 0.00000 71 72 73 V V V Eigenvalues -- 4.74695 5.12132 7.46346 1 1 Cl 1S -0.01421 0.00363 0.14251 2 2S -0.60324 -1.12523 3.72807 3 3S -1.10052 -1.33729 7.13000 4 4S 0.53648 1.04148 -4.67440 5 5S -1.91096 10.65805 1.52841 6 6S -1.36706 3.43327 -0.99375 7 7PX 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 9 7PZ 0.04720 -0.07172 -0.29348 10 8PX 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 12 8PZ 0.55711 -3.98098 -6.11402 13 9PX 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 15 9PZ 0.07237 0.30646 1.11177 16 10PX 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 18 10PZ 0.99518 -5.68586 0.78250 19 11PX 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 21 11PZ 0.24163 -0.43778 0.31982 22 12D 0 0.13635 0.54517 0.46604 23 12D+1 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 27 13D 0 0.01578 2.23765 2.55552 28 13D+1 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 32 14D 0 -0.13534 1.50068 -0.91016 33 14D+1 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 37 15F 0 -0.64808 -0.30742 -0.89246 38 15F+1 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 44 16F 0 0.15362 -0.75242 0.06334 45 16F+1 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 51 2 H 1S -0.53901 0.90636 0.51072 52 2S 0.80834 -7.96155 -6.08166 53 3S 3.00998 -8.12583 0.70245 54 4S 0.20771 -0.42138 0.09013 55 5PX 0.00000 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 57 5PZ -1.53163 0.11619 -0.29636 58 6PX 0.00000 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 60 6PZ 1.90774 -4.43648 -4.81652 61 7PX 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 63 7PZ 1.06469 -2.41629 -0.54367 64 8D 0 -0.09721 -1.48070 -1.14041 65 8D+1 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 69 9D 0 0.78149 -0.22587 -1.33381 70 9D+1 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Cl 1S 1.08508 2 2S -0.29882 1.05233 3 3S 0.05274 -0.19427 0.36230 4 4S -0.01710 0.05655 0.04151 0.01136 5 5S 0.03147 -0.11700 0.23655 0.02836 0.15864 6 6S 0.00098 -0.00372 0.00872 0.00118 0.00657 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ -0.00277 0.01133 -0.02080 -0.00614 -0.01621 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00563 -0.02228 0.04936 0.00912 0.05862 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00318 -0.01171 0.02272 0.00396 0.02804 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00346 -0.01304 0.02471 0.00419 0.02759 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00008 -0.00026 0.00011 0.00000 0.00006 22 12D 0 -0.00001 0.00009 0.00070 -0.00020 -0.00233 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00044 -0.00123 0.00047 -0.00034 -0.00227 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00050 0.00180 -0.00264 -0.00033 -0.00221 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 -0.00016 0.00053 -0.00118 -0.00004 0.00012 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 -0.00018 0.00061 -0.00087 -0.00008 -0.00052 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00302 -0.01098 0.02039 0.00106 0.00245 52 2S 0.00166 -0.00647 0.01149 -0.00068 -0.00969 53 3S -0.00110 0.00430 -0.01348 -0.00219 -0.01239 54 4S 0.00007 -0.00025 0.00039 0.00004 0.00026 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00056 -0.00207 0.00391 0.00033 0.00155 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00055 -0.00249 0.00555 0.00055 0.00236 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ -0.00008 0.00024 -0.00160 -0.00013 -0.00018 64 8D 0 0.00019 -0.00073 0.00102 0.00007 0.00037 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00008 -0.00043 0.00129 0.00021 0.00114 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6S 0.00040 7 7PX 0.00000 1.01309 8 7PY 0.00000 0.00000 1.01309 9 7PZ -0.00276 0.00000 0.00000 0.99039 10 8PX 0.00000 -0.14639 0.00000 0.00000 0.29938 11 8PY 0.00000 0.00000 -0.14639 0.00000 0.00000 12 8PZ 0.00691 0.00000 0.00000 -0.10360 0.00000 13 9PX 0.00000 -0.00901 0.00000 0.00000 0.13880 14 9PY 0.00000 0.00000 -0.00901 0.00000 0.00000 15 9PZ 0.00330 0.00000 0.00000 0.01652 0.00000 16 10PX 0.00000 -0.08447 0.00000 0.00000 0.18305 17 10PY 0.00000 0.00000 -0.08447 0.00000 0.00000 18 10PZ 0.00308 0.00000 0.00000 -0.04237 0.00000 19 11PX 0.00000 -0.00493 0.00000 0.00000 0.00927 20 11PY 0.00000 0.00000 -0.00493 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 -0.00030 0.00000 22 12D 0 -0.00058 0.00000 0.00000 0.00825 0.00000 23 12D+1 0.00000 0.00096 0.00000 0.00000 -0.00345 24 12D-1 0.00000 0.00000 0.00096 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 -0.00055 0.00000 0.00000 0.01299 0.00000 28 13D+1 0.00000 0.00278 0.00000 0.00000 -0.00337 29 13D-1 0.00000 0.00000 0.00278 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00017 0.00000 0.00000 0.00273 0.00000 33 14D+1 0.00000 0.00099 0.00000 0.00000 -0.00159 34 14D-1 0.00000 0.00000 0.00099 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00016 0.00000 0.00000 -0.00250 0.00000 38 15F+1 0.00000 -0.00098 0.00000 0.00000 0.00266 39 15F-1 0.00000 0.00000 -0.00098 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 -0.00001 0.00000 0.00000 -0.00214 0.00000 45 16F+1 0.00000 -0.00127 0.00000 0.00000 0.00122 46 16F-1 0.00000 0.00000 -0.00127 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S -0.00186 0.00000 0.00000 0.03509 0.00000 52 2S -0.00342 0.00000 0.00000 0.04620 0.00000 53 3S -0.00109 0.00000 0.00000 0.00836 0.00000 54 4S 0.00001 0.00000 0.00000 -0.00006 0.00000 55 5PX 0.00000 -0.00168 0.00000 0.00000 0.00331 56 5PY 0.00000 0.00000 -0.00168 0.00000 0.00000 57 5PZ -0.00012 0.00000 0.00000 0.00332 0.00000 58 6PX 0.00000 -0.00461 0.00000 0.00000 0.01258 59 6PY 0.00000 0.00000 -0.00461 0.00000 0.00000 60 6PZ -0.00013 0.00000 0.00000 -0.00146 0.00000 61 7PX 0.00000 -0.00259 0.00000 0.00000 0.00665 62 7PY 0.00000 0.00000 -0.00259 0.00000 0.00000 63 7PZ 0.00015 0.00000 0.00000 -0.00447 0.00000 64 8D 0 -0.00004 0.00000 0.00000 0.00103 0.00000 65 8D+1 0.00000 -0.00081 0.00000 0.00000 0.00167 66 8D-1 0.00000 0.00000 -0.00081 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00010 0.00000 0.00000 -0.00188 0.00000 70 9D+1 0.00000 -0.00040 0.00000 0.00000 0.00303 71 9D-1 0.00000 0.00000 -0.00040 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 8PY 0.29938 12 8PZ 0.00000 0.18342 13 9PX 0.00000 0.00000 0.06803 14 9PY 0.13880 0.00000 0.00000 0.06803 15 9PZ 0.00000 0.08581 0.00000 0.00000 0.04468 16 10PX 0.00000 0.00000 0.08518 0.00000 0.00000 17 10PY 0.18305 0.00000 0.00000 0.08518 0.00000 18 10PZ 0.00000 0.07994 0.00000 0.00000 0.03759 19 11PX 0.00000 0.00000 0.00427 0.00000 0.00000 20 11PY 0.00927 0.00000 0.00000 0.00427 0.00000 21 11PZ 0.00000 0.00001 0.00000 0.00000 -0.00002 22 12D 0 0.00000 -0.01842 0.00000 0.00000 -0.00878 23 12D+1 0.00000 0.00000 -0.00165 0.00000 0.00000 24 12D-1 -0.00345 0.00000 0.00000 -0.00165 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 -0.01744 0.00000 0.00000 -0.00795 28 13D+1 0.00000 0.00000 -0.00149 0.00000 0.00000 29 13D-1 -0.00337 0.00000 0.00000 -0.00149 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 -0.00369 0.00000 0.00000 -0.00168 33 14D+1 0.00000 0.00000 -0.00072 0.00000 0.00000 34 14D-1 -0.00159 0.00000 0.00000 -0.00072 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00571 0.00000 0.00000 0.00273 38 15F+1 0.00000 0.00000 0.00125 0.00000 0.00000 39 15F-1 0.00266 0.00000 0.00000 0.00125 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00036 0.00000 0.00000 0.00004 45 16F+1 0.00000 0.00000 0.00053 0.00000 0.00000 46 16F-1 0.00122 0.00000 0.00000 0.00053 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 -0.06959 0.00000 0.00000 -0.03295 52 2S 0.00000 -0.11211 0.00000 0.00000 -0.05375 53 3S 0.00000 -0.02520 0.00000 0.00000 -0.01218 54 4S 0.00000 0.00008 0.00000 0.00000 0.00003 55 5PX 0.00000 0.00000 0.00153 0.00000 0.00000 56 5PY 0.00331 0.00000 0.00000 0.00153 0.00000 57 5PZ 0.00000 -0.00615 0.00000 0.00000 -0.00290 58 6PX 0.00000 0.00000 0.00593 0.00000 0.00000 59 6PY 0.01258 0.00000 0.00000 0.00593 0.00000 60 6PZ 0.00000 -0.00726 0.00000 0.00000 -0.00380 61 7PX 0.00000 0.00000 0.00313 0.00000 0.00000 62 7PY 0.00665 0.00000 0.00000 0.00313 0.00000 63 7PZ 0.00000 0.00574 0.00000 0.00000 0.00261 64 8D 0 0.00000 -0.00181 0.00000 0.00000 -0.00085 65 8D+1 0.00000 0.00000 0.00078 0.00000 0.00000 66 8D-1 0.00167 0.00000 0.00000 0.00078 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00226 0.00000 0.00000 0.00101 70 9D+1 0.00000 0.00000 0.00147 0.00000 0.00000 71 9D-1 0.00303 0.00000 0.00000 0.00147 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 10PX 0.11195 17 10PY 0.00000 0.11195 18 10PZ 0.00000 0.00000 0.03488 19 11PX 0.00566 0.00000 0.00000 0.00029 20 11PY 0.00000 0.00566 0.00000 0.00000 0.00029 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 -0.00798 0.00000 0.00000 23 12D+1 -0.00212 0.00000 0.00000 -0.00011 0.00000 24 12D-1 0.00000 -0.00212 0.00000 0.00000 -0.00011 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 -0.00754 0.00000 0.00000 28 13D+1 -0.00206 0.00000 0.00000 -0.00010 0.00000 29 13D-1 0.00000 -0.00206 0.00000 0.00000 -0.00010 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 -0.00162 0.00000 0.00000 33 14D+1 -0.00097 0.00000 0.00000 -0.00005 0.00000 34 14D-1 0.00000 -0.00097 0.00000 0.00000 -0.00005 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00247 0.00000 0.00000 38 15F+1 0.00163 0.00000 0.00000 0.00008 0.00000 39 15F-1 0.00000 0.00163 0.00000 0.00000 0.00008 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00014 0.00000 0.00000 45 16F+1 0.00074 0.00000 0.00000 0.00004 0.00000 46 16F-1 0.00000 0.00074 0.00000 0.00000 0.00004 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 -0.02999 0.00000 0.00000 52 2S 0.00000 0.00000 -0.04854 0.00000 0.00000 53 3S 0.00000 0.00000 -0.01106 0.00000 0.00000 54 4S 0.00000 0.00000 0.00004 0.00000 0.00000 55 5PX 0.00202 0.00000 0.00000 0.00010 0.00000 56 5PY 0.00000 0.00202 0.00000 0.00000 0.00010 57 5PZ 0.00000 0.00000 -0.00263 0.00000 0.00000 58 6PX 0.00770 0.00000 0.00000 0.00039 0.00000 59 6PY 0.00000 0.00770 0.00000 0.00000 0.00039 60 6PZ 0.00000 0.00000 -0.00311 0.00000 0.00000 61 7PX 0.00407 0.00000 0.00000 0.00021 0.00000 62 7PY 0.00000 0.00407 0.00000 0.00000 0.00021 63 7PZ 0.00000 0.00000 0.00247 0.00000 0.00000 64 8D 0 0.00000 0.00000 -0.00078 0.00000 0.00000 65 8D+1 0.00102 0.00000 0.00000 0.00005 0.00000 66 8D-1 0.00000 0.00102 0.00000 0.00000 0.00005 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00099 0.00000 0.00000 70 9D+1 0.00186 0.00000 0.00000 0.00009 0.00000 71 9D-1 0.00000 0.00186 0.00000 0.00000 0.00009 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11PZ 0.00000 22 12D 0 0.00000 0.00195 23 12D+1 0.00000 0.00000 0.00004 24 12D-1 0.00000 0.00000 0.00000 0.00004 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00183 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00004 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00004 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00034 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00002 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00002 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 -0.00062 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 -0.00003 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 -0.00005 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00001 0.00764 0.00000 0.00000 0.00000 52 2S 0.00001 0.01198 0.00000 0.00000 0.00000 53 3S 0.00000 0.00243 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 -0.00004 0.00000 57 5PZ 0.00000 0.00071 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 -0.00015 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 -0.00015 0.00000 60 6PZ 0.00000 0.00087 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 -0.00008 0.00000 63 7PZ 0.00000 -0.00063 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00021 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 -0.00021 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 -0.00004 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 12D-2 0.00000 27 13D 0 0.00000 0.00175 28 13D+1 0.00000 0.00000 0.00004 29 13D-1 0.00000 0.00000 0.00000 0.00004 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00033 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00002 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00002 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 -0.00058 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 -0.00003 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 -0.00006 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00718 0.00000 0.00000 0.00000 52 2S 0.00000 0.01122 0.00000 0.00000 0.00000 53 3S 0.00000 0.00228 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 -0.00004 0.00000 57 5PZ 0.00000 0.00067 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 -0.00014 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 -0.00014 0.00000 60 6PZ 0.00000 0.00078 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 -0.00007 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 -0.00007 0.00000 63 7PZ 0.00000 -0.00060 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00019 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 -0.00021 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13D-2 0.00000 32 14D 0 0.00000 0.00008 33 14D+1 0.00000 0.00000 0.00001 34 14D-1 0.00000 0.00000 0.00000 0.00001 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 -0.00010 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00121 0.00000 0.00000 0.00000 52 2S 0.00000 0.00205 0.00000 0.00000 0.00000 53 3S 0.00000 0.00053 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000 57 5PZ 0.00000 0.00010 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 -0.00007 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 -0.00007 0.00000 60 6PZ 0.00000 0.00011 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 -0.00004 0.00000 63 7PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 14D-2 0.00000 37 15F 0 0.00000 0.00020 38 15F+1 0.00000 0.00000 0.00002 39 15F-1 0.00000 0.00000 0.00000 0.00002 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 -0.00248 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00383 0.00000 0.00000 0.00000 53 3S 0.00000 -0.00074 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00003 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00003 0.00000 57 5PZ 0.00000 -0.00024 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00011 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00011 0.00000 60 6PZ 0.00000 -0.00029 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00006 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00006 0.00000 63 7PZ 0.00000 0.00020 0.00000 0.00000 0.00000 64 8D 0 0.00000 -0.00007 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00006 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00003 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00003 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 15F-2 0.00000 42 15F+3 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00001 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00001 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 0.00000 -0.00024 0.00000 52 2S 0.00000 0.00000 0.00000 -0.00030 0.00000 53 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00005 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00003 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000 64 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16F-1 0.00001 47 16F+2 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 6PY 0.00005 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00003 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2 H 1S 0.03082 52 2S 0.04730 0.07385 53 3S 0.00884 0.01471 0.00363 54 4S 0.00001 0.00000 -0.00002 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00004 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00296 0.00443 0.00074 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00014 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00363 0.00544 0.00089 0.00001 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00007 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ -0.00253 -0.00386 -0.00072 0.00000 0.00000 64 8D 0 0.00086 0.00129 0.00022 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 -0.00078 -0.00129 -0.00032 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5PY 0.00004 57 5PZ 0.00000 0.00030 58 6PX 0.00000 0.00000 0.00053 59 6PY 0.00014 0.00000 0.00000 0.00053 60 6PZ 0.00000 0.00036 0.00000 0.00000 0.00048 61 7PX 0.00000 0.00000 0.00028 0.00000 0.00000 62 7PY 0.00007 0.00000 0.00000 0.00028 0.00000 63 7PZ 0.00000 -0.00024 0.00000 0.00000 -0.00029 64 8D 0 0.00000 0.00008 0.00000 0.00000 0.00010 65 8D+1 0.00000 0.00000 0.00007 0.00000 0.00000 66 8D-1 0.00002 0.00000 0.00000 0.00007 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 -0.00006 0.00000 0.00000 -0.00007 70 9D+1 0.00000 0.00000 0.00013 0.00000 0.00000 71 9D-1 0.00003 0.00000 0.00000 0.00013 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7PX 0.00015 62 7PY 0.00000 0.00015 63 7PZ 0.00000 0.00000 0.00021 64 8D 0 0.00000 0.00000 -0.00007 0.00002 65 8D+1 0.00004 0.00000 0.00000 0.00000 0.00001 66 8D-1 0.00000 0.00004 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00007 -0.00002 0.00000 70 9D+1 0.00007 0.00000 0.00000 0.00000 0.00002 71 9D-1 0.00000 0.00007 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8D-1 0.00001 67 8D+2 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00003 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003 71 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 71 9D-1 0.00003 72 9D+2 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Cl 1S 1.08508 2 2S -0.29882 1.05233 3 3S 0.05274 -0.19427 0.36230 4 4S -0.01710 0.05655 0.04151 0.01136 5 5S 0.03147 -0.11700 0.23655 0.02836 0.15864 6 6S 0.00098 -0.00372 0.00872 0.00118 0.00657 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ -0.00277 0.01133 -0.02080 -0.00614 -0.01621 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00563 -0.02228 0.04936 0.00912 0.05862 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00318 -0.01171 0.02272 0.00396 0.02804 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00346 -0.01304 0.02471 0.00419 0.02759 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00008 -0.00026 0.00011 0.00000 0.00006 22 12D 0 -0.00001 0.00009 0.00070 -0.00020 -0.00233 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00044 -0.00123 0.00047 -0.00034 -0.00227 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00050 0.00180 -0.00264 -0.00033 -0.00221 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 -0.00016 0.00053 -0.00118 -0.00004 0.00012 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 -0.00018 0.00061 -0.00087 -0.00008 -0.00052 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00302 -0.01098 0.02039 0.00106 0.00245 52 2S 0.00166 -0.00647 0.01149 -0.00068 -0.00969 53 3S -0.00110 0.00430 -0.01348 -0.00219 -0.01239 54 4S 0.00007 -0.00025 0.00039 0.00004 0.00026 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00056 -0.00207 0.00391 0.00033 0.00155 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00055 -0.00249 0.00555 0.00055 0.00236 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ -0.00008 0.00024 -0.00160 -0.00013 -0.00018 64 8D 0 0.00019 -0.00073 0.00102 0.00007 0.00037 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00008 -0.00043 0.00129 0.00021 0.00114 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6S 0.00040 7 7PX 0.00000 1.01309 8 7PY 0.00000 0.00000 1.01309 9 7PZ -0.00276 0.00000 0.00000 0.99039 10 8PX 0.00000 -0.14639 0.00000 0.00000 0.29938 11 8PY 0.00000 0.00000 -0.14639 0.00000 0.00000 12 8PZ 0.00691 0.00000 0.00000 -0.10360 0.00000 13 9PX 0.00000 -0.00901 0.00000 0.00000 0.13880 14 9PY 0.00000 0.00000 -0.00901 0.00000 0.00000 15 9PZ 0.00330 0.00000 0.00000 0.01652 0.00000 16 10PX 0.00000 -0.08447 0.00000 0.00000 0.18305 17 10PY 0.00000 0.00000 -0.08447 0.00000 0.00000 18 10PZ 0.00308 0.00000 0.00000 -0.04237 0.00000 19 11PX 0.00000 -0.00493 0.00000 0.00000 0.00927 20 11PY 0.00000 0.00000 -0.00493 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 -0.00030 0.00000 22 12D 0 -0.00058 0.00000 0.00000 0.00825 0.00000 23 12D+1 0.00000 0.00096 0.00000 0.00000 -0.00345 24 12D-1 0.00000 0.00000 0.00096 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 -0.00055 0.00000 0.00000 0.01299 0.00000 28 13D+1 0.00000 0.00278 0.00000 0.00000 -0.00337 29 13D-1 0.00000 0.00000 0.00278 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00017 0.00000 0.00000 0.00273 0.00000 33 14D+1 0.00000 0.00099 0.00000 0.00000 -0.00159 34 14D-1 0.00000 0.00000 0.00099 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00016 0.00000 0.00000 -0.00250 0.00000 38 15F+1 0.00000 -0.00098 0.00000 0.00000 0.00266 39 15F-1 0.00000 0.00000 -0.00098 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 -0.00001 0.00000 0.00000 -0.00214 0.00000 45 16F+1 0.00000 -0.00127 0.00000 0.00000 0.00122 46 16F-1 0.00000 0.00000 -0.00127 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S -0.00186 0.00000 0.00000 0.03509 0.00000 52 2S -0.00342 0.00000 0.00000 0.04620 0.00000 53 3S -0.00109 0.00000 0.00000 0.00836 0.00000 54 4S 0.00001 0.00000 0.00000 -0.00006 0.00000 55 5PX 0.00000 -0.00168 0.00000 0.00000 0.00331 56 5PY 0.00000 0.00000 -0.00168 0.00000 0.00000 57 5PZ -0.00012 0.00000 0.00000 0.00332 0.00000 58 6PX 0.00000 -0.00461 0.00000 0.00000 0.01258 59 6PY 0.00000 0.00000 -0.00461 0.00000 0.00000 60 6PZ -0.00013 0.00000 0.00000 -0.00146 0.00000 61 7PX 0.00000 -0.00259 0.00000 0.00000 0.00665 62 7PY 0.00000 0.00000 -0.00259 0.00000 0.00000 63 7PZ 0.00015 0.00000 0.00000 -0.00447 0.00000 64 8D 0 -0.00004 0.00000 0.00000 0.00103 0.00000 65 8D+1 0.00000 -0.00081 0.00000 0.00000 0.00167 66 8D-1 0.00000 0.00000 -0.00081 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00010 0.00000 0.00000 -0.00188 0.00000 70 9D+1 0.00000 -0.00040 0.00000 0.00000 0.00303 71 9D-1 0.00000 0.00000 -0.00040 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 8PY 0.29938 12 8PZ 0.00000 0.18342 13 9PX 0.00000 0.00000 0.06803 14 9PY 0.13880 0.00000 0.00000 0.06803 15 9PZ 0.00000 0.08581 0.00000 0.00000 0.04468 16 10PX 0.00000 0.00000 0.08518 0.00000 0.00000 17 10PY 0.18305 0.00000 0.00000 0.08518 0.00000 18 10PZ 0.00000 0.07994 0.00000 0.00000 0.03759 19 11PX 0.00000 0.00000 0.00427 0.00000 0.00000 20 11PY 0.00927 0.00000 0.00000 0.00427 0.00000 21 11PZ 0.00000 0.00001 0.00000 0.00000 -0.00002 22 12D 0 0.00000 -0.01842 0.00000 0.00000 -0.00878 23 12D+1 0.00000 0.00000 -0.00165 0.00000 0.00000 24 12D-1 -0.00345 0.00000 0.00000 -0.00165 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 -0.01744 0.00000 0.00000 -0.00795 28 13D+1 0.00000 0.00000 -0.00149 0.00000 0.00000 29 13D-1 -0.00337 0.00000 0.00000 -0.00149 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 -0.00369 0.00000 0.00000 -0.00168 33 14D+1 0.00000 0.00000 -0.00072 0.00000 0.00000 34 14D-1 -0.00159 0.00000 0.00000 -0.00072 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00571 0.00000 0.00000 0.00273 38 15F+1 0.00000 0.00000 0.00125 0.00000 0.00000 39 15F-1 0.00266 0.00000 0.00000 0.00125 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00036 0.00000 0.00000 0.00004 45 16F+1 0.00000 0.00000 0.00053 0.00000 0.00000 46 16F-1 0.00122 0.00000 0.00000 0.00053 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 -0.06959 0.00000 0.00000 -0.03295 52 2S 0.00000 -0.11211 0.00000 0.00000 -0.05375 53 3S 0.00000 -0.02520 0.00000 0.00000 -0.01218 54 4S 0.00000 0.00008 0.00000 0.00000 0.00003 55 5PX 0.00000 0.00000 0.00153 0.00000 0.00000 56 5PY 0.00331 0.00000 0.00000 0.00153 0.00000 57 5PZ 0.00000 -0.00615 0.00000 0.00000 -0.00290 58 6PX 0.00000 0.00000 0.00593 0.00000 0.00000 59 6PY 0.01258 0.00000 0.00000 0.00593 0.00000 60 6PZ 0.00000 -0.00726 0.00000 0.00000 -0.00380 61 7PX 0.00000 0.00000 0.00313 0.00000 0.00000 62 7PY 0.00665 0.00000 0.00000 0.00313 0.00000 63 7PZ 0.00000 0.00574 0.00000 0.00000 0.00261 64 8D 0 0.00000 -0.00181 0.00000 0.00000 -0.00085 65 8D+1 0.00000 0.00000 0.00078 0.00000 0.00000 66 8D-1 0.00167 0.00000 0.00000 0.00078 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00226 0.00000 0.00000 0.00101 70 9D+1 0.00000 0.00000 0.00147 0.00000 0.00000 71 9D-1 0.00303 0.00000 0.00000 0.00147 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 10PX 0.11195 17 10PY 0.00000 0.11195 18 10PZ 0.00000 0.00000 0.03488 19 11PX 0.00566 0.00000 0.00000 0.00029 20 11PY 0.00000 0.00566 0.00000 0.00000 0.00029 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 -0.00798 0.00000 0.00000 23 12D+1 -0.00212 0.00000 0.00000 -0.00011 0.00000 24 12D-1 0.00000 -0.00212 0.00000 0.00000 -0.00011 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 -0.00754 0.00000 0.00000 28 13D+1 -0.00206 0.00000 0.00000 -0.00010 0.00000 29 13D-1 0.00000 -0.00206 0.00000 0.00000 -0.00010 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 -0.00162 0.00000 0.00000 33 14D+1 -0.00097 0.00000 0.00000 -0.00005 0.00000 34 14D-1 0.00000 -0.00097 0.00000 0.00000 -0.00005 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00247 0.00000 0.00000 38 15F+1 0.00163 0.00000 0.00000 0.00008 0.00000 39 15F-1 0.00000 0.00163 0.00000 0.00000 0.00008 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00014 0.00000 0.00000 45 16F+1 0.00074 0.00000 0.00000 0.00004 0.00000 46 16F-1 0.00000 0.00074 0.00000 0.00000 0.00004 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 -0.02999 0.00000 0.00000 52 2S 0.00000 0.00000 -0.04854 0.00000 0.00000 53 3S 0.00000 0.00000 -0.01106 0.00000 0.00000 54 4S 0.00000 0.00000 0.00004 0.00000 0.00000 55 5PX 0.00202 0.00000 0.00000 0.00010 0.00000 56 5PY 0.00000 0.00202 0.00000 0.00000 0.00010 57 5PZ 0.00000 0.00000 -0.00263 0.00000 0.00000 58 6PX 0.00770 0.00000 0.00000 0.00039 0.00000 59 6PY 0.00000 0.00770 0.00000 0.00000 0.00039 60 6PZ 0.00000 0.00000 -0.00311 0.00000 0.00000 61 7PX 0.00407 0.00000 0.00000 0.00021 0.00000 62 7PY 0.00000 0.00407 0.00000 0.00000 0.00021 63 7PZ 0.00000 0.00000 0.00247 0.00000 0.00000 64 8D 0 0.00000 0.00000 -0.00078 0.00000 0.00000 65 8D+1 0.00102 0.00000 0.00000 0.00005 0.00000 66 8D-1 0.00000 0.00102 0.00000 0.00000 0.00005 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00099 0.00000 0.00000 70 9D+1 0.00186 0.00000 0.00000 0.00009 0.00000 71 9D-1 0.00000 0.00186 0.00000 0.00000 0.00009 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11PZ 0.00000 22 12D 0 0.00000 0.00195 23 12D+1 0.00000 0.00000 0.00004 24 12D-1 0.00000 0.00000 0.00000 0.00004 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00183 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00004 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00004 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00034 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00002 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00002 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 -0.00062 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 -0.00003 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 -0.00005 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00001 0.00764 0.00000 0.00000 0.00000 52 2S 0.00001 0.01198 0.00000 0.00000 0.00000 53 3S 0.00000 0.00243 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 -0.00004 0.00000 57 5PZ 0.00000 0.00071 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 -0.00015 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 -0.00015 0.00000 60 6PZ 0.00000 0.00087 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 -0.00008 0.00000 63 7PZ 0.00000 -0.00063 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00021 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 -0.00021 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 -0.00004 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 12D-2 0.00000 27 13D 0 0.00000 0.00175 28 13D+1 0.00000 0.00000 0.00004 29 13D-1 0.00000 0.00000 0.00000 0.00004 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00033 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00002 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00002 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 -0.00058 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 -0.00003 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 -0.00003 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 -0.00006 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00718 0.00000 0.00000 0.00000 52 2S 0.00000 0.01122 0.00000 0.00000 0.00000 53 3S 0.00000 0.00228 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 -0.00004 0.00000 57 5PZ 0.00000 0.00067 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 -0.00014 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 -0.00014 0.00000 60 6PZ 0.00000 0.00078 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 -0.00007 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 -0.00007 0.00000 63 7PZ 0.00000 -0.00060 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00019 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 -0.00021 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13D-2 0.00000 32 14D 0 0.00000 0.00008 33 14D+1 0.00000 0.00000 0.00001 34 14D-1 0.00000 0.00000 0.00000 0.00001 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 -0.00010 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00121 0.00000 0.00000 0.00000 52 2S 0.00000 0.00205 0.00000 0.00000 0.00000 53 3S 0.00000 0.00053 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000 57 5PZ 0.00000 0.00010 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 -0.00007 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 -0.00007 0.00000 60 6PZ 0.00000 0.00011 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 -0.00004 0.00000 63 7PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00003 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 -0.00005 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 -0.00002 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 14D-2 0.00000 37 15F 0 0.00000 0.00020 38 15F+1 0.00000 0.00000 0.00002 39 15F-1 0.00000 0.00000 0.00000 0.00002 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 -0.00248 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00383 0.00000 0.00000 0.00000 53 3S 0.00000 -0.00074 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00003 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00003 0.00000 57 5PZ 0.00000 -0.00024 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00011 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00011 0.00000 60 6PZ 0.00000 -0.00029 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00006 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00006 0.00000 63 7PZ 0.00000 0.00020 0.00000 0.00000 0.00000 64 8D 0 0.00000 -0.00007 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00006 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00003 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00003 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 15F-2 0.00000 42 15F+3 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00001 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00001 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 0.00000 -0.00024 0.00000 52 2S 0.00000 0.00000 0.00000 -0.00030 0.00000 53 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00005 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00003 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.00002 0.00000 64 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16F-1 0.00001 47 16F+2 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 6PY 0.00005 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00003 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2 H 1S 0.03082 52 2S 0.04730 0.07385 53 3S 0.00884 0.01471 0.00363 54 4S 0.00001 0.00000 -0.00002 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00004 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00296 0.00443 0.00074 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00014 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00363 0.00544 0.00089 0.00001 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00007 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ -0.00253 -0.00386 -0.00072 0.00000 0.00000 64 8D 0 0.00086 0.00129 0.00022 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 -0.00078 -0.00129 -0.00032 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5PY 0.00004 57 5PZ 0.00000 0.00030 58 6PX 0.00000 0.00000 0.00053 59 6PY 0.00014 0.00000 0.00000 0.00053 60 6PZ 0.00000 0.00036 0.00000 0.00000 0.00048 61 7PX 0.00000 0.00000 0.00028 0.00000 0.00000 62 7PY 0.00007 0.00000 0.00000 0.00028 0.00000 63 7PZ 0.00000 -0.00024 0.00000 0.00000 -0.00029 64 8D 0 0.00000 0.00008 0.00000 0.00000 0.00010 65 8D+1 0.00000 0.00000 0.00007 0.00000 0.00000 66 8D-1 0.00002 0.00000 0.00000 0.00007 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 -0.00006 0.00000 0.00000 -0.00007 70 9D+1 0.00000 0.00000 0.00013 0.00000 0.00000 71 9D-1 0.00003 0.00000 0.00000 0.00013 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7PX 0.00015 62 7PY 0.00000 0.00015 63 7PZ 0.00000 0.00000 0.00021 64 8D 0 0.00000 0.00000 -0.00007 0.00002 65 8D+1 0.00004 0.00000 0.00000 0.00000 0.00001 66 8D-1 0.00000 0.00004 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00007 -0.00002 0.00000 70 9D+1 0.00007 0.00000 0.00000 0.00000 0.00002 71 9D-1 0.00000 0.00007 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8D-1 0.00001 67 8D+2 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00003 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003 71 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 71 9D-1 0.00003 72 9D+2 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.17017 2 2S -0.16346 2.10466 3 3S -0.00430 -0.05887 0.72461 4 4S -0.00496 0.08395 0.05735 0.02273 5 5S 0.00247 -0.06186 0.40456 0.03317 0.31729 6 6S 0.00004 -0.00097 0.00959 0.00074 0.01092 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 -0.00010 0.00560 0.00008 0.00104 52 2S 0.00003 -0.00094 0.00805 -0.00026 -0.00937 53 3S -0.00003 0.00092 -0.01212 -0.00114 -0.01646 54 4S 0.00000 -0.00003 0.00022 0.00001 0.00026 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00000 -0.00004 0.00133 0.00005 0.00037 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00003 -0.00081 0.00531 0.00040 0.00187 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00008 -0.00176 -0.00009 -0.00023 64 8D 0 0.00000 -0.00008 0.00035 0.00002 0.00005 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00001 -0.00023 0.00120 0.00020 0.00066 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6S 0.00079 7 7PX 0.00000 2.02619 8 7PY 0.00000 0.00000 2.02619 9 7PZ 0.00000 0.00000 0.00000 1.98079 10 8PX 0.00000 -0.04543 0.00000 0.00000 0.59875 11 8PY 0.00000 0.00000 -0.04543 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 -0.03215 0.00000 13 9PX 0.00000 -0.00821 0.00000 0.00000 0.20520 14 9PY 0.00000 0.00000 -0.00821 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.01506 0.00000 16 10PX 0.00000 -0.00957 0.00000 0.00000 0.25946 17 10PY 0.00000 0.00000 -0.00957 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 -0.00480 0.00000 19 11PX 0.00000 -0.00014 0.00000 0.00000 0.00511 20 11PY 0.00000 0.00000 -0.00014 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S -0.00069 0.00000 0.00000 -0.00042 0.00000 52 2S -0.00312 0.00000 0.00000 -0.00346 0.00000 53 3S -0.00165 0.00000 0.00000 -0.00031 0.00000 54 4S 0.00002 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00069 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ -0.00001 0.00000 0.00000 -0.00010 0.00000 58 6PX 0.00000 -0.00022 0.00000 0.00000 0.00812 59 6PY 0.00000 0.00000 -0.00022 0.00000 0.00000 60 6PZ -0.00004 0.00000 0.00000 0.00022 0.00000 61 7PX 0.00000 -0.00012 0.00000 0.00000 0.00499 62 7PY 0.00000 0.00000 -0.00012 0.00000 0.00000 63 7PZ 0.00013 0.00000 0.00000 0.00004 0.00000 64 8D 0 0.00000 0.00000 0.00000 -0.00012 0.00000 65 8D+1 0.00000 -0.00002 0.00000 0.00000 0.00062 66 8D-1 0.00000 0.00000 -0.00002 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00001 0.00000 0.00000 0.00011 0.00000 70 9D+1 0.00000 -0.00005 0.00000 0.00000 0.00347 71 9D-1 0.00000 0.00000 -0.00005 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 8PY 0.59875 12 8PZ 0.00000 0.36685 13 9PX 0.00000 0.00000 0.13606 14 9PY 0.20520 0.00000 0.00000 0.13606 15 9PZ 0.00000 0.12686 0.00000 0.00000 0.08936 16 10PX 0.00000 0.00000 0.05431 0.00000 0.00000 17 10PY 0.25946 0.00000 0.00000 0.05431 0.00000 18 10PZ 0.00000 0.11331 0.00000 0.00000 0.02397 19 11PX 0.00000 0.00000 0.00081 0.00000 0.00000 20 11PY 0.00511 0.00000 0.00000 0.00081 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.04315 0.00000 0.00000 0.00620 52 2S 0.00000 0.10967 0.00000 0.00000 0.02360 53 3S 0.00000 0.01473 0.00000 0.00000 0.00275 54 4S 0.00000 -0.00001 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00009 0.00000 0.00000 56 5PY 0.00069 0.00000 0.00000 0.00009 0.00000 57 5PZ 0.00000 0.00324 0.00000 0.00000 0.00103 58 6PX 0.00000 0.00000 0.00171 0.00000 0.00000 59 6PY 0.00812 0.00000 0.00000 0.00171 0.00000 60 6PZ 0.00000 0.00591 0.00000 0.00000 0.00253 61 7PX 0.00000 0.00000 0.00091 0.00000 0.00000 62 7PY 0.00499 0.00000 0.00000 0.00091 0.00000 63 7PZ 0.00000 0.00023 0.00000 0.00000 -0.00007 64 8D 0 0.00000 0.00050 0.00000 0.00000 0.00047 65 8D+1 0.00000 0.00000 0.00018 0.00000 0.00000 66 8D-1 0.00062 0.00000 0.00000 0.00018 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00035 0.00000 0.00000 -0.00013 70 9D+1 0.00000 0.00000 0.00099 0.00000 0.00000 71 9D-1 0.00347 0.00000 0.00000 0.00099 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 10PX 0.22391 17 10PY 0.00000 0.22391 18 10PZ 0.00000 0.00000 0.06977 19 11PX 0.00773 0.00000 0.00000 0.00057 20 11PY 0.00000 0.00773 0.00000 0.00000 0.00057 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 0.02055 0.00000 0.00000 52 2S 0.00000 0.00000 0.06029 0.00000 0.00000 53 3S 0.00000 0.00000 0.01205 0.00000 0.00000 54 4S 0.00000 0.00000 -0.00001 0.00000 0.00000 55 5PX 0.00046 0.00000 0.00000 0.00001 0.00000 56 5PY 0.00000 0.00046 0.00000 0.00000 0.00001 57 5PZ 0.00000 0.00000 0.00024 0.00000 0.00000 58 6PX 0.00608 0.00000 0.00000 0.00017 0.00000 59 6PY 0.00000 0.00608 0.00000 0.00000 0.00017 60 6PZ 0.00000 0.00000 0.00036 0.00000 0.00000 61 7PX 0.00571 0.00000 0.00000 0.00027 0.00000 62 7PY 0.00000 0.00571 0.00000 0.00000 0.00027 63 7PZ 0.00000 0.00000 0.00113 0.00000 0.00000 64 8D 0 0.00000 0.00000 -0.00005 0.00000 0.00000 65 8D+1 0.00017 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00017 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00051 0.00000 0.00000 70 9D+1 0.00165 0.00000 0.00000 0.00002 0.00000 71 9D-1 0.00000 0.00165 0.00000 0.00000 0.00002 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11PZ 0.00000 22 12D 0 0.00000 0.00390 23 12D+1 0.00000 0.00000 0.00008 24 12D-1 0.00000 0.00000 0.00000 0.00008 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00218 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00005 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00005 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00014 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00001 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00001 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00212 0.00000 0.00000 0.00000 52 2S -0.00001 0.00350 0.00000 0.00000 0.00000 53 3S 0.00000 0.00014 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 57 5PZ 0.00000 0.00034 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00006 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00006 0.00000 60 6PZ 0.00000 0.00025 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 63 7PZ 0.00000 0.00004 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00010 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00002 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00001 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 12D-2 0.00000 27 13D 0 0.00000 0.00349 28 13D+1 0.00000 0.00000 0.00008 29 13D-1 0.00000 0.00000 0.00000 0.00008 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00045 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00003 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00003 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00609 0.00000 0.00000 0.00000 52 2S 0.00000 0.00926 0.00000 0.00000 0.00000 53 3S 0.00000 0.00055 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00002 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00002 0.00000 57 5PZ 0.00000 0.00024 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00014 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00014 0.00000 60 6PZ 0.00000 0.00007 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00004 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00004 0.00000 63 7PZ 0.00000 0.00020 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00005 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00002 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00002 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13D-2 0.00000 32 14D 0 0.00000 0.00017 33 14D+1 0.00000 0.00000 0.00002 34 14D-1 0.00000 0.00000 0.00000 0.00002 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00078 0.00000 0.00000 0.00000 52 2S 0.00000 0.00186 0.00000 0.00000 0.00000 53 3S 0.00000 0.00026 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 57 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00007 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00007 0.00000 60 6PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00004 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00004 0.00000 63 7PZ 0.00000 0.00008 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 14D-2 0.00000 37 15F 0 0.00000 0.00040 38 15F+1 0.00000 0.00000 0.00005 39 15F-1 0.00000 0.00000 0.00000 0.00005 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00144 0.00000 0.00000 0.00000 52 2S 0.00000 0.00102 0.00000 0.00000 0.00000 53 3S 0.00000 0.00002 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 56 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 57 5PZ 0.00000 0.00012 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00006 0.00000 0.00000 59 6PY 0.00000 0.00000 0.00000 0.00006 0.00000 60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00002 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 15F-2 0.00000 42 15F+3 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00001 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00001 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 0.00000 0.00020 0.00000 52 2S 0.00000 0.00000 0.00000 0.00016 0.00000 53 3S 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00005 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00001 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16F-1 0.00001 47 16F+2 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 6PY 0.00005 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 7PY 0.00001 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2 H 1S 0.06163 52 2S 0.06682 0.14769 53 3S 0.00660 0.02321 0.00726 54 4S 0.00000 0.00000 -0.00002 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00007 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00017 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00003 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5PY 0.00007 57 5PZ 0.00000 0.00059 58 6PX 0.00000 0.00000 0.00106 59 6PY 0.00017 0.00000 0.00000 0.00106 60 6PZ 0.00000 0.00045 0.00000 0.00000 0.00097 61 7PX 0.00000 0.00000 0.00033 0.00000 0.00000 62 7PY 0.00003 0.00000 0.00000 0.00033 0.00000 63 7PZ 0.00000 -0.00009 0.00000 0.00000 -0.00034 64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7PX 0.00030 62 7PY 0.00000 0.00030 63 7PZ 0.00000 0.00000 0.00042 64 8D 0 0.00000 0.00000 0.00000 0.00005 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8D-1 0.00002 67 8D+2 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 69 9D 0 0.00000 0.00000 0.00000 0.00006 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006 71 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 71 9D-1 0.00006 72 9D+2 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 1.99999 0.99999 0.99999 0.00000 2 2S 1.90223 0.95112 0.95112 0.00000 3 3S 1.14113 0.57057 0.57057 0.00000 4 4S 0.19226 0.09613 0.09613 0.00000 5 5S 0.68474 0.34237 0.34237 0.00000 6 6S 0.01576 0.00788 0.00788 0.00000 7 7PX 1.96240 0.98120 0.98120 0.00000 8 7PY 1.96240 0.98120 0.98120 0.00000 9 7PZ 1.95484 0.97742 0.97742 0.00000 10 8PX 1.04098 0.52049 0.52049 0.00000 11 8PY 1.04098 0.52049 0.52049 0.00000 12 8PZ 0.75266 0.37633 0.37633 0.00000 13 9PX 0.39203 0.19601 0.19601 0.00000 14 9PY 0.39203 0.19601 0.19601 0.00000 15 9PZ 0.29162 0.14581 0.14581 0.00000 16 10PX 0.54992 0.27496 0.27496 0.00000 17 10PY 0.54992 0.27496 0.27496 0.00000 18 10PZ 0.29733 0.14866 0.14866 0.00000 19 11PX 0.01456 0.00728 0.00728 0.00000 20 11PY 0.01456 0.00728 0.00728 0.00000 21 11PZ -0.00002 -0.00001 -0.00001 0.00000 22 12D 0 0.01272 0.00636 0.00636 0.00000 23 12D+1 0.00023 0.00011 0.00011 0.00000 24 12D-1 0.00023 0.00011 0.00011 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.02259 0.01129 0.01129 0.00000 28 13D+1 0.00038 0.00019 0.00019 0.00000 29 13D-1 0.00038 0.00019 0.00019 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00368 0.00184 0.00184 0.00000 33 14D+1 0.00016 0.00008 0.00008 0.00000 34 14D-1 0.00016 0.00008 0.00008 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00304 0.00152 0.00152 0.00000 38 15F+1 0.00015 0.00008 0.00008 0.00000 39 15F-1 0.00015 0.00008 0.00008 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00039 0.00020 0.00020 0.00000 45 16F+1 0.00009 0.00005 0.00005 0.00000 46 16F-1 0.00009 0.00005 0.00005 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 51 2 H 1S 0.22111 0.11055 0.11055 0.00000 52 2S 0.43800 0.21900 0.21900 0.00000 53 3S 0.03676 0.01838 0.01838 0.00000 54 4S 0.00044 0.00022 0.00022 0.00000 55 5PX 0.00158 0.00079 0.00079 0.00000 56 5PY 0.00158 0.00079 0.00079 0.00000 57 5PZ 0.00777 0.00388 0.00388 0.00000 58 6PX 0.01781 0.00890 0.00890 0.00000 59 6PY 0.01781 0.00890 0.00890 0.00000 60 6PZ 0.01710 0.00855 0.00855 0.00000 61 7PX 0.01251 0.00625 0.00625 0.00000 62 7PY 0.01251 0.00625 0.00625 0.00000 63 7PZ -0.00023 -0.00011 -0.00011 0.00000 64 8D 0 0.00129 0.00064 0.00064 0.00000 65 8D+1 0.00102 0.00051 0.00051 0.00000 66 8D-1 0.00102 0.00051 0.00051 0.00000 67 8D+2 0.00000 0.00000 0.00000 0.00000 68 8D-2 0.00000 0.00000 0.00000 0.00000 69 9D 0 0.00280 0.00140 0.00140 0.00000 70 9D+1 0.00618 0.00309 0.00309 0.00000 71 9D-1 0.00618 0.00309 0.00309 0.00000 72 9D+2 0.00000 0.00000 0.00000 0.00000 73 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.810675 0.386108 2 H 0.386108 0.417108 Atomic-Atomic Spin Densities. 1 2 1 Cl 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Cl -0.196784 0.000000 2 H 0.196784 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.000000 0.000000 Electronic spatial extent (au): = 34.2276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2094 Tot= 1.2094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.1012 YY= -14.1012 ZZ= -10.3598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2472 YY= -1.2472 ZZ= 2.4943 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.6819 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0960 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0960 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.5842 YYYY= -16.5842 ZZZZ= -13.6850 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.5281 XXZZ= -5.8752 YYZZ= -5.8752 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.008023744446D+00 E-N=-1.109807287643D+03 KE= 4.600649717616D+02 Symmetry A1 KE= 3.685764346744D+02 Symmetry A2 KE= 9.351417774152D-51 Symmetry B1 KE= 4.574426854360D+01 Symmetry B2 KE= 4.574426854360D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.851002 137.134599 2 O -10.575631 21.788423 3 O -8.042723 20.615810 4 O -8.040617 20.656707 5 O -8.040617 20.656707 6 O -1.115977 2.808429 7 O -0.623714 1.940956 8 O -0.477026 2.215427 9 O -0.477026 2.215427 10 V 0.029364 0.119905 11 V 0.105852 0.181942 12 V 0.115505 0.235867 13 V 0.115505 0.235867 14 V 0.144284 0.732711 15 V 0.192149 0.488165 16 V 0.239359 0.350631 17 V 0.239359 0.350631 18 V 0.347328 0.778262 19 V 0.349777 0.527207 20 V 0.349777 0.527207 21 V 0.430268 0.823163 22 V 0.436233 0.656715 23 V 0.436233 0.656715 24 V 0.622032 1.212240 25 V 0.629980 1.537697 26 V 0.629980 1.537697 27 V 0.667611 1.573200 28 V 0.854457 1.185329 29 V 0.854457 1.185329 30 V 0.860788 1.039153 31 V 0.860788 1.039153 32 V 0.918587 1.380297 33 V 0.934672 1.603265 34 V 0.934672 1.603265 35 V 0.967873 1.449940 36 V 0.967873 1.449940 37 V 1.087972 2.043324 38 V 1.188804 1.307649 39 V 1.188804 1.307649 40 V 1.292694 1.560143 41 V 1.292694 1.560143 42 V 1.301141 1.999556 43 V 1.373517 1.504738 44 V 1.373517 1.504738 45 V 1.756494 2.354218 46 V 1.756494 2.354218 47 V 1.771468 3.512509 48 V 1.856114 3.473302 49 V 2.504839 4.573670 50 V 2.514730 4.343399 51 V 2.514730 4.343399 52 V 2.560640 5.152465 53 V 2.560640 5.152465 54 V 2.833981 7.405172 55 V 2.833981 7.405172 56 V 2.912811 4.334666 57 V 3.025096 4.261579 58 V 3.025096 4.261579 59 V 3.056557 3.911331 60 V 3.056557 3.911331 61 V 3.062687 3.893304 62 V 3.062687 3.893304 63 V 3.296161 4.566501 64 V 3.616421 8.981672 65 V 3.905522 4.302478 66 V 3.905522 4.302478 67 V 4.384795 4.937228 68 V 4.384795 4.937228 69 V 4.482302 5.176964 70 V 4.482302 5.176964 71 V 4.746951 5.962999 72 V 5.121319 7.914309 73 V 7.463458 15.050414 Total kinetic energy from orbitals= 4.600649717616D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1H1\LOOS\05-Apr-201 9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367 324\\Version=ES64L-G09RevD.01\State=1-SG\HF=-460.1074656\MP2=-460.3150 819\MP3=-460.3354246\PUHF=-460.1074656\PMP2-0=-460.3150819\MP4SDQ=-460 .3350373\CCSD=-460.3346954\CCSD(T)=-460.3432275\RMSD=5.542e-09\PG=C*V [C*(H1Cl1)]\\@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 1 hours 7 minutes 9.3 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 07:35:00 2019.