Entering Gaussian System, Link 0=g09 Input=CH3.inp Output=CH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-100250.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 100251. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=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 Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C H 1 CH H 1 CH 2 120. H 1 CH 2 120. 3 180. 0 Variables: CH 1.08131 NAtoms= 4 NQM= 4 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 3 4 IAtWgt= 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 18:17:26 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 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081308 3 1 0 0.936440 0.000000 -0.540654 4 1 0 -0.936440 0.000000 -0.540654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.081308 0.000000 3 H 1.081308 1.872881 0.000000 4 H 1.081308 1.872881 1.872881 0.000000 Stoichiometry CH3(2) Framework group D3H[O(C),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.081308 0.000000 3 1 0 0.936440 -0.540654 0.000000 4 1 0 -0.936440 -0.540654 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920 Leave Link 202 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 46 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.1510000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 2.043376419935 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 2.043376419935 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 2.043376419935 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 2.043376419935 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 2.043376419935 0.000000000000 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 15 S 3 bf 33 - 33 1.769615889158 -1.021688209968 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 16 S 1 bf 34 - 34 1.769615889158 -1.021688209968 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 1 bf 35 - 35 1.769615889158 -1.021688209968 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 18 P 1 bf 36 - 38 1.769615889158 -1.021688209968 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 19 P 1 bf 39 - 41 1.769615889158 -1.021688209968 0.000000000000 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 20 S 3 bf 42 - 42 -1.769615889158 -1.021688209968 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 21 S 1 bf 43 - 43 -1.769615889158 -1.021688209968 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 22 S 1 bf 44 - 44 -1.769615889158 -1.021688209968 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 23 P 1 bf 45 - 47 -1.769615889158 -1.021688209968 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 24 P 1 bf 48 - 50 -1.769615889158 -1.021688209968 0.000000000000 0.1410000000D+00 0.1000000000D+01 There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 50 basis functions, 76 primitive gaussians, 52 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 9.6565912257 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 18:17:26 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. One-electron integral symmetry used in STVInt NBasis= 50 RedAO= T EigKep= 1.01D-03 NBF= 23 4 14 9 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 14 9 Leave Link 302 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:17:27 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 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= -39.6280298327329 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (A1') (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') The electronic state of the initial guess is 2-A2". Leave Link 401 at Thu Apr 4 18:17:27 2019, MaxMem= 13421772800 cpu: 3.7 (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=1688438. IVT= 28630 IEndB= 28630 NGot= 13421772800 MDV= 13421303931 LenX= 13421303931 LenY= 13421300786 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -39.5034702008599 DIIS: error= 3.38D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -39.5034702008599 IErMin= 1 ErrMin= 3.38D-02 ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-02 BMatP= 6.55D-02 IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 GapD= 0.099 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.04D-02 MaxDP=1.71D-01 OVMax= 2.14D-01 Cycle 2 Pass 1 IDiag 1: E= -39.5186738663292 Delta-E= -0.015203665469 Rises=F Damp=T DIIS: error= 2.02D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -39.5186738663292 IErMin= 2 ErrMin= 2.02D-02 ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 6.55D-02 IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.956D+00 0.196D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=8.67D-03 MaxDP=1.77D-01 DE=-1.52D-02 OVMax= 3.64D-01 Cycle 3 Pass 1 IDiag 1: E= -39.5468525844702 Delta-E= -0.028178718141 Rises=F Damp=F DIIS: error= 2.26D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -39.5468525844702 IErMin= 2 ErrMin= 2.02D-02 ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-03 BMatP= 2.84D-02 IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01 Coeff-Com: -0.589D+00 0.905D+00 0.684D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.456D+00 0.701D+00 0.755D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=4.46D-03 MaxDP=1.63D-01 DE=-2.82D-02 OVMax= 2.00D-01 Cycle 4 Pass 1 IDiag 1: E= -39.5612976512801 Delta-E= -0.014445066810 Rises=F Damp=F DIIS: error= 4.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -39.5612976512801 IErMin= 4 ErrMin= 4.97D-03 ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 4.64D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 Coeff-Com: -0.167D+00 0.228D+00 0.920D-01 0.847D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.159D+00 0.216D+00 0.875D-01 0.855D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.68D-04 MaxDP=9.98D-03 DE=-1.44D-02 OVMax= 1.32D-02 Cycle 5 Pass 1 IDiag 1: E= -39.5614456471473 Delta-E= -0.000147995867 Rises=F Damp=F DIIS: error= 3.52D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -39.5614456471473 IErMin= 5 ErrMin= 3.52D-03 ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 Coeff-Com: -0.653D-01 0.959D-01-0.500D-01-0.275D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.630D-01 0.925D-01-0.482D-01-0.265D+00 0.128D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=8.41D-03 DE=-1.48D-04 OVMax= 1.37D-02 Cycle 6 Pass 1 IDiag 1: E= -39.5615999832043 Delta-E= -0.000154336057 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -39.5615999832043 IErMin= 6 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 6.40D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: -0.125D-01 0.213D-01-0.237D-02-0.724D-01-0.471D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.123D-01 0.209D-01-0.233D-02-0.713D-01-0.463D+00 0.153D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=5.13D-03 DE=-1.54D-04 OVMax= 8.72D-03 Cycle 7 Pass 1 IDiag 1: E= -39.5616383346618 Delta-E= -0.000038351457 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -39.5616383346618 IErMin= 7 ErrMin= 3.96D-04 ErrMax= 3.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-07 BMatP= 1.28D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: -0.429D-02 0.506D-02 0.141D-02 0.237D-01 0.924D-01-0.570D+00 Coeff-Com: 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.428D-02 0.504D-02 0.140D-02 0.236D-01 0.921D-01-0.568D+00 Coeff: 0.145D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=1.36D-03 DE=-3.84D-05 OVMax= 2.30D-03 Cycle 8 Pass 1 IDiag 1: E= -39.5616407814671 Delta-E= -0.000002446805 Rises=F Damp=F DIIS: error= 8.17D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -39.5616407814671 IErMin= 8 ErrMin= 8.17D-05 ErrMax= 8.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 8.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-03 0.110D-02-0.955D-03-0.511D-02-0.163D-02 0.684D-01 Coeff-Com: -0.360D+00 0.130D+01 Coeff: -0.720D-03 0.110D-02-0.955D-03-0.511D-02-0.163D-02 0.684D-01 Coeff: -0.360D+00 0.130D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=2.51D-04 DE=-2.45D-06 OVMax= 4.49D-04 Cycle 9 Pass 1 IDiag 1: E= -39.5616408826853 Delta-E= -0.000000101218 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -39.5616408826853 IErMin= 9 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 3.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.321D-03 0.105D-04 0.942D-03-0.772D-03-0.157D-01 Coeff-Com: 0.432D-01-0.304D+00 0.128D+01 Coeff: 0.249D-03-0.321D-03 0.105D-04 0.942D-03-0.772D-03-0.157D-01 Coeff: 0.432D-01-0.304D+00 0.128D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=1.06D-04 DE=-1.01D-07 OVMax= 1.82D-04 Cycle 10 Pass 1 IDiag 1: E= -39.5616408884282 Delta-E= -0.000000005743 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -39.5616408884282 IErMin=10 ErrMin= 5.00D-06 ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04 0.136D-04 0.458D-04-0.123D-03 0.450D-03 0.346D-02 Coeff-Com: -0.536D-02 0.672D-01-0.249D+00 0.118D+01 Coeff: -0.145D-04 0.136D-04 0.458D-04-0.123D-03 0.450D-03 0.346D-02 Coeff: -0.536D-02 0.672D-01-0.249D+00 0.118D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=2.21D-05 DE=-5.74D-09 OVMax= 3.77D-05 Cycle 11 Pass 1 IDiag 1: E= -39.5616408888389 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 7.98D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -39.5616408888389 IErMin=11 ErrMin= 7.98D-08 ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-05 0.206D-05 0.301D-05 0.194D-05-0.673D-04 0.846D-04 Coeff-Com: 0.113D-02-0.600D-02 0.110D-01 0.304D-01 0.963D+00 Coeff: -0.193D-05 0.206D-05 0.301D-05 0.194D-05-0.673D-04 0.846D-04 Coeff: 0.113D-02-0.600D-02 0.110D-01 0.304D-01 0.963D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.09D-07 DE=-4.11D-10 OVMax= 1.81D-07 Cycle 12 Pass 1 IDiag 1: E= -39.5616408888390 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -39.5616408888390 IErMin=12 ErrMin= 3.03D-08 ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-15 BMatP= 1.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-06 0.478D-06-0.383D-06-0.199D-05 0.203D-04 0.217D-04 Coeff-Com: -0.294D-03 0.216D-02-0.654D-02 0.740D-02-0.254D+00 0.125D+01 Coeff: -0.333D-06 0.478D-06-0.383D-06-0.199D-05 0.203D-04 0.217D-04 Coeff: -0.294D-03 0.216D-02-0.654D-02 0.740D-02-0.254D+00 0.125D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.14D-09 MaxDP=1.06D-07 DE=-6.39D-14 OVMax= 1.67D-07 SCF Done: E(ROHF) = -39.5616408888 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 3.948602555422D+01 PE=-1.109855831513D+02 EE= 2.228132548257D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 18:17:27 2019, MaxMem= 13421772800 cpu: 11.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 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 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 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 1.00D-04 Largest core mixing into a valence orbital is 2.71D-05 Largest valence mixing into a core orbital is 1.21D-04 Largest core mixing into a valence orbital is 4.80D-05 Range of M.O.s used for correlation: 2 50 NBasis= 50 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 49 NOA= 4 NOB= 3 NVA= 45 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.14528615D+02 **** Warning!!: The largest beta MO coefficient is 0.13699968D+02 Singles contribution to E2= -0.2405339951D-02 Leave Link 801 at Thu Apr 4 18:17:28 2019, MaxMem= 13421772800 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421554009 LASXX= 57272 LTotXX= 57272 LenRXX= 119506 LTotAB= 62234 MaxLAS= 205408 LenRXY= 0 NonZer= 176778 LenScr= 720896 LnRSAI= 205408 LnScr1= 720896 LExtra= 0 Total= 1766706 MaxDsk= -1 SrtSym= T 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= 4 MOrb= 3 LenV= 13421554009 LASXX= 45248 LTotXX= 45248 LenRXX= 86835 LTotAB= 41587 MaxLAS= 154056 LenRXY= 0 NonZer= 132083 LenScr= 720896 LnRSAI= 154056 LnScr1= 720896 LExtra= 0 Total= 1682683 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.7216422976D-02 E2= -0.1897177102D-01 alpha-beta T2 = 0.3668623256D-01 E2= -0.1083286200D+00 beta-beta T2 = 0.2483177328D-02 E2= -0.7008723005D-02 ANorm= 0.1023670260D+01 E2 = -0.1367144540D+00 EUMP2 = -0.39698355342821D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.39561640889D+02 E(PMP2)= -0.39698355343D+02 Leave Link 804 at Thu Apr 4 18:17:28 2019, MaxMem= 13421772800 cpu: 4.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 1 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=1639028. 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= 1275 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.22145321D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.0050528D-02 conv= 1.00D-05. RLE energy= -0.1343501666 E3= -0.19736332D-01 EROMP3= -0.39718091675D+02 E4(SDQ)= -0.24866059D-02 ROMP4(SDQ)= -0.39720578281D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13430682 E(Corr)= -39.695947704 NORM(A)= 0.10227405D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.5820330D-01 conv= 1.00D-05. RLE energy= -0.1376211067 DE(Corr)= -0.15371499 E(CORR)= -39.715355883 Delta=-1.94D-02 NORM(A)= 0.10239018D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.3899024D-01 conv= 1.00D-05. RLE energy= -0.1490433042 DE(Corr)= -0.15439171 E(CORR)= -39.716032596 Delta=-6.77D-04 NORM(A)= 0.10286197D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.7690254D-02 conv= 1.00D-05. RLE energy= -0.1636620399 DE(Corr)= -0.15698494 E(CORR)= -39.718625829 Delta=-2.59D-03 NORM(A)= 0.10360438D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.7189699D-02 conv= 1.00D-05. RLE energy= -0.1598131610 DE(Corr)= -0.16035659 E(CORR)= -39.721997474 Delta=-3.37D-03 NORM(A)= 0.10340428D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.8438681D-03 conv= 1.00D-05. RLE energy= -0.1594331064 DE(Corr)= -0.15951126 E(CORR)= -39.721152146 Delta= 8.45D-04 NORM(A)= 0.10338585D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.6592822D-04 conv= 1.00D-05. RLE energy= -0.1594375126 DE(Corr)= -0.15943238 E(CORR)= -39.721073267 Delta= 7.89D-05 NORM(A)= 0.10338616D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2605132D-04 conv= 1.00D-05. RLE energy= -0.1594319387 DE(Corr)= -0.15943355 E(CORR)= -39.721074435 Delta=-1.17D-06 NORM(A)= 0.10338577D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.2454339D-05 conv= 1.00D-05. RLE energy= -0.1594319750 DE(Corr)= -0.15943195 E(CORR)= -39.721072843 Delta= 1.59D-06 NORM(A)= 0.10338575D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.5587202D-05 conv= 1.00D-05. RLE energy= -0.1594320099 DE(Corr)= -0.15943201 E(CORR)= -39.721072898 Delta=-5.54D-08 NORM(A)= 0.10338576D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.6602831D-06 conv= 1.00D-05. RLE energy= -0.1594321117 DE(Corr)= -0.15943205 E(CORR)= -39.721072935 Delta=-3.71D-08 NORM(A)= 0.10338577D+01 CI/CC converged in 11 iterations to DelEn=-3.71D-08 Conv= 1.00D-07 ErrA1= 6.66D-06 Conv= 1.00D-05 Largest amplitude= 3.08D-02 Time for triples= 1512.64 seconds. T4(CCSD)= -0.33765430D-02 T5(CCSD)= 0.37065075D-04 CCSD(T)= -0.39724412413D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:18:41 2019, MaxMem= 13421772800 cpu: 1682.5 (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 (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') The electronic state is 2-A2". Alpha occ. eigenvalues -- -11.24251 -0.94145 -0.58340 -0.58340 -0.37366 Alpha virt. eigenvalues -- 0.03745 0.05995 0.05995 0.11692 0.15074 Alpha virt. eigenvalues -- 0.15074 0.17398 0.28474 0.28474 0.28652 Alpha virt. eigenvalues -- 0.36132 0.36132 0.44473 0.44473 0.48526 Alpha virt. eigenvalues -- 0.50911 0.53774 0.56651 0.56834 0.56834 Alpha virt. eigenvalues -- 0.62335 0.62335 0.66236 0.66236 0.90968 Alpha virt. eigenvalues -- 0.92949 1.12128 1.12128 1.45236 1.45236 Alpha virt. eigenvalues -- 1.51819 1.51819 1.74618 1.83246 1.96648 Alpha virt. eigenvalues -- 1.98055 1.98055 2.10585 2.27235 2.27235 Alpha virt. eigenvalues -- 2.48420 2.48420 2.82594 3.01096 3.01096 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -11.24251 -0.94145 -0.58340 -0.58340 -0.37366 1 1 C 1S 0.99767 -0.18970 0.00000 0.00000 0.00000 2 2S 0.02025 0.38306 0.00000 0.00000 0.00000 3 3S -0.02837 0.21566 0.00000 0.00000 0.00000 4 4S -0.00803 -0.01687 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.43196 0.00000 6 5PY 0.00000 0.00000 0.43196 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.59604 8 6PX 0.00000 0.00000 0.00000 0.10127 0.00000 9 6PY 0.00000 0.00000 0.10127 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.48328 11 7PX 0.00000 0.00000 0.00000 -0.00483 0.00000 12 7PY 0.00000 0.00000 -0.00483 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.06609 14 8D 0 -0.00071 -0.00425 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.02692 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.02692 0.00000 19 9D 0 0.00161 0.00776 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.05767 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.05767 0.00000 24 2 H 1S 0.00023 0.20840 0.38442 0.00000 0.00000 25 2S 0.00941 0.05378 0.29910 0.00000 0.00000 26 3S 0.00098 0.00444 0.01030 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.01198 0.00000 28 4PY 0.00043 -0.02816 -0.02044 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041 30 5PX 0.00000 0.00000 0.00000 -0.03269 0.00000 31 5PY -0.00282 -0.01218 -0.04829 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407 33 3 H 1S 0.00023 0.20840 -0.19221 0.33292 0.00000 34 2S 0.00941 0.05378 -0.14955 0.25903 0.00000 35 3S 0.00098 0.00444 -0.00515 0.00892 0.00000 36 4PX 0.00037 -0.02438 0.01404 -0.01234 0.00000 37 4PY -0.00022 0.01408 0.00388 0.01404 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041 39 5PX -0.00244 -0.01055 0.00676 -0.04439 0.00000 40 5PY 0.00141 0.00609 -0.03659 0.00676 0.00000 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407 42 4 H 1S 0.00023 0.20840 -0.19221 -0.33292 0.00000 43 2S 0.00941 0.05378 -0.14955 -0.25903 0.00000 44 3S 0.00098 0.00444 -0.00515 -0.00892 0.00000 45 4PX -0.00037 0.02438 -0.01404 -0.01234 0.00000 46 4PY -0.00022 0.01408 0.00388 -0.01404 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041 48 5PX 0.00244 0.01055 -0.00676 -0.04439 0.00000 49 5PY 0.00141 0.00609 -0.03659 -0.00676 0.00000 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407 6 7 8 9 10 (A1')--V (E')--V (E')--V (A2")--V (E')--V Eigenvalues -- 0.03745 0.05995 0.05995 0.11692 0.15074 1 1 C 1S -0.03808 0.00000 0.00000 0.00000 0.00000 2 2S 0.03390 0.00000 0.00000 0.00000 0.00000 3 3S 0.98455 0.00000 0.00000 0.00000 0.00000 4 4S 3.19224 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 -0.06647 0.00000 0.00000 6 5PY 0.00000 -0.06647 0.00000 0.00000 0.09400 7 5PZ 0.00000 0.00000 0.00000 -0.16056 0.00000 8 6PX 0.00000 0.00000 -0.33783 0.00000 0.00000 9 6PY 0.00000 -0.33783 0.00000 0.00000 -1.66290 10 6PZ 0.00000 0.00000 0.00000 -0.17454 0.00000 11 7PX 0.00000 0.00000 -1.72522 0.00000 0.00000 12 7PY 0.00000 -1.72522 0.00000 0.00000 -4.26970 13 7PZ 0.00000 0.00000 0.00000 1.27406 0.00000 14 8D 0 0.00311 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00822 0.00000 0.00000 -0.00824 18 8D-2 0.00000 0.00000 0.00822 0.00000 0.00000 19 9D 0 -0.09158 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.09695 0.00000 0.00000 0.34238 23 9D-2 0.00000 0.00000 -0.09695 0.00000 0.00000 24 2 H 1S 0.00150 -0.03015 0.00000 0.00000 0.10927 25 2S -0.61234 0.36026 0.00000 0.00000 3.58120 26 3S -1.12464 4.83957 0.00000 0.00000 5.66228 27 4PX 0.00000 0.00000 -0.00432 0.00000 0.00000 28 4PY -0.00410 0.00426 0.00000 0.00000 -0.02088 29 4PZ 0.00000 0.00000 0.00000 0.00902 0.00000 30 5PX 0.00000 0.00000 0.18450 0.00000 0.00000 31 5PY 0.14726 -0.16185 0.00000 0.00000 -0.80990 32 5PZ 0.00000 0.00000 0.00000 -0.16820 0.00000 33 3 H 1S 0.00150 0.01508 -0.02611 0.00000 -0.05464 34 2S -0.61234 -0.18013 0.31199 0.00000 -1.79060 35 3S -1.12464 -2.41979 4.19119 0.00000 -2.83114 36 4PX -0.00355 -0.00371 0.00211 0.00000 0.00424 37 4PY 0.00205 -0.00217 -0.00371 0.00000 -0.01353 38 4PZ 0.00000 0.00000 0.00000 0.00902 0.00000 39 5PX 0.12753 0.14998 -0.07526 0.00000 0.38971 40 5PY -0.07363 0.09791 0.14998 0.00000 -0.13490 41 5PZ 0.00000 0.00000 0.00000 -0.16820 0.00000 42 4 H 1S 0.00150 0.01508 0.02611 0.00000 -0.05464 43 2S -0.61234 -0.18013 -0.31199 0.00000 -1.79060 44 3S -1.12464 -2.41979 -4.19119 0.00000 -2.83114 45 4PX 0.00355 0.00371 0.00211 0.00000 -0.00424 46 4PY 0.00205 -0.00217 0.00371 0.00000 -0.01353 47 4PZ 0.00000 0.00000 0.00000 0.00902 0.00000 48 5PX -0.12753 -0.14998 -0.07526 0.00000 -0.38971 49 5PY -0.07363 0.09791 -0.14998 0.00000 -0.13490 50 5PZ 0.00000 0.00000 0.00000 -0.16820 0.00000 11 12 13 14 15 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.15074 0.17398 0.28474 0.28474 0.28652 1 1 C 1S 0.00000 0.03927 0.00000 0.00000 -0.08197 2 2S 0.00000 -0.28412 0.00000 0.00000 0.13789 3 3S 0.00000 2.58043 0.00000 0.00000 0.49301 4 4S 0.00000 7.89234 0.00000 0.00000 2.69042 5 5PX 0.09400 0.00000 0.00000 0.24591 0.00000 6 5PY 0.00000 0.00000 0.24591 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX -1.66290 0.00000 0.00000 0.18365 0.00000 9 6PY 0.00000 0.00000 0.18365 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX -4.26970 0.00000 0.00000 -1.18609 0.00000 12 7PY 0.00000 0.00000 -1.18609 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00730 0.00000 0.00000 0.01545 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.06278 0.00000 0.00000 18 8D-2 -0.00824 0.00000 0.00000 0.06278 0.00000 19 9D 0 0.00000 -0.29554 0.00000 0.00000 0.08549 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 -0.78540 0.00000 0.00000 23 9D-2 0.34238 0.00000 0.00000 -0.78540 0.00000 24 2 H 1S 0.00000 -0.01779 -0.09849 0.00000 -0.10702 25 2S 0.00000 -2.13041 -1.32254 0.00000 -1.17341 26 3S 0.00000 -1.53214 2.47818 0.00000 -0.25154 27 4PX -0.01109 0.00000 0.00000 0.01067 0.00000 28 4PY 0.00000 0.02303 -0.01489 0.00000 0.01663 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.09009 0.00000 0.00000 1.03573 0.00000 31 5PY 0.00000 0.53983 -0.44619 0.00000 -0.33410 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S 0.09463 -0.01779 0.04924 -0.08529 -0.10702 34 2S 3.10141 -2.13041 0.66127 -1.14535 -1.17341 35 3S 4.90368 -1.53214 -1.23909 2.14617 -0.25154 36 4PX -0.01843 0.01994 0.01107 -0.00850 0.01440 37 4PY 0.00424 -0.01151 0.00428 0.01107 -0.00831 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX -0.58490 0.46750 0.64169 -0.07571 -0.28934 40 5PY 0.38971 -0.26991 0.66525 0.64169 0.16705 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S -0.09463 -0.01779 0.04924 0.08529 -0.10702 43 2S -3.10141 -2.13041 0.66127 1.14535 -1.17341 44 3S -4.90368 -1.53214 -1.23909 -2.14617 -0.25154 45 4PX -0.01843 -0.01994 -0.01107 -0.00850 -0.01440 46 4PY -0.00424 -0.01151 0.00428 -0.01107 -0.00831 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX -0.58490 -0.46750 -0.64169 -0.07571 0.28934 49 5PY -0.38971 -0.26991 0.66525 -0.64169 0.16705 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (E')--V (E')--V (A2")--V Eigenvalues -- 0.36132 0.36132 0.44473 0.44473 0.48526 1 1 C 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 5PX 0.00000 0.00000 0.00000 -0.14840 0.00000 6 5PY 0.00000 0.00000 -0.14840 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.27533 8 6PX 0.00000 0.00000 0.00000 -4.73559 0.00000 9 6PY 0.00000 0.00000 -4.73559 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 2.06340 11 7PX 0.00000 0.00000 0.00000 -3.34132 0.00000 12 7PY 0.00000 0.00000 -3.34132 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.79023 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.03989 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.03989 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.08302 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.08302 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 -0.19196 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 -0.19196 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.64306 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.64306 0.00000 24 2 H 1S 0.00000 0.00000 -0.06470 0.00000 0.00000 25 2S 0.00000 0.00000 7.65076 0.00000 0.00000 26 3S 0.00000 0.00000 3.27998 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 -0.00339 0.00000 28 4PY 0.00000 0.00000 -0.03987 0.00000 0.00000 29 4PZ 0.00000 -0.02267 0.00000 0.00000 0.03130 30 5PX 0.00000 0.00000 0.00000 1.06207 0.00000 31 5PY 0.00000 0.00000 -1.71646 0.00000 0.00000 32 5PZ 0.00000 1.24656 0.00000 0.00000 -1.34753 33 3 H 1S 0.00000 0.00000 0.03235 -0.05603 0.00000 34 2S 0.00000 0.00000 -3.82538 6.62575 0.00000 35 3S 0.00000 0.00000 -1.63999 2.84055 0.00000 36 4PX 0.00000 0.00000 0.01579 -0.03075 0.00000 37 4PY 0.00000 0.00000 -0.01251 0.01579 0.00000 38 4PZ -0.01963 0.01134 0.00000 0.00000 0.03130 39 5PX 0.00000 0.00000 1.20314 -1.02183 0.00000 40 5PY 0.00000 0.00000 0.36744 1.20314 0.00000 41 5PZ 1.07955 -0.62328 0.00000 0.00000 -1.34753 42 4 H 1S 0.00000 0.00000 0.03235 0.05603 0.00000 43 2S 0.00000 0.00000 -3.82538 -6.62575 0.00000 44 3S 0.00000 0.00000 -1.63999 -2.84055 0.00000 45 4PX 0.00000 0.00000 -0.01579 -0.03075 0.00000 46 4PY 0.00000 0.00000 -0.01251 -0.01579 0.00000 47 4PZ 0.01963 0.01134 0.00000 0.00000 0.03130 48 5PX 0.00000 0.00000 -1.20314 -1.02183 0.00000 49 5PY 0.00000 0.00000 0.36744 -1.20314 0.00000 50 5PZ -1.07955 -0.62328 0.00000 0.00000 -1.34753 21 22 23 24 25 (A2')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.50911 0.53774 0.56651 0.56834 0.56834 1 1 C 1S 0.00000 -0.12011 0.00000 0.00000 -0.11513 2 2S 0.00000 -0.07817 0.00000 0.00000 -0.09754 3 3S 0.00000 6.99609 0.00000 0.00000 9.48177 4 4S 0.00000 7.66965 0.00000 0.00000 2.47969 5 5PX 0.00000 0.00000 0.00000 0.13132 0.00000 6 5PY 0.00000 0.00000 0.13132 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 -5.27628 0.00000 9 6PY 0.00000 0.00000 -5.27628 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 -0.03666 0.00000 12 7PY 0.00000 0.00000 -0.03666 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 -0.00051 0.00000 0.00000 -0.05275 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.02122 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.02122 0.00000 19 9D 0 0.00000 -1.35082 0.00000 0.00000 0.63024 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 2.30174 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 2.30174 0.00000 24 2 H 1S 0.00000 0.05058 -0.04571 0.00000 -0.04644 25 2S 0.00000 -4.40058 12.31240 0.00000 -3.19075 26 3S 0.00000 -1.05510 -0.20383 0.00000 -0.41511 27 4PX -0.03067 0.00000 0.00000 0.03534 0.00000 28 4PY 0.00000 0.00591 0.02086 0.00000 0.01054 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 1.25407 0.00000 0.00000 -2.04473 0.00000 31 5PY 0.00000 0.85659 -4.94458 0.00000 1.97108 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S 0.00000 0.05058 0.02285 -0.03959 -0.04644 34 2S 0.00000 -4.40058 -6.15620 10.66285 -3.19075 35 3S 0.00000 -1.05510 0.10191 -0.17652 -0.41511 36 4PX 0.01534 0.00511 0.00627 0.02448 0.00912 37 4PY 0.02656 -0.00295 0.03172 0.00627 -0.00527 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX -0.62704 0.74183 1.25567 -4.21962 1.70700 40 5PY -1.08606 -0.42829 -2.76969 1.25567 -0.98554 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S 0.00000 0.05058 0.02285 0.03959 -0.04644 43 2S 0.00000 -4.40058 -6.15620 -10.66285 -3.19075 44 3S 0.00000 -1.05510 0.10191 0.17652 -0.41511 45 4PX 0.01534 -0.00511 -0.00627 0.02448 -0.00912 46 4PY -0.02656 -0.00295 0.03172 -0.00627 -0.00527 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX -0.62704 -0.74183 -1.25567 -4.21962 -1.70700 49 5PY 1.08606 -0.42829 -2.76969 -1.25567 -0.98554 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (E")--V (E")--V (E')--V (E')--V (A2")--V Eigenvalues -- 0.62335 0.62335 0.66236 0.66236 0.90968 1 1 C 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 5PX 0.00000 0.00000 0.00000 -0.35608 0.00000 6 5PY 0.00000 0.00000 -0.35608 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 -1.02739 8 6PX 0.00000 0.00000 0.00000 -5.04857 0.00000 9 6PY 0.00000 0.00000 -5.04857 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 2.85032 11 7PX 0.00000 0.00000 0.00000 -1.64083 0.00000 12 7PY 0.00000 0.00000 -1.64083 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09211 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 -0.06092 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.06092 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00549 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00549 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 2.37468 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 2.37468 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 -2.19278 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 -2.19278 0.00000 24 2 H 1S 0.00000 0.00000 0.19268 0.00000 0.00000 25 2S 0.00000 0.00000 5.95838 0.00000 0.00000 26 3S 0.00000 0.00000 2.27081 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 -0.01640 0.00000 28 4PY 0.00000 0.00000 0.02727 0.00000 0.00000 29 4PZ 0.00000 0.01663 0.00000 0.00000 -0.07371 30 5PX 0.00000 0.00000 0.00000 2.10005 0.00000 31 5PY 0.00000 0.00000 -3.39418 0.00000 0.00000 32 5PZ 0.00000 -2.19855 0.00000 0.00000 -0.80877 33 3 H 1S 0.00000 0.00000 -0.09634 0.16686 0.00000 34 2S 0.00000 0.00000 -2.97919 5.16011 0.00000 35 3S 0.00000 0.00000 -1.13541 1.96658 0.00000 36 4PX 0.00000 0.00000 -0.01891 0.01636 0.00000 37 4PY 0.00000 0.00000 -0.00548 -0.01891 0.00000 38 4PZ 0.01440 -0.00831 0.00000 0.00000 -0.07371 39 5PX 0.00000 0.00000 2.37907 -2.02063 0.00000 40 5PY 0.00000 0.00000 0.72649 2.37907 0.00000 41 5PZ -1.90400 1.09928 0.00000 0.00000 -0.80877 42 4 H 1S 0.00000 0.00000 -0.09634 -0.16686 0.00000 43 2S 0.00000 0.00000 -2.97919 -5.16011 0.00000 44 3S 0.00000 0.00000 -1.13541 -1.96658 0.00000 45 4PX 0.00000 0.00000 0.01891 0.01636 0.00000 46 4PY 0.00000 0.00000 -0.00548 0.01891 0.00000 47 4PZ -0.01440 -0.00831 0.00000 0.00000 -0.07371 48 5PX 0.00000 0.00000 -2.37907 -2.02063 0.00000 49 5PY 0.00000 0.00000 0.72649 -2.37907 0.00000 50 5PZ 1.90400 1.09928 0.00000 0.00000 -0.80877 31 32 33 34 35 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.92949 1.12128 1.12128 1.45236 1.45236 1 1 C 1S 0.07325 0.00000 0.00000 0.00000 0.00000 2 2S -0.52245 0.00000 0.00000 0.00000 0.00000 3 3S 1.41762 0.00000 0.00000 0.00000 0.00000 4 4S 1.22340 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 -0.93313 0.00000 0.21561 6 5PY 0.00000 0.93313 0.00000 0.21561 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 7.94162 0.00000 -5.08490 9 6PY 0.00000 -7.94162 0.00000 -5.08490 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 1.84307 0.00000 -0.57849 12 7PY 0.00000 -1.84307 0.00000 -0.57849 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.33378 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.26335 0.00000 -0.64658 0.00000 18 8D-2 0.00000 0.00000 -0.26335 0.00000 -0.64658 19 9D 0 0.43688 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -1.30611 0.00000 3.79964 0.00000 23 9D-2 0.00000 0.00000 1.30611 0.00000 3.79964 24 2 H 1S 0.68596 -0.09501 0.00000 1.20873 0.00000 25 2S -1.16968 8.67996 0.00000 8.42860 0.00000 26 3S -0.07786 1.65258 0.00000 0.17849 0.00000 27 4PX 0.00000 0.00000 -0.00783 0.00000 -0.14405 28 4PY 0.19480 -0.33735 0.00000 0.07544 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 -2.10112 0.00000 -1.55939 31 5PY 0.07130 -2.76337 0.00000 -1.90858 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S 0.68596 0.04751 0.08228 -0.60437 1.04679 34 2S -1.16968 -4.33998 -7.51707 -4.21430 7.29938 35 3S -0.07786 -0.82629 -1.43118 -0.08925 0.15458 36 4PX 0.16870 0.14947 0.25106 -0.09504 0.02057 37 4PY -0.09740 -0.07846 -0.14947 -0.08918 -0.09504 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.06175 2.10639 1.54725 0.15120 -1.82128 40 5PY -0.03565 0.88500 -2.10639 -1.64669 0.15120 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S 0.68596 0.04751 -0.08228 -0.60437 -1.04679 43 2S -1.16968 -4.33998 7.51707 -4.21430 -7.29938 44 3S -0.07786 -0.82629 1.43118 -0.08925 -0.15458 45 4PX -0.16870 -0.14947 0.25106 0.09504 0.02057 46 4PY -0.09740 -0.07846 0.14947 -0.08918 0.09504 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX -0.06175 -2.10639 1.54725 -0.15120 -1.82128 49 5PY -0.03565 0.88500 2.10639 -1.64669 -0.15120 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 (E")--V (E")--V (A1')--V (A2')--V (A2")--V Eigenvalues -- 1.51819 1.51819 1.74618 1.83246 1.96648 1 1 C 1S 0.00000 0.00000 -0.14578 0.00000 0.00000 2 2S 0.00000 0.00000 -1.93308 0.00000 0.00000 3 3S 0.00000 0.00000 11.94213 0.00000 0.00000 4 4S 0.00000 0.00000 5.17873 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.39767 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.39999 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.28916 14 8D 0 0.00000 0.00000 0.70296 0.00000 0.00000 15 8D+1 -0.75765 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.75765 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -1.17195 0.00000 0.00000 20 9D+1 0.81565 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.81565 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 -0.16344 0.00000 0.00000 25 2S 0.00000 0.00000 -4.79674 0.00000 0.00000 26 3S 0.00000 0.00000 -0.64229 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.66395 0.00000 28 4PY 0.00000 0.00000 0.21168 0.00000 0.00000 29 4PZ 0.00000 -0.49860 0.00000 0.00000 0.69228 30 5PX 0.00000 0.00000 0.00000 -0.55362 0.00000 31 5PY 0.00000 0.00000 1.19758 0.00000 0.00000 32 5PZ 0.00000 -0.17909 0.00000 0.00000 -0.42864 33 3 H 1S 0.00000 0.00000 -0.16344 0.00000 0.00000 34 2S 0.00000 0.00000 -4.79674 0.00000 0.00000 35 3S 0.00000 0.00000 -0.64229 0.00000 0.00000 36 4PX 0.00000 0.00000 0.18332 -0.33198 0.00000 37 4PY 0.00000 0.00000 -0.10584 -0.57500 0.00000 38 4PZ -0.43180 0.24930 0.00000 0.00000 0.69228 39 5PX 0.00000 0.00000 1.03713 0.27681 0.00000 40 5PY 0.00000 0.00000 -0.59879 0.47945 0.00000 41 5PZ -0.15510 0.08954 0.00000 0.00000 -0.42864 42 4 H 1S 0.00000 0.00000 -0.16344 0.00000 0.00000 43 2S 0.00000 0.00000 -4.79674 0.00000 0.00000 44 3S 0.00000 0.00000 -0.64229 0.00000 0.00000 45 4PX 0.00000 0.00000 -0.18332 -0.33198 0.00000 46 4PY 0.00000 0.00000 -0.10584 0.57500 0.00000 47 4PZ 0.43180 0.24930 0.00000 0.00000 0.69228 48 5PX 0.00000 0.00000 -1.03713 0.27681 0.00000 49 5PY 0.00000 0.00000 -0.59879 -0.47945 0.00000 50 5PZ 0.15510 0.08954 0.00000 0.00000 -0.42864 41 42 43 44 45 (E')--V (E')--V (A1')--V (E")--V (E")--V Eigenvalues -- 1.98055 1.98055 2.10585 2.27235 2.27235 1 1 C 1S 0.00000 0.00000 -0.21203 0.00000 0.00000 2 2S 0.00000 0.00000 -2.37320 0.00000 0.00000 3 3S 0.00000 0.00000 14.27056 0.00000 0.00000 4 4S 0.00000 0.00000 3.21374 0.00000 0.00000 5 5PX 0.00000 0.26075 0.00000 0.00000 0.00000 6 5PY 0.26075 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 -7.14878 0.00000 0.00000 0.00000 9 6PY -7.14878 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 -0.41287 0.00000 0.00000 0.00000 12 7PY -0.41287 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 -0.91751 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 1.12389 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 1.12389 17 8D+2 0.37329 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.37329 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.35011 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 -0.70701 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.70701 22 9D+2 0.62399 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.62399 0.00000 0.00000 0.00000 24 2 H 1S 1.08702 0.00000 -0.83080 0.00000 0.00000 25 2S 9.17263 0.00000 -4.42409 0.00000 0.00000 26 3S 0.23521 0.00000 -0.41158 0.00000 0.00000 27 4PX 0.00000 0.70992 0.00000 0.00000 0.00000 28 4PY 0.25249 0.00000 -0.04287 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 -0.94107 30 5PX 0.00000 0.04799 0.00000 0.00000 0.00000 31 5PY -3.38057 0.00000 1.72765 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.79890 33 3 H 1S -0.54351 0.94139 -0.83080 0.00000 0.00000 34 2S -4.58631 7.94373 -4.42409 0.00000 0.00000 35 3S -0.11761 0.20370 -0.41158 0.00000 0.00000 36 4PX 0.19807 0.36684 -0.03712 0.00000 0.00000 37 4PY 0.59556 0.19807 0.02143 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00000 -0.81499 0.47053 39 5PX 1.48461 -2.52343 1.49618 0.00000 0.00000 40 5PY -0.80915 1.48461 -0.86382 0.00000 0.00000 41 5PZ 0.00000 0.00000 0.00000 0.69187 -0.39945 42 4 H 1S -0.54351 -0.94139 -0.83080 0.00000 0.00000 43 2S -4.58631 -7.94373 -4.42409 0.00000 0.00000 44 3S -0.11761 -0.20370 -0.41158 0.00000 0.00000 45 4PX -0.19807 0.36684 0.03712 0.00000 0.00000 46 4PY 0.59556 -0.19807 0.02143 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.81499 0.47053 48 5PX -1.48461 -2.52343 -1.49618 0.00000 0.00000 49 5PY -0.80915 -1.48461 -0.86382 0.00000 0.00000 50 5PZ 0.00000 0.00000 0.00000 -0.69187 -0.39945 46 47 48 49 50 (E')--V (E')--V (A1')--V (E')--V (E')--V Eigenvalues -- 2.48420 2.48420 2.82594 3.01096 3.01096 1 1 C 1S 0.00000 0.00000 -0.06348 0.00000 0.00000 2 2S 0.00000 0.00000 1.25388 0.00000 0.00000 3 3S 0.00000 0.00000 3.10291 0.00000 0.00000 4 4S 0.00000 0.00000 0.56991 0.00000 0.00000 5 5PX 0.00000 0.88176 0.00000 0.00000 1.16372 6 5PY 0.88176 0.00000 0.00000 1.16372 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 -1.85631 0.00000 0.00000 3.38287 9 6PY -1.85631 0.00000 0.00000 3.38287 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 -0.40872 0.00000 0.00000 0.66319 12 7PY -0.40872 0.00000 0.00000 0.66319 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 -0.98246 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.49335 0.00000 0.00000 -1.82242 0.00000 18 8D-2 0.00000 0.49335 0.00000 0.00000 -1.82242 19 9D 0 0.00000 0.00000 0.00804 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.90476 0.00000 0.00000 0.30787 0.00000 23 9D-2 0.00000 0.90476 0.00000 0.00000 0.30787 24 2 H 1S 0.27637 0.00000 -0.93506 -1.75856 0.00000 25 2S 2.79653 0.00000 -0.96892 -3.06082 0.00000 26 3S 0.50478 0.00000 -0.02576 -0.58031 0.00000 27 4PX 0.00000 -0.76572 0.00000 0.00000 0.54805 28 4PY 0.76069 0.00000 1.02026 1.24335 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 -0.16886 0.00000 0.00000 -0.82311 31 5PY -0.99049 0.00000 0.15175 0.81702 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S -0.13818 0.23934 -0.93506 0.87928 -1.52296 34 2S -1.39826 2.42187 -0.96892 1.53041 -2.65075 35 3S -0.25239 0.43715 -0.02576 0.29016 -0.50257 36 4PX -0.66095 0.37908 0.88357 -0.30107 1.06952 37 4PY -0.38412 -0.66095 -0.51013 0.72187 -0.30107 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.35577 -0.78508 0.13142 -0.71020 0.40699 40 5PY -0.37427 0.35577 -0.07588 -0.41308 -0.71020 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S -0.13818 -0.23934 -0.93506 0.87928 1.52296 43 2S -1.39826 -2.42187 -0.96892 1.53041 2.65075 44 3S -0.25239 -0.43715 -0.02576 0.29016 0.50257 45 4PX 0.66095 0.37908 -0.88357 0.30107 1.06952 46 4PY -0.38412 0.66095 -0.51013 0.72187 0.30107 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX -0.35577 -0.78508 -0.13142 0.71020 0.40699 49 5PY -0.37427 -0.35577 -0.07588 -0.41308 0.71020 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03132 2 2S -0.05246 0.14715 3 3S -0.06922 0.08204 0.04732 4 4S -0.00481 -0.00662 -0.00341 0.00035 5 5PX 0.00000 0.00000 0.00000 0.00000 0.18659 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04374 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00209 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00010 -0.00164 -0.00090 0.00008 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01163 19 9D 0 0.00013 0.00300 0.00163 -0.00014 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.02491 24 2 H 1S -0.03931 0.07984 0.04494 -0.00352 0.00000 25 2S -0.00081 0.02079 0.01133 -0.00098 0.00000 26 3S 0.00014 0.00172 0.00093 -0.00008 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00518 28 4PY 0.00577 -0.01078 -0.00608 0.00047 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.01412 31 5PY -0.00050 -0.00472 -0.00255 0.00023 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S -0.03931 0.07984 0.04494 -0.00352 0.14381 34 2S -0.00081 0.02079 0.01133 -0.00098 0.11189 35 3S 0.00014 0.00172 0.00093 -0.00008 0.00385 36 4PX 0.00500 -0.00933 -0.00527 0.00041 -0.00533 37 4PY -0.00289 0.00539 0.00304 -0.00024 0.00607 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX -0.00043 -0.00409 -0.00221 0.00020 -0.01917 40 5PY 0.00025 0.00236 0.00127 -0.00011 0.00292 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S -0.03931 0.07984 0.04494 -0.00352 -0.14381 43 2S -0.00081 0.02079 0.01133 -0.00098 -0.11189 44 3S 0.00014 0.00172 0.00093 -0.00008 -0.00385 45 4PX -0.00500 0.00933 0.00527 -0.00041 -0.00533 46 4PY -0.00289 0.00539 0.00304 -0.00024 -0.00607 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00043 0.00409 0.00221 -0.00020 -0.01917 49 5PY 0.00025 0.00236 0.00127 -0.00011 -0.00292 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.18659 7 5PZ 0.00000 0.35526 8 6PX 0.00000 0.00000 0.01026 9 6PY 0.04374 0.00000 0.00000 0.01026 10 6PZ 0.00000 0.28805 0.00000 0.00000 0.23356 11 7PX 0.00000 0.00000 -0.00049 0.00000 0.00000 12 7PY -0.00209 0.00000 0.00000 -0.00049 0.00000 13 7PZ 0.00000 0.03939 0.00000 0.00000 0.03194 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 -0.01163 0.00000 0.00000 -0.00273 0.00000 18 8D-2 0.00000 0.00000 -0.00273 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.02491 0.00000 0.00000 0.00584 0.00000 23 9D-2 0.00000 0.00000 0.00584 0.00000 0.00000 24 2 H 1S 0.16605 0.00000 0.00000 0.03893 0.00000 25 2S 0.12920 0.00000 0.00000 0.03029 0.00000 26 3S 0.00445 0.00000 0.00000 0.00104 0.00000 27 4PX 0.00000 0.00000 0.00121 0.00000 0.00000 28 4PY -0.00883 0.00000 0.00000 -0.00207 0.00000 29 4PZ 0.00000 0.01217 0.00000 0.00000 0.00987 30 5PX 0.00000 0.00000 -0.00331 0.00000 0.00000 31 5PY -0.02086 0.00000 0.00000 -0.00489 0.00000 32 5PZ 0.00000 0.00242 0.00000 0.00000 0.00197 33 3 H 1S -0.08303 0.00000 0.03371 -0.01946 0.00000 34 2S -0.06460 0.00000 0.02623 -0.01514 0.00000 35 3S -0.00222 0.00000 0.00090 -0.00052 0.00000 36 4PX 0.00607 0.00000 -0.00125 0.00142 0.00000 37 4PY 0.00167 0.00000 0.00142 0.00039 0.00000 38 4PZ 0.00000 0.01217 0.00000 0.00000 0.00987 39 5PX 0.00292 0.00000 -0.00450 0.00068 0.00000 40 5PY -0.01580 0.00000 0.00068 -0.00371 0.00000 41 5PZ 0.00000 0.00242 0.00000 0.00000 0.00197 42 4 H 1S -0.08303 0.00000 -0.03371 -0.01946 0.00000 43 2S -0.06460 0.00000 -0.02623 -0.01514 0.00000 44 3S -0.00222 0.00000 -0.00090 -0.00052 0.00000 45 4PX -0.00607 0.00000 -0.00125 -0.00142 0.00000 46 4PY 0.00167 0.00000 -0.00142 0.00039 0.00000 47 4PZ 0.00000 0.01217 0.00000 0.00000 0.00987 48 5PX -0.00292 0.00000 -0.00450 -0.00068 0.00000 49 5PY -0.01580 0.00000 -0.00068 -0.00371 0.00000 50 5PZ 0.00000 0.00242 0.00000 0.00000 0.00197 11 12 13 14 15 11 7PX 0.00002 12 7PY 0.00000 0.00002 13 7PZ 0.00000 0.00000 0.00437 14 8D 0 0.00000 0.00000 0.00000 0.00002 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00013 0.00000 0.00000 0.00000 18 8D-2 0.00013 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00028 0.00000 0.00000 0.00000 23 9D-2 -0.00028 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.00186 0.00000 -0.00089 0.00000 25 2S 0.00000 -0.00144 0.00000 -0.00024 0.00000 26 3S 0.00000 -0.00005 0.00000 -0.00002 0.00000 27 4PX -0.00006 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00010 0.00000 0.00012 0.00000 29 4PZ 0.00000 0.00000 0.00135 0.00000 0.00000 30 5PX 0.00016 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00023 0.00000 0.00005 0.00000 32 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000 33 3 H 1S -0.00161 0.00093 0.00000 -0.00089 0.00000 34 2S -0.00125 0.00072 0.00000 -0.00024 0.00000 35 3S -0.00004 0.00002 0.00000 -0.00002 0.00000 36 4PX 0.00006 -0.00007 0.00000 0.00010 0.00000 37 4PY -0.00007 -0.00002 0.00000 -0.00006 0.00000 38 4PZ 0.00000 0.00000 0.00135 0.00000 0.00000 39 5PX 0.00021 -0.00003 0.00000 0.00005 0.00000 40 5PY -0.00003 0.00018 0.00000 -0.00003 0.00000 41 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000 42 4 H 1S 0.00161 0.00093 0.00000 -0.00089 0.00000 43 2S 0.00125 0.00072 0.00000 -0.00024 0.00000 44 3S 0.00004 0.00002 0.00000 -0.00002 0.00000 45 4PX 0.00006 0.00007 0.00000 -0.00010 0.00000 46 4PY 0.00007 -0.00002 0.00000 -0.00006 0.00000 47 4PZ 0.00000 0.00000 0.00135 0.00000 0.00000 48 5PX 0.00021 0.00003 0.00000 -0.00005 0.00000 49 5PY 0.00003 0.00018 0.00000 -0.00003 0.00000 50 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00072 18 8D-2 0.00000 0.00000 0.00072 19 9D 0 0.00000 0.00000 0.00000 0.00006 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00155 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 -0.00155 0.00000 0.00000 24 2 H 1S 0.00000 -0.01035 0.00000 0.00162 0.00000 25 2S 0.00000 -0.00805 0.00000 0.00043 0.00000 26 3S 0.00000 -0.00028 0.00000 0.00004 0.00000 27 4PX 0.00000 0.00000 -0.00032 0.00000 0.00000 28 4PY 0.00000 0.00055 0.00000 -0.00022 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00088 0.00000 0.00000 31 5PY 0.00000 0.00130 0.00000 -0.00010 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S 0.00000 0.00517 -0.00896 0.00162 0.00000 34 2S 0.00000 0.00403 -0.00697 0.00043 0.00000 35 3S 0.00000 0.00014 -0.00024 0.00004 0.00000 36 4PX 0.00000 -0.00038 0.00033 -0.00019 0.00000 37 4PY 0.00000 -0.00010 -0.00038 0.00011 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 -0.00018 0.00119 -0.00009 0.00000 40 5PY 0.00000 0.00098 -0.00018 0.00005 0.00000 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S 0.00000 0.00517 0.00896 0.00162 0.00000 43 2S 0.00000 0.00403 0.00697 0.00043 0.00000 44 3S 0.00000 0.00014 0.00024 0.00004 0.00000 45 4PX 0.00000 0.00038 0.00033 0.00019 0.00000 46 4PY 0.00000 -0.00010 0.00038 0.00011 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 0.00018 0.00119 0.00009 0.00000 49 5PY 0.00000 0.00098 0.00018 0.00005 0.00000 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00333 23 9D-2 0.00000 0.00000 0.00333 24 2 H 1S 0.00000 0.02217 0.00000 0.19121 25 2S 0.00000 0.01725 0.00000 0.12619 0.09244 26 3S 0.00000 0.00059 0.00000 0.00488 0.00333 27 4PX 0.00000 0.00000 0.00069 0.00000 0.00000 28 4PY 0.00000 -0.00118 0.00000 -0.01373 -0.00762 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 -0.00189 0.00000 0.00000 31 5PY 0.00000 -0.00279 0.00000 -0.02110 -0.01513 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S 0.00000 -0.01109 0.01920 -0.03046 -0.04628 34 2S 0.00000 -0.00863 0.01494 -0.04628 -0.04175 35 3S 0.00000 -0.00030 0.00051 -0.00105 -0.00129 36 4PX 0.00000 0.00081 -0.00071 0.00032 0.00289 37 4PY 0.00000 0.00022 0.00081 0.00442 0.00191 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00039 -0.00256 0.00040 0.00143 40 5PY 0.00000 -0.00211 0.00039 -0.01279 -0.01060 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S 0.00000 -0.01109 -0.01920 -0.03046 -0.04628 43 2S 0.00000 -0.00863 -0.01494 -0.04628 -0.04175 44 3S 0.00000 -0.00030 -0.00051 -0.00105 -0.00129 45 4PX 0.00000 -0.00081 -0.00071 -0.00032 -0.00289 46 4PY 0.00000 0.00022 -0.00081 0.00442 0.00191 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 -0.00039 -0.00256 -0.00040 -0.00143 49 5PY 0.00000 -0.00211 -0.00039 -0.01279 -0.01060 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00013 27 4PX 0.00000 0.00014 28 4PY -0.00034 0.00000 0.00121 29 4PZ 0.00000 0.00000 0.00000 0.00042 30 5PX 0.00000 -0.00039 0.00000 0.00000 0.00107 31 5PY -0.00055 0.00000 0.00133 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000 33 3 H 1S -0.00105 0.00399 -0.00194 0.00000 -0.01088 34 2S -0.00129 0.00310 0.00155 0.00000 -0.00847 35 3S -0.00003 0.00011 -0.00002 0.00000 -0.00029 36 4PX 0.00004 -0.00015 0.00040 0.00000 0.00040 37 4PY 0.00010 0.00017 -0.00048 0.00000 -0.00046 38 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000 39 5PX 0.00002 -0.00053 0.00016 0.00000 0.00145 40 5PY -0.00035 0.00008 0.00058 0.00000 -0.00022 41 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000 42 4 H 1S -0.00105 -0.00399 -0.00194 0.00000 0.01088 43 2S -0.00129 -0.00310 0.00155 0.00000 0.00847 44 3S -0.00003 -0.00011 -0.00002 0.00000 0.00029 45 4PX -0.00004 -0.00015 -0.00040 0.00000 0.00040 46 4PY 0.00010 -0.00017 -0.00048 0.00000 0.00046 47 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000 48 5PX -0.00002 -0.00053 -0.00016 0.00000 0.00145 49 5PY -0.00035 -0.00008 0.00058 0.00000 0.00022 50 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000 31 32 33 34 35 31 5PY 0.00249 32 5PZ 0.00000 0.00002 33 3 H 1S 0.00674 0.00000 0.19121 34 2S 0.00654 0.00000 0.12619 0.09244 35 3S 0.00019 0.00000 0.00488 0.00333 0.00013 36 4PX -0.00038 0.00000 -0.01189 -0.00660 -0.00029 37 4PY -0.00036 0.00000 0.00686 0.00381 0.00017 38 4PZ 0.00000 0.00008 0.00000 0.00000 0.00000 39 5PX -0.00019 0.00000 -0.01828 -0.01310 -0.00048 40 5PY 0.00169 0.00000 0.01055 0.00756 0.00028 41 5PZ 0.00000 0.00002 0.00000 0.00000 0.00000 42 4 H 1S 0.00674 0.00000 -0.03046 -0.04628 -0.00105 43 2S 0.00654 0.00000 -0.04628 -0.04175 -0.00129 44 3S 0.00019 0.00000 -0.00105 -0.00129 -0.00003 45 4PX 0.00038 0.00000 0.00367 0.00021 0.00007 46 4PY -0.00036 0.00000 -0.00249 -0.00346 -0.00008 47 4PZ 0.00000 0.00008 0.00000 0.00000 0.00000 48 5PX 0.00019 0.00000 -0.01128 -0.00990 -0.00031 49 5PY 0.00169 0.00000 0.00605 0.00406 0.00016 50 5PZ 0.00000 0.00002 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.00094 37 4PY -0.00046 0.00041 38 4PZ 0.00000 0.00000 0.00042 39 5PX 0.00090 -0.00075 0.00000 0.00213 40 5PY -0.00075 0.00004 0.00000 -0.00061 0.00142 41 5PZ 0.00000 0.00000 0.00008 0.00000 0.00000 42 4 H 1S -0.00367 -0.00249 0.00000 0.01128 0.00605 43 2S -0.00021 -0.00346 0.00000 0.00990 0.00406 44 3S -0.00007 -0.00008 0.00000 0.00031 0.00016 45 4PX -0.00064 0.00012 0.00000 0.00020 0.00058 46 4PY -0.00012 0.00002 0.00000 0.00050 -0.00015 47 4PZ 0.00000 0.00000 0.00042 0.00000 0.00000 48 5PX 0.00020 -0.00050 0.00000 0.00181 0.00001 49 5PY -0.00058 -0.00015 0.00000 -0.00001 0.00133 50 5PZ 0.00000 0.00000 0.00008 0.00000 0.00000 41 42 43 44 45 41 5PZ 0.00002 42 4 H 1S 0.00000 0.19121 43 2S 0.00000 0.12619 0.09244 44 3S 0.00000 0.00488 0.00333 0.00013 45 4PX 0.00000 0.01189 0.00660 0.00029 0.00094 46 4PY 0.00000 0.00686 0.00381 0.00017 0.00046 47 4PZ 0.00008 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 0.01828 0.01310 0.00048 0.00090 49 5PY 0.00000 0.01055 0.00756 0.00028 0.00075 50 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.00041 47 4PZ 0.00000 0.00042 48 5PX 0.00075 0.00000 0.00213 49 5PY 0.00004 0.00000 0.00061 0.00142 50 5PZ 0.00000 0.00008 0.00000 0.00000 0.00002 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03132 2 2S -0.05246 0.14715 3 3S -0.06922 0.08204 0.04732 4 4S -0.00481 -0.00662 -0.00341 0.00035 5 5PX 0.00000 0.00000 0.00000 0.00000 0.18659 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04374 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00209 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00010 -0.00164 -0.00090 0.00008 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01163 19 9D 0 0.00013 0.00300 0.00163 -0.00014 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.02491 24 2 H 1S -0.03931 0.07984 0.04494 -0.00352 0.00000 25 2S -0.00081 0.02079 0.01133 -0.00098 0.00000 26 3S 0.00014 0.00172 0.00093 -0.00008 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00518 28 4PY 0.00577 -0.01078 -0.00608 0.00047 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.01412 31 5PY -0.00050 -0.00472 -0.00255 0.00023 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S -0.03931 0.07984 0.04494 -0.00352 0.14381 34 2S -0.00081 0.02079 0.01133 -0.00098 0.11189 35 3S 0.00014 0.00172 0.00093 -0.00008 0.00385 36 4PX 0.00500 -0.00933 -0.00527 0.00041 -0.00533 37 4PY -0.00289 0.00539 0.00304 -0.00024 0.00607 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX -0.00043 -0.00409 -0.00221 0.00020 -0.01917 40 5PY 0.00025 0.00236 0.00127 -0.00011 0.00292 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S -0.03931 0.07984 0.04494 -0.00352 -0.14381 43 2S -0.00081 0.02079 0.01133 -0.00098 -0.11189 44 3S 0.00014 0.00172 0.00093 -0.00008 -0.00385 45 4PX -0.00500 0.00933 0.00527 -0.00041 -0.00533 46 4PY -0.00289 0.00539 0.00304 -0.00024 -0.00607 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00043 0.00409 0.00221 -0.00020 -0.01917 49 5PY 0.00025 0.00236 0.00127 -0.00011 -0.00292 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.18659 7 5PZ 0.00000 0.00000 8 6PX 0.00000 0.00000 0.01026 9 6PY 0.04374 0.00000 0.00000 0.01026 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 -0.00049 0.00000 0.00000 12 7PY -0.00209 0.00000 0.00000 -0.00049 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 -0.01163 0.00000 0.00000 -0.00273 0.00000 18 8D-2 0.00000 0.00000 -0.00273 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.02491 0.00000 0.00000 0.00584 0.00000 23 9D-2 0.00000 0.00000 0.00584 0.00000 0.00000 24 2 H 1S 0.16605 0.00000 0.00000 0.03893 0.00000 25 2S 0.12920 0.00000 0.00000 0.03029 0.00000 26 3S 0.00445 0.00000 0.00000 0.00104 0.00000 27 4PX 0.00000 0.00000 0.00121 0.00000 0.00000 28 4PY -0.00883 0.00000 0.00000 -0.00207 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 -0.00331 0.00000 0.00000 31 5PY -0.02086 0.00000 0.00000 -0.00489 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S -0.08303 0.00000 0.03371 -0.01946 0.00000 34 2S -0.06460 0.00000 0.02623 -0.01514 0.00000 35 3S -0.00222 0.00000 0.00090 -0.00052 0.00000 36 4PX 0.00607 0.00000 -0.00125 0.00142 0.00000 37 4PY 0.00167 0.00000 0.00142 0.00039 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00292 0.00000 -0.00450 0.00068 0.00000 40 5PY -0.01580 0.00000 0.00068 -0.00371 0.00000 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S -0.08303 0.00000 -0.03371 -0.01946 0.00000 43 2S -0.06460 0.00000 -0.02623 -0.01514 0.00000 44 3S -0.00222 0.00000 -0.00090 -0.00052 0.00000 45 4PX -0.00607 0.00000 -0.00125 -0.00142 0.00000 46 4PY 0.00167 0.00000 -0.00142 0.00039 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX -0.00292 0.00000 -0.00450 -0.00068 0.00000 49 5PY -0.01580 0.00000 -0.00068 -0.00371 0.00000 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00002 12 7PY 0.00000 0.00002 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00002 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00013 0.00000 0.00000 0.00000 18 8D-2 0.00013 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00028 0.00000 0.00000 0.00000 23 9D-2 -0.00028 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.00186 0.00000 -0.00089 0.00000 25 2S 0.00000 -0.00144 0.00000 -0.00024 0.00000 26 3S 0.00000 -0.00005 0.00000 -0.00002 0.00000 27 4PX -0.00006 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00010 0.00000 0.00012 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00016 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00023 0.00000 0.00005 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S -0.00161 0.00093 0.00000 -0.00089 0.00000 34 2S -0.00125 0.00072 0.00000 -0.00024 0.00000 35 3S -0.00004 0.00002 0.00000 -0.00002 0.00000 36 4PX 0.00006 -0.00007 0.00000 0.00010 0.00000 37 4PY -0.00007 -0.00002 0.00000 -0.00006 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00021 -0.00003 0.00000 0.00005 0.00000 40 5PY -0.00003 0.00018 0.00000 -0.00003 0.00000 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S 0.00161 0.00093 0.00000 -0.00089 0.00000 43 2S 0.00125 0.00072 0.00000 -0.00024 0.00000 44 3S 0.00004 0.00002 0.00000 -0.00002 0.00000 45 4PX 0.00006 0.00007 0.00000 -0.00010 0.00000 46 4PY 0.00007 -0.00002 0.00000 -0.00006 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00021 0.00003 0.00000 -0.00005 0.00000 49 5PY 0.00003 0.00018 0.00000 -0.00003 0.00000 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00072 18 8D-2 0.00000 0.00000 0.00072 19 9D 0 0.00000 0.00000 0.00000 0.00006 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00155 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 -0.00155 0.00000 0.00000 24 2 H 1S 0.00000 -0.01035 0.00000 0.00162 0.00000 25 2S 0.00000 -0.00805 0.00000 0.00043 0.00000 26 3S 0.00000 -0.00028 0.00000 0.00004 0.00000 27 4PX 0.00000 0.00000 -0.00032 0.00000 0.00000 28 4PY 0.00000 0.00055 0.00000 -0.00022 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00088 0.00000 0.00000 31 5PY 0.00000 0.00130 0.00000 -0.00010 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S 0.00000 0.00517 -0.00896 0.00162 0.00000 34 2S 0.00000 0.00403 -0.00697 0.00043 0.00000 35 3S 0.00000 0.00014 -0.00024 0.00004 0.00000 36 4PX 0.00000 -0.00038 0.00033 -0.00019 0.00000 37 4PY 0.00000 -0.00010 -0.00038 0.00011 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 -0.00018 0.00119 -0.00009 0.00000 40 5PY 0.00000 0.00098 -0.00018 0.00005 0.00000 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S 0.00000 0.00517 0.00896 0.00162 0.00000 43 2S 0.00000 0.00403 0.00697 0.00043 0.00000 44 3S 0.00000 0.00014 0.00024 0.00004 0.00000 45 4PX 0.00000 0.00038 0.00033 0.00019 0.00000 46 4PY 0.00000 -0.00010 0.00038 0.00011 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 0.00018 0.00119 0.00009 0.00000 49 5PY 0.00000 0.00098 0.00018 0.00005 0.00000 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00333 23 9D-2 0.00000 0.00000 0.00333 24 2 H 1S 0.00000 0.02217 0.00000 0.19121 25 2S 0.00000 0.01725 0.00000 0.12619 0.09244 26 3S 0.00000 0.00059 0.00000 0.00488 0.00333 27 4PX 0.00000 0.00000 0.00069 0.00000 0.00000 28 4PY 0.00000 -0.00118 0.00000 -0.01373 -0.00762 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 -0.00189 0.00000 0.00000 31 5PY 0.00000 -0.00279 0.00000 -0.02110 -0.01513 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S 0.00000 -0.01109 0.01920 -0.03046 -0.04628 34 2S 0.00000 -0.00863 0.01494 -0.04628 -0.04175 35 3S 0.00000 -0.00030 0.00051 -0.00105 -0.00129 36 4PX 0.00000 0.00081 -0.00071 0.00032 0.00289 37 4PY 0.00000 0.00022 0.00081 0.00442 0.00191 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00039 -0.00256 0.00040 0.00143 40 5PY 0.00000 -0.00211 0.00039 -0.01279 -0.01060 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S 0.00000 -0.01109 -0.01920 -0.03046 -0.04628 43 2S 0.00000 -0.00863 -0.01494 -0.04628 -0.04175 44 3S 0.00000 -0.00030 -0.00051 -0.00105 -0.00129 45 4PX 0.00000 -0.00081 -0.00071 -0.00032 -0.00289 46 4PY 0.00000 0.00022 -0.00081 0.00442 0.00191 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 -0.00039 -0.00256 -0.00040 -0.00143 49 5PY 0.00000 -0.00211 -0.00039 -0.01279 -0.01060 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00013 27 4PX 0.00000 0.00014 28 4PY -0.00034 0.00000 0.00121 29 4PZ 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 -0.00039 0.00000 0.00000 0.00107 31 5PY -0.00055 0.00000 0.00133 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S -0.00105 0.00399 -0.00194 0.00000 -0.01088 34 2S -0.00129 0.00310 0.00155 0.00000 -0.00847 35 3S -0.00003 0.00011 -0.00002 0.00000 -0.00029 36 4PX 0.00004 -0.00015 0.00040 0.00000 0.00040 37 4PY 0.00010 0.00017 -0.00048 0.00000 -0.00046 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00002 -0.00053 0.00016 0.00000 0.00145 40 5PY -0.00035 0.00008 0.00058 0.00000 -0.00022 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S -0.00105 -0.00399 -0.00194 0.00000 0.01088 43 2S -0.00129 -0.00310 0.00155 0.00000 0.00847 44 3S -0.00003 -0.00011 -0.00002 0.00000 0.00029 45 4PX -0.00004 -0.00015 -0.00040 0.00000 0.00040 46 4PY 0.00010 -0.00017 -0.00048 0.00000 0.00046 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX -0.00002 -0.00053 -0.00016 0.00000 0.00145 49 5PY -0.00035 -0.00008 0.00058 0.00000 0.00022 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5PY 0.00249 32 5PZ 0.00000 0.00000 33 3 H 1S 0.00674 0.00000 0.19121 34 2S 0.00654 0.00000 0.12619 0.09244 35 3S 0.00019 0.00000 0.00488 0.00333 0.00013 36 4PX -0.00038 0.00000 -0.01189 -0.00660 -0.00029 37 4PY -0.00036 0.00000 0.00686 0.00381 0.00017 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX -0.00019 0.00000 -0.01828 -0.01310 -0.00048 40 5PY 0.00169 0.00000 0.01055 0.00756 0.00028 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S 0.00674 0.00000 -0.03046 -0.04628 -0.00105 43 2S 0.00654 0.00000 -0.04628 -0.04175 -0.00129 44 3S 0.00019 0.00000 -0.00105 -0.00129 -0.00003 45 4PX 0.00038 0.00000 0.00367 0.00021 0.00007 46 4PY -0.00036 0.00000 -0.00249 -0.00346 -0.00008 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00019 0.00000 -0.01128 -0.00990 -0.00031 49 5PY 0.00169 0.00000 0.00605 0.00406 0.00016 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.00094 37 4PY -0.00046 0.00041 38 4PZ 0.00000 0.00000 0.00000 39 5PX 0.00090 -0.00075 0.00000 0.00213 40 5PY -0.00075 0.00004 0.00000 -0.00061 0.00142 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S -0.00367 -0.00249 0.00000 0.01128 0.00605 43 2S -0.00021 -0.00346 0.00000 0.00990 0.00406 44 3S -0.00007 -0.00008 0.00000 0.00031 0.00016 45 4PX -0.00064 0.00012 0.00000 0.00020 0.00058 46 4PY -0.00012 0.00002 0.00000 0.00050 -0.00015 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00020 -0.00050 0.00000 0.00181 0.00001 49 5PY -0.00058 -0.00015 0.00000 -0.00001 0.00133 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5PZ 0.00000 42 4 H 1S 0.00000 0.19121 43 2S 0.00000 0.12619 0.09244 44 3S 0.00000 0.00488 0.00333 0.00013 45 4PX 0.00000 0.01189 0.00660 0.00029 0.00094 46 4PY 0.00000 0.00686 0.00381 0.00017 0.00046 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 0.01828 0.01310 0.00048 0.00090 49 5PY 0.00000 0.01055 0.00756 0.00028 0.00075 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.00041 47 4PZ 0.00000 0.00000 48 5PX 0.00075 0.00000 0.00213 49 5PY 0.00004 0.00000 0.00061 0.00142 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06264 2 2S -0.02163 0.29430 3 3S -0.02486 0.13133 0.09463 4 4S -0.00072 -0.00563 -0.00523 0.00070 5 5PX 0.00000 0.00000 0.00000 0.00000 0.37318 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.04644 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00063 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.00424 0.05501 0.04161 -0.00239 0.00000 25 2S -0.00015 0.01980 0.01675 -0.00145 0.00000 26 3S 0.00001 0.00097 0.00104 -0.00015 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00235 28 4PY -0.00119 0.00879 0.00298 -0.00005 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00880 31 5PY 0.00014 0.00543 0.00303 -0.00012 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S -0.00424 0.05501 0.04161 -0.00239 0.09930 34 2S -0.00015 0.01980 0.01675 -0.00145 0.04050 35 3S 0.00001 0.00097 0.00104 -0.00015 0.00023 36 4PX -0.00089 0.00659 0.00223 -0.00004 0.00269 37 4PY -0.00030 0.00220 0.00074 -0.00001 0.00336 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00010 0.00408 0.00227 -0.00009 -0.00341 40 5PY 0.00003 0.00136 0.00076 -0.00003 0.00075 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S -0.00424 0.05501 0.04161 -0.00239 0.09930 43 2S -0.00015 0.01980 0.01675 -0.00145 0.04050 44 3S 0.00001 0.00097 0.00104 -0.00015 0.00023 45 4PX -0.00089 0.00659 0.00223 -0.00004 0.00269 46 4PY -0.00030 0.00220 0.00074 -0.00001 0.00336 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00010 0.00408 0.00227 -0.00009 -0.00341 49 5PY 0.00003 0.00136 0.00076 -0.00003 0.00075 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.37318 7 5PZ 0.00000 0.35526 8 6PX 0.00000 0.00000 0.02051 9 6PY 0.04644 0.00000 0.00000 0.02051 10 6PZ 0.00000 0.15289 0.00000 0.00000 0.23356 11 7PX 0.00000 0.00000 -0.00059 0.00000 0.00000 12 7PY -0.00063 0.00000 0.00000 -0.00059 0.00000 13 7PZ 0.00000 0.00599 0.00000 0.00000 0.01916 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.13241 0.00000 0.00000 0.04390 0.00000 25 2S 0.05400 0.00000 0.00000 0.03212 0.00000 26 3S 0.00030 0.00000 0.00000 0.00031 0.00000 27 4PX 0.00000 0.00000 0.00071 0.00000 0.00000 28 4PY 0.00728 0.00000 0.00000 0.00006 0.00000 29 4PZ 0.00000 0.00276 0.00000 0.00000 0.00290 30 5PX 0.00000 0.00000 -0.00487 0.00000 0.00000 31 5PY -0.00061 0.00000 0.00000 -0.00280 0.00000 32 5PZ 0.00000 0.00076 0.00000 0.00000 0.00145 33 3 H 1S 0.03310 0.00000 0.03292 0.01097 0.00000 34 2S 0.01350 0.00000 0.02409 0.00803 0.00000 35 3S 0.00008 0.00000 0.00023 0.00008 0.00000 36 4PX 0.00336 0.00000 -0.00016 0.00038 0.00000 37 4PY 0.00023 0.00000 0.00038 0.00017 0.00000 38 4PZ 0.00000 0.00276 0.00000 0.00000 0.00290 39 5PX 0.00075 0.00000 -0.00359 0.00027 0.00000 40 5PY -0.00750 0.00000 0.00027 -0.00462 0.00000 41 5PZ 0.00000 0.00076 0.00000 0.00000 0.00145 42 4 H 1S 0.03310 0.00000 0.03292 0.01097 0.00000 43 2S 0.01350 0.00000 0.02409 0.00803 0.00000 44 3S 0.00008 0.00000 0.00023 0.00008 0.00000 45 4PX 0.00336 0.00000 -0.00016 0.00038 0.00000 46 4PY 0.00023 0.00000 0.00038 0.00017 0.00000 47 4PZ 0.00000 0.00276 0.00000 0.00000 0.00290 48 5PX 0.00075 0.00000 -0.00359 0.00027 0.00000 49 5PY -0.00750 0.00000 0.00027 -0.00462 0.00000 50 5PZ 0.00000 0.00076 0.00000 0.00000 0.00145 11 12 13 14 15 11 7PX 0.00005 12 7PY 0.00000 0.00005 13 7PZ 0.00000 0.00000 0.00437 14 8D 0 0.00000 0.00000 0.00000 0.00004 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.00089 0.00000 0.00036 0.00000 25 2S 0.00000 -0.00126 0.00000 0.00002 0.00000 26 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 27 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00002 0.00000 0.00002 0.00000 29 4PZ 0.00000 0.00000 0.00015 0.00000 0.00000 30 5PX 0.00017 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00019 0.00000 -0.00001 0.00000 32 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000 33 3 H 1S -0.00067 -0.00022 0.00000 0.00036 0.00000 34 2S -0.00095 -0.00032 0.00000 0.00002 0.00000 35 3S -0.00002 -0.00001 0.00000 0.00000 0.00000 36 4PX 0.00001 0.00000 0.00000 0.00001 0.00000 37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00015 0.00000 0.00000 39 5PX 0.00019 0.00000 0.00000 -0.00001 0.00000 40 5PY 0.00000 0.00018 0.00000 0.00000 0.00000 41 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000 42 4 H 1S -0.00067 -0.00022 0.00000 0.00036 0.00000 43 2S -0.00095 -0.00032 0.00000 0.00002 0.00000 44 3S -0.00002 -0.00001 0.00000 0.00000 0.00000 45 4PX 0.00001 0.00000 0.00000 0.00001 0.00000 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00015 0.00000 0.00000 48 5PX 0.00019 0.00000 0.00000 -0.00001 0.00000 49 5PY 0.00000 0.00018 0.00000 0.00000 0.00000 50 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00145 18 8D-2 0.00000 0.00000 0.00145 19 9D 0 0.00000 0.00000 0.00000 0.00013 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00156 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 -0.00156 0.00000 0.00000 24 2 H 1S 0.00000 0.00727 0.00000 -0.00064 0.00000 25 2S 0.00000 0.00109 0.00000 -0.00009 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 -0.00029 0.00000 0.00000 28 4PY 0.00000 0.00015 0.00000 0.00005 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00040 0.00000 0.00000 31 5PY 0.00000 -0.00031 0.00000 0.00004 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S 0.00000 0.00182 0.00546 -0.00064 0.00000 34 2S 0.00000 0.00027 0.00082 -0.00009 0.00000 35 3S 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00000 -0.00010 0.00015 0.00003 0.00000 37 4PY 0.00000 -0.00008 -0.00010 0.00001 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 -0.00005 -0.00008 0.00003 0.00000 40 5PY 0.00000 0.00027 -0.00005 0.00001 0.00000 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S 0.00000 0.00182 0.00546 -0.00064 0.00000 43 2S 0.00000 0.00027 0.00082 -0.00009 0.00000 44 3S 0.00000 0.00000 0.00000 0.00000 0.00000 45 4PX 0.00000 -0.00010 0.00015 0.00003 0.00000 46 4PY 0.00000 -0.00008 -0.00010 0.00001 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 -0.00005 -0.00008 0.00003 0.00000 49 5PY 0.00000 0.00027 -0.00005 0.00001 0.00000 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00665 23 9D-2 0.00000 0.00000 0.00665 24 2 H 1S 0.00000 -0.01528 0.00000 0.38242 25 2S 0.00000 -0.00650 0.00000 0.17285 0.18489 26 3S 0.00000 -0.00002 0.00000 0.00297 0.00471 27 4PX 0.00000 0.00000 0.00053 0.00000 0.00000 28 4PY 0.00000 0.00044 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 -0.00213 0.00000 0.00000 31 5PY 0.00000 0.00219 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S 0.00000 -0.00382 -0.01146 -0.00266 -0.01864 34 2S 0.00000 -0.00162 -0.00487 -0.01864 -0.03889 35 3S 0.00000 -0.00001 -0.00002 -0.00045 -0.00135 36 4PX 0.00000 0.00040 0.00006 -0.00002 -0.00040 37 4PY 0.00000 0.00011 0.00040 0.00044 0.00046 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00032 0.00079 -0.00015 -0.00077 40 5PY 0.00000 -0.00137 0.00032 -0.00844 -0.00994 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4 H 1S 0.00000 -0.00382 -0.01146 -0.00266 -0.01864 43 2S 0.00000 -0.00162 -0.00487 -0.01864 -0.03889 44 3S 0.00000 -0.00001 -0.00002 -0.00045 -0.00135 45 4PX 0.00000 0.00040 0.00006 -0.00002 -0.00040 46 4PY 0.00000 0.00011 0.00040 0.00044 0.00046 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 0.00032 0.00079 -0.00015 -0.00077 49 5PY 0.00000 -0.00137 0.00032 -0.00844 -0.00994 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00025 27 4PX 0.00000 0.00029 28 4PY 0.00000 0.00000 0.00242 29 4PZ 0.00000 0.00000 0.00000 0.00042 30 5PX 0.00000 -0.00037 0.00000 0.00000 0.00214 31 5PY 0.00000 0.00000 0.00124 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00004 0.00000 33 3 H 1S -0.00045 0.00023 0.00019 0.00000 -0.00414 34 2S -0.00135 0.00043 -0.00037 0.00000 -0.00458 35 3S -0.00005 0.00000 0.00000 0.00000 -0.00007 36 4PX 0.00000 0.00000 0.00003 0.00000 0.00002 37 4PY 0.00001 0.00001 0.00006 0.00000 -0.00013 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 -0.00003 0.00004 0.00000 0.00067 40 5PY -0.00014 0.00002 -0.00015 0.00000 -0.00014 41 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 42 4 H 1S -0.00045 0.00023 0.00019 0.00000 -0.00414 43 2S -0.00135 0.00043 -0.00037 0.00000 -0.00458 44 3S -0.00005 0.00000 0.00000 0.00000 -0.00007 45 4PX 0.00000 0.00000 0.00003 0.00000 0.00002 46 4PY 0.00001 0.00001 0.00006 0.00000 -0.00013 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 -0.00003 0.00004 0.00000 0.00067 49 5PY -0.00014 0.00002 -0.00015 0.00000 -0.00014 50 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 31 32 33 34 35 31 5PY 0.00498 32 5PZ 0.00000 0.00002 33 3 H 1S -0.00445 0.00000 0.38242 34 2S -0.00613 0.00000 0.17285 0.18489 35 3S -0.00007 0.00000 0.00297 0.00471 0.00025 36 4PX -0.00010 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00009 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 39 5PX -0.00012 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00045 0.00000 0.00000 0.00000 0.00000 41 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 42 4 H 1S -0.00445 0.00000 -0.00266 -0.01864 -0.00045 43 2S -0.00613 0.00000 -0.01864 -0.03889 -0.00135 44 3S -0.00007 0.00000 -0.00045 -0.00135 -0.00005 45 4PX -0.00010 0.00000 0.00042 0.00006 0.00001 46 4PY 0.00009 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 48 5PX -0.00012 0.00000 -0.00859 -0.01071 -0.00014 49 5PY -0.00045 0.00000 0.00000 0.00000 0.00000 50 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.00189 37 4PY 0.00000 0.00082 38 4PZ 0.00000 0.00000 0.00042 39 5PX 0.00084 0.00000 0.00000 0.00427 40 5PY 0.00000 0.00004 0.00000 0.00000 0.00285 41 5PZ 0.00000 0.00000 0.00004 0.00000 0.00000 42 4 H 1S 0.00042 0.00000 0.00000 -0.00859 0.00000 43 2S 0.00006 0.00000 0.00000 -0.01071 0.00000 44 3S 0.00001 0.00000 0.00000 -0.00014 0.00000 45 4PX 0.00011 0.00000 0.00000 -0.00008 0.00000 46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00003 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5PX -0.00008 0.00000 0.00000 -0.00115 0.00000 49 5PY 0.00000 -0.00003 0.00000 0.00000 0.00110 50 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 41 42 43 44 45 41 5PZ 0.00002 42 4 H 1S 0.00000 0.38242 43 2S 0.00000 0.17285 0.18489 44 3S 0.00000 0.00297 0.00471 0.00025 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00189 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 48 5PX 0.00000 0.00000 0.00000 0.00000 0.00084 49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.00082 47 4PZ 0.00000 0.00042 48 5PX 0.00000 0.00000 0.00427 49 5PY 0.00004 0.00000 0.00000 0.00285 50 5PZ 0.00000 0.00004 0.00000 0.00000 0.00002 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99916 0.99958 0.99958 0.00000 2 2S 0.66837 0.33419 0.33419 0.00000 3 3S 0.39208 0.19604 0.19604 0.00000 4 4S -0.02337 -0.01169 -0.01169 0.00000 5 5PX 0.69937 0.34968 0.34968 0.00000 6 5PY 0.69937 0.34968 0.34968 0.00000 7 5PZ 0.52470 0.52470 0.00000 0.52470 8 6PX 0.17050 0.08525 0.08525 0.00000 9 6PY 0.17050 0.08525 0.08525 0.00000 10 6PZ 0.41865 0.41865 0.00000 0.41865 11 7PX -0.00390 -0.00195 -0.00195 0.00000 12 7PY -0.00390 -0.00195 -0.00195 0.00000 13 7PZ 0.03043 0.03043 0.00000 0.03043 14 8D 0 0.00117 0.00059 0.00059 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.01235 0.00617 0.00617 0.00000 18 8D-2 0.01235 0.00617 0.00617 0.00000 19 9D 0 -0.00185 -0.00092 -0.00092 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.02607 -0.01304 -0.01304 0.00000 23 9D-2 -0.02607 -0.01304 -0.01304 0.00000 24 2 H 1S 0.75549 0.37775 0.37775 0.00000 25 2S 0.33770 0.16885 0.16885 0.00000 26 3S 0.00638 0.00319 0.00319 0.00000 27 4PX 0.00456 0.00228 0.00228 0.00000 28 4PY 0.02181 0.01091 0.01091 0.00000 29 4PZ 0.00630 0.00630 0.00000 0.00630 30 5PX -0.03019 -0.01509 -0.01509 0.00000 31 5PY -0.00909 -0.00455 -0.00455 0.00000 32 5PZ 0.00244 0.00244 0.00000 0.00244 33 3 H 1S 0.75549 0.37775 0.37775 0.00000 34 2S 0.33770 0.16885 0.16885 0.00000 35 3S 0.00638 0.00319 0.00319 0.00000 36 4PX 0.01750 0.00875 0.00875 0.00000 37 4PY 0.00887 0.00444 0.00444 0.00000 38 4PZ 0.00630 0.00630 0.00000 0.00630 39 5PX -0.01437 -0.00718 -0.00718 0.00000 40 5PY -0.02491 -0.01246 -0.01246 0.00000 41 5PZ 0.00244 0.00244 0.00000 0.00244 42 4 H 1S 0.75549 0.37775 0.37775 0.00000 43 2S 0.33770 0.16885 0.16885 0.00000 44 3S 0.00638 0.00319 0.00319 0.00000 45 4PX 0.01750 0.00875 0.00875 0.00000 46 4PY 0.00887 0.00444 0.00444 0.00000 47 4PZ 0.00630 0.00630 0.00000 0.00630 48 5PX -0.01437 -0.00718 -0.00718 0.00000 49 5PY -0.02491 -0.01246 -0.01246 0.00000 50 5PZ 0.00244 0.00244 0.00000 0.00244 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.526414 0.395801 0.395801 0.395801 2 H 0.395801 0.940687 -0.120547 -0.120547 3 H 0.395801 -0.120547 0.940687 -0.120547 4 H 0.395801 -0.120547 -0.120547 0.940687 Atomic-Atomic Spin Densities. 1 2 3 4 1 C 0.949270 0.008171 0.008171 0.008171 2 H 0.008171 0.000511 0.000029 0.000029 3 H 0.008171 0.000029 0.000511 0.000029 4 H 0.008171 0.000029 0.000029 0.000511 Mulliken charges and spin densities: 1 2 1 C 0.286182 0.973782 2 H -0.095394 0.008739 3 H -0.095394 0.008739 4 H -0.095394 0.008739 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 1.000000 Electronic spatial extent (au): = 30.0957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2408 YY= -7.2408 ZZ= -9.1501 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6364 YY= 0.6364 ZZ= -1.2728 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9322 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9322 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.7332 YYYY= -14.7332 ZZZZ= -11.9217 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.9111 XXZZ= -4.8734 YYZZ= -4.8734 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.656591225709D+00 E-N=-1.109855828525D+02 KE= 3.948602555422D+01 Symmetry A1 KE= 3.649639507826D+01 Symmetry A2 KE= 2.235155163737D-21 Symmetry B1 KE= 1.912298022999D+00 Symmetry B2 KE= 1.077332452961D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -11.242514 16.032107 2 (A1')--O -0.941447 1.259942 3 (E')--O -0.583405 0.956149 4 (E')--O -0.583405 0.956149 5 (A2")--O -0.373660 1.077332 6 (A1')--V 0.037448 0.079843 7 (E')--V 0.059953 0.077550 8 (E')--V 0.059953 0.077550 9 (A2")--V 0.116924 0.195780 10 (E')--V 0.150744 0.184973 11 (E')--V 0.150744 0.184973 12 (A1')--V 0.173976 0.307243 13 (E')--V 0.284736 0.523828 14 (E')--V 0.284736 0.523828 15 (A1')--V 0.286523 0.627407 16 (E")--V 0.361315 0.434269 17 (E")--V 0.361315 0.434269 18 (E')--V 0.444734 0.604409 19 (E')--V 0.444734 0.604409 20 (A2")--V 0.485264 0.684391 21 (A2')--V 0.509106 0.547491 22 (A1')--V 0.537745 0.831348 23 (E')--V 0.566515 0.638696 24 (E')--V 0.568341 0.638696 25 (A1')--V 0.568341 0.798658 26 (E")--V 0.623353 0.684007 27 (E")--V 0.623353 0.684007 28 (E')--V 0.662361 1.082682 29 (E')--V 0.662361 1.082682 30 (A2")--V 0.909684 2.016143 31 (A1')--V 0.929494 1.939289 32 (E')--V 1.121282 2.172777 33 (E')--V 1.121282 2.172777 34 (E')--V 1.452360 2.059105 35 (E')--V 1.452360 2.059105 36 (E")--V 1.518195 2.008526 37 (E")--V 1.518195 2.008526 38 (A1')--V 1.746180 2.349648 39 (A2')--V 1.832458 2.200256 40 (A2")--V 1.966484 2.456293 41 (E')--V 1.980548 2.518452 42 (E')--V 1.980548 2.518452 43 (A1')--V 2.105849 2.798249 44 (E")--V 2.272354 2.706061 45 (E")--V 2.272354 2.706061 46 (E')--V 2.484197 3.327113 47 (E')--V 2.484197 3.327113 48 (A1')--V 2.825940 4.036723 49 (E')--V 3.010955 4.397409 50 (E')--V 3.010955 4.397409 Total kinetic energy from orbitals= 4.056335800718D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.533171 -0.533171 1.066342 2 Atom -0.064845 0.061200 0.003646 3 Atom 0.029688 -0.033334 0.003646 4 Atom 0.029688 -0.033334 0.003646 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.054579 0.000000 0.000000 4 Atom 0.054579 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5332 -71.546 -25.530 -23.865 1.0000 0.0000 0.0000 1 C(13) Bbb -0.5332 -71.546 -25.530 -23.865 0.0000 1.0000 0.0000 Bcc 1.0663 143.093 51.059 47.731 0.0000 0.0000 1.0000 Baa -0.0648 -34.598 -12.346 -11.541 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000 Bcc 0.0612 32.653 11.651 10.892 0.0000 1.0000 0.0000 Baa -0.0648 -34.598 -12.346 -11.541 0.5000 0.8660 0.0000 3 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000 Bcc 0.0612 32.653 11.651 10.892 0.8660 -0.5000 0.0000 Baa -0.0648 -34.598 -12.346 -11.541 -0.5000 0.8660 0.0000 4 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000 Bcc 0.0612 32.653 11.651 10.892 0.8660 0.5000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:18:41 2019, MaxMem= 13421772800 cpu: 6.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H3(2)\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.0813 0823\H,1,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES6 4L-G09RevD.01\State=2-A2"\HF=-39.5616409\MP2=-39.6983553\MP3=-39.71809 17\PUHF=-39.5616409\PMP2-0=-39.6983553\MP4SDQ=-39.7205783\CCSD=-39.721 0729\CCSD(T)=-39.7244124\RMSD=3.140e-09\PG=D03H [O(C1),3C2(H1)]\\@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 28 minutes 48.3 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:18:41 2019.