Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200932/Gau-11390.inp" -scrdir="/scratch/webmo-13362/200932/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11391. 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: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2018 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------ Butane ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.53195 B2 1.534 B3 1.53195 B4 1.09607 B5 1.0971 B6 1.0971 B7 1.0995 B8 1.0995 B9 1.0995 B10 1.0995 B11 1.09607 B12 1.0971 B13 1.0971 A1 113.28176 A2 113.28176 A3 111.51606 A4 111.1514 A5 111.1514 A6 109.15576 A7 109.15576 A8 109.4956 A9 109.4956 A10 111.51606 A11 111.1514 A12 111.1514 D1 180. D2 180. D3 -59.83116 D4 59.83116 D5 -57.7181 D6 57.7181 D7 122.09255 D8 -122.09255 D9 180. D10 -59.83116 D11 59.83116 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.531945 3 6 0 1.409094 0.000000 2.138265 4 6 0 1.409094 0.000000 3.670210 5 1 0 2.428782 0.000000 4.072206 6 1 0 0.894889 0.884599 4.066082 7 1 0 0.894889 -0.884599 4.066082 8 1 0 1.959756 -0.878084 1.771323 9 1 0 1.959756 0.878084 1.771323 10 1 0 -0.550662 0.878084 1.898887 11 1 0 -0.550662 -0.878084 1.898887 12 1 0 -1.019688 0.000000 -0.401996 13 1 0 0.514205 0.884599 -0.395872 14 1 0 0.514205 -0.884599 -0.395872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531945 0.000000 3 C 2.560805 1.534005 0.000000 4 C 3.931410 2.560805 1.531945 0.000000 5 H 4.741502 3.514528 2.186296 1.096068 0.000000 6 H 4.256332 2.829345 2.182522 1.097104 1.770701 7 H 4.256332 2.829345 2.182522 1.097104 1.770701 8 H 2.783749 2.160782 1.099503 2.163338 2.507006 9 H 2.783749 2.160782 1.099503 2.163338 2.507006 10 H 2.163338 1.099503 2.160782 2.783749 3.790967 11 H 2.163338 1.099503 2.160782 2.783749 3.790967 12 H 1.096068 2.186296 3.514528 4.741502 5.648932 13 H 1.097104 2.182522 2.829345 4.256332 4.940834 14 H 1.097104 2.182522 2.829345 4.256332 4.940834 6 7 8 9 10 6 H 0.000000 7 H 1.769198 0.000000 8 H 3.083328 2.529803 0.000000 9 H 2.529803 3.083328 1.756168 0.000000 10 H 2.605071 3.145378 3.066365 2.513657 0.000000 11 H 3.145378 2.605071 2.513657 3.066365 1.756168 12 H 4.940834 4.940834 3.790967 3.790967 2.507006 13 H 4.478164 4.814978 3.145378 2.605071 2.529803 14 H 4.814978 4.478164 2.605071 3.145378 3.083328 11 12 13 14 11 H 0.000000 12 H 2.507006 0.000000 13 H 3.083328 1.770701 0.000000 14 H 2.529803 1.770701 1.769198 0.000000 Stoichiometry C4H10 Framework group C2H[SGH(C4H2),X(H8)] Deg. of freedom 11 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704547 1.835105 0.000000 2 6 0 -0.704547 0.303160 0.000000 3 6 0 0.704547 -0.303160 0.000000 4 6 0 0.704547 -1.835105 0.000000 5 1 0 1.724235 -2.237101 0.000000 6 1 0 0.190342 -2.230977 0.884599 7 1 0 0.190342 -2.230977 -0.884599 8 1 0 1.255209 0.063782 -0.878084 9 1 0 1.255209 0.063782 0.878084 10 1 0 -1.255209 -0.063782 0.878084 11 1 0 -1.255209 -0.063782 -0.878084 12 1 0 -1.724235 2.237101 0.000000 13 1 0 -0.190342 2.230977 0.884599 14 1 0 -0.190342 2.230977 -0.884599 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4052057 3.5983652 3.3801496 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1392275792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.69D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=6649894. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.458046479 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17600 -10.17579 -10.17002 -10.17002 -0.78714 Alpha occ. eigenvalues -- -0.71806 -0.62571 -0.57149 -0.46278 -0.42080 Alpha occ. eigenvalues -- -0.41330 -0.40627 -0.36433 -0.34689 -0.32860 Alpha occ. eigenvalues -- -0.31921 -0.31759 Alpha virt. eigenvalues -- 0.09489 0.12076 0.13575 0.14572 0.17084 Alpha virt. eigenvalues -- 0.18381 0.18479 0.18753 0.19851 0.19886 Alpha virt. eigenvalues -- 0.24697 0.25699 0.26281 0.49741 0.50478 Alpha virt. eigenvalues -- 0.55521 0.55630 0.55684 0.62254 0.65391 Alpha virt. eigenvalues -- 0.65402 0.69734 0.76369 0.79334 0.85954 Alpha virt. eigenvalues -- 0.86085 0.89345 0.90578 0.91410 0.92350 Alpha virt. eigenvalues -- 0.92648 0.95345 0.96642 0.98930 1.01802 Alpha virt. eigenvalues -- 1.02420 1.36304 1.43470 1.44626 1.46677 Alpha virt. eigenvalues -- 1.62456 1.66950 1.84378 1.88123 1.90259 Alpha virt. eigenvalues -- 1.96131 1.96215 2.01275 2.06585 2.15888 Alpha virt. eigenvalues -- 2.25802 2.25929 2.29543 2.38760 2.40059 Alpha virt. eigenvalues -- 2.40220 2.54806 2.67611 2.74438 4.12722 Alpha virt. eigenvalues -- 4.23905 4.36146 4.50924 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -10.17600 -10.17579 -10.17002 -10.17002 -0.78714 1 1 C 1S 0.01204 0.01324 0.70201 0.70198 -0.08279 2 2S 0.00031 0.00059 0.03545 0.03520 0.15610 3 2PX -0.00002 0.00009 0.00006 0.00002 0.00630 4 2PY 0.00013 0.00001 0.00001 0.00001 -0.04731 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00344 0.00300 -0.01307 -0.01135 0.12511 7 3PX 0.00017 -0.00018 -0.00039 -0.00001 0.00082 8 3PY -0.00151 -0.00159 0.00116 0.00030 -0.00756 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00020 -0.00020 -0.00636 -0.00646 -0.00148 11 4YY -0.00047 -0.00039 -0.00652 -0.00651 0.00518 12 4ZZ -0.00024 -0.00011 -0.00638 -0.00646 -0.00156 13 4XY -0.00002 -0.00003 0.00001 -0.00002 -0.00058 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70200 0.70216 -0.01336 -0.01225 -0.12708 17 2S 0.03518 0.03561 -0.00073 -0.00086 0.24066 18 2PX -0.00009 0.00008 0.00000 -0.00003 0.03892 19 2PY 0.00001 0.00005 -0.00024 -0.00003 0.00295 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01041 -0.01742 0.00326 0.00315 0.18902 22 3PX 0.00083 -0.00228 0.00003 -0.00019 0.00512 23 3PY -0.00103 0.00035 0.00234 0.00090 -0.00209 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00661 -0.00606 0.00002 -0.00001 0.00161 26 4YY -0.00645 -0.00622 -0.00010 -0.00021 0.00049 27 4ZZ -0.00630 -0.00615 0.00010 0.00000 -0.00249 28 4XY 0.00009 -0.00003 0.00001 -0.00001 -0.00226 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70200 -0.70216 0.01336 -0.01225 -0.12708 32 2S 0.03518 -0.03561 0.00073 -0.00086 0.24066 33 2PX 0.00009 0.00008 0.00000 0.00003 -0.03892 34 2PY -0.00001 0.00005 -0.00024 0.00003 -0.00295 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01041 0.01742 -0.00326 0.00315 0.18902 37 3PX -0.00083 -0.00228 0.00003 0.00019 -0.00512 38 3PY 0.00103 0.00035 0.00234 -0.00090 0.00209 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00661 0.00606 -0.00002 -0.00001 0.00161 41 4YY -0.00645 0.00622 0.00010 -0.00021 0.00049 42 4ZZ -0.00630 0.00615 -0.00010 0.00000 -0.00249 43 4XY 0.00009 0.00003 -0.00001 -0.00001 -0.00226 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01204 -0.01324 -0.70201 0.70198 -0.08279 47 2S 0.00031 -0.00059 -0.03545 0.03520 0.15610 48 2PX 0.00002 0.00009 0.00006 -0.00002 -0.00630 49 2PY -0.00013 0.00001 0.00001 -0.00001 0.04731 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00344 -0.00300 0.01307 -0.01135 0.12511 52 3PX -0.00017 -0.00018 -0.00039 0.00001 -0.00082 53 3PY 0.00151 -0.00159 0.00116 -0.00030 0.00756 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00020 0.00020 0.00636 -0.00646 -0.00148 56 4YY -0.00047 0.00039 0.00652 -0.00651 0.00518 57 4ZZ -0.00024 0.00011 0.00638 -0.00646 -0.00156 58 4XY -0.00002 0.00003 -0.00001 -0.00002 -0.00058 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00013 0.00009 0.00003 -0.00006 0.04145 62 2S 0.00011 0.00029 -0.00173 0.00190 0.00673 63 6 H 1S -0.00013 0.00012 -0.00003 -0.00006 0.04470 64 2S -0.00016 -0.00025 -0.00202 0.00194 0.00908 65 7 H 1S -0.00013 0.00012 -0.00003 -0.00006 0.04470 66 2S -0.00016 -0.00025 -0.00202 0.00194 0.00908 67 8 H 1S -0.00008 -0.00017 0.00007 -0.00014 0.06816 68 2S 0.00206 -0.00202 -0.00022 -0.00021 0.01203 69 9 H 1S -0.00008 -0.00017 0.00007 -0.00014 0.06816 70 2S 0.00206 -0.00202 -0.00022 -0.00021 0.01203 71 10 H 1S -0.00008 0.00017 -0.00007 -0.00014 0.06816 72 2S 0.00206 0.00202 0.00022 -0.00021 0.01203 73 11 H 1S -0.00008 0.00017 -0.00007 -0.00014 0.06816 74 2S 0.00206 0.00202 0.00022 -0.00021 0.01203 75 12 H 1S -0.00013 -0.00009 -0.00003 -0.00006 0.04145 76 2S 0.00011 -0.00029 0.00173 0.00190 0.00673 77 13 H 1S -0.00013 -0.00012 0.00003 -0.00006 0.04470 78 2S -0.00016 0.00025 0.00202 0.00194 0.00908 79 14 H 1S -0.00013 -0.00012 0.00003 -0.00006 0.04470 80 2S -0.00016 0.00025 0.00202 0.00194 0.00908 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (AU)--O (AG)--O Eigenvalues -- -0.71806 -0.62571 -0.57149 -0.46278 -0.42080 1 1 C 1S -0.12814 -0.11297 0.05065 0.00000 -0.00315 2 2S 0.24550 0.22091 -0.10223 0.00000 0.00456 3 2PX -0.00475 -0.01254 -0.04483 0.00000 0.25652 4 2PY -0.02261 0.08576 -0.10378 0.00000 0.04558 5 2PZ 0.00000 0.00000 0.00000 0.17274 0.00000 6 3S 0.21765 0.22792 -0.10076 0.00000 0.02479 7 3PX -0.00105 -0.00368 -0.01825 0.00000 0.11456 8 3PY 0.00052 0.02967 -0.03710 0.00000 0.01652 9 3PZ 0.00000 0.00000 0.00000 0.07169 0.00000 10 4XX -0.00008 0.00388 -0.00374 0.00000 -0.00801 11 4YY 0.00046 -0.01019 0.01053 0.00000 -0.00162 12 4ZZ -0.00030 0.00355 -0.00510 0.00000 0.01032 13 4XY 0.00021 0.00068 0.00202 0.00000 0.00363 14 4XZ 0.00000 0.00000 0.00000 0.00708 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00088 0.00000 16 2 C 1S -0.07066 0.07632 -0.10365 0.00000 0.00195 17 2S 0.13635 -0.15100 0.20999 0.00000 -0.00058 18 2PX -0.03992 -0.04433 -0.13946 0.00000 0.22528 19 2PY 0.08637 0.09983 -0.05813 0.00000 -0.05253 20 2PZ 0.00000 0.00000 0.00000 0.26410 0.00000 21 3S 0.11771 -0.14936 0.21265 0.00000 -0.02013 22 3PX -0.01429 -0.00826 -0.04957 0.00000 0.09910 23 3PY 0.02074 0.02881 -0.02847 0.00000 -0.03340 24 3PZ 0.00000 0.00000 0.00000 0.11340 0.00000 25 4XX -0.00744 -0.00595 -0.00897 0.00000 0.00181 26 4YY 0.00561 0.01328 -0.00682 0.00000 0.00155 27 4ZZ -0.00032 -0.00221 0.00870 0.00000 -0.00657 28 4XY 0.00434 0.00051 0.00624 0.00000 -0.00043 29 4XZ 0.00000 0.00000 0.00000 -0.00528 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00606 0.00000 31 3 C 1S 0.07066 0.07632 0.10365 0.00000 0.00195 32 2S -0.13635 -0.15100 -0.20999 0.00000 -0.00058 33 2PX -0.03992 0.04433 -0.13946 0.00000 -0.22528 34 2PY 0.08637 -0.09983 -0.05813 0.00000 0.05253 35 2PZ 0.00000 0.00000 0.00000 0.26410 0.00000 36 3S -0.11771 -0.14936 -0.21265 0.00000 -0.02013 37 3PX -0.01429 0.00826 -0.04957 0.00000 -0.09910 38 3PY 0.02074 -0.02881 -0.02847 0.00000 0.03340 39 3PZ 0.00000 0.00000 0.00000 0.11340 0.00000 40 4XX 0.00744 -0.00595 0.00897 0.00000 0.00181 41 4YY -0.00561 0.01328 0.00682 0.00000 0.00155 42 4ZZ 0.00032 -0.00221 -0.00870 0.00000 -0.00657 43 4XY -0.00434 0.00051 -0.00624 0.00000 -0.00043 44 4XZ 0.00000 0.00000 0.00000 0.00528 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00606 0.00000 46 4 C 1S 0.12814 -0.11297 -0.05065 0.00000 -0.00315 47 2S -0.24550 0.22091 0.10223 0.00000 0.00456 48 2PX -0.00475 0.01254 -0.04483 0.00000 -0.25652 49 2PY -0.02261 -0.08576 -0.10378 0.00000 -0.04558 50 2PZ 0.00000 0.00000 0.00000 0.17274 0.00000 51 3S -0.21765 0.22792 0.10076 0.00000 0.02479 52 3PX -0.00105 0.00368 -0.01825 0.00000 -0.11456 53 3PY 0.00052 -0.02967 -0.03710 0.00000 -0.01652 54 3PZ 0.00000 0.00000 0.00000 0.07169 0.00000 55 4XX 0.00008 0.00388 0.00374 0.00000 -0.00801 56 4YY -0.00046 -0.01019 -0.01053 0.00000 -0.00162 57 4ZZ 0.00030 0.00355 0.00510 0.00000 0.01032 58 4XY -0.00021 0.00068 -0.00202 0.00000 0.00363 59 4XZ 0.00000 0.00000 0.00000 -0.00708 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00088 0.00000 61 5 H 1S -0.08163 0.10090 0.03914 0.00000 -0.13251 62 2S -0.01982 0.03671 0.01787 0.00000 -0.10820 63 6 H 1S -0.07873 0.09279 0.06886 0.08019 0.08501 64 2S -0.01863 0.03104 0.03405 0.06121 0.06373 65 7 H 1S -0.07873 0.09279 0.06886 -0.08019 0.08501 66 2S -0.01863 0.03104 0.03405 -0.06121 0.06373 67 8 H 1S -0.04148 -0.05928 -0.12406 -0.12004 -0.05711 68 2S -0.00795 -0.01783 -0.05655 -0.08808 -0.04144 69 9 H 1S -0.04148 -0.05928 -0.12406 0.12004 -0.05711 70 2S -0.00795 -0.01783 -0.05655 0.08808 -0.04144 71 10 H 1S 0.04148 -0.05928 0.12406 0.12004 -0.05711 72 2S 0.00795 -0.01783 0.05655 0.08808 -0.04144 73 11 H 1S 0.04148 -0.05928 0.12406 -0.12004 -0.05711 74 2S 0.00795 -0.01783 0.05655 -0.08808 -0.04144 75 12 H 1S 0.08163 0.10090 -0.03914 0.00000 -0.13251 76 2S 0.01982 0.03671 -0.01787 0.00000 -0.10820 77 13 H 1S 0.07873 0.09279 -0.06886 0.08019 0.08501 78 2S 0.01863 0.03104 -0.03405 0.06121 0.06373 79 14 H 1S 0.07873 0.09279 -0.06886 -0.08019 0.08501 80 2S 0.01863 0.03104 -0.03405 -0.06121 0.06373 11 12 13 14 15 (BU)--O (BG)--O (BU)--O (AU)--O (AG)--O Eigenvalues -- -0.41330 -0.40627 -0.36433 -0.34689 -0.32860 1 1 C 1S -0.00589 0.00000 0.00437 0.00000 0.02598 2 2S 0.01089 0.00000 -0.01049 0.00000 -0.05588 3 2PX -0.19020 0.00000 0.25033 0.00000 0.03141 4 2PY 0.22178 0.00000 0.16087 0.00000 0.27910 5 2PZ 0.00000 0.28293 0.00000 0.26733 0.00000 6 3S 0.01812 0.00000 -0.01495 0.00000 -0.10429 7 3PX -0.09203 0.00000 0.11307 0.00000 0.02817 8 3PY 0.09998 0.00000 0.08383 0.00000 0.13713 9 3PZ 0.00000 0.13803 0.00000 0.13247 0.00000 10 4XX 0.01301 0.00000 -0.00674 0.00000 0.00631 11 4YY -0.00853 0.00000 -0.00431 0.00000 -0.00708 12 4ZZ -0.00043 0.00000 0.01487 0.00000 0.00847 13 4XY -0.00402 0.00000 0.01235 0.00000 0.00385 14 4XZ 0.00000 0.01177 0.00000 0.01314 0.00000 15 4YZ 0.00000 0.00628 0.00000 0.01598 0.00000 16 2 C 1S 0.03165 0.00000 -0.00742 0.00000 0.01195 17 2S -0.06887 0.00000 0.00786 0.00000 -0.03080 18 2PX -0.07020 0.00000 -0.05586 0.00000 -0.13098 19 2PY -0.20594 0.00000 -0.18496 0.00000 -0.26156 20 2PZ 0.00000 0.15612 0.00000 -0.18274 0.00000 21 3S -0.07861 0.00000 0.06121 0.00000 -0.03204 22 3PX -0.02952 0.00000 -0.01121 0.00000 -0.06622 23 3PY -0.08623 0.00000 -0.08676 0.00000 -0.11546 24 3PZ 0.00000 0.07323 0.00000 -0.09435 0.00000 25 4XX 0.00241 0.00000 -0.00197 0.00000 0.00856 26 4YY 0.00072 0.00000 -0.00387 0.00000 -0.01542 27 4ZZ 0.00440 0.00000 0.00737 0.00000 0.01345 28 4XY -0.00819 0.00000 0.00685 0.00000 0.01128 29 4XZ 0.00000 -0.01056 0.00000 0.00569 0.00000 30 4YZ 0.00000 0.00434 0.00000 0.01427 0.00000 31 3 C 1S -0.03165 0.00000 0.00742 0.00000 0.01195 32 2S 0.06887 0.00000 -0.00786 0.00000 -0.03080 33 2PX -0.07020 0.00000 -0.05586 0.00000 0.13098 34 2PY -0.20594 0.00000 -0.18496 0.00000 0.26156 35 2PZ 0.00000 -0.15612 0.00000 -0.18274 0.00000 36 3S 0.07861 0.00000 -0.06121 0.00000 -0.03204 37 3PX -0.02952 0.00000 -0.01121 0.00000 0.06622 38 3PY -0.08623 0.00000 -0.08676 0.00000 0.11546 39 3PZ 0.00000 -0.07323 0.00000 -0.09435 0.00000 40 4XX -0.00241 0.00000 0.00197 0.00000 0.00856 41 4YY -0.00072 0.00000 0.00387 0.00000 -0.01542 42 4ZZ -0.00440 0.00000 -0.00737 0.00000 0.01345 43 4XY 0.00819 0.00000 -0.00685 0.00000 0.01128 44 4XZ 0.00000 -0.01056 0.00000 -0.00569 0.00000 45 4YZ 0.00000 0.00434 0.00000 -0.01427 0.00000 46 4 C 1S 0.00589 0.00000 -0.00437 0.00000 0.02598 47 2S -0.01089 0.00000 0.01049 0.00000 -0.05588 48 2PX -0.19020 0.00000 0.25033 0.00000 -0.03141 49 2PY 0.22178 0.00000 0.16087 0.00000 -0.27910 50 2PZ 0.00000 -0.28293 0.00000 0.26733 0.00000 51 3S -0.01812 0.00000 0.01495 0.00000 -0.10429 52 3PX -0.09203 0.00000 0.11307 0.00000 -0.02817 53 3PY 0.09998 0.00000 0.08383 0.00000 -0.13713 54 3PZ 0.00000 -0.13803 0.00000 0.13247 0.00000 55 4XX -0.01301 0.00000 0.00674 0.00000 0.00631 56 4YY 0.00853 0.00000 0.00431 0.00000 -0.00708 57 4ZZ 0.00043 0.00000 -0.01487 0.00000 0.00847 58 4XY 0.00402 0.00000 -0.01235 0.00000 0.00385 59 4XZ 0.00000 0.01177 0.00000 -0.01314 0.00000 60 4YZ 0.00000 0.00628 0.00000 -0.01598 0.00000 61 5 H 1S -0.16580 0.00000 0.12661 0.00000 0.02305 62 2S -0.13011 0.00000 0.11867 0.00000 0.04015 63 6 H 1S 0.00057 -0.14184 -0.11415 0.15303 0.05928 64 2S 0.00287 -0.11111 -0.10175 0.14135 0.07568 65 7 H 1S 0.00057 0.14184 -0.11415 -0.15303 0.05928 66 2S 0.00287 0.11111 -0.10175 -0.14135 0.07568 67 8 H 1S -0.03187 0.07485 -0.06449 0.10007 0.10201 68 2S -0.03480 0.05555 -0.04945 0.08621 0.11147 69 9 H 1S -0.03187 -0.07485 -0.06449 -0.10007 0.10201 70 2S -0.03480 -0.05555 -0.04945 -0.08621 0.11147 71 10 H 1S 0.03187 0.07485 0.06449 -0.10007 0.10201 72 2S 0.03480 0.05555 0.04945 -0.08621 0.11147 73 11 H 1S 0.03187 -0.07485 0.06449 0.10007 0.10201 74 2S 0.03480 -0.05555 0.04945 0.08621 0.11147 75 12 H 1S 0.16580 0.00000 -0.12661 0.00000 0.02305 76 2S 0.13011 0.00000 -0.11867 0.00000 0.04015 77 13 H 1S -0.00057 0.14184 0.11415 0.15303 0.05928 78 2S -0.00287 0.11111 0.10175 0.14135 0.07568 79 14 H 1S -0.00057 -0.14184 0.11415 -0.15303 0.05928 80 2S -0.00287 -0.11111 0.10175 -0.14135 0.07568 16 17 18 19 20 (BG)--O (AG)--O (AG)--V (BU)--V (AU)--V Eigenvalues -- -0.31921 -0.31759 0.09489 0.12076 0.13575 1 1 C 1S 0.00000 0.00879 -0.05443 -0.11261 0.00000 2 2S 0.00000 -0.01903 0.06565 0.13592 0.00000 3 2PX 0.00000 -0.18067 0.01632 -0.01727 0.00000 4 2PY 0.00000 0.12678 0.12266 0.05814 0.00000 5 2PZ -0.13687 0.00000 0.00000 0.00000 0.19160 6 3S 0.00000 -0.03872 0.89643 1.78384 0.00000 7 3PX 0.00000 -0.08535 0.11102 -0.07199 0.00000 8 3PY 0.00000 0.07570 0.42170 0.20135 0.00000 9 3PZ -0.05049 0.00000 0.00000 0.00000 0.45924 10 4XX 0.00000 0.01143 -0.00709 -0.01195 0.00000 11 4YY 0.00000 -0.00238 0.00300 -0.00575 0.00000 12 4ZZ 0.00000 -0.00612 -0.00873 -0.00840 0.00000 13 4XY 0.00000 -0.01648 0.00522 0.00119 0.00000 14 4XZ -0.00984 0.00000 0.00000 0.00000 -0.00201 15 4YZ -0.01355 0.00000 0.00000 0.00000 -0.00833 16 2 C 1S 0.00000 -0.01753 -0.06805 -0.01028 0.00000 17 2S 0.00000 0.03752 0.08396 0.00734 0.00000 18 2PX 0.00000 0.30539 -0.12416 0.01665 0.00000 19 2PY 0.00000 -0.15138 -0.06151 -0.05545 0.00000 20 2PZ 0.27300 0.00000 0.00000 0.00000 0.22691 21 3S 0.00000 0.07510 1.09840 0.27314 0.00000 22 3PX 0.00000 0.14772 -0.45453 0.25249 0.00000 23 3PY 0.00000 -0.05481 -0.22396 -0.39276 0.00000 24 3PZ 0.10900 0.00000 0.00000 0.00000 0.51499 25 4XX 0.00000 0.00868 0.00155 -0.00791 0.00000 26 4YY 0.00000 -0.00621 -0.00579 0.01245 0.00000 27 4ZZ 0.00000 -0.00842 -0.01054 -0.00617 0.00000 28 4XY 0.00000 -0.01271 0.00219 -0.00354 0.00000 29 4XZ -0.02425 0.00000 0.00000 0.00000 0.00915 30 4YZ -0.01305 0.00000 0.00000 0.00000 0.00671 31 3 C 1S 0.00000 -0.01753 -0.06805 0.01028 0.00000 32 2S 0.00000 0.03752 0.08396 -0.00734 0.00000 33 2PX 0.00000 -0.30539 0.12416 0.01665 0.00000 34 2PY 0.00000 0.15138 0.06151 -0.05545 0.00000 35 2PZ -0.27300 0.00000 0.00000 0.00000 0.22691 36 3S 0.00000 0.07510 1.09840 -0.27314 0.00000 37 3PX 0.00000 -0.14772 0.45453 0.25249 0.00000 38 3PY 0.00000 0.05481 0.22396 -0.39276 0.00000 39 3PZ -0.10900 0.00000 0.00000 0.00000 0.51499 40 4XX 0.00000 0.00868 0.00155 0.00791 0.00000 41 4YY 0.00000 -0.00621 -0.00579 -0.01245 0.00000 42 4ZZ 0.00000 -0.00842 -0.01054 0.00617 0.00000 43 4XY 0.00000 -0.01271 0.00219 0.00354 0.00000 44 4XZ -0.02425 0.00000 0.00000 0.00000 -0.00915 45 4YZ -0.01305 0.00000 0.00000 0.00000 -0.00671 46 4 C 1S 0.00000 0.00879 -0.05443 0.11261 0.00000 47 2S 0.00000 -0.01903 0.06565 -0.13592 0.00000 48 2PX 0.00000 0.18067 -0.01632 -0.01727 0.00000 49 2PY 0.00000 -0.12678 -0.12266 0.05814 0.00000 50 2PZ 0.13687 0.00000 0.00000 0.00000 0.19160 51 3S 0.00000 -0.03872 0.89643 -1.78384 0.00000 52 3PX 0.00000 0.08535 -0.11102 -0.07199 0.00000 53 3PY 0.00000 -0.07570 -0.42170 0.20135 0.00000 54 3PZ 0.05049 0.00000 0.00000 0.00000 0.45924 55 4XX 0.00000 0.01143 -0.00709 0.01195 0.00000 56 4YY 0.00000 -0.00238 0.00300 0.00575 0.00000 57 4ZZ 0.00000 -0.00612 -0.00873 0.00840 0.00000 58 4XY 0.00000 -0.01648 0.00522 -0.00119 0.00000 59 4XZ -0.00984 0.00000 0.00000 0.00000 0.00201 60 4YZ -0.01355 0.00000 0.00000 0.00000 0.00833 61 5 H 1S 0.00000 0.15594 -0.02400 0.01852 0.00000 62 2S 0.00000 0.16368 -0.45431 0.81735 0.00000 63 6 H 1S 0.09278 -0.04474 -0.00151 0.01462 -0.03355 64 2S 0.11294 -0.04979 -0.51241 0.72460 -0.61617 65 7 H 1S -0.09278 -0.04474 -0.00151 0.01462 0.03355 66 2S -0.11294 -0.04979 -0.51241 0.72460 0.61617 67 8 H 1S 0.17234 -0.05997 0.00007 0.01436 0.06001 68 2S 0.19491 -0.07252 -0.68764 0.11973 0.76936 69 9 H 1S -0.17234 -0.05997 0.00007 0.01436 -0.06001 70 2S -0.19491 -0.07252 -0.68764 0.11973 -0.76936 71 10 H 1S 0.17234 -0.05997 0.00007 -0.01436 -0.06001 72 2S 0.19491 -0.07252 -0.68764 -0.11973 -0.76936 73 11 H 1S -0.17234 -0.05997 0.00007 -0.01436 0.06001 74 2S -0.19491 -0.07252 -0.68764 -0.11973 0.76936 75 12 H 1S 0.00000 0.15594 -0.02400 -0.01852 0.00000 76 2S 0.00000 0.16368 -0.45431 -0.81735 0.00000 77 13 H 1S -0.09278 -0.04474 -0.00151 -0.01462 -0.03355 78 2S -0.11294 -0.04979 -0.51241 -0.72460 -0.61617 79 14 H 1S 0.09278 -0.04474 -0.00151 -0.01462 0.03355 80 2S 0.11294 -0.04979 -0.51241 -0.72460 0.61617 21 22 23 24 25 (BU)--V (AG)--V (BU)--V (AG)--V (BG)--V Eigenvalues -- 0.14572 0.17084 0.18381 0.18479 0.18753 1 1 C 1S 0.01017 -0.03118 0.02034 -0.09172 0.00000 2 2S 0.00641 0.02177 -0.01448 0.08992 0.00000 3 2PX -0.19218 0.24147 0.17744 -0.08158 0.00000 4 2PY -0.05665 -0.05836 0.03227 0.10683 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29343 6 3S -0.28084 0.64734 -0.32851 1.62585 0.00000 7 3PX -0.48841 0.91042 0.71202 -0.28960 0.00000 8 3PY -0.08457 -0.36026 0.22953 0.00761 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.97250 10 4XX -0.00116 0.01211 0.00669 -0.00454 0.00000 11 4YY 0.00018 -0.00685 0.01100 -0.01367 0.00000 12 4ZZ 0.00384 -0.01081 -0.01153 -0.00318 0.00000 13 4XY 0.00924 -0.00775 -0.00976 -0.00815 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00933 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00733 16 2 C 1S -0.05577 0.03695 -0.09918 0.06452 0.00000 17 2S 0.03134 -0.04855 0.11955 -0.06437 0.00000 18 2PX -0.16030 0.01052 0.01861 0.09347 0.00000 19 2PY -0.09576 -0.03978 -0.07140 -0.02809 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01093 21 3S 1.13984 -0.47378 1.59340 -1.24434 0.00000 22 3PX -0.21743 -0.21164 -0.03009 0.44172 0.00000 23 3PY -0.26946 -0.48128 -0.19419 -0.07697 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11507 25 4XX -0.01188 0.00449 -0.01137 -0.00233 0.00000 26 4YY 0.00374 0.01382 -0.00764 0.00224 0.00000 27 4ZZ -0.00768 -0.00712 0.00001 0.01160 0.00000 28 4XY -0.01598 0.01424 0.01621 0.00109 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00419 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01870 31 3 C 1S 0.05577 0.03695 0.09918 0.06452 0.00000 32 2S -0.03134 -0.04855 -0.11955 -0.06437 0.00000 33 2PX -0.16030 -0.01052 0.01861 -0.09347 0.00000 34 2PY -0.09576 0.03978 -0.07140 0.02809 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01093 36 3S -1.13984 -0.47378 -1.59340 -1.24434 0.00000 37 3PX -0.21743 0.21164 -0.03009 -0.44172 0.00000 38 3PY -0.26946 0.48128 -0.19419 0.07697 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11507 40 4XX 0.01188 0.00449 0.01137 -0.00233 0.00000 41 4YY -0.00374 0.01382 0.00764 0.00224 0.00000 42 4ZZ 0.00768 -0.00712 -0.00001 0.01160 0.00000 43 4XY 0.01598 0.01424 -0.01621 0.00109 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00419 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01870 46 4 C 1S -0.01017 -0.03118 -0.02034 -0.09172 0.00000 47 2S -0.00641 0.02177 0.01448 0.08992 0.00000 48 2PX -0.19218 -0.24147 0.17744 0.08158 0.00000 49 2PY -0.05665 0.05836 0.03227 -0.10683 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.29343 51 3S 0.28084 0.64734 0.32851 1.62585 0.00000 52 3PX -0.48841 -0.91042 0.71202 0.28960 0.00000 53 3PY -0.08457 0.36026 0.22953 -0.00761 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.97250 55 4XX 0.00116 0.01211 -0.00669 -0.00454 0.00000 56 4YY -0.00018 -0.00685 -0.01100 -0.01367 0.00000 57 4ZZ -0.00384 -0.01081 0.01153 -0.00318 0.00000 58 4XY -0.00924 -0.00775 0.00976 -0.00815 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00933 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00733 61 5 H 1S 0.03095 0.08296 -0.08716 0.00199 0.00000 62 2S 0.56062 1.05473 -0.95886 -0.95099 0.00000 63 6 H 1S -0.02430 -0.04143 0.04451 -0.02317 0.07192 64 2S -0.50023 -0.64946 0.40543 -0.51846 1.08592 65 7 H 1S -0.02430 -0.04143 0.04451 -0.02317 -0.07192 66 2S -0.50023 -0.64946 0.40543 -0.51846 -1.08592 67 8 H 1S 0.04720 -0.00173 0.00040 0.03947 -0.05509 68 2S 0.79020 0.02314 0.66626 0.66116 -0.08337 69 9 H 1S 0.04720 -0.00173 0.00040 0.03947 0.05509 70 2S 0.79020 0.02314 0.66626 0.66116 0.08337 71 10 H 1S -0.04720 -0.00173 -0.00040 0.03947 -0.05509 72 2S -0.79020 0.02314 -0.66626 0.66116 -0.08337 73 11 H 1S -0.04720 -0.00173 -0.00040 0.03947 0.05509 74 2S -0.79020 0.02314 -0.66626 0.66116 0.08337 75 12 H 1S -0.03095 0.08296 0.08716 0.00199 0.00000 76 2S -0.56062 1.05473 0.95886 -0.95099 0.00000 77 13 H 1S 0.02430 -0.04143 -0.04451 -0.02317 -0.07192 78 2S 0.50023 -0.64946 -0.40543 -0.51846 -1.08592 79 14 H 1S 0.02430 -0.04143 -0.04451 -0.02317 0.07192 80 2S 0.50023 -0.64946 -0.40543 -0.51846 1.08592 26 27 28 29 30 (BG)--V (AU)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- 0.19851 0.19886 0.24697 0.25699 0.26281 1 1 C 1S 0.00000 0.00000 0.05176 0.03446 -0.00719 2 2S 0.00000 0.00000 -0.05817 0.01072 0.03057 3 2PX 0.00000 0.00000 -0.12327 0.18190 0.01007 4 2PY 0.00000 0.00000 0.18672 0.16233 -0.20244 5 2PZ -0.03073 0.20304 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.77498 -1.04331 0.01154 7 3PX 0.00000 0.00000 -0.54665 0.29208 -0.45353 8 3PY 0.00000 0.00000 1.06684 1.19547 -0.65382 9 3PZ -0.38509 0.93486 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.01218 -0.01631 -0.00575 11 4YY 0.00000 0.00000 0.02841 0.01913 -0.01127 12 4ZZ 0.00000 0.00000 -0.00784 0.00060 0.01706 13 4XY 0.00000 0.00000 -0.01715 0.00903 -0.01643 14 4XZ 0.00324 -0.01437 0.00000 0.00000 0.00000 15 4YZ -0.02267 0.00264 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.08697 -0.03334 -0.02968 17 2S 0.00000 0.00000 0.06272 0.01470 0.00227 18 2PX 0.00000 0.00000 0.16434 0.04205 0.28417 19 2PY 0.00000 0.00000 0.21490 0.24487 -0.20780 20 2PZ 0.31057 -0.18019 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 1.82952 0.74838 0.75611 22 3PX 0.00000 0.00000 0.96891 0.32417 1.54972 23 3PY 0.00000 0.00000 0.51349 1.52047 -0.90447 24 3PZ 1.32877 -0.68526 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.00412 -0.00932 -0.03010 26 4YY 0.00000 0.00000 -0.01440 -0.01062 0.02006 27 4ZZ 0.00000 0.00000 0.00887 0.01202 0.00639 28 4XY 0.00000 0.00000 0.00785 -0.00803 0.00267 29 4XZ -0.00687 -0.02090 0.00000 0.00000 0.00000 30 4YZ 0.01189 0.01459 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.08697 -0.03334 0.02968 32 2S 0.00000 0.00000 -0.06272 0.01470 -0.00227 33 2PX 0.00000 0.00000 0.16434 -0.04205 0.28417 34 2PY 0.00000 0.00000 0.21490 -0.24487 -0.20780 35 2PZ -0.31057 -0.18019 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 -1.82952 0.74838 -0.75611 37 3PX 0.00000 0.00000 0.96891 -0.32417 1.54972 38 3PY 0.00000 0.00000 0.51349 -1.52047 -0.90447 39 3PZ -1.32877 -0.68526 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00412 -0.00932 0.03010 41 4YY 0.00000 0.00000 0.01440 -0.01062 -0.02006 42 4ZZ 0.00000 0.00000 -0.00887 0.01202 -0.00639 43 4XY 0.00000 0.00000 -0.00785 -0.00803 -0.00267 44 4XZ -0.00687 0.02090 0.00000 0.00000 0.00000 45 4YZ 0.01189 -0.01459 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.05176 0.03446 0.00719 47 2S 0.00000 0.00000 0.05817 0.01072 -0.03057 48 2PX 0.00000 0.00000 -0.12327 -0.18190 0.01007 49 2PY 0.00000 0.00000 0.18672 -0.16233 -0.20244 50 2PZ 0.03073 0.20304 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.77498 -1.04331 -0.01154 52 3PX 0.00000 0.00000 -0.54665 -0.29208 -0.45353 53 3PY 0.00000 0.00000 1.06684 -1.19547 -0.65382 54 3PZ 0.38509 0.93486 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.01218 -0.01631 0.00575 56 4YY 0.00000 0.00000 -0.02841 0.01913 0.01127 57 4ZZ 0.00000 0.00000 0.00784 0.00060 -0.01706 58 4XY 0.00000 0.00000 0.01715 0.00903 0.01643 59 4XZ 0.00324 0.01437 0.00000 0.00000 0.00000 60 4YZ -0.02267 -0.00264 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.01134 -0.05783 -0.03295 62 2S 0.00000 0.00000 0.62053 0.32231 -0.08527 63 6 H 1S 0.03499 -0.05874 0.04736 -0.02084 -0.02549 64 2S -0.16274 -0.90456 -0.13580 -0.40302 -0.41379 65 7 H 1S -0.03499 0.05874 0.04736 -0.02084 -0.02549 66 2S 0.16274 0.90456 -0.13580 -0.40302 -0.41379 67 8 H 1S -0.03027 -0.05132 -0.04197 0.03813 -0.01853 68 2S -1.16808 -0.71541 -0.19026 0.44821 -0.26374 69 9 H 1S 0.03027 0.05132 -0.04197 0.03813 -0.01853 70 2S 1.16808 0.71541 -0.19026 0.44821 -0.26374 71 10 H 1S -0.03027 0.05132 0.04197 0.03813 0.01853 72 2S -1.16808 0.71541 0.19026 0.44821 0.26374 73 11 H 1S 0.03027 -0.05132 0.04197 0.03813 0.01853 74 2S 1.16808 -0.71541 0.19026 0.44821 0.26374 75 12 H 1S 0.00000 0.00000 -0.01134 -0.05783 0.03295 76 2S 0.00000 0.00000 -0.62053 0.32231 0.08527 77 13 H 1S -0.03499 -0.05874 -0.04736 -0.02084 0.02549 78 2S 0.16274 -0.90456 0.13580 -0.40302 0.41379 79 14 H 1S 0.03499 0.05874 -0.04736 -0.02084 0.02549 80 2S -0.16274 0.90456 0.13580 -0.40302 0.41379 31 32 33 34 35 (BU)--V (AG)--V (AU)--V (AG)--V (BG)--V Eigenvalues -- 0.49741 0.50478 0.55521 0.55630 0.55684 1 1 C 1S 0.00565 -0.01080 0.00000 0.00086 0.00000 2 2S 0.12709 0.04196 0.00000 0.05036 0.00000 3 2PX 0.20691 0.33353 0.00000 0.09917 0.00000 4 2PY -0.46388 0.18532 0.00000 -0.04795 0.00000 5 2PZ 0.00000 0.00000 -0.27852 0.00000 -0.48682 6 3S -0.31034 -0.43087 0.00000 -0.28888 0.00000 7 3PX -0.32072 -0.55543 0.00000 -0.36619 0.00000 8 3PY 0.84661 -0.44317 0.00000 0.04283 0.00000 9 3PZ 0.00000 0.00000 0.51789 0.00000 0.94922 10 4XX -0.03505 -0.01504 0.00000 0.00605 0.00000 11 4YY 0.04737 -0.06812 0.00000 -0.01147 0.00000 12 4ZZ 0.01506 0.06390 0.00000 0.01145 0.00000 13 4XY 0.03785 0.03495 0.00000 -0.02558 0.00000 14 4XZ 0.00000 0.00000 -0.04026 0.00000 -0.06458 15 4YZ 0.00000 0.00000 -0.04886 0.00000 -0.04116 16 2 C 1S 0.01287 -0.00054 0.00000 -0.00835 0.00000 17 2S -0.11767 -0.00045 0.00000 -0.06860 0.00000 18 2PX -0.11646 0.03028 0.00000 -0.60804 0.00000 19 2PY 0.27882 -0.43515 0.00000 -0.08526 0.00000 20 2PZ 0.00000 0.00000 -0.23591 0.00000 -0.13936 21 3S 0.88491 -0.15561 0.00000 -0.31650 0.00000 22 3PX 0.26481 0.18756 0.00000 1.13786 0.00000 23 3PY -0.15148 0.70047 0.00000 0.35611 0.00000 24 3PZ 0.00000 0.00000 0.37759 0.00000 0.05021 25 4XX -0.00613 0.02601 0.00000 -0.08873 0.00000 26 4YY 0.08467 -0.04458 0.00000 -0.01129 0.00000 27 4ZZ -0.05334 0.01474 0.00000 0.05990 0.00000 28 4XY -0.04065 -0.01930 0.00000 0.04957 0.00000 29 4XZ 0.00000 0.00000 0.07277 0.00000 0.01537 30 4YZ 0.00000 0.00000 0.03791 0.00000 0.04689 31 3 C 1S -0.01287 -0.00054 0.00000 -0.00835 0.00000 32 2S 0.11767 -0.00045 0.00000 -0.06860 0.00000 33 2PX -0.11646 -0.03028 0.00000 0.60804 0.00000 34 2PY 0.27882 0.43515 0.00000 0.08526 0.00000 35 2PZ 0.00000 0.00000 -0.23591 0.00000 0.13936 36 3S -0.88491 -0.15561 0.00000 -0.31650 0.00000 37 3PX 0.26481 -0.18756 0.00000 -1.13786 0.00000 38 3PY -0.15148 -0.70047 0.00000 -0.35611 0.00000 39 3PZ 0.00000 0.00000 0.37759 0.00000 -0.05021 40 4XX 0.00613 0.02601 0.00000 -0.08873 0.00000 41 4YY -0.08467 -0.04458 0.00000 -0.01129 0.00000 42 4ZZ 0.05334 0.01474 0.00000 0.05990 0.00000 43 4XY 0.04065 -0.01930 0.00000 0.04957 0.00000 44 4XZ 0.00000 0.00000 -0.07277 0.00000 0.01537 45 4YZ 0.00000 0.00000 -0.03791 0.00000 0.04689 46 4 C 1S -0.00565 -0.01080 0.00000 0.00086 0.00000 47 2S -0.12709 0.04196 0.00000 0.05036 0.00000 48 2PX 0.20691 -0.33353 0.00000 -0.09917 0.00000 49 2PY -0.46388 -0.18532 0.00000 0.04795 0.00000 50 2PZ 0.00000 0.00000 -0.27852 0.00000 0.48682 51 3S 0.31034 -0.43087 0.00000 -0.28888 0.00000 52 3PX -0.32072 0.55543 0.00000 0.36619 0.00000 53 3PY 0.84661 0.44317 0.00000 -0.04283 0.00000 54 3PZ 0.00000 0.00000 0.51789 0.00000 -0.94922 55 4XX 0.03505 -0.01504 0.00000 0.00605 0.00000 56 4YY -0.04737 -0.06812 0.00000 -0.01147 0.00000 57 4ZZ -0.01506 0.06390 0.00000 0.01145 0.00000 58 4XY -0.03785 0.03495 0.00000 -0.02558 0.00000 59 4XZ 0.00000 0.00000 0.04026 0.00000 -0.06458 60 4YZ 0.00000 0.00000 0.04886 0.00000 -0.04116 61 5 H 1S 0.23484 -0.15276 0.00000 0.13037 0.00000 62 2S -0.07473 0.07998 0.00000 -0.10984 0.00000 63 6 H 1S -0.01649 0.19916 -0.24866 -0.02464 0.29496 64 2S 0.02307 0.07203 -0.03746 0.10569 0.09839 65 7 H 1S -0.01649 0.19916 0.24866 -0.02464 -0.29496 66 2S 0.02307 0.07203 0.03746 0.10569 -0.09839 67 8 H 1S 0.13991 0.02620 0.32878 0.17057 -0.13865 68 2S -0.04893 0.08036 -0.02970 0.11718 0.10623 69 9 H 1S 0.13991 0.02620 -0.32878 0.17057 0.13865 70 2S -0.04893 0.08036 0.02970 0.11718 -0.10623 71 10 H 1S -0.13991 0.02620 -0.32878 0.17057 -0.13865 72 2S 0.04893 0.08036 0.02970 0.11718 0.10623 73 11 H 1S -0.13991 0.02620 0.32878 0.17057 0.13865 74 2S 0.04893 0.08036 -0.02970 0.11718 -0.10623 75 12 H 1S -0.23484 -0.15276 0.00000 0.13037 0.00000 76 2S 0.07473 0.07998 0.00000 -0.10984 0.00000 77 13 H 1S 0.01649 0.19916 -0.24866 -0.02464 -0.29496 78 2S -0.02307 0.07203 -0.03746 0.10569 -0.09839 79 14 H 1S 0.01649 0.19916 0.24866 -0.02464 0.29496 80 2S -0.02307 0.07203 0.03746 0.10569 0.09839 36 37 38 39 40 (BU)--V (AG)--V (AU)--V (BU)--V (BU)--V Eigenvalues -- 0.62254 0.65391 0.65402 0.69734 0.76369 1 1 C 1S -0.01531 -0.03784 0.00000 -0.00534 -0.03515 2 2S 0.13887 0.22179 0.00000 0.01144 0.03135 3 2PX -0.41981 0.04170 0.00000 0.06012 0.31212 4 2PY -0.45443 -0.68755 0.00000 -0.08565 -0.13791 5 2PZ 0.00000 0.00000 -0.52411 0.00000 0.00000 6 3S -0.13795 -0.25132 0.00000 -0.08203 -0.38231 7 3PX 1.04157 -0.09304 0.00000 -0.33202 -0.85517 8 3PY 0.73886 1.15997 0.00000 0.06045 1.03682 9 3PZ 0.00000 0.00000 1.23793 0.00000 0.00000 10 4XX 0.06966 -0.00894 0.00000 0.01103 -0.00938 11 4YY -0.00416 -0.02506 0.00000 -0.03508 -0.05597 12 4ZZ -0.05090 0.02795 0.00000 0.00659 0.02183 13 4XY -0.02877 0.00788 0.00000 -0.00757 -0.01938 14 4XZ 0.00000 0.00000 -0.06727 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00581 0.00000 0.00000 16 2 C 1S 0.03841 0.03358 0.00000 0.03990 -0.00608 17 2S -0.05196 -0.17525 0.00000 -0.35517 -0.11143 18 2PX 0.11329 0.08919 0.00000 -0.73954 0.00136 19 2PY -0.15593 -0.37430 0.00000 0.03752 -0.65451 20 2PZ 0.00000 0.00000 0.40995 0.00000 0.00000 21 3S -0.41306 0.60518 0.00000 1.21159 0.52889 22 3PX -0.83803 0.04095 0.00000 1.91471 0.10884 23 3PY 0.45632 0.63797 0.00000 -0.19582 1.37467 24 3PZ 0.00000 0.00000 -0.87669 0.00000 0.00000 25 4XX -0.01756 -0.01859 0.00000 0.04961 -0.04797 26 4YY 0.05774 0.07060 0.00000 -0.03041 0.03504 27 4ZZ -0.01802 -0.03616 0.00000 -0.00580 0.00886 28 4XY 0.02208 0.01750 0.00000 -0.04500 -0.01549 29 4XZ 0.00000 0.00000 -0.06674 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01006 0.00000 0.00000 31 3 C 1S -0.03841 0.03358 0.00000 -0.03990 0.00608 32 2S 0.05196 -0.17525 0.00000 0.35517 0.11143 33 2PX 0.11329 -0.08919 0.00000 -0.73954 0.00136 34 2PY -0.15593 0.37430 0.00000 0.03752 -0.65451 35 2PZ 0.00000 0.00000 0.40995 0.00000 0.00000 36 3S 0.41306 0.60518 0.00000 -1.21159 -0.52889 37 3PX -0.83803 -0.04095 0.00000 1.91471 0.10884 38 3PY 0.45632 -0.63797 0.00000 -0.19582 1.37467 39 3PZ 0.00000 0.00000 -0.87669 0.00000 0.00000 40 4XX 0.01756 -0.01859 0.00000 -0.04961 0.04797 41 4YY -0.05774 0.07060 0.00000 0.03041 -0.03504 42 4ZZ 0.01802 -0.03616 0.00000 0.00580 -0.00886 43 4XY -0.02208 0.01750 0.00000 0.04500 0.01549 44 4XZ 0.00000 0.00000 0.06674 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01006 0.00000 0.00000 46 4 C 1S 0.01531 -0.03784 0.00000 0.00534 0.03515 47 2S -0.13887 0.22179 0.00000 -0.01144 -0.03135 48 2PX -0.41981 -0.04170 0.00000 0.06012 0.31212 49 2PY -0.45443 0.68755 0.00000 -0.08565 -0.13791 50 2PZ 0.00000 0.00000 -0.52411 0.00000 0.00000 51 3S 0.13795 -0.25132 0.00000 0.08203 0.38231 52 3PX 1.04157 0.09304 0.00000 -0.33202 -0.85517 53 3PY 0.73886 -1.15997 0.00000 0.06045 1.03682 54 3PZ 0.00000 0.00000 1.23793 0.00000 0.00000 55 4XX -0.06966 -0.00894 0.00000 -0.01103 0.00938 56 4YY 0.00416 -0.02506 0.00000 0.03508 0.05597 57 4ZZ 0.05090 0.02795 0.00000 -0.00659 -0.02183 58 4XY 0.02877 0.00788 0.00000 0.00757 0.01938 59 4XZ 0.00000 0.00000 0.06727 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00581 0.00000 0.00000 61 5 H 1S -0.21539 -0.17323 0.00000 -0.12724 0.25245 62 2S -0.08435 -0.15024 0.00000 0.11101 0.64259 63 6 H 1S 0.18524 -0.05743 -0.12919 0.02575 0.19451 64 2S 0.20975 -0.18025 -0.29436 -0.05651 0.00000 65 7 H 1S 0.18524 -0.05743 0.12919 0.02575 0.19451 66 2S 0.20975 -0.18025 0.29436 -0.05651 0.00000 67 8 H 1S -0.06004 0.06348 -0.16784 -0.19239 0.02972 68 2S -0.03040 0.14098 -0.11624 -0.32765 -0.19301 69 9 H 1S -0.06004 0.06348 0.16784 -0.19239 0.02972 70 2S -0.03040 0.14098 0.11624 -0.32765 -0.19301 71 10 H 1S 0.06004 0.06348 0.16784 0.19239 -0.02972 72 2S 0.03040 0.14098 0.11624 0.32765 0.19301 73 11 H 1S 0.06004 0.06348 -0.16784 0.19239 -0.02972 74 2S 0.03040 0.14098 -0.11624 0.32765 0.19301 75 12 H 1S 0.21539 -0.17323 0.00000 0.12724 -0.25245 76 2S 0.08435 -0.15024 0.00000 -0.11101 -0.64259 77 13 H 1S -0.18524 -0.05743 -0.12919 -0.02575 -0.19451 78 2S -0.20975 -0.18025 -0.29436 0.05651 0.00000 79 14 H 1S -0.18524 -0.05743 0.12919 -0.02575 -0.19451 80 2S -0.20975 -0.18025 0.29436 0.05651 0.00000 41 42 43 44 45 (BG)--V (AG)--V (AU)--V (AG)--V (BU)--V Eigenvalues -- 0.79334 0.85954 0.86085 0.89345 0.90578 1 1 C 1S 0.00000 -0.01074 0.00000 0.04084 0.00610 2 2S 0.00000 0.11899 0.00000 -0.07851 0.08209 3 2PX 0.00000 -0.61925 0.00000 -0.33610 0.58134 4 2PY 0.00000 0.12470 0.00000 -0.11890 0.02708 5 2PZ 0.38018 0.00000 -0.44391 0.00000 0.00000 6 3S 0.00000 -1.04306 0.00000 -0.74689 -0.16050 7 3PX 0.00000 1.48979 0.00000 0.94910 -0.75952 8 3PY 0.00000 0.38632 0.00000 0.28957 -0.10416 9 3PZ -1.19971 0.00000 0.60231 0.00000 0.00000 10 4XX 0.00000 0.00830 0.00000 0.06555 0.10364 11 4YY 0.00000 -0.03523 0.00000 -0.08729 0.01708 12 4ZZ 0.00000 0.01124 0.00000 0.01523 -0.10189 13 4XY 0.00000 0.08656 0.00000 0.01185 -0.07762 14 4XZ -0.00128 0.00000 0.05741 0.00000 0.00000 15 4YZ -0.05172 0.00000 0.06985 0.00000 0.00000 16 2 C 1S 0.00000 -0.01803 0.00000 0.01613 0.01020 17 2S 0.00000 0.00650 0.00000 -0.18763 -0.08490 18 2PX 0.00000 -0.22863 0.00000 0.26893 0.11183 19 2PY 0.00000 -0.39489 0.00000 -0.04555 0.16227 20 2PZ -0.76085 0.00000 -0.58470 0.00000 0.00000 21 3S 0.00000 0.34148 0.00000 0.80768 -0.05921 22 3PX 0.00000 0.16601 0.00000 -0.27486 -0.49241 23 3PY 0.00000 1.50944 0.00000 0.94253 -0.12098 24 3PZ 2.20644 0.00000 0.92585 0.00000 0.00000 25 4XX 0.00000 0.01229 0.00000 -0.02090 0.01513 26 4YY 0.00000 0.00401 0.00000 -0.06310 0.00735 27 4ZZ 0.00000 -0.01074 0.00000 0.07476 -0.02975 28 4XY 0.00000 -0.07136 0.00000 -0.01980 0.05477 29 4XZ -0.00320 0.00000 -0.06994 0.00000 0.00000 30 4YZ 0.02669 0.00000 -0.06311 0.00000 0.00000 31 3 C 1S 0.00000 -0.01803 0.00000 0.01613 -0.01020 32 2S 0.00000 0.00650 0.00000 -0.18763 0.08490 33 2PX 0.00000 0.22863 0.00000 -0.26893 0.11183 34 2PY 0.00000 0.39489 0.00000 0.04555 0.16227 35 2PZ 0.76085 0.00000 -0.58470 0.00000 0.00000 36 3S 0.00000 0.34148 0.00000 0.80768 0.05921 37 3PX 0.00000 -0.16601 0.00000 0.27486 -0.49241 38 3PY 0.00000 -1.50944 0.00000 -0.94253 -0.12098 39 3PZ -2.20644 0.00000 0.92585 0.00000 0.00000 40 4XX 0.00000 0.01229 0.00000 -0.02090 -0.01513 41 4YY 0.00000 0.00401 0.00000 -0.06310 -0.00735 42 4ZZ 0.00000 -0.01074 0.00000 0.07476 0.02975 43 4XY 0.00000 -0.07136 0.00000 -0.01980 -0.05477 44 4XZ -0.00320 0.00000 0.06994 0.00000 0.00000 45 4YZ 0.02669 0.00000 0.06311 0.00000 0.00000 46 4 C 1S 0.00000 -0.01074 0.00000 0.04084 -0.00610 47 2S 0.00000 0.11899 0.00000 -0.07851 -0.08209 48 2PX 0.00000 0.61925 0.00000 0.33610 0.58134 49 2PY 0.00000 -0.12470 0.00000 0.11890 0.02708 50 2PZ -0.38018 0.00000 -0.44391 0.00000 0.00000 51 3S 0.00000 -1.04306 0.00000 -0.74689 0.16050 52 3PX 0.00000 -1.48979 0.00000 -0.94910 -0.75952 53 3PY 0.00000 -0.38632 0.00000 -0.28957 -0.10416 54 3PZ 1.19971 0.00000 0.60231 0.00000 0.00000 55 4XX 0.00000 0.00830 0.00000 0.06555 -0.10364 56 4YY 0.00000 -0.03523 0.00000 -0.08729 -0.01708 57 4ZZ 0.00000 0.01124 0.00000 0.01523 0.10189 58 4XY 0.00000 0.08656 0.00000 0.01185 0.07762 59 4XZ -0.00128 0.00000 -0.05741 0.00000 0.00000 60 4YZ -0.05172 0.00000 -0.06985 0.00000 0.00000 61 5 H 1S 0.00000 -0.24583 0.00000 0.37961 -0.58514 62 2S 0.00000 1.14007 0.00000 0.34262 1.03113 63 6 H 1S 0.13040 -0.00162 0.26750 0.30893 0.26065 64 2S -0.60538 -0.47758 -0.62933 -0.35295 -0.60899 65 7 H 1S -0.13040 -0.00162 -0.26750 0.30893 0.26065 66 2S 0.60538 -0.47758 0.62933 -0.35295 -0.60899 67 8 H 1S 0.07431 -0.22190 -0.27042 0.37497 -0.00281 68 2S -0.87030 0.41827 0.86813 -0.22841 0.23235 69 9 H 1S -0.07431 -0.22190 0.27042 0.37497 -0.00281 70 2S 0.87030 0.41827 -0.86813 -0.22841 0.23235 71 10 H 1S 0.07431 -0.22190 0.27042 0.37497 0.00281 72 2S -0.87030 0.41827 -0.86813 -0.22841 -0.23235 73 11 H 1S -0.07431 -0.22190 -0.27042 0.37497 0.00281 74 2S 0.87030 0.41827 0.86813 -0.22841 -0.23235 75 12 H 1S 0.00000 -0.24583 0.00000 0.37961 0.58514 76 2S 0.00000 1.14007 0.00000 0.34262 -1.03113 77 13 H 1S -0.13040 -0.00162 0.26750 0.30893 -0.26065 78 2S 0.60538 -0.47758 -0.62933 -0.35295 0.60899 79 14 H 1S 0.13040 -0.00162 -0.26750 0.30893 -0.26065 80 2S -0.60538 -0.47758 0.62933 -0.35295 0.60899 46 47 48 49 50 (BG)--V (AU)--V (AG)--V (BU)--V (BU)--V Eigenvalues -- 0.91410 0.92350 0.92648 0.95345 0.96642 1 1 C 1S 0.00000 0.00000 -0.00631 -0.02518 0.01920 2 2S 0.00000 0.00000 0.05079 0.44831 -0.79481 3 2PX 0.00000 0.00000 0.22205 0.00455 0.10741 4 2PY 0.00000 0.00000 0.05400 0.08431 -0.36058 5 2PZ -0.52681 0.35047 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.84942 -0.97430 1.54903 7 3PX 0.00000 0.00000 0.23278 -0.03545 -0.27453 8 3PY 0.00000 0.00000 0.35896 -0.03950 0.75427 9 3PZ 0.84901 -0.51308 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.15361 -0.02220 -0.01761 11 4YY 0.00000 0.00000 -0.05071 0.00517 -0.12358 12 4ZZ 0.00000 0.00000 -0.12429 0.05115 0.02313 13 4XY 0.00000 0.00000 -0.03683 0.00520 -0.00255 14 4XZ 0.08725 -0.11517 0.00000 0.00000 0.00000 15 4YZ 0.08827 -0.05748 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.01509 0.02628 0.00260 17 2S 0.00000 0.00000 -0.05727 -0.80172 -0.30079 18 2PX 0.00000 0.00000 0.05446 0.30887 0.20790 19 2PY 0.00000 0.00000 -0.36377 0.18686 -0.05907 20 2PZ -0.37109 -0.34573 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.74195 2.01912 0.71062 22 3PX 0.00000 0.00000 -0.24882 -0.34292 -0.46215 23 3PY 0.00000 0.00000 1.23207 -0.26309 0.32049 24 3PZ 0.76890 0.57758 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.05414 -0.02070 0.00304 26 4YY 0.00000 0.00000 -0.03001 -0.07213 -0.07835 27 4ZZ 0.00000 0.00000 -0.03099 0.01801 0.02938 28 4XY 0.00000 0.00000 -0.01175 0.02936 0.02748 29 4XZ -0.04519 -0.13289 0.00000 0.00000 0.00000 30 4YZ -0.08124 0.00946 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.01509 -0.02628 -0.00260 32 2S 0.00000 0.00000 -0.05727 0.80172 0.30079 33 2PX 0.00000 0.00000 -0.05446 0.30887 0.20790 34 2PY 0.00000 0.00000 0.36377 0.18686 -0.05907 35 2PZ 0.37109 -0.34573 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.74195 -2.01912 -0.71062 37 3PX 0.00000 0.00000 0.24882 -0.34292 -0.46215 38 3PY 0.00000 0.00000 -1.23207 -0.26309 0.32049 39 3PZ -0.76890 0.57758 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.05414 0.02070 -0.00304 41 4YY 0.00000 0.00000 -0.03001 0.07213 0.07835 42 4ZZ 0.00000 0.00000 -0.03099 -0.01801 -0.02938 43 4XY 0.00000 0.00000 -0.01175 -0.02936 -0.02748 44 4XZ -0.04519 0.13289 0.00000 0.00000 0.00000 45 4YZ -0.08124 -0.00946 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00631 0.02518 -0.01920 47 2S 0.00000 0.00000 0.05079 -0.44831 0.79481 48 2PX 0.00000 0.00000 -0.22205 0.00455 0.10741 49 2PY 0.00000 0.00000 -0.05400 0.08431 -0.36058 50 2PZ 0.52681 0.35047 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 -0.84942 0.97430 -1.54903 52 3PX 0.00000 0.00000 -0.23278 -0.03545 -0.27453 53 3PY 0.00000 0.00000 -0.35896 -0.03950 0.75427 54 3PZ -0.84901 -0.51308 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.15361 0.02220 0.01761 56 4YY 0.00000 0.00000 -0.05071 -0.00517 0.12358 57 4ZZ 0.00000 0.00000 -0.12429 -0.05115 -0.02313 58 4XY 0.00000 0.00000 -0.03683 -0.00520 0.00255 59 4XZ 0.08725 0.11517 0.00000 0.00000 0.00000 60 4YZ 0.08827 0.05748 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.57648 0.30280 -0.25580 62 2S 0.00000 0.00000 -0.52496 -0.43397 0.84857 63 6 H 1S -0.38791 -0.43274 -0.33096 0.11175 -0.36736 64 2S 0.95770 0.74849 0.30374 -0.23480 0.70145 65 7 H 1S 0.38791 0.43274 -0.33096 0.11175 -0.36736 66 2S -0.95770 -0.74849 0.30374 -0.23480 0.70145 67 8 H 1S 0.25714 -0.33294 -0.11732 -0.41666 -0.19593 68 2S -0.74599 0.73134 0.10122 0.91486 0.44816 69 9 H 1S -0.25714 0.33294 -0.11732 -0.41666 -0.19593 70 2S 0.74599 -0.73134 0.10122 0.91486 0.44816 71 10 H 1S 0.25714 0.33294 -0.11732 0.41666 0.19593 72 2S -0.74599 -0.73134 0.10122 -0.91486 -0.44816 73 11 H 1S -0.25714 -0.33294 -0.11732 0.41666 0.19593 74 2S 0.74599 0.73134 0.10122 -0.91486 -0.44816 75 12 H 1S 0.00000 0.00000 0.57648 -0.30280 0.25580 76 2S 0.00000 0.00000 -0.52496 0.43397 -0.84857 77 13 H 1S 0.38791 -0.43274 -0.33096 -0.11175 0.36736 78 2S -0.95770 0.74849 0.30374 0.23480 -0.70145 79 14 H 1S -0.38791 0.43274 -0.33096 -0.11175 0.36736 80 2S 0.95770 -0.74849 0.30374 0.23480 -0.70145 51 52 53 54 55 (AG)--V (AG)--V (BG)--V (BU)--V (AU)--V Eigenvalues -- 0.98930 1.01802 1.02420 1.36304 1.43470 1 1 C 1S -0.03240 -0.02939 0.00000 -0.08763 0.00000 2 2S 0.51163 -1.11543 0.00000 -1.32211 0.00000 3 2PX -0.08080 0.02868 0.00000 -0.13113 0.00000 4 2PY 0.30862 -0.05026 0.00000 0.19027 0.00000 5 2PZ 0.00000 0.00000 -0.08856 0.00000 -0.07158 6 3S -1.47096 2.38544 0.00000 3.71178 0.00000 7 3PX 0.18410 -0.14336 0.00000 0.52339 0.00000 8 3PY -0.29177 0.49376 0.00000 -0.70563 0.00000 9 3PZ 0.00000 0.00000 -0.66449 0.00000 -0.17480 10 4XX 0.01580 -0.04398 0.00000 -0.03019 0.00000 11 4YY 0.01605 -0.11452 0.00000 -0.05919 0.00000 12 4ZZ 0.00660 -0.03057 0.00000 -0.07436 0.00000 13 4XY -0.01780 -0.00925 0.00000 0.03333 0.00000 14 4XZ 0.00000 0.00000 0.15532 0.00000 0.19721 15 4YZ 0.00000 0.00000 -0.08864 0.00000 -0.35859 16 2 C 1S 0.00321 -0.03428 0.00000 -0.03817 0.00000 17 2S -0.69632 -0.90169 0.00000 -0.65233 0.00000 18 2PX 0.21075 -0.03377 0.00000 -0.02885 0.00000 19 2PY 0.02313 -0.02154 0.00000 0.15285 0.00000 20 2PZ 0.00000 0.00000 -0.04005 0.00000 0.00647 21 3S 1.57561 1.51667 0.00000 1.33339 0.00000 22 3PX -0.41114 -0.21638 0.00000 0.59587 0.00000 23 3PY 0.12613 -0.12364 0.00000 -1.65085 0.00000 24 3PZ 0.00000 0.00000 1.19833 0.00000 0.09634 25 4XX -0.08496 -0.07650 0.00000 -0.00810 0.00000 26 4YY -0.05708 -0.08862 0.00000 -0.05623 0.00000 27 4ZZ 0.04758 -0.00818 0.00000 -0.02890 0.00000 28 4XY 0.02925 0.01047 0.00000 -0.00970 0.00000 29 4XZ 0.00000 0.00000 0.11237 0.00000 -0.28323 30 4YZ 0.00000 0.00000 0.15890 0.00000 0.41089 31 3 C 1S 0.00321 -0.03428 0.00000 0.03817 0.00000 32 2S -0.69632 -0.90169 0.00000 0.65233 0.00000 33 2PX -0.21075 0.03377 0.00000 -0.02885 0.00000 34 2PY -0.02313 0.02154 0.00000 0.15285 0.00000 35 2PZ 0.00000 0.00000 0.04005 0.00000 0.00647 36 3S 1.57561 1.51667 0.00000 -1.33339 0.00000 37 3PX 0.41114 0.21638 0.00000 0.59587 0.00000 38 3PY -0.12613 0.12364 0.00000 -1.65085 0.00000 39 3PZ 0.00000 0.00000 -1.19833 0.00000 0.09634 40 4XX -0.08496 -0.07650 0.00000 0.00810 0.00000 41 4YY -0.05708 -0.08862 0.00000 0.05623 0.00000 42 4ZZ 0.04758 -0.00818 0.00000 0.02890 0.00000 43 4XY 0.02925 0.01047 0.00000 0.00970 0.00000 44 4XZ 0.00000 0.00000 0.11237 0.00000 0.28323 45 4YZ 0.00000 0.00000 0.15890 0.00000 -0.41089 46 4 C 1S -0.03240 -0.02939 0.00000 0.08763 0.00000 47 2S 0.51163 -1.11543 0.00000 1.32211 0.00000 48 2PX 0.08080 -0.02868 0.00000 -0.13113 0.00000 49 2PY -0.30862 0.05026 0.00000 0.19027 0.00000 50 2PZ 0.00000 0.00000 0.08856 0.00000 -0.07158 51 3S -1.47096 2.38544 0.00000 -3.71178 0.00000 52 3PX -0.18410 0.14336 0.00000 0.52339 0.00000 53 3PY 0.29177 -0.49376 0.00000 -0.70563 0.00000 54 3PZ 0.00000 0.00000 0.66449 0.00000 -0.17480 55 4XX 0.01580 -0.04398 0.00000 0.03019 0.00000 56 4YY 0.01605 -0.11452 0.00000 0.05919 0.00000 57 4ZZ 0.00660 -0.03057 0.00000 0.07436 0.00000 58 4XY -0.01780 -0.00925 0.00000 -0.03333 0.00000 59 4XZ 0.00000 0.00000 0.15532 0.00000 -0.19721 60 4YZ 0.00000 0.00000 -0.08864 0.00000 0.35859 61 5 H 1S -0.33634 -0.07797 0.00000 0.23441 0.00000 62 2S 0.61182 -0.73839 0.00000 0.08883 0.00000 63 6 H 1S -0.33450 -0.01904 -0.31517 0.37091 0.12012 64 2S 0.54814 -0.62843 -0.00329 0.50132 0.02104 65 7 H 1S -0.33450 -0.01904 0.31517 0.37091 -0.12012 66 2S 0.54814 -0.62843 0.00329 0.50132 -0.02104 67 8 H 1S 0.29630 -0.10650 -0.49760 0.18483 0.03302 68 2S -0.74604 -0.44282 0.09169 0.34570 0.01731 69 9 H 1S 0.29630 -0.10650 0.49760 0.18483 -0.03302 70 2S -0.74604 -0.44282 -0.09169 0.34570 -0.01731 71 10 H 1S 0.29630 -0.10650 -0.49760 -0.18483 -0.03302 72 2S -0.74604 -0.44282 0.09169 -0.34570 -0.01731 73 11 H 1S 0.29630 -0.10650 0.49760 -0.18483 0.03302 74 2S -0.74604 -0.44282 -0.09169 -0.34570 0.01731 75 12 H 1S -0.33634 -0.07797 0.00000 -0.23441 0.00000 76 2S 0.61182 -0.73839 0.00000 -0.08883 0.00000 77 13 H 1S -0.33450 -0.01904 0.31517 -0.37091 0.12012 78 2S 0.54814 -0.62843 0.00329 -0.50132 0.02104 79 14 H 1S -0.33450 -0.01904 -0.31517 -0.37091 -0.12012 80 2S 0.54814 -0.62843 -0.00329 -0.50132 -0.02104 56 57 58 59 60 (AG)--V (BU)--V (AG)--V (BU)--V (BG)--V Eigenvalues -- 1.44626 1.46677 1.62456 1.66950 1.84378 1 1 C 1S -0.08791 0.00498 0.01218 0.07818 0.00000 2 2S -1.08076 0.15624 0.00470 0.68480 0.00000 3 2PX -0.06033 -0.07316 -0.15620 -0.07734 0.00000 4 2PY 0.03188 -0.02407 0.08713 0.12460 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.08237 6 3S 3.67247 -0.55811 -0.69174 -3.49133 0.00000 7 3PX 0.15341 -0.06081 0.41024 0.22430 0.00000 8 3PY -0.80097 0.18991 0.21365 1.13459 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.66757 10 4XX -0.05730 -0.11915 -0.22482 -0.02713 0.00000 11 4YY -0.02415 -0.04017 0.01494 -0.01300 0.00000 12 4ZZ -0.04166 0.17049 0.21324 0.08749 0.00000 13 4XY -0.00513 -0.30236 -0.49672 0.02467 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.28669 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.53124 16 2 C 1S 0.08294 -0.03313 -0.01716 -0.14243 0.00000 17 2S 1.18734 -0.35363 0.02991 -1.60634 0.00000 18 2PX 0.10882 -0.07922 0.08023 0.02387 0.00000 19 2PY -0.15122 -0.04362 -0.17195 -0.15300 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09995 21 3S -3.45905 1.45388 0.50602 6.53253 0.00000 22 3PX 0.30453 0.18334 -0.21278 1.04202 0.00000 23 3PY -0.61742 -0.04923 0.83690 0.70959 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 1.66885 25 4XX 0.07472 0.29084 0.04566 -0.14749 0.00000 26 4YY -0.00086 -0.09081 0.05533 0.02094 0.00000 27 4ZZ 0.05821 -0.23097 -0.10190 0.02697 0.00000 28 4XY -0.02877 0.41440 0.35216 -0.20869 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.12405 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.30188 31 3 C 1S 0.08294 0.03313 -0.01716 0.14243 0.00000 32 2S 1.18734 0.35363 0.02991 1.60634 0.00000 33 2PX -0.10882 -0.07922 -0.08023 0.02387 0.00000 34 2PY 0.15122 -0.04362 0.17195 -0.15300 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.09995 36 3S -3.45905 -1.45388 0.50602 -6.53253 0.00000 37 3PX -0.30453 0.18334 0.21278 1.04202 0.00000 38 3PY 0.61742 -0.04923 -0.83690 0.70959 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -1.66885 40 4XX 0.07472 -0.29084 0.04566 0.14749 0.00000 41 4YY -0.00086 0.09081 0.05533 -0.02094 0.00000 42 4ZZ 0.05821 0.23097 -0.10190 -0.02697 0.00000 43 4XY -0.02877 -0.41440 0.35216 0.20869 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.12405 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.30188 46 4 C 1S -0.08791 -0.00498 0.01218 -0.07818 0.00000 47 2S -1.08076 -0.15624 0.00470 -0.68480 0.00000 48 2PX 0.06033 -0.07316 0.15620 -0.07734 0.00000 49 2PY -0.03188 -0.02407 -0.08713 0.12460 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08237 51 3S 3.67247 0.55811 -0.69174 3.49133 0.00000 52 3PX -0.15341 -0.06081 -0.41024 0.22430 0.00000 53 3PY 0.80097 0.18991 -0.21365 1.13459 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.66757 55 4XX -0.05730 0.11915 -0.22482 0.02713 0.00000 56 4YY -0.02415 0.04017 0.01494 0.01300 0.00000 57 4ZZ -0.04166 -0.17049 0.21324 -0.08749 0.00000 58 4XY -0.00513 0.30236 -0.49672 -0.02467 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.28669 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.53124 61 5 H 1S -0.29346 0.08094 0.00064 -0.32901 0.00000 62 2S -0.23018 -0.06544 0.22149 -0.38737 0.00000 63 6 H 1S -0.30729 -0.06517 0.05738 -0.22230 -0.02955 64 2S -0.41617 -0.03950 -0.07207 -0.07497 -0.20523 65 7 H 1S -0.30729 -0.06517 0.05738 -0.22230 0.02955 66 2S -0.41617 -0.03950 -0.07207 -0.07497 0.20523 67 8 H 1S 0.34097 0.20457 -0.07980 0.45448 -0.35385 68 2S 0.42778 0.11561 0.06462 0.31658 -0.43724 69 9 H 1S 0.34097 0.20457 -0.07980 0.45448 0.35385 70 2S 0.42778 0.11561 0.06462 0.31658 0.43724 71 10 H 1S 0.34097 -0.20457 -0.07980 -0.45448 -0.35385 72 2S 0.42778 -0.11561 0.06462 -0.31658 -0.43724 73 11 H 1S 0.34097 -0.20457 -0.07980 -0.45448 0.35385 74 2S 0.42778 -0.11561 0.06462 -0.31658 0.43724 75 12 H 1S -0.29346 -0.08094 0.00064 0.32901 0.00000 76 2S -0.23018 0.06544 0.22149 0.38737 0.00000 77 13 H 1S -0.30729 0.06517 0.05738 0.22230 0.02955 78 2S -0.41617 0.03950 -0.07207 0.07497 0.20523 79 14 H 1S -0.30729 0.06517 0.05738 0.22230 -0.02955 80 2S -0.41617 0.03950 -0.07207 0.07497 -0.20523 61 62 63 64 65 (BU)--V (AG)--V (AU)--V (AG)--V (BU)--V Eigenvalues -- 1.88123 1.90259 1.96131 1.96215 2.01275 1 1 C 1S -0.00267 0.01565 0.00000 -0.00519 0.02131 2 2S 0.35125 -0.22510 0.00000 0.07734 -0.08169 3 2PX 0.00356 -0.01771 0.00000 0.03690 -0.01479 4 2PY -0.10452 0.17947 0.00000 -0.08070 0.11882 5 2PZ 0.00000 0.00000 0.02278 0.00000 0.00000 6 3S -0.81130 -0.09848 0.00000 0.18911 -0.45357 7 3PX -0.28468 0.03226 0.00000 0.20789 -0.42116 8 3PY 0.36476 -0.20148 0.00000 -0.00055 -0.04275 9 3PZ 0.00000 0.00000 -0.53844 0.00000 0.00000 10 4XX 0.41308 -0.07426 0.00000 -0.10471 0.09188 11 4YY -0.30297 0.38852 0.00000 -0.10030 0.40525 12 4ZZ -0.12172 -0.33008 0.00000 0.21493 -0.48582 13 4XY 0.39772 0.16434 0.00000 0.02630 0.23439 14 4XZ 0.00000 0.00000 -0.41671 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.38415 0.00000 0.00000 16 2 C 1S -0.05700 0.00124 0.00000 -0.02208 -0.00569 17 2S -0.18108 -0.03614 0.00000 0.34758 -0.45132 18 2PX 0.02412 0.15275 0.00000 0.19005 -0.00313 19 2PY 0.00535 -0.26943 0.00000 -0.04220 -0.23847 20 2PZ 0.00000 0.00000 0.02096 0.00000 0.00000 21 3S 1.90468 0.03358 0.00000 -0.00476 1.26660 22 3PX 0.91164 -0.06732 0.00000 -0.54121 0.80222 23 3PY -0.13669 0.42720 0.00000 -0.37475 0.16918 24 3PZ 0.00000 0.00000 0.54979 0.00000 0.00000 25 4XX 0.30494 -0.36471 0.00000 -0.49579 0.12353 26 4YY -0.34959 0.42322 0.00000 -0.14422 0.27072 27 4ZZ 0.02610 -0.06186 0.00000 0.63446 -0.37050 28 4XY 0.11122 0.18334 0.00000 0.01985 0.16945 29 4XZ 0.00000 0.00000 -0.42541 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.21315 0.00000 0.00000 31 3 C 1S 0.05700 0.00124 0.00000 -0.02208 0.00569 32 2S 0.18108 -0.03614 0.00000 0.34758 0.45132 33 2PX 0.02412 -0.15275 0.00000 -0.19005 -0.00313 34 2PY 0.00535 0.26943 0.00000 0.04220 -0.23847 35 2PZ 0.00000 0.00000 0.02096 0.00000 0.00000 36 3S -1.90468 0.03358 0.00000 -0.00476 -1.26660 37 3PX 0.91164 0.06732 0.00000 0.54121 0.80222 38 3PY -0.13669 -0.42720 0.00000 0.37475 0.16918 39 3PZ 0.00000 0.00000 0.54979 0.00000 0.00000 40 4XX -0.30494 -0.36471 0.00000 -0.49579 -0.12353 41 4YY 0.34959 0.42322 0.00000 -0.14422 -0.27072 42 4ZZ -0.02610 -0.06186 0.00000 0.63446 0.37050 43 4XY -0.11122 0.18334 0.00000 0.01985 -0.16945 44 4XZ 0.00000 0.00000 0.42541 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.21315 0.00000 0.00000 46 4 C 1S 0.00267 0.01565 0.00000 -0.00519 -0.02131 47 2S -0.35125 -0.22510 0.00000 0.07734 0.08169 48 2PX 0.00356 0.01771 0.00000 -0.03690 -0.01479 49 2PY -0.10452 -0.17947 0.00000 0.08070 0.11882 50 2PZ 0.00000 0.00000 0.02278 0.00000 0.00000 51 3S 0.81130 -0.09848 0.00000 0.18911 0.45357 52 3PX -0.28468 -0.03226 0.00000 -0.20789 -0.42116 53 3PY 0.36476 0.20148 0.00000 0.00055 -0.04275 54 3PZ 0.00000 0.00000 -0.53844 0.00000 0.00000 55 4XX -0.41308 -0.07426 0.00000 -0.10471 -0.09188 56 4YY 0.30297 0.38852 0.00000 -0.10030 -0.40525 57 4ZZ 0.12172 -0.33008 0.00000 0.21493 0.48582 58 4XY -0.39772 0.16434 0.00000 0.02630 -0.23439 59 4XZ 0.00000 0.00000 0.41671 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.38415 0.00000 0.00000 61 5 H 1S 0.10244 0.10763 0.00000 0.12115 0.03816 62 2S -0.02495 -0.01087 0.00000 -0.00791 0.06966 63 6 H 1S 0.02348 0.11986 0.16237 -0.10566 -0.22997 64 2S -0.14069 0.00009 0.12344 -0.00988 -0.04181 65 7 H 1S 0.02348 0.11986 -0.16237 -0.10566 -0.22997 66 2S -0.14069 0.00009 -0.12344 -0.00988 -0.04181 67 8 H 1S 0.19133 0.04507 0.27532 -0.29127 -0.09774 68 2S -0.06531 0.00968 0.11733 -0.03868 -0.01809 69 9 H 1S 0.19133 0.04507 -0.27532 -0.29127 -0.09774 70 2S -0.06531 0.00968 -0.11733 -0.03868 -0.01809 71 10 H 1S -0.19133 0.04507 -0.27532 -0.29127 0.09774 72 2S 0.06531 0.00968 -0.11733 -0.03868 0.01809 73 11 H 1S -0.19133 0.04507 0.27532 -0.29127 0.09774 74 2S 0.06531 0.00968 0.11733 -0.03868 0.01809 75 12 H 1S -0.10244 0.10763 0.00000 0.12115 -0.03816 76 2S 0.02495 -0.01087 0.00000 -0.00791 -0.06966 77 13 H 1S -0.02348 0.11986 0.16237 -0.10566 0.22997 78 2S 0.14069 0.00009 0.12344 -0.00988 0.04181 79 14 H 1S -0.02348 0.11986 -0.16237 -0.10566 0.22997 80 2S 0.14069 0.00009 -0.12344 -0.00988 0.04181 66 67 68 69 70 (BG)--V (AG)--V (BG)--V (AU)--V (BU)--V Eigenvalues -- 2.06585 2.15888 2.25802 2.25929 2.29543 1 1 C 1S 0.00000 0.00227 0.00000 0.00000 0.00691 2 2S 0.00000 0.04505 0.00000 0.00000 0.05001 3 2PX 0.00000 -0.06644 0.00000 0.00000 -0.07881 4 2PY 0.00000 -0.02370 0.00000 0.00000 0.02134 5 2PZ 0.04698 0.00000 -0.02800 0.08813 0.00000 6 3S 0.00000 -0.00175 0.00000 0.00000 -0.26589 7 3PX 0.00000 -0.45442 0.00000 0.00000 -0.31551 8 3PY 0.00000 0.18586 0.00000 0.00000 0.17212 9 3PZ 0.42493 0.00000 -0.30269 0.26319 0.00000 10 4XX 0.00000 0.65326 0.00000 0.00000 0.57848 11 4YY 0.00000 -0.26718 0.00000 0.00000 -0.12218 12 4ZZ 0.00000 -0.35912 0.00000 0.00000 -0.45315 13 4XY 0.00000 -0.02997 0.00000 0.00000 -0.50970 14 4XZ 0.51376 0.00000 -0.27692 0.57856 0.00000 15 4YZ -0.07652 0.00000 -0.42397 0.32693 0.00000 16 2 C 1S 0.00000 -0.02412 0.00000 0.00000 -0.00446 17 2S 0.00000 0.22822 0.00000 0.00000 -0.11822 18 2PX 0.00000 0.02392 0.00000 0.00000 -0.04427 19 2PY 0.00000 0.11665 0.00000 0.00000 0.06829 20 2PZ 0.03326 0.00000 -0.00774 0.09641 0.00000 21 3S 0.00000 -0.10833 0.00000 0.00000 0.47496 22 3PX 0.00000 0.16136 0.00000 0.00000 0.06008 23 3PY 0.00000 -0.03639 0.00000 0.00000 0.09848 24 3PZ -0.09712 0.00000 0.57970 0.07214 0.00000 25 4XX 0.00000 -0.00972 0.00000 0.00000 -0.10601 26 4YY 0.00000 -0.08528 0.00000 0.00000 0.03983 27 4ZZ 0.00000 0.04949 0.00000 0.00000 0.12221 28 4XY 0.00000 0.39964 0.00000 0.00000 -0.09279 29 4XZ 0.27179 0.00000 -0.42215 -0.37649 0.00000 30 4YZ -0.50873 0.00000 -0.47000 -0.22139 0.00000 31 3 C 1S 0.00000 -0.02412 0.00000 0.00000 0.00446 32 2S 0.00000 0.22822 0.00000 0.00000 0.11822 33 2PX 0.00000 -0.02392 0.00000 0.00000 -0.04427 34 2PY 0.00000 -0.11665 0.00000 0.00000 0.06829 35 2PZ -0.03326 0.00000 0.00774 0.09641 0.00000 36 3S 0.00000 -0.10833 0.00000 0.00000 -0.47496 37 3PX 0.00000 -0.16136 0.00000 0.00000 0.06008 38 3PY 0.00000 0.03639 0.00000 0.00000 0.09848 39 3PZ 0.09712 0.00000 -0.57970 0.07214 0.00000 40 4XX 0.00000 -0.00972 0.00000 0.00000 0.10601 41 4YY 0.00000 -0.08528 0.00000 0.00000 -0.03983 42 4ZZ 0.00000 0.04949 0.00000 0.00000 -0.12221 43 4XY 0.00000 0.39964 0.00000 0.00000 0.09279 44 4XZ 0.27179 0.00000 -0.42215 0.37649 0.00000 45 4YZ -0.50873 0.00000 -0.47000 0.22139 0.00000 46 4 C 1S 0.00000 0.00227 0.00000 0.00000 -0.00691 47 2S 0.00000 0.04505 0.00000 0.00000 -0.05001 48 2PX 0.00000 0.06644 0.00000 0.00000 -0.07881 49 2PY 0.00000 0.02370 0.00000 0.00000 0.02134 50 2PZ -0.04698 0.00000 0.02800 0.08813 0.00000 51 3S 0.00000 -0.00175 0.00000 0.00000 0.26589 52 3PX 0.00000 0.45442 0.00000 0.00000 -0.31551 53 3PY 0.00000 -0.18586 0.00000 0.00000 0.17212 54 3PZ -0.42493 0.00000 0.30269 0.26319 0.00000 55 4XX 0.00000 0.65326 0.00000 0.00000 -0.57848 56 4YY 0.00000 -0.26718 0.00000 0.00000 0.12218 57 4ZZ 0.00000 -0.35912 0.00000 0.00000 0.45315 58 4XY 0.00000 -0.02997 0.00000 0.00000 0.50970 59 4XZ 0.51376 0.00000 -0.27692 -0.57856 0.00000 60 4YZ -0.07652 0.00000 -0.42397 -0.32693 0.00000 61 5 H 1S 0.00000 -0.47311 0.00000 0.00000 0.54218 62 2S 0.00000 -0.07174 0.00000 0.00000 -0.06982 63 6 H 1S 0.29214 0.15077 -0.26799 -0.39979 -0.25921 64 2S 0.07326 -0.00385 -0.01344 0.03530 0.03402 65 7 H 1S -0.29214 0.15077 0.26799 0.39979 -0.25921 66 2S -0.07326 -0.00385 0.01344 -0.03530 0.03402 67 8 H 1S -0.04293 -0.11094 -0.38248 0.25623 0.02611 68 2S 0.04280 0.12523 -0.04867 -0.02341 0.07127 69 9 H 1S 0.04293 -0.11094 0.38248 -0.25623 0.02611 70 2S -0.04280 0.12523 0.04867 0.02341 0.07127 71 10 H 1S -0.04293 -0.11094 -0.38248 -0.25623 -0.02611 72 2S 0.04280 0.12523 -0.04867 0.02341 -0.07127 73 11 H 1S 0.04293 -0.11094 0.38248 0.25623 -0.02611 74 2S -0.04280 0.12523 0.04867 -0.02341 -0.07127 75 12 H 1S 0.00000 -0.47311 0.00000 0.00000 -0.54218 76 2S 0.00000 -0.07174 0.00000 0.00000 0.06982 77 13 H 1S -0.29214 0.15077 0.26799 -0.39979 0.25921 78 2S -0.07326 -0.00385 0.01344 0.03530 -0.03402 79 14 H 1S 0.29214 0.15077 -0.26799 0.39979 0.25921 80 2S 0.07326 -0.00385 -0.01344 -0.03530 -0.03402 71 72 73 74 75 (BG)--V (AU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 2.38760 2.40059 2.40220 2.54806 2.67611 1 1 C 1S 0.00000 0.00000 -0.02128 0.04131 0.04026 2 2S 0.00000 0.00000 -0.00467 0.02504 -0.01809 3 2PX 0.00000 0.00000 -0.01105 0.00215 0.00298 4 2PY 0.00000 0.00000 -0.12381 0.18017 0.23417 5 2PZ -0.07948 0.01126 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.67980 -1.03264 -0.84318 7 3PX 0.00000 0.00000 -0.23755 -0.10406 0.09985 8 3PY 0.00000 0.00000 -0.39733 0.55065 0.49434 9 3PZ 0.00814 0.11340 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.09344 0.22419 0.35751 11 4YY 0.00000 0.00000 0.36351 -0.40055 -0.54112 12 4ZZ 0.00000 0.00000 -0.50718 0.28875 0.25726 13 4XY 0.00000 0.00000 -0.50129 -0.03453 -0.24049 14 4XZ -0.39851 0.21747 0.00000 0.00000 0.00000 15 4YZ -0.34147 0.44358 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.02550 -0.08870 -0.04904 17 2S 0.00000 0.00000 -0.01238 -0.03676 0.05513 18 2PX 0.00000 0.00000 -0.04951 0.23734 0.02163 19 2PY 0.00000 0.00000 -0.11513 0.04450 0.17738 20 2PZ -0.03395 -0.05818 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 -0.51311 2.11896 0.90222 22 3PX 0.00000 0.00000 -0.09649 0.81317 -0.11244 23 3PY 0.00000 0.00000 -0.65565 0.32212 0.52108 24 3PZ -0.19115 -0.10098 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.06109 0.30111 -0.46777 26 4YY 0.00000 0.00000 -0.20201 0.29821 0.64030 27 4ZZ 0.00000 0.00000 0.26465 -0.79037 -0.32526 28 4XY 0.00000 0.00000 -0.39764 -0.45185 -0.33557 29 4XZ 0.64766 0.37910 0.00000 0.00000 0.00000 30 4YZ -0.06242 0.56486 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.02550 0.08870 -0.04904 32 2S 0.00000 0.00000 -0.01238 0.03676 0.05513 33 2PX 0.00000 0.00000 0.04951 0.23734 -0.02163 34 2PY 0.00000 0.00000 0.11513 0.04450 -0.17738 35 2PZ 0.03395 -0.05818 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 -0.51311 -2.11896 0.90222 37 3PX 0.00000 0.00000 0.09649 0.81317 0.11244 38 3PY 0.00000 0.00000 0.65565 0.32212 -0.52108 39 3PZ 0.19115 -0.10098 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.06109 -0.30111 -0.46777 41 4YY 0.00000 0.00000 -0.20201 -0.29821 0.64030 42 4ZZ 0.00000 0.00000 0.26465 0.79037 -0.32526 43 4XY 0.00000 0.00000 -0.39764 0.45185 -0.33557 44 4XZ 0.64766 -0.37910 0.00000 0.00000 0.00000 45 4YZ -0.06242 -0.56486 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.02128 -0.04131 0.04026 47 2S 0.00000 0.00000 -0.00467 -0.02504 -0.01809 48 2PX 0.00000 0.00000 0.01105 0.00215 -0.00298 49 2PY 0.00000 0.00000 0.12381 0.18017 -0.23417 50 2PZ 0.07948 0.01126 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.67980 1.03264 -0.84318 52 3PX 0.00000 0.00000 0.23755 -0.10406 -0.09985 53 3PY 0.00000 0.00000 0.39733 0.55065 -0.49434 54 3PZ -0.00814 0.11340 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.09344 -0.22419 0.35751 56 4YY 0.00000 0.00000 0.36351 0.40055 -0.54112 57 4ZZ 0.00000 0.00000 -0.50718 -0.28875 0.25726 58 4XY 0.00000 0.00000 -0.50129 0.03453 -0.24049 59 4XZ -0.39851 -0.21747 0.00000 0.00000 0.00000 60 4YZ -0.34147 -0.44358 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 -0.31931 0.03215 -0.12494 62 2S 0.00000 0.00000 0.00461 -0.05727 0.09335 63 6 H 1S -0.28417 -0.24012 0.23078 0.02398 -0.02684 64 2S 0.13625 0.09008 -0.03846 -0.02175 0.01781 65 7 H 1S 0.28417 0.24012 0.23078 0.02398 -0.02684 66 2S -0.13625 -0.09008 -0.03846 -0.02175 0.01781 67 8 H 1S 0.29613 -0.34529 -0.02319 -0.18665 0.08819 68 2S -0.08254 0.13240 -0.05907 0.03871 -0.07441 69 9 H 1S -0.29613 0.34529 -0.02319 -0.18665 0.08819 70 2S 0.08254 -0.13240 -0.05907 0.03871 -0.07441 71 10 H 1S 0.29613 0.34529 -0.02319 0.18665 0.08819 72 2S -0.08254 -0.13240 -0.05907 -0.03871 -0.07441 73 11 H 1S -0.29613 -0.34529 -0.02319 0.18665 0.08819 74 2S 0.08254 0.13240 -0.05907 -0.03871 -0.07441 75 12 H 1S 0.00000 0.00000 -0.31931 -0.03215 -0.12494 76 2S 0.00000 0.00000 0.00461 0.05727 0.09335 77 13 H 1S 0.28417 -0.24012 0.23078 -0.02398 -0.02684 78 2S -0.13625 0.09008 -0.03846 0.02175 0.01781 79 14 H 1S -0.28417 0.24012 0.23078 -0.02398 -0.02684 80 2S 0.13625 -0.09008 -0.03846 0.02175 0.01781 76 77 78 79 80 (BU)--V (AG)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- 2.74438 4.12722 4.23905 4.36146 4.50924 1 1 C 1S -0.05784 -0.23713 -0.32635 -0.25713 0.14115 2 2S -0.07918 1.45336 1.81543 1.43898 -0.83014 3 2PX -0.01873 -0.00001 -0.01733 -0.01113 -0.01302 4 2PY -0.20348 -0.03617 0.02023 0.08563 -0.06403 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.25978 0.80665 1.69006 1.74099 -1.28245 7 3PX 0.15435 -0.01605 0.06945 0.05791 0.01792 8 3PY -0.75052 0.13367 0.00108 -0.11810 0.23416 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.31055 -0.94971 -1.22929 -0.93571 0.53652 11 4YY 0.48867 -0.80950 -1.20025 -1.14650 0.72457 12 4ZZ -0.29866 -0.92763 -1.24426 -0.95210 0.49103 13 4XY -0.15024 0.01298 0.00071 -0.00901 0.00228 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00517 -0.25475 -0.15316 0.25133 -0.32983 17 2S 0.07412 1.45496 0.75099 -1.34078 1.78910 18 2PX 0.21721 0.02943 -0.04372 -0.01015 -0.08989 19 2PY -0.22658 0.00891 0.09023 0.06555 -0.04358 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.27509 0.86340 0.81956 -1.50065 2.71184 22 3PX 0.42730 -0.05881 0.11852 0.11506 0.24156 23 3PY -0.99384 0.04687 -0.30213 -0.10462 0.05353 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.66038 -0.88246 -0.65207 0.83371 -1.39852 26 4YY -0.65861 -0.87941 -0.39699 1.10651 -1.36794 27 4ZZ -0.02871 -1.00422 -0.58018 0.93832 -1.17867 28 4XY -0.46038 -0.03486 0.04640 0.03600 0.09522 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00517 -0.25475 0.15316 0.25133 0.32983 32 2S -0.07412 1.45496 -0.75099 -1.34078 -1.78910 33 2PX 0.21721 -0.02943 -0.04372 0.01015 -0.08989 34 2PY -0.22658 -0.00891 0.09023 -0.06555 -0.04358 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.27509 0.86340 -0.81956 -1.50065 -2.71184 37 3PX 0.42730 0.05881 0.11852 -0.11506 0.24156 38 3PY -0.99384 -0.04687 -0.30213 0.10462 0.05353 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.66038 -0.88246 0.65207 0.83371 1.39852 41 4YY 0.65861 -0.87941 0.39699 1.10651 1.36794 42 4ZZ 0.02871 -1.00422 0.58018 0.93832 1.17867 43 4XY 0.46038 -0.03486 -0.04640 0.03600 -0.09522 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.05784 -0.23713 0.32635 -0.25713 -0.14115 47 2S 0.07918 1.45336 -1.81543 1.43898 0.83014 48 2PX -0.01873 0.00001 -0.01733 0.01113 -0.01302 49 2PY -0.20348 0.03617 0.02023 -0.08563 -0.06403 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.25978 0.80665 -1.69006 1.74099 1.28245 52 3PX 0.15435 0.01605 0.06945 -0.05791 0.01792 53 3PY -0.75052 -0.13367 0.00108 0.11810 0.23416 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.31055 -0.94971 1.22929 -0.93571 -0.53652 56 4YY -0.48867 -0.80950 1.20025 -1.14650 -0.72457 57 4ZZ 0.29866 -0.92763 1.24426 -0.95210 -0.49103 58 4XY 0.15024 0.01298 -0.00071 -0.00901 -0.00228 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00382 0.08993 -0.07372 0.02918 0.01090 62 2S -0.11073 -0.24698 0.29173 -0.25119 -0.19083 63 6 H 1S -0.00606 0.07894 -0.07341 0.02773 -0.00992 64 2S 0.03364 -0.21988 0.37590 -0.31270 -0.11846 65 7 H 1S -0.00606 0.07894 -0.07341 0.02773 -0.00992 66 2S 0.03364 -0.21988 0.37590 -0.31270 -0.11846 67 8 H 1S -0.00619 0.09358 -0.02804 -0.03432 -0.00202 68 2S 0.03031 -0.25179 0.20853 0.31481 0.35089 69 9 H 1S -0.00619 0.09358 -0.02804 -0.03432 -0.00202 70 2S 0.03031 -0.25179 0.20853 0.31481 0.35089 71 10 H 1S 0.00619 0.09358 0.02804 -0.03432 0.00202 72 2S -0.03031 -0.25179 -0.20853 0.31481 -0.35089 73 11 H 1S 0.00619 0.09358 0.02804 -0.03432 0.00202 74 2S -0.03031 -0.25179 -0.20853 0.31481 -0.35089 75 12 H 1S 0.00382 0.08993 0.07372 0.02918 -0.01090 76 2S 0.11073 -0.24698 -0.29173 -0.25119 0.19083 77 13 H 1S 0.00606 0.07894 0.07341 0.02773 0.00992 78 2S -0.03364 -0.21988 -0.37590 -0.31270 0.11846 79 14 H 1S 0.00606 0.07894 0.07341 0.02773 0.00992 80 2S -0.03364 -0.21988 -0.37590 -0.31270 0.11846 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05066 2 2S -0.05331 0.30025 3 2PX -0.00016 -0.00042 0.40100 4 2PY -0.00099 -0.00091 -0.00194 0.38398 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40018 6 3S -0.17893 0.27957 0.00860 -0.02422 0.00000 7 3PX -0.00013 -0.00141 0.18475 0.00321 0.00000 8 3PY 0.00054 0.00105 -0.00384 0.18204 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18752 10 4XX -0.01863 0.00028 -0.01595 0.01087 0.00000 11 4YY -0.01626 -0.00496 0.00004 -0.01432 0.00000 12 4ZZ -0.01862 0.00013 0.01600 0.01054 0.00000 13 4XY 0.00013 -0.00030 0.01556 0.00023 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01883 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01550 16 2 C 1S 0.01081 -0.01980 -0.00112 0.06407 0.00000 17 2S -0.01991 0.03273 0.00104 -0.13416 0.00000 18 2PX -0.00288 0.00619 0.01023 -0.00478 0.00000 19 2PY -0.06656 0.13322 -0.00102 -0.31503 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00715 21 3S 0.00336 0.00530 0.00701 -0.10882 0.00000 22 3PX -0.00183 0.00333 0.00378 0.00185 0.00000 23 3PY -0.01632 0.04294 -0.01361 -0.13744 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 25 4XX 0.00231 -0.00513 -0.00253 0.00860 0.00000 26 4YY -0.00693 0.01221 0.00009 -0.00758 0.00000 27 4ZZ 0.00230 -0.00499 0.00178 0.00716 0.00000 28 4XY 0.00030 -0.00073 0.01099 0.00041 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00188 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01156 31 3 C 1S -0.00321 0.00575 0.01020 -0.00867 0.00000 32 2S 0.00584 -0.01194 -0.01899 0.02137 0.00000 33 2PX -0.00424 0.01093 0.01302 -0.03193 0.00000 34 2PY 0.01145 -0.02587 -0.01873 0.02964 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02007 36 3S 0.00945 -0.01775 -0.07371 0.02045 0.00000 37 3PX -0.00043 0.00209 0.01662 -0.01339 0.00000 38 3PY 0.00703 -0.01071 -0.00295 0.01506 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02287 40 4XX 0.00066 -0.00167 -0.00047 0.00334 0.00000 41 4YY -0.00199 0.00375 0.00340 -0.00805 0.00000 42 4ZZ 0.00040 -0.00101 -0.00070 0.00210 0.00000 43 4XY 0.00092 -0.00180 -0.00090 0.00626 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00055 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 46 4 C 1S 0.00253 -0.00590 -0.00253 0.01083 0.00000 47 2S -0.00590 0.01141 0.00469 -0.02405 0.00000 48 2PX 0.00253 -0.00469 0.00249 0.01333 0.00000 49 2PY -0.01083 0.02405 0.01333 -0.03860 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00504 51 3S -0.00972 0.02507 0.02343 -0.05282 0.00000 52 3PX 0.00000 -0.00096 0.00177 -0.00443 0.00000 53 3PY -0.00605 0.01563 0.01837 -0.02405 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00367 55 4XX 0.00038 -0.00111 0.00003 0.00211 0.00000 56 4YY 0.00005 0.00001 -0.00023 0.00044 0.00000 57 4ZZ -0.00009 -0.00011 -0.00014 -0.00079 0.00000 58 4XY -0.00052 0.00100 0.00050 -0.00329 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00098 61 5 H 1S 0.00301 -0.00655 -0.00116 0.01648 0.00000 62 2S 0.00595 -0.01208 -0.00547 0.03737 0.00000 63 6 H 1S -0.00059 0.00047 -0.00105 -0.00602 0.00386 64 2S 0.00132 -0.00335 -0.00013 0.00221 0.00293 65 7 H 1S -0.00059 0.00047 -0.00105 -0.00602 -0.00386 66 2S 0.00132 -0.00335 -0.00013 0.00221 -0.00293 67 8 H 1S 0.00448 -0.00889 -0.00752 0.01265 0.00721 68 2S 0.00250 -0.00629 0.00617 0.01661 -0.00626 69 9 H 1S 0.00448 -0.00889 -0.00752 0.01265 -0.00721 70 2S 0.00250 -0.00629 0.00617 0.01661 0.00626 71 10 H 1S 0.00855 -0.02022 0.00977 0.02717 -0.01685 72 2S 0.01065 -0.02213 0.01892 0.05511 -0.03758 73 11 H 1S 0.00855 -0.02022 0.00977 0.02717 0.01685 74 2S 0.01065 -0.02213 0.01892 0.05511 0.03758 75 12 H 1S -0.05297 0.10215 -0.24862 0.09095 0.00000 76 2S -0.00813 0.02558 -0.22046 0.08205 0.00000 77 13 H 1S -0.05280 0.10114 0.12453 0.08839 0.21519 78 2S -0.00760 0.02476 0.10969 0.07759 0.19051 79 14 H 1S -0.05280 0.10114 0.12453 0.08839 -0.21519 80 2S -0.00760 0.02476 0.10969 0.07759 -0.19051 6 7 8 9 10 6 3S 0.27797 7 3PX 0.00145 0.08561 8 3PY -0.01325 0.00027 0.08830 9 3PZ 0.00000 0.00000 0.00000 0.08857 10 4XX 0.00050 -0.00724 0.00518 0.00000 0.00113 11 4YY -0.00356 -0.00006 -0.00626 0.00000 -0.00029 12 4ZZ 0.00120 0.00749 0.00474 0.00000 -0.00018 13 4XY -0.00001 0.00731 -0.00015 0.00000 -0.00067 14 4XZ 0.00000 0.00000 0.00000 0.00874 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00721 0.00000 16 2 C 1S 0.00311 -0.00023 0.01546 0.00000 0.00216 17 2S 0.00968 -0.00026 -0.04350 0.00000 -0.00490 18 2PX 0.01423 -0.00204 0.00144 0.00000 0.00124 19 2PY 0.15731 -0.00364 -0.15830 0.00000 -0.00760 20 2PZ 0.00000 0.00000 0.00000 0.00498 0.00000 21 3S -0.01755 0.00247 -0.03082 0.00000 -0.00463 22 3PX 0.00783 -0.00143 0.00279 0.00000 0.00063 23 3PY 0.05343 -0.00777 -0.06897 0.00000 -0.00285 24 3PZ 0.00000 0.00000 0.00000 0.00047 0.00000 25 4XX -0.00605 -0.00108 0.00419 0.00000 0.00039 26 4YY 0.01384 -0.00032 -0.00429 0.00000 -0.00013 27 4ZZ -0.00614 0.00124 0.00361 0.00000 0.00003 28 4XY -0.00159 0.00552 0.00027 0.00000 -0.00048 29 4XZ 0.00000 0.00000 0.00000 0.00028 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00543 0.00000 31 3 C 1S 0.01101 0.00739 -0.00543 0.00000 -0.00103 32 2S -0.01939 -0.01325 0.01251 0.00000 0.00209 33 2PX 0.00548 0.01296 -0.02763 0.00000 -0.00129 34 2PY -0.06253 -0.00032 0.02272 0.00000 0.00271 35 2PZ 0.00000 0.00000 0.00000 -0.02608 0.00000 36 3S -0.02458 -0.03814 0.01128 0.00000 0.00440 37 3PX -0.00180 0.01091 -0.01102 0.00000 -0.00112 38 3PY -0.02508 0.00226 0.00967 0.00000 0.00106 39 3PZ 0.00000 0.00000 0.00000 -0.01795 0.00000 40 4XX -0.00340 0.00000 0.00253 0.00000 0.00007 41 4YY 0.00599 0.00121 -0.00435 0.00000 -0.00038 42 4ZZ -0.00216 0.00016 0.00063 0.00000 0.00012 43 4XY -0.00185 -0.00012 0.00217 0.00000 0.00022 44 4XZ 0.00000 0.00000 0.00000 -0.00122 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00040 0.00000 46 4 C 1S -0.00972 0.00000 0.00605 0.00000 0.00038 47 2S 0.02507 0.00096 -0.01563 0.00000 -0.00111 48 2PX -0.02343 0.00177 0.01837 0.00000 -0.00003 49 2PY 0.05282 -0.00443 -0.02405 0.00000 -0.00211 50 2PZ 0.00000 0.00000 0.00000 0.00367 0.00000 51 3S 0.04495 0.00843 -0.03081 0.00000 -0.00261 52 3PX -0.00843 0.00074 0.00355 0.00000 -0.00032 53 3PY 0.03081 0.00355 -0.01469 0.00000 -0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00217 0.00000 55 4XX -0.00261 0.00032 0.00171 0.00000 0.00005 56 4YY 0.00031 -0.00050 0.00018 0.00000 0.00003 57 4ZZ -0.00001 0.00022 -0.00080 0.00000 0.00001 58 4XY 0.00165 0.00040 -0.00239 0.00000 -0.00009 59 4XZ 0.00000 0.00000 0.00000 -0.00026 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00101 0.00000 61 5 H 1S -0.02030 0.00153 0.01600 0.00000 0.00034 62 2S -0.02848 -0.00055 0.02683 0.00000 0.00113 63 6 H 1S 0.00408 0.00158 -0.00709 0.00352 0.00000 64 2S -0.00417 0.00241 -0.00201 0.00415 0.00021 65 7 H 1S 0.00408 0.00158 -0.00709 -0.00352 0.00000 66 2S -0.00417 0.00241 -0.00201 -0.00415 0.00021 67 8 H 1S -0.02171 -0.00066 0.00444 0.01256 0.00115 68 2S -0.01664 0.00662 0.00592 0.00586 0.00043 69 9 H 1S -0.02171 -0.00066 0.00444 -0.01256 0.00115 70 2S -0.01664 0.00662 0.00592 -0.00586 0.00043 71 10 H 1S -0.03714 0.00755 0.02048 -0.00604 -0.00080 72 2S -0.03294 0.01201 0.02803 -0.01456 0.00005 73 11 H 1S -0.03714 0.00755 0.02048 0.00604 -0.00080 74 2S -0.03294 0.01201 0.02803 0.01456 0.00005 75 12 H 1S 0.08613 -0.11425 0.04583 0.00000 0.01294 76 2S 0.01241 -0.10090 0.04176 0.00000 0.01131 77 13 H 1S 0.09351 0.05811 0.04134 0.10057 -0.00210 78 2S 0.01938 0.05189 0.03607 0.08830 -0.00224 79 14 H 1S 0.09351 0.05811 0.04134 -0.10057 -0.00210 80 2S 0.01938 0.05189 0.03607 -0.08830 -0.00224 11 12 13 14 15 11 4YY 0.00095 12 4ZZ -0.00027 0.00112 13 4XY 0.00000 0.00070 0.00095 14 4XZ 0.00000 0.00000 0.00000 0.00092 15 4YZ 0.00000 0.00000 0.00000 0.00082 0.00096 16 2 C 1S -0.00655 0.00208 -0.00002 0.00000 0.00000 17 2S 0.01145 -0.00475 -0.00031 0.00000 0.00000 18 2PX -0.00031 -0.00189 -0.01094 0.00000 0.00000 19 2PY 0.00656 -0.00774 -0.00038 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00276 -0.01175 21 3S 0.01050 -0.00395 -0.00024 0.00000 0.00000 22 3PX -0.00032 -0.00075 -0.00492 0.00000 0.00000 23 3PY 0.00299 -0.00403 -0.00084 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00130 -0.00525 25 4XX -0.00024 0.00007 -0.00032 0.00000 0.00000 26 4YY -0.00013 -0.00010 -0.00001 0.00000 0.00000 27 4ZZ -0.00006 0.00032 0.00052 0.00000 0.00000 28 4XY 0.00008 0.00049 0.00077 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00030 0.00072 30 4YZ 0.00000 0.00000 0.00000 0.00065 0.00087 31 3 C 1S -0.00037 0.00035 0.00184 0.00000 0.00000 32 2S 0.00017 -0.00090 -0.00361 0.00000 0.00000 33 2PX -0.00227 0.00158 0.00815 0.00000 0.00000 34 2PY 0.00138 -0.00182 -0.00584 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00063 -0.00087 36 3S -0.00024 -0.00318 -0.00634 0.00000 0.00000 37 3PX -0.00059 0.00116 0.00443 0.00000 0.00000 38 3PY 0.00022 -0.00048 -0.00227 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00045 -0.00118 40 4XX 0.00019 0.00000 -0.00011 0.00000 0.00000 41 4YY 0.00010 -0.00001 0.00024 0.00000 0.00000 42 4ZZ -0.00015 0.00006 0.00015 0.00000 0.00000 43 4XY -0.00035 0.00020 0.00024 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00015 0.00033 45 4YZ 0.00000 0.00000 0.00000 0.00007 -0.00006 46 4 C 1S 0.00005 -0.00009 -0.00052 0.00000 0.00000 47 2S 0.00001 -0.00011 0.00100 0.00000 0.00000 48 2PX 0.00023 0.00014 -0.00050 0.00000 0.00000 49 2PY -0.00044 0.00079 0.00329 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00012 0.00098 51 3S 0.00031 -0.00001 0.00165 0.00000 0.00000 52 3PX 0.00050 -0.00022 -0.00040 0.00000 0.00000 53 3PY -0.00018 0.00080 0.00239 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00026 0.00101 55 4XX 0.00003 0.00001 -0.00009 0.00000 0.00000 56 4YY -0.00003 0.00002 -0.00001 0.00000 0.00000 57 4ZZ 0.00002 -0.00003 0.00000 0.00000 0.00000 58 4XY -0.00001 0.00000 0.00026 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00007 61 5 H 1S 0.00022 -0.00010 -0.00125 0.00000 0.00000 62 2S -0.00012 0.00015 -0.00179 0.00000 0.00000 63 6 H 1S 0.00002 -0.00022 0.00004 -0.00001 0.00045 64 2S -0.00005 0.00003 0.00031 -0.00025 -0.00005 65 7 H 1S 0.00002 -0.00022 0.00004 0.00001 -0.00045 66 2S -0.00005 0.00003 0.00031 0.00025 0.00005 67 8 H 1S -0.00061 0.00005 0.00033 -0.00070 -0.00032 68 2S -0.00078 0.00090 0.00174 -0.00151 -0.00167 69 9 H 1S -0.00061 0.00005 0.00033 0.00070 0.00032 70 2S -0.00078 0.00090 0.00174 0.00151 0.00167 71 10 H 1S 0.00249 0.00125 0.00404 -0.00256 -0.00714 72 2S -0.00044 0.00261 0.00408 -0.00355 -0.00750 73 11 H 1S 0.00249 0.00125 0.00404 0.00256 0.00714 74 2S -0.00044 0.00261 0.00408 0.00355 0.00750 75 12 H 1S -0.00475 -0.00722 -0.01042 0.00000 0.00000 76 2S -0.00328 -0.00684 -0.00987 0.00000 0.00000 77 13 H 1S -0.00468 0.00788 0.00520 0.01032 0.00905 78 2S -0.00316 0.00671 0.00513 0.00942 0.00887 79 14 H 1S -0.00468 0.00788 0.00520 -0.01032 -0.00905 80 2S -0.00316 0.00671 0.00513 -0.00942 -0.00887 16 17 18 19 20 16 2 C 1S 2.05075 17 2S -0.05411 0.30615 18 2PX 0.00131 0.00218 0.38749 19 2PY 0.00298 0.00069 0.00266 0.38305 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40409 21 3S -0.18016 0.27493 0.00864 -0.02722 0.00000 22 3PX -0.00038 -0.00092 0.17372 -0.00251 0.00000 23 3PY 0.00172 -0.00251 0.00708 0.16075 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.17676 25 4XX -0.01610 -0.00436 0.00750 -0.00898 0.00000 26 4YY -0.01531 -0.00569 0.00159 0.01534 0.00000 27 4ZZ -0.01820 0.00021 -0.01547 -0.00986 0.00000 28 4XY -0.00107 0.00215 -0.01283 -0.00105 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02141 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01419 31 3 C 1S 0.01077 -0.01961 -0.06079 0.02374 0.00000 32 2S -0.01961 0.03111 0.12350 -0.04851 0.00000 33 2PX 0.06079 -0.12350 -0.27112 0.11513 0.00000 34 2PY -0.02374 0.04851 0.11513 -0.03320 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00849 36 3S 0.00214 0.01103 0.13767 -0.03791 0.00000 37 3PX 0.01516 -0.04105 -0.13299 0.04171 0.00000 38 3PY -0.00326 0.01098 0.04909 -0.01174 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01200 40 4XX -0.00527 0.00882 0.00155 -0.00797 0.00000 41 4YY 0.00071 -0.00181 -0.00198 0.00954 0.00000 42 4ZZ 0.00227 -0.00506 -0.00778 0.00135 0.00000 43 4XY 0.00407 -0.00792 -0.00943 -0.00278 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01167 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00264 46 4 C 1S -0.00321 0.00584 0.00424 -0.01145 0.00000 47 2S 0.00575 -0.01194 -0.01093 0.02587 0.00000 48 2PX -0.01020 0.01899 0.01302 -0.01873 0.00000 49 2PY 0.00867 -0.02137 -0.03193 0.02964 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02007 51 3S 0.01101 -0.01939 -0.00548 0.06253 0.00000 52 3PX -0.00739 0.01325 0.01296 -0.00032 0.00000 53 3PY 0.00543 -0.01251 -0.02763 0.02272 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02608 55 4XX -0.00103 0.00209 0.00129 -0.00271 0.00000 56 4YY -0.00037 0.00017 0.00227 -0.00138 0.00000 57 4ZZ 0.00035 -0.00090 -0.00158 0.00182 0.00000 58 4XY 0.00184 -0.00361 -0.00815 0.00584 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00063 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 61 5 H 1S -0.00957 0.01892 0.02852 -0.02216 0.00000 62 2S -0.01165 0.02400 0.03958 -0.04764 0.00000 63 6 H 1S 0.00469 -0.00804 -0.00954 0.01278 -0.00720 64 2S 0.00294 -0.00628 -0.02061 0.00432 0.00764 65 7 H 1S 0.00469 -0.00804 -0.00954 0.01278 0.00720 66 2S 0.00294 -0.00628 -0.02061 0.00432 -0.00764 67 8 H 1S 0.00812 -0.02006 -0.02892 0.00360 0.01749 68 2S 0.01072 -0.02298 -0.06283 0.00234 0.04573 69 9 H 1S 0.00812 -0.02006 -0.02892 0.00360 -0.01749 70 2S 0.01072 -0.02298 -0.06283 0.00234 -0.04573 71 10 H 1S -0.05245 0.10004 -0.12811 -0.08488 0.21745 72 2S -0.00638 0.02111 -0.11646 -0.07332 0.20180 73 11 H 1S -0.05245 0.10004 -0.12811 -0.08488 -0.21745 74 2S -0.00638 0.02111 -0.11646 -0.07332 -0.20180 75 12 H 1S 0.00808 -0.01911 0.01905 -0.02776 0.00000 76 2S 0.00926 -0.01981 0.03637 -0.05601 0.00000 77 13 H 1S 0.00719 -0.01921 -0.00905 -0.02799 -0.01994 78 2S 0.00900 -0.02070 -0.02652 -0.05424 -0.04630 79 14 H 1S 0.00719 -0.01921 -0.00905 -0.02799 0.01994 80 2S 0.00900 -0.02070 -0.02652 -0.05424 0.04630 21 22 23 24 25 21 3S 0.26908 22 3PX 0.00573 0.07957 23 3PY -0.01315 0.00124 0.06899 24 3PZ 0.00000 0.00000 0.00000 0.07801 25 4XX -0.00277 0.00292 -0.00326 0.00000 0.00083 26 4YY -0.00561 0.00088 0.00608 0.00000 -0.00030 27 4ZZ 0.00204 -0.00682 -0.00440 0.00000 0.00008 28 4XY 0.00218 -0.00578 -0.00109 0.00000 -0.00029 29 4XZ 0.00000 0.00000 0.00000 -0.00910 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00628 0.00000 31 3 C 1S 0.00214 -0.01516 0.00326 0.00000 -0.00527 32 2S 0.01103 0.04105 -0.01098 0.00000 0.00882 33 2PX -0.13767 -0.13299 0.04909 0.00000 -0.00155 34 2PY 0.03791 0.04171 -0.01174 0.00000 0.00797 35 2PZ 0.00000 0.00000 0.00000 0.01200 0.00000 36 3S -0.00818 0.04792 -0.00457 0.00000 0.00918 37 3PX -0.04792 -0.06492 0.01729 0.00000 -0.00086 38 3PY 0.00457 0.01729 -0.00416 0.00000 0.00351 39 3PZ 0.00000 0.00000 0.00000 0.00903 0.00000 40 4XX 0.00918 0.00086 -0.00351 0.00000 0.00010 41 4YY -0.00170 -0.00030 0.00375 0.00000 -0.00057 42 4ZZ -0.00606 -0.00432 0.00070 0.00000 0.00025 43 4XY -0.00942 -0.00495 -0.00119 0.00000 0.00020 44 4XZ 0.00000 0.00000 0.00000 -0.00456 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00186 0.00000 46 4 C 1S 0.00945 0.00043 -0.00703 0.00000 0.00066 47 2S -0.01775 -0.00209 0.01071 0.00000 -0.00167 48 2PX 0.07371 0.01662 -0.00295 0.00000 0.00047 49 2PY -0.02045 -0.01339 0.01506 0.00000 -0.00334 50 2PZ 0.00000 0.00000 0.00000 -0.02287 0.00000 51 3S -0.02458 0.00180 0.02508 0.00000 -0.00340 52 3PX 0.03814 0.01091 0.00226 0.00000 0.00000 53 3PY -0.01128 -0.01102 0.00967 0.00000 -0.00253 54 3PZ 0.00000 0.00000 0.00000 -0.01795 0.00000 55 4XX 0.00440 0.00112 -0.00106 0.00000 0.00007 56 4YY -0.00024 0.00059 -0.00022 0.00000 0.00019 57 4ZZ -0.00318 -0.00116 0.00048 0.00000 0.00000 58 4XY -0.00634 -0.00443 0.00227 0.00000 -0.00011 59 4XZ 0.00000 0.00000 0.00000 0.00045 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00118 0.00000 61 5 H 1S 0.05180 0.02092 -0.00692 0.00000 0.00077 62 2S 0.05585 0.02487 -0.01790 0.00000 0.00159 63 6 H 1S -0.02807 -0.00734 0.00322 -0.01124 -0.00002 64 2S -0.02353 -0.01325 -0.00008 -0.00444 0.00041 65 7 H 1S -0.02807 -0.00734 0.00322 0.01124 -0.00002 66 2S -0.02353 -0.01325 -0.00008 0.00444 0.00041 67 8 H 1S -0.03517 -0.02406 0.00516 0.00243 0.00437 68 2S -0.03297 -0.03497 0.00137 0.01438 0.00191 69 9 H 1S -0.03517 -0.02406 0.00516 -0.00243 0.00437 70 2S -0.03297 -0.03497 0.00137 -0.01438 0.00191 71 10 H 1S 0.09564 -0.05768 -0.03890 0.09464 -0.00152 72 2S 0.01990 -0.05299 -0.03358 0.08687 -0.00046 73 11 H 1S 0.09564 -0.05768 -0.03890 -0.09464 -0.00152 74 2S 0.01990 -0.05299 -0.03358 -0.08687 -0.00046 75 12 H 1S -0.02618 0.01011 -0.00894 0.00000 0.00234 76 2S -0.01994 0.01724 -0.01790 0.00000 0.00384 77 13 H 1S -0.02145 -0.00324 -0.02182 -0.01014 -0.00080 78 2S -0.01791 -0.01179 -0.02896 -0.02114 0.00024 79 14 H 1S -0.02145 -0.00324 -0.02182 0.01014 -0.00080 80 2S -0.01791 -0.01179 -0.02896 0.02114 0.00024 26 27 28 29 30 26 4YY 0.00126 27 4ZZ -0.00041 0.00107 28 4XY -0.00028 0.00067 0.00093 29 4XZ 0.00000 0.00000 0.00000 0.00152 30 4YZ 0.00000 0.00000 0.00000 0.00077 0.00086 31 3 C 1S 0.00071 0.00227 0.00407 0.00000 0.00000 32 2S -0.00181 -0.00506 -0.00792 0.00000 0.00000 33 2PX 0.00198 0.00778 0.00943 0.00000 0.00000 34 2PY -0.00954 -0.00135 0.00278 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01167 -0.00264 36 3S -0.00170 -0.00606 -0.00942 0.00000 0.00000 37 3PX 0.00030 0.00432 0.00495 0.00000 0.00000 38 3PY -0.00375 -0.00070 0.00119 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00456 -0.00186 40 4XX -0.00057 0.00025 0.00020 0.00000 0.00000 41 4YY 0.00073 -0.00021 -0.00008 0.00000 0.00000 42 4ZZ -0.00021 0.00032 0.00040 0.00000 0.00000 43 4XY -0.00008 0.00040 0.00025 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00128 0.00032 45 4YZ 0.00000 0.00000 0.00000 0.00032 -0.00010 46 4 C 1S -0.00199 0.00040 0.00092 0.00000 0.00000 47 2S 0.00375 -0.00101 -0.00180 0.00000 0.00000 48 2PX -0.00340 0.00070 0.00090 0.00000 0.00000 49 2PY 0.00805 -0.00210 -0.00626 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00055 -0.00049 51 3S 0.00599 -0.00216 -0.00185 0.00000 0.00000 52 3PX -0.00121 -0.00016 0.00012 0.00000 0.00000 53 3PY 0.00435 -0.00063 -0.00217 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00122 0.00040 55 4XX -0.00038 0.00012 0.00022 0.00000 0.00000 56 4YY 0.00010 -0.00015 -0.00035 0.00000 0.00000 57 4ZZ -0.00001 0.00006 0.00020 0.00000 0.00000 58 4XY 0.00024 0.00015 0.00024 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00015 0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00033 -0.00006 61 5 H 1S -0.00300 0.00023 0.00081 0.00000 0.00000 62 2S -0.00420 0.00047 0.00065 0.00000 0.00000 63 6 H 1S 0.00056 0.00017 0.00090 -0.00061 -0.00026 64 2S -0.00056 0.00099 0.00173 -0.00217 -0.00062 65 7 H 1S 0.00056 0.00017 0.00090 0.00061 0.00026 66 2S -0.00056 0.00099 0.00173 0.00217 0.00062 67 8 H 1S -0.00240 0.00107 0.00124 -0.00754 0.00046 68 2S -0.00211 0.00277 0.00344 -0.00872 -0.00108 69 9 H 1S -0.00240 0.00107 0.00124 0.00754 -0.00046 70 2S -0.00211 0.00277 0.00344 0.00872 0.00108 71 10 H 1S -0.00577 0.00779 0.00577 -0.01235 -0.00816 72 2S -0.00419 0.00675 0.00520 -0.01254 -0.00813 73 11 H 1S -0.00577 0.00779 0.00577 0.01235 0.00816 74 2S -0.00419 0.00675 0.00520 0.01254 0.00813 75 12 H 1S 0.00233 -0.00206 -0.00765 0.00000 0.00000 76 2S -0.00105 -0.00138 -0.00696 0.00000 0.00000 77 13 H 1S 0.00244 0.00103 0.00369 0.00240 0.00705 78 2S -0.00081 0.00272 0.00409 0.00409 0.00720 79 14 H 1S 0.00244 0.00103 0.00369 -0.00240 -0.00705 80 2S -0.00081 0.00272 0.00409 -0.00409 -0.00720 31 32 33 34 35 31 3 C 1S 2.05075 32 2S -0.05411 0.30615 33 2PX -0.00131 -0.00218 0.38749 34 2PY -0.00298 -0.00069 0.00266 0.38305 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40409 36 3S -0.18016 0.27493 -0.00864 0.02722 0.00000 37 3PX 0.00038 0.00092 0.17372 -0.00251 0.00000 38 3PY -0.00172 0.00251 0.00708 0.16075 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.17676 40 4XX -0.01610 -0.00436 -0.00750 0.00898 0.00000 41 4YY -0.01531 -0.00569 -0.00159 -0.01534 0.00000 42 4ZZ -0.01820 0.00021 0.01547 0.00986 0.00000 43 4XY -0.00107 0.00215 0.01283 0.00105 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.02141 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01419 46 4 C 1S 0.01081 -0.01991 0.00288 0.06656 0.00000 47 2S -0.01980 0.03273 -0.00619 -0.13322 0.00000 48 2PX 0.00112 -0.00104 0.01023 -0.00102 0.00000 49 2PY -0.06407 0.13416 -0.00478 -0.31503 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00715 51 3S 0.00311 0.00968 -0.01423 -0.15731 0.00000 52 3PX 0.00023 0.00026 -0.00204 -0.00364 0.00000 53 3PY -0.01546 0.04350 0.00144 -0.15830 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00498 55 4XX 0.00216 -0.00490 -0.00124 0.00760 0.00000 56 4YY -0.00655 0.01145 0.00031 -0.00656 0.00000 57 4ZZ 0.00208 -0.00475 0.00189 0.00774 0.00000 58 4XY -0.00002 -0.00031 0.01094 0.00038 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00276 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01175 61 5 H 1S 0.00808 -0.01911 -0.01905 0.02776 0.00000 62 2S 0.00926 -0.01981 -0.03637 0.05601 0.00000 63 6 H 1S 0.00719 -0.01921 0.00905 0.02799 -0.01994 64 2S 0.00900 -0.02070 0.02652 0.05424 -0.04630 65 7 H 1S 0.00719 -0.01921 0.00905 0.02799 0.01994 66 2S 0.00900 -0.02070 0.02652 0.05424 0.04630 67 8 H 1S -0.05245 0.10004 0.12811 0.08488 -0.21745 68 2S -0.00638 0.02111 0.11646 0.07332 -0.20180 69 9 H 1S -0.05245 0.10004 0.12811 0.08488 0.21745 70 2S -0.00638 0.02111 0.11646 0.07332 0.20180 71 10 H 1S 0.00812 -0.02006 0.02892 -0.00360 -0.01749 72 2S 0.01072 -0.02298 0.06283 -0.00234 -0.04573 73 11 H 1S 0.00812 -0.02006 0.02892 -0.00360 0.01749 74 2S 0.01072 -0.02298 0.06283 -0.00234 0.04573 75 12 H 1S -0.00957 0.01892 -0.02852 0.02216 0.00000 76 2S -0.01165 0.02400 -0.03958 0.04764 0.00000 77 13 H 1S 0.00469 -0.00804 0.00954 -0.01278 -0.00720 78 2S 0.00294 -0.00628 0.02061 -0.00432 0.00764 79 14 H 1S 0.00469 -0.00804 0.00954 -0.01278 0.00720 80 2S 0.00294 -0.00628 0.02061 -0.00432 -0.00764 36 37 38 39 40 36 3S 0.26908 37 3PX -0.00573 0.07957 38 3PY 0.01315 0.00124 0.06899 39 3PZ 0.00000 0.00000 0.00000 0.07801 40 4XX -0.00277 -0.00292 0.00326 0.00000 0.00083 41 4YY -0.00561 -0.00088 -0.00608 0.00000 -0.00030 42 4ZZ 0.00204 0.00682 0.00440 0.00000 0.00008 43 4XY 0.00218 0.00578 0.00109 0.00000 -0.00029 44 4XZ 0.00000 0.00000 0.00000 0.00910 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00628 0.00000 46 4 C 1S 0.00336 0.00183 0.01632 0.00000 0.00231 47 2S 0.00530 -0.00333 -0.04294 0.00000 -0.00513 48 2PX -0.00701 0.00378 -0.01361 0.00000 0.00253 49 2PY 0.10882 0.00185 -0.13744 0.00000 -0.00860 50 2PZ 0.00000 0.00000 0.00000 0.00033 0.00000 51 3S -0.01755 -0.00783 -0.05343 0.00000 -0.00605 52 3PX -0.00247 -0.00143 -0.00777 0.00000 0.00108 53 3PY 0.03082 0.00279 -0.06897 0.00000 -0.00419 54 3PZ 0.00000 0.00000 0.00000 0.00047 0.00000 55 4XX -0.00463 -0.00063 0.00285 0.00000 0.00039 56 4YY 0.01050 0.00032 -0.00299 0.00000 -0.00024 57 4ZZ -0.00395 0.00075 0.00403 0.00000 0.00007 58 4XY -0.00024 0.00492 0.00084 0.00000 -0.00032 59 4XZ 0.00000 0.00000 0.00000 0.00130 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00525 0.00000 61 5 H 1S -0.02618 -0.01011 0.00894 0.00000 0.00234 62 2S -0.01994 -0.01724 0.01790 0.00000 0.00384 63 6 H 1S -0.02145 0.00324 0.02182 -0.01014 -0.00080 64 2S -0.01791 0.01179 0.02896 -0.02114 0.00024 65 7 H 1S -0.02145 0.00324 0.02182 0.01014 -0.00080 66 2S -0.01791 0.01179 0.02896 0.02114 0.00024 67 8 H 1S 0.09564 0.05768 0.03890 -0.09464 -0.00152 68 2S 0.01990 0.05299 0.03358 -0.08687 -0.00046 69 9 H 1S 0.09564 0.05768 0.03890 0.09464 -0.00152 70 2S 0.01990 0.05299 0.03358 0.08687 -0.00046 71 10 H 1S -0.03517 0.02406 -0.00516 -0.00243 0.00437 72 2S -0.03297 0.03497 -0.00137 -0.01438 0.00191 73 11 H 1S -0.03517 0.02406 -0.00516 0.00243 0.00437 74 2S -0.03297 0.03497 -0.00137 0.01438 0.00191 75 12 H 1S 0.05180 -0.02092 0.00692 0.00000 0.00077 76 2S 0.05585 -0.02487 0.01790 0.00000 0.00159 77 13 H 1S -0.02807 0.00734 -0.00322 -0.01124 -0.00002 78 2S -0.02353 0.01325 0.00008 -0.00444 0.00041 79 14 H 1S -0.02807 0.00734 -0.00322 0.01124 -0.00002 80 2S -0.02353 0.01325 0.00008 0.00444 0.00041 41 42 43 44 45 41 4YY 0.00126 42 4ZZ -0.00041 0.00107 43 4XY -0.00028 0.00067 0.00093 44 4XZ 0.00000 0.00000 0.00000 0.00152 45 4YZ 0.00000 0.00000 0.00000 0.00077 0.00086 46 4 C 1S -0.00693 0.00230 0.00030 0.00000 0.00000 47 2S 0.01221 -0.00499 -0.00073 0.00000 0.00000 48 2PX -0.00009 -0.00178 -0.01099 0.00000 0.00000 49 2PY 0.00758 -0.00716 -0.00041 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00188 -0.01156 51 3S 0.01384 -0.00614 -0.00159 0.00000 0.00000 52 3PX 0.00032 -0.00124 -0.00552 0.00000 0.00000 53 3PY 0.00429 -0.00361 -0.00027 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00028 -0.00543 55 4XX -0.00013 0.00003 -0.00048 0.00000 0.00000 56 4YY -0.00013 -0.00006 0.00008 0.00000 0.00000 57 4ZZ -0.00010 0.00032 0.00049 0.00000 0.00000 58 4XY -0.00001 0.00052 0.00077 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00030 0.00065 60 4YZ 0.00000 0.00000 0.00000 0.00072 0.00087 61 5 H 1S 0.00233 -0.00206 -0.00765 0.00000 0.00000 62 2S -0.00105 -0.00138 -0.00696 0.00000 0.00000 63 6 H 1S 0.00244 0.00103 0.00369 -0.00240 -0.00705 64 2S -0.00081 0.00272 0.00409 -0.00409 -0.00720 65 7 H 1S 0.00244 0.00103 0.00369 0.00240 0.00705 66 2S -0.00081 0.00272 0.00409 0.00409 0.00720 67 8 H 1S -0.00577 0.00779 0.00577 -0.01235 -0.00816 68 2S -0.00419 0.00675 0.00520 -0.01254 -0.00813 69 9 H 1S -0.00577 0.00779 0.00577 0.01235 0.00816 70 2S -0.00419 0.00675 0.00520 0.01254 0.00813 71 10 H 1S -0.00240 0.00107 0.00124 -0.00754 0.00046 72 2S -0.00211 0.00277 0.00344 -0.00872 -0.00108 73 11 H 1S -0.00240 0.00107 0.00124 0.00754 -0.00046 74 2S -0.00211 0.00277 0.00344 0.00872 0.00108 75 12 H 1S -0.00300 0.00023 0.00081 0.00000 0.00000 76 2S -0.00420 0.00047 0.00065 0.00000 0.00000 77 13 H 1S 0.00056 0.00017 0.00090 0.00061 0.00026 78 2S -0.00056 0.00099 0.00173 0.00217 0.00062 79 14 H 1S 0.00056 0.00017 0.00090 -0.00061 -0.00026 80 2S -0.00056 0.00099 0.00173 -0.00217 -0.00062 46 47 48 49 50 46 4 C 1S 2.05066 47 2S -0.05331 0.30025 48 2PX 0.00016 0.00042 0.40100 49 2PY 0.00099 0.00091 -0.00194 0.38398 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40018 51 3S -0.17893 0.27957 -0.00860 0.02422 0.00000 52 3PX 0.00013 0.00141 0.18475 0.00321 0.00000 53 3PY -0.00054 -0.00105 -0.00384 0.18204 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.18752 55 4XX -0.01863 0.00028 0.01595 -0.01087 0.00000 56 4YY -0.01626 -0.00496 -0.00004 0.01432 0.00000 57 4ZZ -0.01862 0.00013 -0.01600 -0.01054 0.00000 58 4XY 0.00013 -0.00030 -0.01556 -0.00023 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01883 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01550 61 5 H 1S -0.05297 0.10215 0.24862 -0.09095 0.00000 62 2S -0.00813 0.02558 0.22046 -0.08205 0.00000 63 6 H 1S -0.05280 0.10114 -0.12453 -0.08839 0.21519 64 2S -0.00760 0.02476 -0.10969 -0.07759 0.19051 65 7 H 1S -0.05280 0.10114 -0.12453 -0.08839 -0.21519 66 2S -0.00760 0.02476 -0.10969 -0.07759 -0.19051 67 8 H 1S 0.00855 -0.02022 -0.00977 -0.02717 0.01685 68 2S 0.01065 -0.02213 -0.01892 -0.05511 0.03758 69 9 H 1S 0.00855 -0.02022 -0.00977 -0.02717 -0.01685 70 2S 0.01065 -0.02213 -0.01892 -0.05511 -0.03758 71 10 H 1S 0.00448 -0.00889 0.00752 -0.01265 -0.00721 72 2S 0.00250 -0.00629 -0.00617 -0.01661 0.00626 73 11 H 1S 0.00448 -0.00889 0.00752 -0.01265 0.00721 74 2S 0.00250 -0.00629 -0.00617 -0.01661 -0.00626 75 12 H 1S 0.00301 -0.00655 0.00116 -0.01648 0.00000 76 2S 0.00595 -0.01208 0.00547 -0.03737 0.00000 77 13 H 1S -0.00059 0.00047 0.00105 0.00602 0.00386 78 2S 0.00132 -0.00335 0.00013 -0.00221 0.00293 79 14 H 1S -0.00059 0.00047 0.00105 0.00602 -0.00386 80 2S 0.00132 -0.00335 0.00013 -0.00221 -0.00293 51 52 53 54 55 51 3S 0.27797 52 3PX -0.00145 0.08561 53 3PY 0.01325 0.00027 0.08830 54 3PZ 0.00000 0.00000 0.00000 0.08857 55 4XX 0.00050 0.00724 -0.00518 0.00000 0.00113 56 4YY -0.00356 0.00006 0.00626 0.00000 -0.00029 57 4ZZ 0.00120 -0.00749 -0.00474 0.00000 -0.00018 58 4XY -0.00001 -0.00731 0.00015 0.00000 -0.00067 59 4XZ 0.00000 0.00000 0.00000 -0.00874 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00721 0.00000 61 5 H 1S 0.08613 0.11425 -0.04583 0.00000 0.01294 62 2S 0.01241 0.10090 -0.04176 0.00000 0.01131 63 6 H 1S 0.09351 -0.05811 -0.04134 0.10057 -0.00210 64 2S 0.01938 -0.05189 -0.03607 0.08830 -0.00224 65 7 H 1S 0.09351 -0.05811 -0.04134 -0.10057 -0.00210 66 2S 0.01938 -0.05189 -0.03607 -0.08830 -0.00224 67 8 H 1S -0.03714 -0.00755 -0.02048 0.00604 -0.00080 68 2S -0.03294 -0.01201 -0.02803 0.01456 0.00005 69 9 H 1S -0.03714 -0.00755 -0.02048 -0.00604 -0.00080 70 2S -0.03294 -0.01201 -0.02803 -0.01456 0.00005 71 10 H 1S -0.02171 0.00066 -0.00444 -0.01256 0.00115 72 2S -0.01664 -0.00662 -0.00592 -0.00586 0.00043 73 11 H 1S -0.02171 0.00066 -0.00444 0.01256 0.00115 74 2S -0.01664 -0.00662 -0.00592 0.00586 0.00043 75 12 H 1S -0.02030 -0.00153 -0.01600 0.00000 0.00034 76 2S -0.02848 0.00055 -0.02683 0.00000 0.00113 77 13 H 1S 0.00408 -0.00158 0.00709 0.00352 0.00000 78 2S -0.00417 -0.00241 0.00201 0.00415 0.00021 79 14 H 1S 0.00408 -0.00158 0.00709 -0.00352 0.00000 80 2S -0.00417 -0.00241 0.00201 -0.00415 0.00021 56 57 58 59 60 56 4YY 0.00095 57 4ZZ -0.00027 0.00112 58 4XY 0.00000 0.00070 0.00095 59 4XZ 0.00000 0.00000 0.00000 0.00092 60 4YZ 0.00000 0.00000 0.00000 0.00082 0.00096 61 5 H 1S -0.00475 -0.00722 -0.01042 0.00000 0.00000 62 2S -0.00328 -0.00684 -0.00987 0.00000 0.00000 63 6 H 1S -0.00468 0.00788 0.00520 -0.01032 -0.00905 64 2S -0.00316 0.00671 0.00513 -0.00942 -0.00887 65 7 H 1S -0.00468 0.00788 0.00520 0.01032 0.00905 66 2S -0.00316 0.00671 0.00513 0.00942 0.00887 67 8 H 1S 0.00249 0.00125 0.00404 -0.00256 -0.00714 68 2S -0.00044 0.00261 0.00408 -0.00355 -0.00750 69 9 H 1S 0.00249 0.00125 0.00404 0.00256 0.00714 70 2S -0.00044 0.00261 0.00408 0.00355 0.00750 71 10 H 1S -0.00061 0.00005 0.00033 -0.00070 -0.00032 72 2S -0.00078 0.00090 0.00174 -0.00151 -0.00167 73 11 H 1S -0.00061 0.00005 0.00033 0.00070 0.00032 74 2S -0.00078 0.00090 0.00174 0.00151 0.00167 75 12 H 1S 0.00022 -0.00010 -0.00125 0.00000 0.00000 76 2S -0.00012 0.00015 -0.00179 0.00000 0.00000 77 13 H 1S 0.00002 -0.00022 0.00004 0.00001 -0.00045 78 2S -0.00005 0.00003 0.00031 0.00025 0.00005 79 14 H 1S 0.00002 -0.00022 0.00004 -0.00001 0.00045 80 2S -0.00005 0.00003 0.00031 -0.00025 -0.00005 61 62 63 64 65 61 5 H 1S 0.21205 62 2S 0.16737 0.14646 63 6 H 1S -0.02217 -0.04252 0.21180 64 2S -0.04292 -0.04454 0.16725 0.14803 65 7 H 1S -0.02217 -0.04252 -0.02251 -0.04386 0.21180 66 2S -0.04292 -0.04454 -0.04386 -0.04727 0.16725 67 8 H 1S -0.01388 -0.01232 0.02909 0.05362 -0.01515 68 2S -0.01321 -0.01136 0.04781 0.06950 -0.01753 69 9 H 1S -0.01388 -0.01232 -0.01515 -0.01817 0.02909 70 2S -0.01321 -0.01136 -0.01753 -0.02104 0.04781 71 10 H 1S 0.00352 0.00729 -0.00191 0.01436 -0.00066 72 2S -0.00498 -0.00258 0.01386 0.02970 -0.00244 73 11 H 1S 0.00352 0.00729 -0.00066 -0.00305 -0.00191 74 2S -0.00498 -0.00258 -0.00244 -0.00648 0.01386 75 12 H 1S 0.00518 0.01171 -0.00047 -0.00090 -0.00047 76 2S 0.01171 0.01956 0.00079 0.00133 0.00079 77 13 H 1S -0.00047 0.00079 0.00100 0.00058 -0.00348 78 2S -0.00090 0.00133 0.00058 0.00014 -0.00062 79 14 H 1S -0.00047 0.00079 -0.00348 -0.00062 0.00100 80 2S -0.00090 0.00133 -0.00062 0.00564 0.00058 66 67 68 69 70 66 2S 0.14803 67 8 H 1S -0.01817 0.21487 68 2S -0.02104 0.17711 0.16612 69 9 H 1S 0.05362 -0.02404 -0.05069 0.21487 70 2S 0.06950 -0.05069 -0.05895 0.17711 0.16612 71 10 H 1S -0.00305 0.02803 0.05373 -0.01549 -0.02046 72 2S -0.00648 0.05373 0.07766 -0.02046 -0.02588 73 11 H 1S 0.01436 -0.01549 -0.02046 0.02803 0.05373 74 2S 0.02970 -0.02046 -0.02588 0.05373 0.07766 75 12 H 1S -0.00090 0.00352 -0.00498 0.00352 -0.00498 76 2S 0.00133 0.00729 -0.00258 0.00729 -0.00258 77 13 H 1S -0.00062 -0.00066 -0.00244 -0.00191 0.01386 78 2S 0.00564 -0.00305 -0.00648 0.01436 0.02970 79 14 H 1S 0.00058 -0.00191 0.01386 -0.00066 -0.00244 80 2S 0.00014 0.01436 0.02970 -0.00305 -0.00648 71 72 73 74 75 71 10 H 1S 0.21487 72 2S 0.17711 0.16612 73 11 H 1S -0.02404 -0.05069 0.21487 74 2S -0.05069 -0.05895 0.17711 0.16612 75 12 H 1S -0.01388 -0.01321 -0.01388 -0.01321 0.21205 76 2S -0.01232 -0.01136 -0.01232 -0.01136 0.16737 77 13 H 1S -0.01515 -0.01753 0.02909 0.04781 -0.02217 78 2S -0.01817 -0.02104 0.05362 0.06950 -0.04292 79 14 H 1S 0.02909 0.04781 -0.01515 -0.01753 -0.02217 80 2S 0.05362 0.06950 -0.01817 -0.02104 -0.04292 76 77 78 79 80 76 2S 0.14646 77 13 H 1S -0.04252 0.21180 78 2S -0.04454 0.16725 0.14803 79 14 H 1S -0.04252 -0.02251 -0.04386 0.21180 80 2S -0.04454 -0.04386 -0.04727 0.16725 0.14803 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05066 2 2S -0.01168 0.30025 3 2PX 0.00000 0.00000 0.40100 4 2PY 0.00000 0.00000 0.00000 0.38398 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40018 6 3S -0.03297 0.22709 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10526 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10372 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10684 10 4XX -0.00147 0.00020 0.00000 0.00000 0.00000 11 4YY -0.00129 -0.00352 0.00000 0.00000 0.00000 12 4ZZ -0.00147 0.00009 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00015 0.00000 -0.00122 0.00000 17 2S -0.00015 0.00406 0.00000 0.02548 0.00000 18 2PX 0.00000 0.00000 0.00067 0.00000 0.00000 19 2PY -0.00127 0.02530 0.00000 0.08096 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00047 21 3S 0.00016 0.00150 0.00000 0.02441 0.00000 22 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 23 3PY -0.00176 0.02160 0.00000 0.03126 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 25 4XX 0.00000 -0.00026 0.00000 -0.00074 0.00000 26 4YY -0.00013 0.00276 0.00000 0.00241 0.00000 27 4ZZ 0.00000 -0.00025 0.00000 -0.00061 0.00000 28 4XY 0.00000 0.00000 0.00118 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00005 -0.00009 0.00000 33 2PX 0.00000 -0.00003 -0.00004 -0.00018 0.00000 34 2PY 0.00000 -0.00011 -0.00011 -0.00023 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00004 -0.00074 -0.00212 -0.00089 0.00000 37 3PX 0.00000 -0.00014 -0.00037 -0.00099 0.00000 38 3PY 0.00009 -0.00112 -0.00022 -0.00129 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00001 0.00002 0.00005 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00004 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00002 0.00001 0.00006 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 53 3PY 0.00000 0.00005 0.00004 0.00012 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 68 2S 0.00001 -0.00017 0.00015 -0.00037 0.00007 69 9 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00001 -0.00017 0.00015 -0.00037 0.00007 71 10 H 1S 0.00000 -0.00014 -0.00004 -0.00035 -0.00010 72 2S 0.00014 -0.00229 -0.00052 -0.00524 -0.00165 73 11 H 1S 0.00000 -0.00014 -0.00004 -0.00035 -0.00010 74 2S 0.00014 -0.00229 -0.00052 -0.00524 -0.00165 75 12 H 1S -0.00169 0.02757 0.08454 0.01219 0.00000 76 2S -0.00074 0.01211 0.05448 0.00799 0.00000 77 13 H 1S -0.00168 0.02723 0.02129 0.01164 0.06330 78 2S -0.00069 0.01171 0.01365 0.00744 0.04080 79 14 H 1S -0.00168 0.02723 0.02129 0.01164 0.06330 80 2S -0.00069 0.01171 0.01365 0.00744 0.04080 6 7 8 9 10 6 3S 0.27797 7 3PX 0.00000 0.08561 8 3PY 0.00000 0.00000 0.08830 9 3PZ 0.00000 0.00000 0.00000 0.08857 10 4XX 0.00031 0.00000 0.00000 0.00000 0.00113 11 4YY -0.00224 0.00000 0.00000 0.00000 -0.00010 12 4ZZ 0.00075 0.00000 0.00000 0.00000 -0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00015 0.00000 -0.00167 0.00000 0.00000 17 2S 0.00273 0.00000 0.02188 0.00000 -0.00025 18 2PX 0.00000 -0.00038 0.00000 0.00000 0.00000 19 2PY 0.03528 0.00000 0.03601 0.00000 -0.00065 20 2PZ 0.00000 0.00000 0.00000 0.00094 0.00000 21 3S -0.00865 0.00000 0.01807 0.00000 -0.00091 22 3PX 0.00000 -0.00071 0.00000 0.00000 0.00000 23 3PY 0.03133 0.00000 0.01408 0.00000 -0.00110 24 3PZ 0.00000 0.00000 0.00000 0.00023 0.00000 25 4XX -0.00118 0.00000 -0.00161 0.00000 0.00001 26 4YY 0.00405 0.00000 0.00177 0.00000 -0.00001 27 4ZZ -0.00120 0.00000 -0.00139 0.00000 0.00000 28 4XY 0.00000 0.00078 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00076 0.00000 31 3 C 1S 0.00005 0.00006 0.00007 0.00000 0.00000 32 2S -0.00081 -0.00091 -0.00131 0.00000 0.00000 33 2PX -0.00016 -0.00029 -0.00204 0.00000 0.00000 34 2PY -0.00272 -0.00002 -0.00195 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 36 3S -0.00341 -0.00579 -0.00260 0.00000 0.00015 37 3PX 0.00027 -0.00030 -0.00277 0.00000 0.00005 38 3PY -0.00577 0.00057 -0.00235 0.00000 0.00010 39 3PZ 0.00000 0.00000 0.00000 -0.00249 0.00000 40 4XX -0.00012 0.00000 -0.00024 0.00000 0.00000 41 4YY 0.00028 0.00010 0.00044 0.00000 0.00000 42 4ZZ -0.00005 0.00001 -0.00004 0.00000 0.00000 43 4XY 0.00005 0.00000 0.00012 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00005 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00004 0.00000 0.00000 49 2PY 0.00006 -0.00001 0.00012 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00043 0.00009 0.00083 0.00000 0.00000 52 3PX 0.00009 0.00000 0.00011 0.00000 0.00000 53 3PY 0.00083 0.00011 0.00099 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00004 0.00000 -0.00011 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00003 0.00001 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00002 0.00001 0.00003 0.00001 0.00000 67 8 H 1S -0.00034 -0.00003 -0.00015 -0.00022 0.00000 68 2S -0.00170 0.00100 -0.00081 -0.00040 0.00001 69 9 H 1S -0.00034 -0.00003 -0.00015 -0.00022 0.00000 70 2S -0.00170 0.00100 -0.00081 -0.00040 0.00001 71 10 H 1S -0.00257 -0.00036 -0.00336 -0.00046 0.00000 72 2S -0.00830 -0.00126 -0.01018 -0.00244 0.00000 73 11 H 1S -0.00257 -0.00036 -0.00336 -0.00046 0.00000 74 2S -0.00830 -0.00126 -0.01018 -0.00244 0.00000 75 12 H 1S 0.03227 0.05469 0.00865 0.00000 0.00525 76 2S 0.00871 0.05478 0.00894 0.00000 0.00474 77 13 H 1S 0.03499 0.01401 0.00767 0.04171 -0.00040 78 2S 0.01359 0.01420 0.00760 0.04156 -0.00082 79 14 H 1S 0.03499 0.01401 0.00767 0.04171 -0.00040 80 2S 0.01359 0.01420 0.00760 0.04156 -0.00082 11 12 13 14 15 11 4YY 0.00095 12 4ZZ -0.00009 0.00112 13 4XY 0.00000 0.00000 0.00095 14 4XZ 0.00000 0.00000 0.00000 0.00092 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 16 2 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 17 2S 0.00259 -0.00024 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00117 0.00000 0.00000 19 2PY 0.00209 -0.00066 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00126 21 3S 0.00307 -0.00077 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00069 0.00000 0.00000 23 3PY 0.00123 -0.00155 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00074 25 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 26 4YY -0.00005 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00015 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00003 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00008 0.00017 0.00000 0.00000 37 3PX 0.00005 -0.00005 0.00010 0.00000 0.00000 38 3PY 0.00002 -0.00003 0.00013 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00002 0.00002 -0.00003 0.00001 -0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00002 0.00002 -0.00003 0.00001 -0.00001 71 10 H 1S 0.00003 0.00000 0.00002 0.00001 0.00006 72 2S -0.00005 0.00020 0.00009 0.00004 0.00028 73 11 H 1S 0.00003 0.00000 0.00002 0.00001 0.00006 74 2S -0.00005 0.00020 0.00009 0.00004 0.00028 75 12 H 1S -0.00076 -0.00084 0.00207 0.00000 0.00000 76 2S -0.00118 -0.00239 0.00047 0.00000 0.00000 77 13 H 1S -0.00074 0.00263 0.00051 0.00226 0.00153 78 2S -0.00113 0.00269 0.00012 0.00050 0.00036 79 14 H 1S -0.00074 0.00263 0.00051 0.00226 0.00153 80 2S -0.00113 0.00269 0.00012 0.00050 0.00036 16 17 18 19 20 16 2 C 1S 2.05075 17 2S -0.01185 0.30615 18 2PX 0.00000 0.00000 0.38749 19 2PY 0.00000 0.00000 0.00000 0.38305 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40409 21 3S -0.03320 0.22332 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09898 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09159 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10071 25 4XX -0.00127 -0.00310 0.00000 0.00000 0.00000 26 4YY -0.00121 -0.00404 0.00000 0.00000 0.00000 27 4ZZ -0.00144 0.00015 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00015 -0.00106 -0.00018 0.00000 32 2S -0.00015 0.00384 0.02144 0.00362 0.00000 33 2PX -0.00106 0.02144 0.05582 0.01343 0.00000 34 2PY -0.00018 0.00362 0.01343 -0.00050 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00055 36 3S 0.00010 0.00310 0.02832 0.00336 0.00000 37 3PX -0.00150 0.01894 0.02167 0.00630 0.00000 38 3PY -0.00014 0.00218 0.00741 -0.00144 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00226 40 4XX -0.00008 0.00174 0.00037 0.00121 0.00000 41 4YY 0.00000 -0.00014 -0.00026 -0.00007 0.00000 42 4ZZ 0.00000 -0.00025 -0.00061 -0.00005 0.00000 43 4XY -0.00005 0.00087 0.00153 0.00003 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00114 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00003 -0.00011 0.00000 48 2PX 0.00000 -0.00005 -0.00004 -0.00011 0.00000 49 2PY 0.00000 -0.00009 -0.00018 -0.00023 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00005 -0.00081 -0.00016 -0.00272 0.00000 52 3PX 0.00006 -0.00091 -0.00029 -0.00002 0.00000 53 3PY 0.00007 -0.00131 -0.00204 -0.00195 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00068 55 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00003 0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00008 0.00015 0.00019 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2S 0.00001 -0.00015 -0.00021 -0.00012 0.00008 65 7 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 66 2S 0.00001 -0.00015 -0.00021 -0.00012 0.00008 67 8 H 1S 0.00000 -0.00014 -0.00039 -0.00001 -0.00011 68 2S 0.00014 -0.00239 -0.00620 -0.00003 -0.00202 69 9 H 1S 0.00000 -0.00014 -0.00039 -0.00001 -0.00011 70 2S 0.00014 -0.00239 -0.00620 -0.00003 -0.00202 71 10 H 1S -0.00165 0.02678 0.02331 0.01029 0.06310 72 2S -0.00058 0.00996 0.01549 0.00650 0.04280 73 11 H 1S -0.00165 0.02678 0.02331 0.01029 0.06310 74 2S -0.00058 0.00996 0.01549 0.00650 0.04280 75 12 H 1S 0.00000 -0.00012 -0.00012 -0.00033 0.00000 76 2S 0.00012 -0.00196 -0.00178 -0.00519 0.00000 77 13 H 1S 0.00000 -0.00012 -0.00003 -0.00034 -0.00011 78 2S 0.00011 -0.00206 -0.00066 -0.00504 -0.00198 79 14 H 1S 0.00000 -0.00012 -0.00003 -0.00034 -0.00011 80 2S 0.00011 -0.00206 -0.00066 -0.00504 -0.00198 21 22 23 24 25 21 3S 0.26908 22 3PX 0.00000 0.07957 23 3PY 0.00000 0.00000 0.06899 24 3PZ 0.00000 0.00000 0.00000 0.07801 25 4XX -0.00174 0.00000 0.00000 0.00000 0.00083 26 4YY -0.00353 0.00000 0.00000 0.00000 -0.00010 27 4ZZ 0.00129 0.00000 0.00000 0.00000 0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00010 -0.00150 -0.00014 0.00000 -0.00008 32 2S 0.00310 0.01894 0.00218 0.00000 0.00174 33 2PX 0.02832 0.02167 0.00741 0.00000 0.00037 34 2PY 0.00336 0.00630 -0.00144 0.00000 0.00121 35 2PZ 0.00000 0.00000 0.00000 0.00226 0.00000 36 3S -0.00402 0.02580 0.00106 0.00000 0.00254 37 3PX 0.02580 0.00627 0.00438 0.00000 0.00030 38 3PY 0.00106 0.00438 -0.00159 0.00000 0.00075 39 3PZ 0.00000 0.00000 0.00000 0.00445 0.00000 40 4XX 0.00254 0.00030 0.00075 0.00000 0.00003 41 4YY -0.00036 -0.00011 -0.00037 0.00000 -0.00009 42 4ZZ -0.00118 -0.00153 -0.00011 0.00000 0.00002 43 4XY 0.00057 0.00027 0.00010 0.00000 -0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00059 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 46 4 C 1S 0.00004 0.00000 0.00009 0.00000 0.00000 47 2S -0.00074 -0.00014 -0.00112 0.00000 0.00000 48 2PX -0.00212 -0.00037 -0.00022 0.00000 0.00000 49 2PY -0.00089 -0.00099 -0.00129 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00060 0.00000 51 3S -0.00341 0.00027 -0.00577 0.00000 -0.00012 52 3PX -0.00579 -0.00030 0.00057 0.00000 0.00000 53 3PY -0.00260 -0.00277 -0.00235 0.00000 -0.00024 54 3PZ 0.00000 0.00000 0.00000 -0.00249 0.00000 55 4XX 0.00015 0.00005 0.00010 0.00000 0.00000 56 4YY -0.00001 0.00005 0.00002 0.00000 0.00000 57 4ZZ -0.00008 -0.00005 -0.00003 0.00000 0.00000 58 4XY 0.00017 0.00010 0.00013 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 61 5 H 1S 0.00009 0.00011 0.00004 0.00000 0.00000 62 2S 0.00147 0.00121 0.00091 0.00000 0.00001 63 6 H 1S -0.00039 -0.00011 -0.00014 -0.00017 0.00000 64 2S -0.00223 -0.00085 0.00001 -0.00028 0.00001 65 7 H 1S -0.00039 -0.00011 -0.00014 -0.00017 0.00000 66 2S -0.00223 -0.00085 0.00001 -0.00028 0.00001 67 8 H 1S -0.00245 -0.00410 -0.00011 -0.00019 0.00005 68 2S -0.00834 -0.01315 -0.00006 -0.00242 0.00022 69 9 H 1S -0.00245 -0.00410 -0.00011 -0.00019 0.00005 70 2S -0.00834 -0.01315 -0.00006 -0.00242 0.00022 71 10 H 1S 0.03570 0.01486 0.00668 0.03887 -0.00030 72 2S 0.01394 0.01550 0.00655 0.04053 -0.00017 73 11 H 1S 0.03570 0.01486 0.00668 0.03887 -0.00030 74 2S 0.01394 0.01550 0.00655 0.04053 -0.00017 75 12 H 1S -0.00173 -0.00085 -0.00142 0.00000 0.00001 76 2S -0.00488 -0.00326 -0.00643 0.00000 0.00029 77 13 H 1S -0.00143 -0.00014 -0.00349 -0.00074 0.00000 78 2S -0.00440 -0.00113 -0.01041 -0.00349 0.00002 79 14 H 1S -0.00143 -0.00014 -0.00349 -0.00074 0.00000 80 2S -0.00440 -0.00113 -0.01041 -0.00349 0.00002 26 27 28 29 30 26 4YY 0.00126 27 4ZZ -0.00014 0.00107 28 4XY 0.00000 0.00000 0.00093 29 4XZ 0.00000 0.00000 0.00000 0.00152 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 31 3 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 32 2S -0.00014 -0.00025 0.00087 0.00000 0.00000 33 2PX -0.00026 -0.00061 0.00153 0.00000 0.00000 34 2PY -0.00007 -0.00005 0.00003 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00114 0.00011 36 3S -0.00036 -0.00118 0.00057 0.00000 0.00000 37 3PX -0.00011 -0.00153 0.00027 0.00000 0.00000 38 3PY -0.00037 -0.00011 0.00010 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00059 0.00010 40 4XX -0.00009 0.00002 -0.00005 0.00000 0.00000 41 4YY 0.00002 -0.00001 0.00000 0.00000 0.00000 42 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00005 0.00000 0.00004 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00028 -0.00005 0.00005 0.00000 0.00000 52 3PX 0.00010 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00044 -0.00004 0.00012 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00002 -0.00002 -0.00001 0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00002 0.00002 -0.00002 -0.00001 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 68 2S -0.00014 0.00021 -0.00004 0.00033 -0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 70 2S -0.00014 0.00021 -0.00004 0.00033 -0.00001 71 10 H 1S -0.00087 0.00255 0.00056 0.00286 0.00126 72 2S -0.00150 0.00270 0.00012 0.00071 0.00031 73 11 H 1S -0.00087 0.00255 0.00056 0.00286 0.00126 74 2S -0.00150 0.00270 0.00012 0.00071 0.00031 75 12 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 76 2S -0.00011 -0.00009 0.00029 0.00000 0.00000 77 13 H 1S 0.00003 0.00000 0.00002 0.00000 0.00005 78 2S -0.00009 0.00020 0.00009 0.00004 0.00026 79 14 H 1S 0.00003 0.00000 0.00002 0.00000 0.00005 80 2S -0.00009 0.00020 0.00009 0.00004 0.00026 31 32 33 34 35 31 3 C 1S 2.05075 32 2S -0.01185 0.30615 33 2PX 0.00000 0.00000 0.38749 34 2PY 0.00000 0.00000 0.00000 0.38305 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40409 36 3S -0.03320 0.22332 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09898 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09159 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10071 40 4XX -0.00127 -0.00310 0.00000 0.00000 0.00000 41 4YY -0.00121 -0.00404 0.00000 0.00000 0.00000 42 4ZZ -0.00144 0.00015 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00015 0.00000 -0.00127 0.00000 47 2S -0.00015 0.00406 0.00000 0.02530 0.00000 48 2PX 0.00000 0.00000 0.00067 0.00000 0.00000 49 2PY -0.00122 0.02548 0.00000 0.08096 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00047 51 3S 0.00015 0.00273 0.00000 0.03528 0.00000 52 3PX 0.00000 0.00000 -0.00038 0.00000 0.00000 53 3PY -0.00167 0.02188 0.00000 0.03601 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00094 55 4XX 0.00000 -0.00025 0.00000 -0.00065 0.00000 56 4YY -0.00012 0.00259 0.00000 0.00209 0.00000 57 4ZZ 0.00000 -0.00024 0.00000 -0.00066 0.00000 58 4XY 0.00000 0.00000 0.00117 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 61 5 H 1S 0.00000 -0.00012 -0.00012 -0.00033 0.00000 62 2S 0.00012 -0.00196 -0.00178 -0.00519 0.00000 63 6 H 1S 0.00000 -0.00012 -0.00003 -0.00034 -0.00011 64 2S 0.00011 -0.00206 -0.00066 -0.00504 -0.00198 65 7 H 1S 0.00000 -0.00012 -0.00003 -0.00034 -0.00011 66 2S 0.00011 -0.00206 -0.00066 -0.00504 -0.00198 67 8 H 1S -0.00165 0.02678 0.02331 0.01029 0.06310 68 2S -0.00058 0.00996 0.01549 0.00650 0.04280 69 9 H 1S -0.00165 0.02678 0.02331 0.01029 0.06310 70 2S -0.00058 0.00996 0.01549 0.00650 0.04280 71 10 H 1S 0.00000 -0.00014 -0.00039 -0.00001 -0.00011 72 2S 0.00014 -0.00239 -0.00620 -0.00003 -0.00202 73 11 H 1S 0.00000 -0.00014 -0.00039 -0.00001 -0.00011 74 2S 0.00014 -0.00239 -0.00620 -0.00003 -0.00202 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00008 0.00015 0.00019 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 78 2S 0.00001 -0.00015 -0.00021 -0.00012 0.00008 79 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 80 2S 0.00001 -0.00015 -0.00021 -0.00012 0.00008 36 37 38 39 40 36 3S 0.26908 37 3PX 0.00000 0.07957 38 3PY 0.00000 0.00000 0.06899 39 3PZ 0.00000 0.00000 0.00000 0.07801 40 4XX -0.00174 0.00000 0.00000 0.00000 0.00083 41 4YY -0.00353 0.00000 0.00000 0.00000 -0.00010 42 4ZZ 0.00129 0.00000 0.00000 0.00000 0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00016 0.00000 -0.00176 0.00000 0.00000 47 2S 0.00150 0.00000 0.02160 0.00000 -0.00026 48 2PX 0.00000 0.00071 0.00000 0.00000 0.00000 49 2PY 0.02441 0.00000 0.03126 0.00000 -0.00074 50 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 51 3S -0.00865 0.00000 0.03133 0.00000 -0.00118 52 3PX 0.00000 -0.00071 0.00000 0.00000 0.00000 53 3PY 0.01807 0.00000 0.01408 0.00000 -0.00161 54 3PZ 0.00000 0.00000 0.00000 0.00023 0.00000 55 4XX -0.00091 0.00000 -0.00110 0.00000 0.00001 56 4YY 0.00307 0.00000 0.00123 0.00000 -0.00002 57 4ZZ -0.00077 0.00000 -0.00155 0.00000 0.00000 58 4XY 0.00000 0.00069 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00074 0.00000 61 5 H 1S -0.00173 -0.00085 -0.00142 0.00000 0.00001 62 2S -0.00488 -0.00326 -0.00643 0.00000 0.00029 63 6 H 1S -0.00143 -0.00014 -0.00349 -0.00074 0.00000 64 2S -0.00440 -0.00113 -0.01041 -0.00349 0.00002 65 7 H 1S -0.00143 -0.00014 -0.00349 -0.00074 0.00000 66 2S -0.00440 -0.00113 -0.01041 -0.00349 0.00002 67 8 H 1S 0.03570 0.01486 0.00668 0.03887 -0.00030 68 2S 0.01394 0.01550 0.00655 0.04053 -0.00017 69 9 H 1S 0.03570 0.01486 0.00668 0.03887 -0.00030 70 2S 0.01394 0.01550 0.00655 0.04053 -0.00017 71 10 H 1S -0.00245 -0.00410 -0.00011 -0.00019 0.00005 72 2S -0.00834 -0.01315 -0.00006 -0.00242 0.00022 73 11 H 1S -0.00245 -0.00410 -0.00011 -0.00019 0.00005 74 2S -0.00834 -0.01315 -0.00006 -0.00242 0.00022 75 12 H 1S 0.00009 0.00011 0.00004 0.00000 0.00000 76 2S 0.00147 0.00121 0.00091 0.00000 0.00001 77 13 H 1S -0.00039 -0.00011 -0.00014 -0.00017 0.00000 78 2S -0.00223 -0.00085 0.00001 -0.00028 0.00001 79 14 H 1S -0.00039 -0.00011 -0.00014 -0.00017 0.00000 80 2S -0.00223 -0.00085 0.00001 -0.00028 0.00001 41 42 43 44 45 41 4YY 0.00126 42 4ZZ -0.00014 0.00107 43 4XY 0.00000 0.00000 0.00093 44 4XZ 0.00000 0.00000 0.00000 0.00152 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 46 4 C 1S -0.00013 0.00000 0.00000 0.00000 0.00000 47 2S 0.00276 -0.00025 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00118 0.00000 0.00000 49 2PY 0.00241 -0.00061 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00124 51 3S 0.00405 -0.00120 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00078 0.00000 0.00000 53 3PY 0.00177 -0.00139 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00076 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00005 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00015 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 61 5 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 62 2S -0.00011 -0.00009 0.00029 0.00000 0.00000 63 6 H 1S 0.00003 0.00000 0.00002 0.00000 0.00005 64 2S -0.00009 0.00020 0.00009 0.00004 0.00026 65 7 H 1S 0.00003 0.00000 0.00002 0.00000 0.00005 66 2S -0.00009 0.00020 0.00009 0.00004 0.00026 67 8 H 1S -0.00087 0.00255 0.00056 0.00286 0.00126 68 2S -0.00150 0.00270 0.00012 0.00071 0.00031 69 9 H 1S -0.00087 0.00255 0.00056 0.00286 0.00126 70 2S -0.00150 0.00270 0.00012 0.00071 0.00031 71 10 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 72 2S -0.00014 0.00021 -0.00004 0.00033 -0.00001 73 11 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 74 2S -0.00014 0.00021 -0.00004 0.00033 -0.00001 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00002 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00002 0.00002 -0.00002 -0.00001 0.00001 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S -0.00002 0.00002 -0.00002 -0.00001 0.00001 46 47 48 49 50 46 4 C 1S 2.05066 47 2S -0.01168 0.30025 48 2PX 0.00000 0.00000 0.40100 49 2PY 0.00000 0.00000 0.00000 0.38398 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40018 51 3S -0.03297 0.22709 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10526 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10372 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10684 55 4XX -0.00147 0.00020 0.00000 0.00000 0.00000 56 4YY -0.00129 -0.00352 0.00000 0.00000 0.00000 57 4ZZ -0.00147 0.00009 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00169 0.02757 0.08454 0.01219 0.00000 62 2S -0.00074 0.01211 0.05448 0.00799 0.00000 63 6 H 1S -0.00168 0.02723 0.02129 0.01164 0.06330 64 2S -0.00069 0.01171 0.01365 0.00744 0.04080 65 7 H 1S -0.00168 0.02723 0.02129 0.01164 0.06330 66 2S -0.00069 0.01171 0.01365 0.00744 0.04080 67 8 H 1S 0.00000 -0.00014 -0.00004 -0.00035 -0.00010 68 2S 0.00014 -0.00229 -0.00052 -0.00524 -0.00165 69 9 H 1S 0.00000 -0.00014 -0.00004 -0.00035 -0.00010 70 2S 0.00014 -0.00229 -0.00052 -0.00524 -0.00165 71 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 72 2S 0.00001 -0.00017 0.00015 -0.00037 0.00007 73 11 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 74 2S 0.00001 -0.00017 0.00015 -0.00037 0.00007 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.27797 52 3PX 0.00000 0.08561 53 3PY 0.00000 0.00000 0.08830 54 3PZ 0.00000 0.00000 0.00000 0.08857 55 4XX 0.00031 0.00000 0.00000 0.00000 0.00113 56 4YY -0.00224 0.00000 0.00000 0.00000 -0.00010 57 4ZZ 0.00075 0.00000 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.03227 0.05469 0.00865 0.00000 0.00525 62 2S 0.00871 0.05478 0.00894 0.00000 0.00474 63 6 H 1S 0.03499 0.01401 0.00767 0.04171 -0.00040 64 2S 0.01359 0.01420 0.00760 0.04156 -0.00082 65 7 H 1S 0.03499 0.01401 0.00767 0.04171 -0.00040 66 2S 0.01359 0.01420 0.00760 0.04156 -0.00082 67 8 H 1S -0.00257 -0.00036 -0.00336 -0.00046 0.00000 68 2S -0.00830 -0.00126 -0.01018 -0.00244 0.00000 69 9 H 1S -0.00257 -0.00036 -0.00336 -0.00046 0.00000 70 2S -0.00830 -0.00126 -0.01018 -0.00244 0.00000 71 10 H 1S -0.00034 -0.00003 -0.00015 -0.00022 0.00000 72 2S -0.00170 0.00100 -0.00081 -0.00040 0.00001 73 11 H 1S -0.00034 -0.00003 -0.00015 -0.00022 0.00000 74 2S -0.00170 0.00100 -0.00081 -0.00040 0.00001 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00004 0.00000 -0.00011 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00002 0.00001 0.00003 0.00001 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S -0.00002 0.00001 0.00003 0.00001 0.00000 56 57 58 59 60 56 4YY 0.00095 57 4ZZ -0.00009 0.00112 58 4XY 0.00000 0.00000 0.00095 59 4XZ 0.00000 0.00000 0.00000 0.00092 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 61 5 H 1S -0.00076 -0.00084 0.00207 0.00000 0.00000 62 2S -0.00118 -0.00239 0.00047 0.00000 0.00000 63 6 H 1S -0.00074 0.00263 0.00051 0.00226 0.00153 64 2S -0.00113 0.00269 0.00012 0.00050 0.00036 65 7 H 1S -0.00074 0.00263 0.00051 0.00226 0.00153 66 2S -0.00113 0.00269 0.00012 0.00050 0.00036 67 8 H 1S 0.00003 0.00000 0.00002 0.00001 0.00006 68 2S -0.00005 0.00020 0.00009 0.00004 0.00028 69 9 H 1S 0.00003 0.00000 0.00002 0.00001 0.00006 70 2S -0.00005 0.00020 0.00009 0.00004 0.00028 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00002 0.00002 -0.00003 0.00001 -0.00001 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00002 0.00002 -0.00003 0.00001 -0.00001 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21205 62 2S 0.11018 0.14646 63 6 H 1S -0.00042 -0.00644 0.21180 64 2S -0.00650 -0.01806 0.11010 0.14803 65 7 H 1S -0.00042 -0.00644 -0.00043 -0.00666 0.21180 66 2S -0.00650 -0.01806 -0.00666 -0.01919 0.11010 67 8 H 1S -0.00001 -0.00043 0.00000 0.00042 -0.00001 68 2S -0.00046 -0.00186 0.00037 0.00450 -0.00058 69 9 H 1S -0.00001 -0.00043 -0.00001 -0.00060 0.00000 70 2S -0.00046 -0.00186 -0.00058 -0.00333 0.00037 71 10 H 1S 0.00000 0.00001 0.00000 0.00040 0.00000 72 2S 0.00000 -0.00004 0.00038 0.00421 -0.00002 73 11 H 1S 0.00000 0.00001 0.00000 -0.00002 0.00000 74 2S 0.00000 -0.00004 -0.00002 -0.00038 0.00038 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00001 0.00000 66 67 68 69 70 66 2S 0.14803 67 8 H 1S -0.00060 0.21487 68 2S -0.00333 0.11659 0.16612 69 9 H 1S 0.00042 -0.00049 -0.00786 0.21487 70 2S 0.00450 -0.00786 -0.02426 0.11659 0.16612 71 10 H 1S -0.00002 0.00000 0.00044 -0.00001 -0.00070 72 2S -0.00038 0.00044 0.00518 -0.00070 -0.00419 73 11 H 1S 0.00040 -0.00001 -0.00070 0.00000 0.00044 74 2S 0.00421 -0.00070 -0.00419 0.00044 0.00518 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00001 -0.00004 0.00001 -0.00004 77 13 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00038 78 2S 0.00001 -0.00002 -0.00038 0.00040 0.00421 79 14 H 1S 0.00000 0.00000 0.00038 0.00000 -0.00002 80 2S 0.00000 0.00040 0.00421 -0.00002 -0.00038 71 72 73 74 75 71 10 H 1S 0.21487 72 2S 0.11659 0.16612 73 11 H 1S -0.00049 -0.00786 0.21487 74 2S -0.00786 -0.02426 0.11659 0.16612 75 12 H 1S -0.00001 -0.00046 -0.00001 -0.00046 0.21205 76 2S -0.00043 -0.00186 -0.00043 -0.00186 0.11018 77 13 H 1S -0.00001 -0.00058 0.00000 0.00037 -0.00042 78 2S -0.00060 -0.00333 0.00042 0.00450 -0.00650 79 14 H 1S 0.00000 0.00037 -0.00001 -0.00058 -0.00042 80 2S 0.00042 0.00450 -0.00060 -0.00333 -0.00650 76 77 78 79 80 76 2S 0.14646 77 13 H 1S -0.00644 0.21180 78 2S -0.01806 0.11010 0.14803 79 14 H 1S -0.00644 -0.00043 -0.00666 0.21180 80 2S -0.01806 -0.00666 -0.01919 0.11010 0.14803 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67725 3 2PX 0.71408 4 2PY 0.69260 5 2PZ 0.71301 6 3S 0.63470 7 3PX 0.34878 8 3PY 0.28769 9 3PZ 0.35375 10 4XX 0.00501 11 4YY -0.00320 12 4ZZ 0.00481 13 4XY 0.00711 14 4XZ 0.00656 15 4YZ 0.00723 16 2 C 1S 1.99207 17 2S 0.68051 18 2PX 0.69419 19 2PY 0.68946 20 2PZ 0.71434 21 3S 0.59184 22 3PX 0.27485 23 3PY 0.24917 24 3PZ 0.32828 25 4XX -0.00282 26 4YY -0.00275 27 4ZZ 0.00497 28 4XY 0.00803 29 4XZ 0.01109 30 4YZ 0.00667 31 3 C 1S 1.99207 32 2S 0.68051 33 2PX 0.69419 34 2PY 0.68946 35 2PZ 0.71434 36 3S 0.59184 37 3PX 0.27485 38 3PY 0.24917 39 3PZ 0.32828 40 4XX -0.00282 41 4YY -0.00275 42 4ZZ 0.00497 43 4XY 0.00803 44 4XZ 0.01109 45 4YZ 0.00667 46 4 C 1S 1.99188 47 2S 0.67725 48 2PX 0.71408 49 2PY 0.69260 50 2PZ 0.71301 51 3S 0.63470 52 3PX 0.34878 53 3PY 0.28769 54 3PZ 0.35375 55 4XX 0.00501 56 4YY -0.00320 57 4ZZ 0.00481 58 4XY 0.00711 59 4XZ 0.00656 60 4YZ 0.00723 61 5 H 1S 0.52712 62 2S 0.33177 63 6 H 1S 0.52693 64 2S 0.33222 65 7 H 1S 0.52693 66 2S 0.33222 67 8 H 1S 0.53119 68 2S 0.33963 69 9 H 1S 0.53119 70 2S 0.33963 71 10 H 1S 0.53119 72 2S 0.33963 73 11 H 1S 0.53119 74 2S 0.33963 75 12 H 1S 0.52712 76 2S 0.33177 77 13 H 1S 0.52693 78 2S 0.33222 79 14 H 1S 0.52693 80 2S 0.33222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061309 0.375133 -0.043176 0.004041 -0.000154 0.000034 2 C 0.375133 4.942527 0.396388 -0.043176 0.004234 -0.004587 3 C -0.043176 0.396388 4.942527 0.375133 -0.027472 -0.034853 4 C 0.004041 -0.043176 0.375133 5.061309 0.371847 0.377548 5 H -0.000154 0.004234 -0.027472 0.371847 0.578869 -0.031424 6 H 0.000034 -0.004587 -0.034853 0.377548 -0.031424 0.580028 7 H 0.000034 -0.004587 -0.034853 0.377548 -0.031424 -0.032950 8 H -0.002989 -0.041249 0.376817 -0.038459 -0.002755 0.005288 9 H -0.002989 -0.041249 0.376817 -0.038459 -0.002755 -0.004517 10 H -0.038459 0.376817 -0.041249 -0.002989 -0.000039 0.004986 11 H -0.038459 0.376817 -0.041249 -0.002989 -0.000039 -0.000411 12 H 0.371847 -0.027472 0.004234 -0.000154 0.000002 0.000001 13 H 0.377548 -0.034853 -0.004587 0.000034 0.000001 0.000001 14 H 0.377548 -0.034853 -0.004587 0.000034 0.000001 0.000007 7 8 9 10 11 12 1 C 0.000034 -0.002989 -0.002989 -0.038459 -0.038459 0.371847 2 C -0.004587 -0.041249 -0.041249 0.376817 0.376817 -0.027472 3 C -0.034853 0.376817 0.376817 -0.041249 -0.041249 0.004234 4 C 0.377548 -0.038459 -0.038459 -0.002989 -0.002989 -0.000154 5 H -0.031424 -0.002755 -0.002755 -0.000039 -0.000039 0.000002 6 H -0.032950 0.005288 -0.004517 0.004986 -0.000411 0.000001 7 H 0.580028 -0.004517 0.005288 -0.000411 0.004986 0.000001 8 H -0.004517 0.614175 -0.040473 0.006058 -0.005606 -0.000039 9 H 0.005288 -0.040473 0.614175 -0.005606 0.006058 -0.000039 10 H -0.000411 0.006058 -0.005606 0.614175 -0.040473 -0.002755 11 H 0.004986 -0.005606 0.006058 -0.040473 0.614175 -0.002755 12 H 0.000001 -0.000039 -0.000039 -0.002755 -0.002755 0.578869 13 H 0.000007 -0.000411 0.004986 -0.004517 0.005288 -0.031424 14 H 0.000001 0.004986 -0.000411 0.005288 -0.004517 -0.031424 13 14 1 C 0.377548 0.377548 2 C -0.034853 -0.034853 3 C -0.004587 -0.004587 4 C 0.000034 0.000034 5 H 0.000001 0.000001 6 H 0.000001 0.000007 7 H 0.000007 0.000001 8 H -0.000411 0.004986 9 H 0.004986 -0.000411 10 H -0.004517 0.005288 11 H 0.005288 -0.004517 12 H -0.031424 -0.031424 13 H 0.580028 -0.032950 14 H -0.032950 0.580028 Mulliken charges: 1 1 C -0.441268 2 C -0.239889 3 C -0.239889 4 C -0.441268 5 H 0.141107 6 H 0.140850 7 H 0.140850 8 H 0.129175 9 H 0.129175 10 H 0.129175 11 H 0.129175 12 H 0.141107 13 H 0.140850 14 H 0.140850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018462 2 C 0.018462 3 C 0.018462 4 C -0.018462 Electronic spatial extent (au): = 427.1604 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= -28.1399 YY= -28.8781 ZZ= -27.7480 XY= 0.0445 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1154 YY= -0.6227 ZZ= 0.5074 XY= 0.0445 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.5648 YYYY= -395.3173 ZZZZ= -56.3222 XXXY= 64.0294 XXXZ= 0.0000 YYYX= 69.1162 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.0542 XXZZ= -34.0244 YYZZ= -71.9092 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 24.4479 N-N= 1.301392275792D+02 E-N=-6.256392983635D+02 KE= 1.567995664270D+02 Symmetry AG KE= 7.595099423657D+01 Symmetry BG KE= 4.003485470805D+00 Symmetry AU KE= 3.825226776029D+00 Symmetry BU KE= 7.301985994364D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.176002 15.882469 2 (BU)--O -10.175791 15.887892 3 (BU)--O -10.170023 15.883204 4 (AG)--O -10.170021 15.882244 5 (AG)--O -0.787136 1.313877 6 (BU)--O -0.718063 1.345530 7 (AG)--O -0.625711 1.365235 8 (BU)--O -0.571490 1.219373 9 (AU)--O -0.462775 0.850906 10 (AG)--O -0.420804 0.988622 11 (BU)--O -0.413300 1.076604 12 (BG)--O -0.406274 0.959037 13 (BU)--O -0.364329 1.097327 14 (AU)--O -0.346894 1.061707 15 (AG)--O -0.328598 1.264707 16 (BG)--O -0.319211 1.042706 17 (AG)--O -0.317587 1.278343 18 (AG)--V 0.094893 0.875298 19 (BU)--V 0.120757 1.009335 20 (AU)--V 0.135753 0.861407 21 (BU)--V 0.145720 0.907240 22 (AG)--V 0.170841 0.914418 23 (BU)--V 0.183808 1.163753 24 (AG)--V 0.184793 1.123642 25 (BG)--V 0.187529 0.933669 26 (BG)--V 0.198511 0.955566 27 (AU)--V 0.198864 0.894819 28 (BU)--V 0.246969 1.615893 29 (AG)--V 0.256992 1.229601 30 (BU)--V 0.262813 1.405346 31 (BU)--V 0.497415 1.737935 32 (AG)--V 0.504777 1.640095 33 (AU)--V 0.555209 1.590077 34 (AG)--V 0.556297 1.729093 35 (BG)--V 0.556837 1.612491 36 (BU)--V 0.622537 2.065267 37 (AG)--V 0.653910 2.770214 38 (AU)--V 0.654024 1.911551 39 (BU)--V 0.697341 2.630575 40 (BU)--V 0.763692 2.390516 41 (BG)--V 0.793335 2.661487 42 (AG)--V 0.859537 2.570597 43 (AU)--V 0.860850 2.586379 44 (AG)--V 0.893450 2.445271 45 (BU)--V 0.905780 2.583150 46 (BG)--V 0.914101 2.561429 47 (AU)--V 0.923499 2.467176 48 (AG)--V 0.926482 2.269895 49 (BU)--V 0.953453 2.762935 50 (BU)--V 0.966418 2.642897 51 (AG)--V 0.989299 2.709608 52 (AG)--V 1.018020 1.948233 53 (BG)--V 1.024204 2.133884 54 (BU)--V 1.363041 2.335989 55 (AU)--V 1.434701 2.574151 56 (AG)--V 1.446257 2.359374 57 (BU)--V 1.466766 2.628429 58 (AG)--V 1.624557 2.824532 59 (BU)--V 1.669497 2.638460 60 (BG)--V 1.843780 2.974553 61 (BU)--V 1.881228 3.145820 62 (AG)--V 1.902589 3.303163 63 (AU)--V 1.961309 3.146315 64 (AG)--V 1.962148 3.310237 65 (BU)--V 2.012746 3.356583 66 (BG)--V 2.065852 3.299143 67 (AG)--V 2.158881 3.519120 68 (BG)--V 2.258021 3.582503 69 (AU)--V 2.259290 3.623266 70 (BU)--V 2.295434 3.648430 71 (BG)--V 2.387597 3.731363 72 (AU)--V 2.400593 3.742276 73 (AG)--V 2.402201 3.779644 74 (BU)--V 2.548061 4.173890 75 (AG)--V 2.676105 4.213430 76 (BU)--V 2.744379 4.326578 77 (AG)--V 4.127219 10.172190 78 (BU)--V 4.239054 10.276266 79 (AG)--V 4.361456 10.295919 80 (BU)--V 4.509241 10.362722 Total kinetic energy from orbitals= 1.567995664270D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Butane Storage needed: 19882 in NPA, 26051 in NBO ( 33553312 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.04108 2 C 1 S Val( 2S) 1.10172 -0.24681 3 C 1 S Ryd( 3S) 0.00032 1.26974 4 C 1 S Ryd( 4S) 0.00001 4.24013 5 C 1 px Val( 2p) 1.24084 -0.07139 6 C 1 px Ryd( 3p) 0.00190 0.70485 7 C 1 py Val( 2p) 1.08643 -0.05981 8 C 1 py Ryd( 3p) 0.00084 0.56054 9 C 1 pz Val( 2p) 1.23756 -0.07116 10 C 1 pz Ryd( 3p) 0.00103 0.65017 11 C 1 dxy Ryd( 3d) 0.00066 1.96160 12 C 1 dxz Ryd( 3d) 0.00070 2.05624 13 C 1 dyz Ryd( 3d) 0.00066 1.97121 14 C 1 dx2y2 Ryd( 3d) 0.00065 2.20607 15 C 1 dz2 Ryd( 3d) 0.00064 2.10435 16 C 2 S Cor( 1S) 1.99935 -10.04156 17 C 2 S Val( 2S) 1.03714 -0.22671 18 C 2 S Ryd( 3S) 0.00089 1.36362 19 C 2 S Ryd( 4S) 0.00002 4.29276 20 C 2 px Val( 2p) 1.10843 -0.06000 21 C 2 px Ryd( 3p) 0.00100 0.61280 22 C 2 py Val( 2p) 1.06548 -0.05947 23 C 2 py Ryd( 3p) 0.00191 0.70547 24 C 2 pz Val( 2p) 1.23480 -0.06811 25 C 2 pz Ryd( 3p) 0.00259 0.79115 26 C 2 dxy Ryd( 3d) 0.00062 2.04469 27 C 2 dxz Ryd( 3d) 0.00109 2.11161 28 C 2 dyz Ryd( 3d) 0.00061 1.98347 29 C 2 dx2y2 Ryd( 3d) 0.00066 2.25455 30 C 2 dz2 Ryd( 3d) 0.00057 2.12853 31 C 3 S Cor( 1S) 1.99935 -10.04156 32 C 3 S Val( 2S) 1.03714 -0.22671 33 C 3 S Ryd( 3S) 0.00089 1.36362 34 C 3 S Ryd( 4S) 0.00002 4.29276 35 C 3 px Val( 2p) 1.10843 -0.06000 36 C 3 px Ryd( 3p) 0.00100 0.61280 37 C 3 py Val( 2p) 1.06548 -0.05947 38 C 3 py Ryd( 3p) 0.00191 0.70547 39 C 3 pz Val( 2p) 1.23480 -0.06811 40 C 3 pz Ryd( 3p) 0.00259 0.79115 41 C 3 dxy Ryd( 3d) 0.00062 2.04469 42 C 3 dxz Ryd( 3d) 0.00109 2.11161 43 C 3 dyz Ryd( 3d) 0.00061 1.98347 44 C 3 dx2y2 Ryd( 3d) 0.00066 2.25455 45 C 3 dz2 Ryd( 3d) 0.00057 2.12853 46 C 4 S Cor( 1S) 1.99947 -10.04108 47 C 4 S Val( 2S) 1.10172 -0.24681 48 C 4 S Ryd( 3S) 0.00032 1.26974 49 C 4 S Ryd( 4S) 0.00001 4.24013 50 C 4 px Val( 2p) 1.24084 -0.07139 51 C 4 px Ryd( 3p) 0.00190 0.70485 52 C 4 py Val( 2p) 1.08643 -0.05981 53 C 4 py Ryd( 3p) 0.00084 0.56054 54 C 4 pz Val( 2p) 1.23756 -0.07116 55 C 4 pz Ryd( 3p) 0.00103 0.65017 56 C 4 dxy Ryd( 3d) 0.00066 1.96160 57 C 4 dxz Ryd( 3d) 0.00070 2.05624 58 C 4 dyz Ryd( 3d) 0.00066 1.97121 59 C 4 dx2y2 Ryd( 3d) 0.00065 2.20607 60 C 4 dz2 Ryd( 3d) 0.00064 2.10435 61 H 5 S Val( 1S) 0.76820 0.09549 62 H 5 S Ryd( 2S) 0.00083 0.65146 63 H 6 S Val( 1S) 0.77515 0.09078 64 H 6 S Ryd( 2S) 0.00110 0.66395 65 H 7 S Val( 1S) 0.77515 0.09078 66 H 7 S Ryd( 2S) 0.00110 0.66395 67 H 8 S Val( 1S) 0.77325 0.09418 68 H 8 S Ryd( 2S) 0.00168 0.67056 69 H 9 S Val( 1S) 0.77325 0.09418 70 H 9 S Ryd( 2S) 0.00168 0.67056 71 H 10 S Val( 1S) 0.77325 0.09418 72 H 10 S Ryd( 2S) 0.00168 0.67056 73 H 11 S Val( 1S) 0.77325 0.09418 74 H 11 S Ryd( 2S) 0.00168 0.67056 75 H 12 S Val( 1S) 0.76820 0.09549 76 H 12 S Ryd( 2S) 0.00083 0.65146 77 H 13 S Val( 1S) 0.77515 0.09078 78 H 13 S Ryd( 2S) 0.00110 0.66395 79 H 14 S Val( 1S) 0.77515 0.09078 80 H 14 S Ryd( 2S) 0.00110 0.66395 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67343 1.99947 4.66655 0.00742 6.67343 C 2 -0.45515 1.99935 4.44586 0.00994 6.45515 C 3 -0.45515 1.99935 4.44586 0.00994 6.45515 C 4 -0.67343 1.99947 4.66655 0.00742 6.67343 H 5 0.23097 0.00000 0.76820 0.00083 0.76903 H 6 0.22374 0.00000 0.77515 0.00110 0.77626 H 7 0.22374 0.00000 0.77515 0.00110 0.77626 H 8 0.22507 0.00000 0.77325 0.00168 0.77493 H 9 0.22507 0.00000 0.77325 0.00168 0.77493 H 10 0.22507 0.00000 0.77325 0.00168 0.77493 H 11 0.22507 0.00000 0.77325 0.00168 0.77493 H 12 0.23097 0.00000 0.76820 0.00083 0.76903 H 13 0.22374 0.00000 0.77515 0.00110 0.77626 H 14 0.22374 0.00000 0.77515 0.00110 0.77626 ======================================================================= * Total * 0.00000 7.99764 25.95483 0.04754 34.00000 Natural Population -------------------------------------------------------- Core 7.99764 ( 99.9704% of 8) Valence 25.95483 ( 99.8263% of 26) Natural Minimal Basis 33.95246 ( 99.8602% of 34) Natural Rydberg Basis 0.04754 ( 0.1398% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.56) C 2 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 3 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 4 [core]2S( 1.10)2p( 3.56) H 5 1S( 0.77) H 6 1S( 0.78) H 7 1S( 0.78) H 8 1S( 0.77) H 9 1S( 0.77) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.78) H 14 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.83695 0.16305 4 13 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99763 ( 99.970% of 8) Valence Lewis 25.83931 ( 99.382% of 26) ================== ============================ Total Lewis 33.83695 ( 99.520% of 34) ----------------------------------------------------- Valence non-Lewis 0.12973 ( 0.382% of 34) Rydberg non-Lewis 0.03333 ( 0.098% of 34) ================== ============================ Total non-Lewis 0.16305 ( 0.480% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99078) BD ( 1) C 1 - C 2 ( 49.80%) 0.7057* C 1 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0003 -0.5337 0.0103 -0.0020 0.0020 0.0106 0.8453 0.0066 0.0000 0.0000 0.0003 0.0000 0.0000 0.0168 0.0097 ( 50.20%) 0.7085* C 2 s( 27.12%)p 2.69( 72.84%)d 0.00( 0.04%) -0.0001 -0.5206 0.0143 -0.0009 -0.0071 0.0122 -0.8533 -0.0075 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0175 0.0094 2. (1.99053) BD ( 1) C 1 - H 12 ( 61.56%) 0.7846* C 1 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) 0.0000 -0.4904 -0.0009 0.0006 0.8136 -0.0093 -0.3112 -0.0084 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0163 0.0121 ( 38.44%) 0.6200* H 12 s(100.00%) -1.0000 -0.0003 3. (1.99110) BD ( 1) C 1 - H 13 ( 61.32%) 0.7831* C 1 s( 23.72%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 0.4870 0.0039 -0.0006 0.4105 -0.0054 0.3063 0.0132 0.7068 -0.0044 0.0075 0.0166 0.0129 0.0024 0.0121 ( 38.68%) 0.6220* H 13 s(100.00%) 1.0000 0.0013 4. (1.99110) BD ( 1) C 1 - H 14 ( 61.32%) 0.7831* C 1 s( 23.72%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 0.4870 0.0039 -0.0006 0.4105 -0.0054 0.3063 0.0132 -0.7068 0.0044 0.0075 -0.0166 -0.0129 0.0024 0.0121 ( 38.68%) 0.6220* H 14 s(100.00%) 1.0000 0.0013 5. (1.98597) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) 0.0002 0.5239 -0.0083 0.0013 0.7866 0.0036 -0.3260 -0.0028 0.0000 0.0000 -0.0123 0.0000 0.0000 0.0122 -0.0096 ( 50.00%) 0.7071* C 3 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) 0.0002 0.5239 -0.0083 0.0013 -0.7866 -0.0036 0.3260 0.0028 0.0000 0.0000 -0.0123 0.0000 0.0000 0.0122 -0.0096 6. (1.98158) BD ( 1) C 2 - H 10 ( 61.43%) 0.7838* C 2 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) 0.0001 -0.4767 -0.0096 0.0010 0.4360 0.0068 0.2869 -0.0010 -0.7066 0.0131 -0.0077 0.0182 0.0120 -0.0032 -0.0122 ( 38.57%) 0.6210* H 10 s(100.00%) -1.0000 -0.0027 7. (1.98158) BD ( 1) C 2 - H 11 ( 61.43%) 0.7838* C 2 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) 0.0001 -0.4767 -0.0096 0.0010 0.4360 0.0068 0.2869 -0.0010 0.7066 -0.0131 -0.0077 -0.0182 -0.0120 -0.0032 -0.0122 ( 38.57%) 0.6210* H 11 s(100.00%) -1.0000 -0.0027 8. (1.99078) BD ( 1) C 3 - C 4 ( 50.20%) 0.7085* C 3 s( 27.12%)p 2.69( 72.84%)d 0.00( 0.04%) 0.0001 0.5206 -0.0143 0.0009 -0.0071 0.0122 -0.8533 -0.0075 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0175 -0.0094 ( 49.80%) 0.7057* C 4 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0003 0.5337 -0.0103 0.0020 0.0020 0.0106 0.8453 0.0066 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0168 -0.0097 9. (1.98158) BD ( 1) C 3 - H 8 ( 61.43%) 0.7838* C 3 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) -0.0001 0.4767 0.0096 -0.0010 0.4360 0.0068 0.2869 -0.0010 -0.7066 0.0131 0.0077 -0.0182 -0.0120 0.0032 0.0122 ( 38.57%) 0.6210* H 8 s(100.00%) 1.0000 0.0027 10. (1.98158) BD ( 1) C 3 - H 9 ( 61.43%) 0.7838* C 3 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) -0.0001 0.4767 0.0096 -0.0010 0.4360 0.0068 0.2869 -0.0010 0.7066 -0.0131 0.0077 0.0182 0.0120 0.0032 0.0122 ( 38.57%) 0.6210* H 9 s(100.00%) 1.0000 0.0027 11. (1.99053) BD ( 1) C 4 - H 5 ( 61.56%) 0.7846* C 4 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) 0.0000 0.4904 0.0009 -0.0006 0.8136 -0.0093 -0.3112 -0.0084 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0163 -0.0121 ( 38.44%) 0.6200* H 5 s(100.00%) 1.0000 0.0003 12. (1.99110) BD ( 1) C 4 - H 6 ( 61.32%) 0.7831* C 4 s( 23.72%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 0.4870 0.0039 -0.0006 -0.4105 0.0054 -0.3063 -0.0132 0.7068 -0.0044 0.0075 -0.0166 -0.0129 0.0024 0.0121 ( 38.68%) 0.6220* H 6 s(100.00%) 1.0000 0.0013 13. (1.99110) BD ( 1) C 4 - H 7 ( 61.32%) 0.7831* C 4 s( 23.72%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 0.4870 0.0039 -0.0006 -0.4105 0.0054 -0.3063 -0.0132 -0.7068 0.0044 0.0075 0.0166 0.0129 0.0024 0.0121 ( 38.68%) 0.6220* H 7 s(100.00%) 1.0000 0.0013 14. (1.99947) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99935) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99935) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99947) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.00202) RY*( 1) C 1 s( 1.84%)p45.95( 84.68%)d 7.31( 13.47%) 0.0000 -0.0080 0.1352 0.0099 -0.0205 -0.8997 0.0028 0.1920 0.0000 0.0000 0.3564 0.0000 0.0000 -0.0380 0.0793 19. (0.00132) RY*( 2) C 1 s( 0.00%)p 1.00( 76.32%)d 0.31( 23.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 0.8734 0.0000 -0.1520 -0.4623 0.0000 0.0000 20. (0.00026) RY*( 3) C 1 s( 15.99%)p 5.19( 83.04%)d 0.06( 0.97%) 0.0000 -0.0101 0.3968 -0.0486 -0.0006 0.2112 -0.0210 0.8862 0.0000 0.0000 -0.0972 0.0000 0.0000 -0.0019 0.0166 21. (0.00014) RY*( 4) C 1 s( 75.47%)p 0.19( 14.60%)d 0.13( 9.93%) 0.0000 0.0055 0.8323 0.2489 0.0050 -0.0796 -0.0021 -0.3737 0.0000 0.0000 -0.3133 0.0000 0.0000 0.0140 -0.0313 22. (0.00001) RY*( 5) C 1 s( 1.85%)p 0.14( 0.26%)d53.03( 97.90%) 23. (0.00001) RY*( 6) C 1 s( 8.94%)p 1.66( 14.81%)d 8.53( 76.25%) 24. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 3.00%)d32.32( 97.00%) 25. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 20.77%)d 3.81( 79.23%) 26. (0.00000) RY*( 9) C 1 s( 95.91%)p 0.02( 2.08%)d 0.02( 2.01%) 27. (0.00000) RY*(10) C 1 s( 0.01%)p57.83( 0.66%)d99.99( 99.33%) 28. (0.00269) RY*( 1) C 2 s( 0.00%)p 1.00( 86.25%)d 0.16( 13.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0287 0.9283 0.0000 0.3122 0.2000 0.0000 0.0000 29. (0.00220) RY*( 2) C 2 s( 9.90%)p 8.09( 80.10%)d 1.01( 10.00%) 0.0000 -0.0018 0.3127 0.0352 0.0097 0.0725 0.0050 0.8920 0.0000 0.0000 0.1983 0.0000 0.0000 0.2342 0.0762 30. (0.00099) RY*( 3) C 2 s( 5.48%)p13.36( 73.16%)d 3.90( 21.37%) 0.0000 0.0097 0.2317 0.0312 0.0053 0.8196 0.0117 -0.2442 0.0000 0.0000 0.4452 0.0000 0.0000 -0.0517 0.1131 31. (0.00025) RY*( 4) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0048 0.0000 -0.5494 0.8355 0.0000 0.0000 32. (0.00018) RY*( 5) C 2 s( 77.34%)p 0.28( 21.81%)d 0.01( 0.85%) 0.0000 -0.0009 0.8792 0.0216 0.0178 -0.3699 0.0123 -0.2842 0.0000 0.0000 0.0428 0.0000 0.0000 -0.0405 0.0709 33. (0.00011) RY*( 6) C 2 s( 13.90%)p 1.22( 16.94%)d 4.97( 69.15%) 0.0000 0.0059 0.2432 0.2826 -0.0154 0.3949 -0.0009 0.1153 0.0000 0.0000 -0.7775 0.0000 0.0000 -0.1983 -0.2183 34. (0.00006) RY*( 7) C 2 s( 1.76%)p 3.34( 5.90%)d52.35( 92.34%) 35. (0.00000) RY*( 8) C 2 s( 90.74%)p 0.02( 2.20%)d 0.08( 7.06%) 36. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 13.84%)d 6.23( 86.16%) 37. (0.00000) RY*(10) C 2 s( 0.84%)p 0.05( 0.05%)d99.99( 99.11%) 38. (0.00269) RY*( 1) C 3 s( 0.00%)p 1.00( 86.25%)d 0.16( 13.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0287 0.9283 0.0000 -0.3122 -0.2000 0.0000 0.0000 39. (0.00220) RY*( 2) C 3 s( 9.90%)p 8.09( 80.10%)d 1.01( 10.00%) 0.0000 -0.0018 0.3127 0.0352 -0.0097 -0.0725 -0.0050 -0.8920 0.0000 0.0000 0.1983 0.0000 0.0000 0.2342 0.0762 40. (0.00099) RY*( 3) C 3 s( 5.48%)p13.36( 73.16%)d 3.90( 21.37%) 0.0000 0.0097 0.2317 0.0312 -0.0053 -0.8196 -0.0117 0.2442 0.0000 0.0000 0.4452 0.0000 0.0000 -0.0517 0.1131 41. (0.00025) RY*( 4) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0048 0.0000 -0.5494 0.8355 0.0000 0.0000 42. (0.00018) RY*( 5) C 3 s( 77.34%)p 0.28( 21.81%)d 0.01( 0.85%) 0.0000 -0.0009 0.8792 0.0216 -0.0178 0.3699 -0.0123 0.2842 0.0000 0.0000 0.0428 0.0000 0.0000 -0.0405 0.0709 43. (0.00011) RY*( 6) C 3 s( 13.90%)p 1.22( 16.94%)d 4.97( 69.15%) 0.0000 0.0059 0.2432 0.2826 0.0154 -0.3949 0.0009 -0.1153 0.0000 0.0000 -0.7775 0.0000 0.0000 -0.1983 -0.2183 44. (0.00006) RY*( 7) C 3 s( 1.76%)p 3.34( 5.90%)d52.35( 92.34%) 45. (0.00000) RY*( 8) C 3 s( 90.74%)p 0.02( 2.20%)d 0.08( 7.06%) 46. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 13.84%)d 6.23( 86.16%) 47. (0.00000) RY*(10) C 3 s( 0.84%)p 0.05( 0.05%)d99.99( 99.11%) 48. (0.00202) RY*( 1) C 4 s( 1.84%)p45.95( 84.68%)d 7.31( 13.47%) 0.0000 -0.0080 0.1352 0.0099 0.0205 0.8997 -0.0028 -0.1920 0.0000 0.0000 0.3564 0.0000 0.0000 -0.0380 0.0793 49. (0.00132) RY*( 2) C 4 s( 0.00%)p 1.00( 76.32%)d 0.31( 23.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 0.8734 0.0000 0.1520 0.4623 0.0000 0.0000 50. (0.00026) RY*( 3) C 4 s( 15.99%)p 5.19( 83.04%)d 0.06( 0.97%) 0.0000 -0.0101 0.3968 -0.0486 0.0006 -0.2112 0.0210 -0.8862 0.0000 0.0000 -0.0972 0.0000 0.0000 -0.0019 0.0166 51. (0.00014) RY*( 4) C 4 s( 75.47%)p 0.19( 14.60%)d 0.13( 9.93%) 0.0000 0.0055 0.8323 0.2489 -0.0050 0.0796 0.0021 0.3737 0.0000 0.0000 -0.3133 0.0000 0.0000 0.0140 -0.0313 52. (0.00001) RY*( 5) C 4 s( 1.85%)p 0.14( 0.26%)d53.03( 97.90%) 53. (0.00001) RY*( 6) C 4 s( 8.94%)p 1.66( 14.81%)d 8.53( 76.25%) 54. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 3.00%)d32.32( 97.00%) 55. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 20.77%)d 3.81( 79.23%) 56. (0.00000) RY*( 9) C 4 s( 95.91%)p 0.02( 2.08%)d 0.02( 2.01%) 57. (0.00000) RY*(10) C 4 s( 0.01%)p57.83( 0.66%)d99.99( 99.33%) 58. (0.00083) RY*( 1) H 5 s(100.00%) -0.0003 1.0000 59. (0.00111) RY*( 1) H 6 s(100.00%) -0.0013 1.0000 60. (0.00111) RY*( 1) H 7 s(100.00%) -0.0013 1.0000 61. (0.00169) RY*( 1) H 8 s(100.00%) -0.0027 1.0000 62. (0.00169) RY*( 1) H 9 s(100.00%) -0.0027 1.0000 63. (0.00169) RY*( 1) H 10 s(100.00%) -0.0027 1.0000 64. (0.00169) RY*( 1) H 11 s(100.00%) -0.0027 1.0000 65. (0.00083) RY*( 1) H 12 s(100.00%) -0.0003 1.0000 66. (0.00111) RY*( 1) H 13 s(100.00%) -0.0013 1.0000 67. (0.00111) RY*( 1) H 14 s(100.00%) -0.0013 1.0000 68. (0.00679) BD*( 1) C 1 - C 2 ( 50.20%) 0.7085* C 1 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0003 -0.5337 0.0103 -0.0020 0.0020 0.0106 0.8453 0.0066 0.0000 0.0000 0.0003 0.0000 0.0000 0.0168 0.0097 ( 49.80%) -0.7057* C 2 s( 27.12%)p 2.69( 72.84%)d 0.00( 0.04%) -0.0001 -0.5206 0.0143 -0.0009 -0.0071 0.0122 -0.8533 -0.0075 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0175 0.0094 69. (0.00498) BD*( 1) C 1 - H 12 ( 38.44%) 0.6200* C 1 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) 0.0000 0.4904 0.0009 -0.0006 -0.8136 0.0093 0.3112 0.0084 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0163 -0.0121 ( 61.56%) -0.7846* H 12 s(100.00%) 1.0000 0.0003 70. (0.00807) BD*( 1) C 1 - H 13 ( 38.68%) 0.6220* C 1 s( 23.72%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 -0.4870 -0.0039 0.0006 -0.4105 0.0054 -0.3063 -0.0132 -0.7068 0.0044 -0.0075 -0.0166 -0.0129 -0.0024 -0.0121 ( 61.32%) -0.7831* H 13 s(100.00%) -1.0000 -0.0013 71. (0.00807) BD*( 1) C 1 - H 14 ( 38.68%) 0.6220* C 1 s( 23.72%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 -0.4870 -0.0039 0.0006 -0.4105 0.0054 -0.3063 -0.0132 0.7068 -0.0044 -0.0075 0.0166 0.0129 -0.0024 -0.0121 ( 61.32%) -0.7831* H 14 s(100.00%) -1.0000 -0.0013 72. (0.01537) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) 0.0002 0.5239 -0.0083 0.0013 0.7866 0.0036 -0.3260 -0.0028 0.0000 0.0000 -0.0123 0.0000 0.0000 0.0122 -0.0096 ( 50.00%) -0.7071* C 3 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) 0.0002 0.5239 -0.0083 0.0013 -0.7866 -0.0036 0.3260 0.0028 0.0000 0.0000 -0.0123 0.0000 0.0000 0.0122 -0.0096 73. (0.01464) BD*( 1) C 2 - H 10 ( 38.57%) 0.6210* C 2 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) -0.0001 0.4767 0.0096 -0.0010 -0.4360 -0.0068 -0.2869 0.0010 0.7066 -0.0131 0.0077 -0.0182 -0.0120 0.0032 0.0122 ( 61.43%) -0.7838* H 10 s(100.00%) 1.0000 0.0027 74. (0.01464) BD*( 1) C 2 - H 11 ( 38.57%) 0.6210* C 2 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) -0.0001 0.4767 0.0096 -0.0010 -0.4360 -0.0068 -0.2869 0.0010 -0.7066 0.0131 0.0077 0.0182 0.0120 0.0032 0.0122 ( 61.43%) -0.7838* H 11 s(100.00%) 1.0000 0.0027 75. (0.00679) BD*( 1) C 3 - C 4 ( 49.80%) 0.7057* C 3 s( 27.12%)p 2.69( 72.84%)d 0.00( 0.04%) -0.0001 -0.5206 0.0143 -0.0009 0.0071 -0.0122 0.8533 0.0075 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0175 0.0094 ( 50.20%) -0.7085* C 4 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0003 -0.5337 0.0103 -0.0020 -0.0020 -0.0106 -0.8453 -0.0066 0.0000 0.0000 0.0003 0.0000 0.0000 0.0168 0.0097 76. (0.01464) BD*( 1) C 3 - H 8 ( 38.57%) 0.6210* C 3 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) 0.0001 -0.4767 -0.0096 0.0010 -0.4360 -0.0068 -0.2869 0.0010 0.7066 -0.0131 -0.0077 0.0182 0.0120 -0.0032 -0.0122 ( 61.43%) -0.7838* H 8 s(100.00%) -1.0000 -0.0027 77. (0.01464) BD*( 1) C 3 - H 9 ( 38.57%) 0.6210* C 3 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) 0.0001 -0.4767 -0.0096 0.0010 -0.4360 -0.0068 -0.2869 0.0010 -0.7066 0.0131 -0.0077 -0.0182 -0.0120 -0.0032 -0.0122 ( 61.43%) -0.7838* H 9 s(100.00%) -1.0000 -0.0027 78. (0.00498) BD*( 1) C 4 - H 5 ( 38.44%) 0.6200* C 4 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) 0.0000 -0.4904 -0.0009 0.0006 -0.8136 0.0093 0.3112 0.0084 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0163 0.0121 ( 61.56%) -0.7846* H 5 s(100.00%) -1.0000 -0.0003 79. (0.00807) BD*( 1) C 4 - H 6 ( 38.68%) 0.6220* C 4 s( 23.72%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 -0.4870 -0.0039 0.0006 0.4105 -0.0054 0.3063 0.0132 -0.7068 0.0044 -0.0075 0.0166 0.0129 -0.0024 -0.0121 ( 61.32%) -0.7831* H 6 s(100.00%) -1.0000 -0.0013 80. (0.00807) BD*( 1) C 4 - H 7 ( 38.68%) 0.6220* C 4 s( 23.72%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 -0.4870 -0.0039 0.0006 0.4105 -0.0054 0.3063 0.0132 0.7068 -0.0044 -0.0075 -0.0166 -0.0129 -0.0024 -0.0121 ( 61.32%) -0.7831* H 7 s(100.00%) -1.0000 -0.0013 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 39. RY*( 2) C 3 0.94 1.52 0.034 1. BD ( 1) C 1 - C 2 / 69. BD*( 1) C 1 - H 12 0.52 1.04 0.021 1. BD ( 1) C 1 - C 2 / 72. BD*( 1) C 2 - C 3 0.65 0.98 0.023 1. BD ( 1) C 1 - C 2 / 73. BD*( 1) C 2 - H 10 0.50 1.04 0.020 1. BD ( 1) C 1 - C 2 / 74. BD*( 1) C 2 - H 11 0.50 1.04 0.020 1. BD ( 1) C 1 - C 2 / 75. BD*( 1) C 3 - C 4 2.08 0.98 0.040 2. BD ( 1) C 1 - H 12 / 72. BD*( 1) C 2 - C 3 3.06 0.89 0.047 3. BD ( 1) C 1 - H 13 / 28. RY*( 1) C 2 0.52 1.56 0.025 3. BD ( 1) C 1 - H 13 / 74. BD*( 1) C 2 - H 11 2.61 0.94 0.044 4. BD ( 1) C 1 - H 14 / 28. RY*( 1) C 2 0.52 1.56 0.025 4. BD ( 1) C 1 - H 14 / 73. BD*( 1) C 2 - H 10 2.61 0.94 0.044 5. BD ( 1) C 2 - C 3 / 18. RY*( 1) C 1 0.97 1.51 0.034 5. BD ( 1) C 2 - C 3 / 48. RY*( 1) C 4 0.97 1.51 0.034 5. BD ( 1) C 2 - C 3 / 68. BD*( 1) C 1 - C 2 0.56 0.98 0.021 5. BD ( 1) C 2 - C 3 / 69. BD*( 1) C 1 - H 12 1.49 1.04 0.035 5. BD ( 1) C 2 - C 3 / 75. BD*( 1) C 3 - C 4 0.56 0.98 0.021 5. BD ( 1) C 2 - C 3 / 78. BD*( 1) C 4 - H 5 1.49 1.04 0.035 6. BD ( 1) C 2 - H 10 / 19. RY*( 2) C 1 0.54 1.49 0.025 6. BD ( 1) C 2 - H 10 / 38. RY*( 1) C 3 0.54 1.55 0.026 6. BD ( 1) C 2 - H 10 / 71. BD*( 1) C 1 - H 14 2.80 0.93 0.046 6. BD ( 1) C 2 - H 10 / 76. BD*( 1) C 3 - H 8 2.75 0.93 0.045 7. BD ( 1) C 2 - H 11 / 19. RY*( 2) C 1 0.54 1.49 0.025 7. BD ( 1) C 2 - H 11 / 38. RY*( 1) C 3 0.54 1.55 0.026 7. BD ( 1) C 2 - H 11 / 70. BD*( 1) C 1 - H 13 2.80 0.93 0.046 7. BD ( 1) C 2 - H 11 / 77. BD*( 1) C 3 - H 9 2.75 0.93 0.045 8. BD ( 1) C 3 - C 4 / 29. RY*( 2) C 2 0.94 1.52 0.034 8. BD ( 1) C 3 - C 4 / 68. BD*( 1) C 1 - C 2 2.08 0.98 0.040 8. BD ( 1) C 3 - C 4 / 72. BD*( 1) C 2 - C 3 0.65 0.98 0.023 8. BD ( 1) C 3 - C 4 / 76. BD*( 1) C 3 - H 8 0.50 1.04 0.020 8. BD ( 1) C 3 - C 4 / 77. BD*( 1) C 3 - H 9 0.50 1.04 0.020 8. BD ( 1) C 3 - C 4 / 78. BD*( 1) C 4 - H 5 0.52 1.04 0.021 9. BD ( 1) C 3 - H 8 / 28. RY*( 1) C 2 0.54 1.55 0.026 9. BD ( 1) C 3 - H 8 / 49. RY*( 2) C 4 0.54 1.49 0.025 9. BD ( 1) C 3 - H 8 / 73. BD*( 1) C 2 - H 10 2.75 0.93 0.045 9. BD ( 1) C 3 - H 8 / 79. BD*( 1) C 4 - H 6 2.80 0.93 0.046 10. BD ( 1) C 3 - H 9 / 28. RY*( 1) C 2 0.54 1.55 0.026 10. BD ( 1) C 3 - H 9 / 49. RY*( 2) C 4 0.54 1.49 0.025 10. BD ( 1) C 3 - H 9 / 74. BD*( 1) C 2 - H 11 2.75 0.93 0.045 10. BD ( 1) C 3 - H 9 / 80. BD*( 1) C 4 - H 7 2.80 0.93 0.046 11. BD ( 1) C 4 - H 5 / 72. BD*( 1) C 2 - C 3 3.06 0.89 0.047 12. BD ( 1) C 4 - H 6 / 38. RY*( 1) C 3 0.52 1.56 0.025 12. BD ( 1) C 4 - H 6 / 76. BD*( 1) C 3 - H 8 2.61 0.94 0.044 13. BD ( 1) C 4 - H 7 / 38. RY*( 1) C 3 0.52 1.56 0.025 13. BD ( 1) C 4 - H 7 / 77. BD*( 1) C 3 - H 9 2.61 0.94 0.044 14. CR ( 1) C 1 / 29. RY*( 2) C 2 0.70 10.99 0.078 14. CR ( 1) C 1 / 32. RY*( 5) C 2 0.53 11.24 0.069 15. CR ( 1) C 2 / 20. RY*( 3) C 1 1.22 10.73 0.102 15. CR ( 1) C 2 / 40. RY*( 3) C 3 0.63 11.04 0.074 16. CR ( 1) C 3 / 30. RY*( 3) C 2 0.63 11.04 0.074 16. CR ( 1) C 3 / 50. RY*( 3) C 4 1.22 10.73 0.102 17. CR ( 1) C 4 / 39. RY*( 2) C 3 0.70 10.99 0.078 17. CR ( 1) C 4 / 42. RY*( 5) C 3 0.53 11.24 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H10) 1. BD ( 1) C 1 - C 2 1.99078 -0.57832 75(v),39(v),72(g),69(g) 73(g),74(g) 2. BD ( 1) C 1 - H 12 1.99053 -0.48358 72(v) 3. BD ( 1) C 1 - H 13 1.99110 -0.48279 74(v),28(v) 4. BD ( 1) C 1 - H 14 1.99110 -0.48279 73(v),28(v) 5. BD ( 1) C 2 - C 3 1.98597 -0.57442 69(v),78(v),18(v),48(v) 68(g),75(g) 6. BD ( 1) C 2 - H 10 1.98158 -0.47440 71(v),76(v),19(v),38(v) 7. BD ( 1) C 2 - H 11 1.98158 -0.47440 70(v),77(v),19(v),38(v) 8. BD ( 1) C 3 - C 4 1.99078 -0.57832 68(v),29(v),72(g),78(g) 76(g),77(g) 9. BD ( 1) C 3 - H 8 1.98158 -0.47440 79(v),73(v),49(v),28(v) 10. BD ( 1) C 3 - H 9 1.98158 -0.47440 80(v),74(v),49(v),28(v) 11. BD ( 1) C 4 - H 5 1.99053 -0.48358 72(v) 12. BD ( 1) C 4 - H 6 1.99110 -0.48279 76(v),38(v) 13. BD ( 1) C 4 - H 7 1.99110 -0.48279 77(v),38(v) 14. CR ( 1) C 1 1.99947 -10.04084 29(v),32(v) 15. CR ( 1) C 2 1.99935 -10.04140 20(v),40(v) 16. CR ( 1) C 3 1.99935 -10.04140 50(v),30(v) 17. CR ( 1) C 4 1.99947 -10.04084 39(v),42(v) 18. RY*( 1) C 1 0.00202 0.94000 19. RY*( 2) C 1 0.00132 1.02032 20. RY*( 3) C 1 0.00026 0.68985 21. RY*( 4) C 1 0.00014 1.45465 22. RY*( 5) C 1 0.00001 2.22421 23. RY*( 6) C 1 0.00001 1.69886 24. RY*( 7) C 1 0.00000 1.97290 25. RY*( 8) C 1 0.00000 1.67987 26. RY*( 9) C 1 0.00000 3.96024 27. RY*( 10) C 1 0.00000 2.06795 28. RY*( 1) C 2 0.00269 1.07334 29. RY*( 2) C 2 0.00220 0.94486 30. RY*( 3) C 2 0.00099 1.00120 31. RY*( 4) C 2 0.00025 1.87310 32. RY*( 5) C 2 0.00018 1.19902 33. RY*( 6) C 2 0.00011 2.01091 34. RY*( 7) C 2 0.00006 2.19793 35. RY*( 8) C 2 0.00000 4.00051 36. RY*( 9) C 2 0.00000 1.93552 37. RY*( 10) C 2 0.00000 2.03530 38. RY*( 1) C 3 0.00269 1.07334 39. RY*( 2) C 3 0.00220 0.94486 40. RY*( 3) C 3 0.00099 1.00120 41. RY*( 4) C 3 0.00025 1.87310 42. RY*( 5) C 3 0.00018 1.19902 43. RY*( 6) C 3 0.00011 2.01091 44. RY*( 7) C 3 0.00006 2.19793 45. RY*( 8) C 3 0.00000 4.00051 46. RY*( 9) C 3 0.00000 1.93552 47. RY*( 10) C 3 0.00000 2.03530 48. RY*( 1) C 4 0.00202 0.94000 49. RY*( 2) C 4 0.00132 1.02032 50. RY*( 3) C 4 0.00026 0.68985 51. RY*( 4) C 4 0.00014 1.45465 52. RY*( 5) C 4 0.00001 2.22421 53. RY*( 6) C 4 0.00001 1.69886 54. RY*( 7) C 4 0.00000 1.97290 55. RY*( 8) C 4 0.00000 1.67987 56. RY*( 9) C 4 0.00000 3.96024 57. RY*( 10) C 4 0.00000 2.06795 58. RY*( 1) H 5 0.00083 0.65127 59. RY*( 1) H 6 0.00111 0.66323 60. RY*( 1) H 7 0.00111 0.66323 61. RY*( 1) H 8 0.00169 0.66901 62. RY*( 1) H 9 0.00169 0.66901 63. RY*( 1) H 10 0.00169 0.66901 64. RY*( 1) H 11 0.00169 0.66901 65. RY*( 1) H 12 0.00083 0.65127 66. RY*( 1) H 13 0.00111 0.66323 67. RY*( 1) H 14 0.00111 0.66323 68. BD*( 1) C 1 - C 2 0.00679 0.40363 69. BD*( 1) C 1 - H 12 0.00498 0.46404 70. BD*( 1) C 1 - H 13 0.00807 0.45813 71. BD*( 1) C 1 - H 14 0.00807 0.45813 72. BD*( 1) C 2 - C 3 0.01537 0.40266 73. BD*( 1) C 2 - H 10 0.01464 0.45877 74. BD*( 1) C 2 - H 11 0.01464 0.45877 75. BD*( 1) C 3 - C 4 0.00679 0.40363 76. BD*( 1) C 3 - H 8 0.01464 0.45877 77. BD*( 1) C 3 - H 9 0.01464 0.45877 78. BD*( 1) C 4 - H 5 0.00498 0.46404 79. BD*( 1) C 4 - H 6 0.00807 0.45813 80. BD*( 1) C 4 - H 7 0.00807 0.45813 ------------------------------- Total Lewis 33.83695 ( 99.5204%) Valence non-Lewis 0.12973 ( 0.3815%) Rydberg non-Lewis 0.03333 ( 0.0980%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C4H10\SBLOCK\22-Jan-2018\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\Butan e\\0,1\C\C,1,1.531945\C,2,1.534004512,1,113.2817586\C,3,1.531945,2,113 .2817586,1,180.,0\H,4,1.096067699,3,111.5160605,2,180.,0\H,4,1.0971038 3,3,111.1514033,2,-59.83116335,0\H,4,1.09710383,3,111.1514033,2,59.831 16335,0\H,3,1.099502879,2,109.1557551,1,-57.71809526,0\H,3,1.099502879 ,2,109.1557551,1,57.71809526,0\H,2,1.099502879,1,109.4955995,3,122.092 5516,0\H,2,1.099502879,1,109.4955995,3,-122.0925516,0\H,1,1.096067699, 2,111.5160605,3,180.,0\H,1,1.09710383,2,111.1514033,3,-59.83116335,0\H ,1,1.09710383,2,111.1514033,3,59.83116335,0\\Version=EM64L-G09RevD.01\ State=1-AG\HF=-158.4580465\RMSD=6.456e-09\Dipole=0.,0.,0.\Quadrupole=0 .0857855,0.3772046,-0.4629901,0.,-0.0330742,0.\PG=C02H [SGH(C4H2),X(H8 )]\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:58:54 2018.