Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199467/Gau-1664979.inp" -scrdir="/scratch/webmo-1704971/199467/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1664980. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jan-2025 ****************************************** ----------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) ----------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=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; ------------------- C6H5O(-1) Phenoxide ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4049 B2 1.4049 B3 1.38841 B4 1.45194 B5 1.38841 B6 1.09052 B7 1.26614 B8 1.09052 B9 1.09402 B10 1.08896 B11 1.09402 A1 117.48573 A2 121.75982 A3 122.82498 A4 121.75982 A5 120.54053 A6 123.32766 A7 120.54053 A8 119.17635 A9 121.25714 A10 119.17635 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. 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 1.404898 3 6 0 1.246321 0.000000 2.053297 4 6 0 2.439471 0.000000 1.343322 5 6 0 2.491929 0.000000 -0.107667 6 6 0 1.180509 0.000000 -0.730801 7 1 0 1.157304 0.000000 -1.821077 8 8 0 3.574284 0.000000 -0.764640 9 1 0 3.395973 0.000000 1.867100 10 1 0 1.278598 0.000000 3.146842 11 1 0 -0.930891 0.000000 1.969935 12 1 0 -0.955216 0.000000 -0.533335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404898 0.000000 3 C 2.401946 1.404898 0.000000 4 C 2.784876 2.440248 1.388406 0.000000 5 C 2.494254 2.915058 2.494254 1.451936 0.000000 6 C 1.388406 2.440248 2.784876 2.426308 1.451936 7 H 2.157701 3.427282 3.875396 3.414289 2.171865 8 O 3.655158 4.181196 3.655158 2.394014 1.266138 9 H 3.875396 3.427282 2.157701 1.090523 2.171865 10 H 3.396679 2.160829 1.094022 2.144834 3.473327 11 H 2.178807 1.088956 2.178807 3.428117 4.004014 12 H 1.094022 2.160829 3.396679 3.878884 3.473327 6 7 8 9 10 6 C 0.000000 7 H 1.090523 0.000000 8 O 2.394014 2.637774 0.000000 9 H 3.414289 4.314428 2.637774 0.000000 10 H 3.878884 4.969400 4.535402 2.474069 0.000000 11 H 3.428117 4.328086 5.270152 4.328086 2.503388 12 H 2.144834 2.474069 4.535402 4.969400 4.305070 11 12 11 H 0.000000 12 H 2.503388 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.200973 -1.101869 2 6 0 0.000000 -0.000000 -1.830842 3 6 0 -0.000000 -1.200973 -1.101869 4 6 0 0.000000 -1.213154 0.286484 5 6 0 -0.000000 0.000000 1.084216 6 6 0 0.000000 1.213154 0.286484 7 1 0 0.000000 2.157214 0.832369 8 8 0 -0.000000 0.000000 2.350354 9 1 0 -0.000000 -2.157214 0.832369 10 1 0 0.000000 -2.152535 -1.641696 11 1 0 0.000000 -0.000000 -2.919798 12 1 0 0.000000 2.152535 -1.641696 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7003725 2.6739446 1.8201461 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 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 **** 6 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 **** 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 **** There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.9352191717 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 115 RedAO= T EigKep= 5.51D-04 NBF= 52 11 17 35 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 52 11 17 35 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=28249312. 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) = -306.884158393 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.86322 -10.02694 -10.00472 -10.00471 -9.98935 Alpha occ. eigenvalues -- -9.97701 -9.97701 -0.75771 -0.63643 -0.54616 Alpha occ. eigenvalues -- -0.51095 -0.40381 -0.38346 -0.31322 -0.25937 Alpha occ. eigenvalues -- -0.25091 -0.22493 -0.19818 -0.17805 -0.15484 Alpha occ. eigenvalues -- -0.15038 -0.11062 -0.05882 -0.00633 0.02051 Alpha virt. eigenvalues -- 0.19520 0.22626 0.25644 0.30198 0.32498 Alpha virt. eigenvalues -- 0.33703 0.35532 0.36853 0.45078 0.47424 Alpha virt. eigenvalues -- 0.48310 0.54131 0.55119 0.68457 0.69371 Alpha virt. eigenvalues -- 0.71093 0.73798 0.74683 0.77842 0.78106 Alpha virt. eigenvalues -- 0.78917 0.79487 0.80050 0.85014 0.85626 Alpha virt. eigenvalues -- 0.86357 0.87545 0.94472 0.98689 1.00799 Alpha virt. eigenvalues -- 1.01235 1.04314 1.04631 1.10852 1.10970 Alpha virt. eigenvalues -- 1.11452 1.17784 1.23025 1.24199 1.24355 Alpha virt. eigenvalues -- 1.28577 1.35096 1.35200 1.43612 1.45465 Alpha virt. eigenvalues -- 1.53543 1.60062 1.63366 1.65190 1.67987 Alpha virt. eigenvalues -- 1.68912 1.71465 1.84696 1.95602 1.99139 Alpha virt. eigenvalues -- 2.05243 2.05786 2.10087 2.12284 2.14316 Alpha virt. eigenvalues -- 2.17711 2.19644 2.20425 2.24182 2.33471 Alpha virt. eigenvalues -- 2.33635 2.34215 2.44747 2.48453 2.51809 Alpha virt. eigenvalues -- 2.52010 2.72803 2.75465 2.82916 2.83403 Alpha virt. eigenvalues -- 2.87077 2.92031 2.94161 2.94206 3.03820 Alpha virt. eigenvalues -- 3.21825 3.34861 3.55508 4.20016 4.27355 Alpha virt. eigenvalues -- 4.31218 4.42891 4.52371 4.65001 4.96006 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -18.86322 -10.02694 -10.00472 -10.00471 -9.98935 1 1 C 1S -0.00001 0.00012 0.70183 0.70198 -0.01667 2 2S -0.00007 0.00027 0.03512 0.03499 -0.00148 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00002 0.00004 0.00001 -0.00005 0.00031 5 2PZ 0.00009 -0.00015 -0.00001 -0.00004 0.00012 6 3S 0.00260 -0.00797 -0.01633 -0.01057 0.00921 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00095 0.00344 0.00404 0.00141 -0.00437 9 3PZ 0.00078 -0.00241 -0.00241 -0.00066 0.00068 10 4XX 0.00001 0.00005 -0.00667 -0.00672 -0.00006 11 4YY 0.00001 0.00002 -0.00646 -0.00658 -0.00019 12 4ZZ 0.00006 0.00001 -0.00644 -0.00647 -0.00016 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 0.00002 -0.00000 0.00006 0.00005 -0.00013 16 2 C 1S 0.00002 -0.00018 0.02293 0.00000 0.99256 17 2S 0.00012 -0.00039 0.00025 0.00000 0.04973 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00036 0.00000 20 2PZ 0.00003 -0.00006 -0.00031 0.00000 0.00010 21 3S -0.00176 0.00613 0.01150 0.00000 -0.01945 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00213 0.00000 24 3PZ -0.00119 0.00400 0.00566 0.00000 -0.00495 25 4XX 0.00005 -0.00015 -0.00052 0.00000 -0.00946 26 4YY -0.00003 0.00002 -0.00083 0.00000 -0.00915 27 4ZZ 0.00002 -0.00005 -0.00053 0.00000 -0.00924 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 -0.00012 0.00000 31 3 C 1S -0.00001 0.00012 0.70183 -0.70198 -0.01667 32 2S -0.00007 0.00027 0.03512 -0.03499 -0.00148 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00002 -0.00004 -0.00001 -0.00005 -0.00031 35 2PZ 0.00009 -0.00015 -0.00001 0.00004 0.00012 36 3S 0.00260 -0.00797 -0.01633 0.01057 0.00921 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00095 -0.00344 -0.00404 0.00141 0.00437 39 3PZ 0.00078 -0.00241 -0.00241 0.00066 0.00068 40 4XX 0.00001 0.00005 -0.00667 0.00672 -0.00006 41 4YY 0.00001 0.00002 -0.00646 0.00658 -0.00019 42 4ZZ 0.00006 0.00001 -0.00644 0.00647 -0.00016 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 -0.00002 0.00000 -0.00006 0.00005 0.00013 46 4 C 1S 0.00003 0.00336 0.00703 -0.00725 -0.00043 47 2S 0.00022 -0.00054 -0.00030 -0.00003 0.00011 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00001 -0.00027 -0.00006 0.00001 0.00000 50 2PZ -0.00006 -0.00002 0.00027 -0.00023 0.00003 51 3S -0.00329 0.01246 0.00850 -0.00374 -0.00427 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00225 0.00672 0.00316 -0.00073 -0.00219 54 3PZ 0.00168 -0.00309 -0.00311 0.00130 0.00129 55 4XX 0.00006 -0.00033 -0.00028 0.00016 0.00004 56 4YY -0.00003 -0.00040 -0.00023 0.00022 0.00005 57 4ZZ -0.00006 -0.00037 -0.00033 0.00034 0.00009 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 -0.00001 -0.00022 -0.00003 0.00005 -0.00002 61 5 C 1S -0.00008 0.99306 -0.00009 0.00000 0.00005 62 2S 0.00020 0.04932 0.00023 0.00000 -0.00028 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 65 2PZ 0.00021 0.00035 0.00001 0.00000 0.00002 66 3S -0.00045 -0.01732 -0.00529 0.00000 0.00348 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00059 0.00000 69 3PZ -0.00683 0.01301 0.00336 0.00000 -0.00267 70 4XX -0.00017 -0.00917 0.00008 0.00000 -0.00011 71 4YY -0.00009 -0.00897 0.00007 0.00000 -0.00002 72 4ZZ -0.00074 -0.00807 0.00002 0.00000 -0.00004 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 76 6 C 1S 0.00003 0.00336 0.00703 0.00725 -0.00043 77 2S 0.00022 -0.00054 -0.00030 0.00003 0.00011 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00001 0.00027 0.00006 0.00001 -0.00000 80 2PZ -0.00006 -0.00002 0.00027 0.00023 0.00003 81 3S -0.00329 0.01246 0.00850 0.00374 -0.00427 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00225 -0.00672 -0.00316 -0.00073 0.00219 84 3PZ 0.00168 -0.00309 -0.00311 -0.00130 0.00129 85 4XX 0.00006 -0.00033 -0.00028 -0.00016 0.00004 86 4YY -0.00003 -0.00040 -0.00023 -0.00022 0.00005 87 4ZZ -0.00006 -0.00037 -0.00033 -0.00034 0.00009 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00001 0.00022 0.00003 0.00005 0.00002 91 7 H 1S -0.00010 0.00020 0.00007 -0.00003 -0.00009 92 2S -0.00087 0.00180 0.00089 0.00016 -0.00047 93 8 O 1S 0.99268 0.00014 0.00001 0.00000 -0.00004 94 2S 0.02527 0.00132 0.00003 0.00000 -0.00016 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 97 2PZ -0.00094 0.00004 0.00002 0.00000 0.00000 98 3S 0.01612 -0.00889 -0.00069 0.00000 0.00121 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00022 0.00000 101 3PZ -0.00214 0.00319 -0.00008 0.00000 -0.00018 102 4XX -0.00830 0.00100 -0.00002 0.00000 -0.00009 103 4YY -0.00833 0.00089 0.00000 0.00000 -0.00009 104 4ZZ -0.00788 0.00006 0.00007 0.00000 -0.00010 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 108 9 H 1S -0.00010 0.00020 0.00007 0.00003 -0.00009 109 2S -0.00087 0.00180 0.00089 -0.00016 -0.00047 110 10 H 1S 0.00002 -0.00008 -0.00038 0.00030 0.00004 111 2S 0.00020 -0.00076 0.00051 -0.00105 0.00076 112 11 H 1S -0.00004 0.00013 0.00004 0.00000 -0.00051 113 2S -0.00031 0.00102 0.00119 0.00000 0.00093 114 12 H 1S 0.00002 -0.00008 -0.00038 -0.00030 0.00004 115 2S 0.00020 -0.00076 0.00051 0.00105 0.00076 6 7 8 9 10 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -9.97701 -9.97701 -0.75771 -0.63643 -0.54616 1 1 C 1S 0.00753 -0.00744 -0.00956 -0.10889 -0.11830 2 2S 0.00066 -0.00100 0.01860 0.20873 0.23370 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00002 0.00006 -0.00536 -0.05544 0.02151 5 2PZ 0.00026 -0.00030 0.00917 0.01578 0.05213 6 3S -0.00346 0.00847 0.03325 0.13513 0.17020 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00066 -0.00306 0.00089 -0.00402 0.01941 9 3PZ -0.00143 0.00299 0.00962 -0.00264 -0.00108 10 4XX 0.00001 -0.00015 -0.00090 -0.01229 -0.01162 11 4YY 0.00008 -0.00010 -0.00005 0.00388 -0.00256 12 4ZZ 0.00028 -0.00027 0.00095 0.00162 0.00473 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 0.00006 -0.00004 -0.00043 0.00107 -0.00214 16 2 C 1S 0.00000 0.00047 -0.00646 -0.11449 0.00000 17 2S 0.00000 0.00016 0.01266 0.21707 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00004 0.00000 0.00000 0.00000 0.11651 20 2PZ 0.00000 -0.00004 0.00689 0.06376 0.00000 21 3S 0.00000 -0.00533 0.00562 0.14561 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00005 0.00000 0.00000 0.00000 0.02198 24 3PZ 0.00000 -0.00320 -0.00498 0.00619 0.00000 25 4XX 0.00000 0.00004 -0.00060 -0.01287 0.00000 26 4YY 0.00000 0.00009 0.00029 0.00354 0.00000 27 4ZZ 0.00000 0.00007 0.00068 0.00342 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 -0.00005 0.00000 0.00000 0.00000 0.01089 31 3 C 1S -0.00753 -0.00744 -0.00956 -0.10889 0.11830 32 2S -0.00066 -0.00100 0.01860 0.20873 -0.23370 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00006 0.00536 0.05544 0.02151 35 2PZ -0.00026 -0.00030 0.00917 0.01578 -0.05213 36 3S 0.00346 0.00847 0.03325 0.13513 -0.17020 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00066 0.00306 -0.00089 0.00402 0.01941 39 3PZ 0.00143 0.00299 0.00962 -0.00264 0.00108 40 4XX -0.00001 -0.00015 -0.00090 -0.01229 0.01162 41 4YY -0.00008 -0.00010 -0.00005 0.00388 0.00256 42 4ZZ -0.00028 -0.00027 0.00095 0.00162 -0.00473 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 0.00006 0.00004 0.00043 -0.00107 -0.00214 46 4 C 1S 0.70197 0.70199 -0.02861 -0.07664 0.10617 47 2S 0.03517 0.03520 0.05466 0.14390 -0.20569 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00003 -0.00005 0.02499 0.02795 0.01836 50 2PZ -0.00016 -0.00019 0.02101 -0.05455 0.06482 51 3S -0.01107 -0.01544 -0.00082 0.09984 -0.16371 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00160 -0.00353 -0.01241 0.00439 0.00754 54 3PZ 0.00037 0.00219 0.02662 -0.01103 0.00888 55 4XX -0.00673 -0.00672 -0.00300 -0.00877 0.01049 56 4YY -0.00666 -0.00655 0.00328 0.00022 0.00281 57 4ZZ -0.00648 -0.00644 0.00315 0.00378 -0.00645 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 0.00002 0.00496 -0.00214 0.00177 61 5 C 1S 0.00000 -0.00538 -0.12190 -0.02867 0.00000 62 2S 0.00000 -0.00108 0.23325 0.05520 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00033 0.00000 0.00000 0.00000 0.09252 65 2PZ 0.00000 0.00022 0.15117 -0.10608 0.00000 66 3S 0.00000 0.01051 0.09451 0.03397 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00302 0.00000 0.00000 0.00000 0.01018 69 3PZ 0.00000 -0.00521 -0.06202 -0.01907 0.00000 70 4XX 0.00000 -0.00028 -0.01961 -0.00237 0.00000 71 4YY 0.00000 -0.00060 -0.01681 0.00648 0.00000 72 4ZZ 0.00000 -0.00033 0.01941 -0.00500 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00013 0.00000 0.00000 0.00000 -0.00955 76 6 C 1S -0.70197 0.70199 -0.02861 -0.07664 -0.10617 77 2S -0.03517 0.03520 0.05466 0.14390 0.20569 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00003 0.00005 -0.02499 -0.02795 0.01836 80 2PZ 0.00016 -0.00019 0.02101 -0.05455 -0.06482 81 3S 0.01107 -0.01544 -0.00082 0.09984 0.16371 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00160 0.00353 0.01241 -0.00439 0.00754 84 3PZ -0.00037 0.00219 0.02662 -0.01103 -0.00888 85 4XX 0.00673 -0.00672 -0.00300 -0.00877 -0.01049 86 4YY 0.00666 -0.00655 0.00328 0.00022 -0.00281 87 4ZZ 0.00648 -0.00644 0.00315 0.00378 0.00645 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00002 -0.00496 0.00214 0.00177 91 7 H 1S 0.00026 -0.00036 0.01110 0.02850 0.06411 92 2S -0.00106 0.00069 -0.00408 0.00499 0.01793 93 8 O 1S 0.00000 -0.00003 -0.18925 0.04644 0.00000 94 2S 0.00000 -0.00021 0.40065 -0.10308 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY -0.00003 0.00000 0.00000 0.00000 0.01690 97 2PZ 0.00000 -0.00002 -0.14481 0.02120 0.00000 98 3S 0.00000 0.00127 0.43592 -0.09849 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00040 0.00000 0.00000 0.00000 0.00665 101 3PZ 0.00000 -0.00009 -0.06169 0.00201 0.00000 102 4XX 0.00000 -0.00015 -0.01041 0.00075 0.00000 103 4YY 0.00000 -0.00003 -0.01284 0.00119 0.00000 104 4ZZ 0.00000 -0.00003 0.00826 -0.00003 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.00002 0.00000 0.00000 0.00000 -0.00206 108 9 H 1S -0.00026 -0.00036 0.01110 0.02850 -0.06411 109 2S 0.00106 0.00069 -0.00408 0.00499 -0.01793 110 10 H 1S -0.00001 0.00006 0.00233 0.04747 -0.07790 111 2S 0.00016 0.00086 -0.00171 0.00901 -0.02103 112 11 H 1S 0.00000 -0.00010 0.00133 0.04893 0.00000 113 2S 0.00000 -0.00062 -0.00222 0.01013 0.00000 114 12 H 1S 0.00001 0.00006 0.00233 0.04747 0.07790 115 2S -0.00016 0.00086 -0.00171 0.00901 0.02103 11 12 13 14 15 (A1)--O (B2)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -0.51095 -0.40381 -0.38346 -0.31322 -0.25937 1 1 C 1S -0.03256 0.07938 0.06492 -0.02858 -0.03316 2 2S 0.06399 -0.16345 -0.13369 0.05762 0.06464 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.05743 -0.00900 -0.16252 -0.14977 0.16457 5 2PZ -0.12494 0.13143 -0.07068 0.09586 -0.11793 6 3S 0.06487 -0.12495 -0.11213 0.08665 0.12365 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.01095 -0.01877 -0.06749 -0.04090 0.01078 9 3PZ -0.02378 0.05239 -0.01722 0.05312 -0.03756 10 4XX -0.00324 0.00664 0.00526 -0.00282 -0.00320 11 4YY 0.00796 -0.00426 0.00203 0.00043 0.00570 12 4ZZ -0.00676 0.00729 0.00037 -0.00662 -0.00440 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 0.00584 0.00326 0.00676 -0.00267 -0.01597 16 2 C 1S -0.12660 0.00000 -0.08450 0.02569 0.05017 17 2S 0.24970 0.00000 0.17392 -0.05122 -0.09891 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.18886 0.00000 0.00000 0.00000 20 2PZ -0.01244 0.00000 -0.04739 0.29328 -0.01143 21 3S 0.18820 0.00000 0.12239 -0.04605 -0.19364 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05053 0.00000 0.00000 0.00000 24 3PZ -0.02896 0.00000 -0.04652 0.08417 -0.04030 25 4XX -0.01180 0.00000 -0.00666 0.00181 0.00439 26 4YY 0.00052 0.00000 -0.01080 0.00323 0.01235 27 4ZZ 0.00111 0.00000 0.00567 -0.00654 -0.00844 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 -0.00798 0.00000 0.00000 0.00000 31 3 C 1S -0.03256 -0.07938 0.06492 -0.02858 -0.03316 32 2S 0.06399 0.16345 -0.13369 0.05762 0.06464 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.05743 -0.00900 0.16252 0.14977 -0.16457 35 2PZ -0.12494 -0.13143 -0.07068 0.09586 -0.11793 36 3S 0.06487 0.12495 -0.11213 0.08665 0.12365 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.01095 -0.01877 0.06749 0.04090 -0.01078 39 3PZ -0.02378 -0.05239 -0.01722 0.05312 -0.03756 40 4XX -0.00324 -0.00664 0.00526 -0.00282 -0.00320 41 4YY 0.00796 0.00426 0.00203 0.00043 0.00570 42 4ZZ -0.00676 -0.00729 0.00037 -0.00662 -0.00440 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 -0.00584 0.00326 -0.00676 0.00267 0.01597 46 4 C 1S 0.09464 0.09282 0.01468 0.02628 0.04535 47 2S -0.18478 -0.18746 -0.03101 -0.05430 -0.08969 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.04423 0.01340 0.15678 0.11284 0.17396 50 2PZ -0.03411 -0.10353 0.12600 -0.14322 0.01145 51 3S -0.14519 -0.16656 -0.01145 -0.08613 -0.13386 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00444 0.01646 0.04916 0.04875 0.02102 54 3PZ -0.00369 -0.04890 0.02611 -0.01383 0.01449 55 4XX 0.00900 0.00764 0.00097 0.00149 0.00396 56 4YY -0.00615 -0.00379 0.00776 -0.00651 0.00022 57 4ZZ 0.00525 0.00616 -0.00756 0.00439 0.00169 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 -0.00146 0.00263 0.00376 -0.00066 0.01655 61 5 C 1S 0.08145 0.00000 -0.09402 0.02236 -0.08608 62 2S -0.16479 0.00000 0.20372 -0.05100 0.18820 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.19812 0.00000 0.00000 0.00000 65 2PZ 0.15953 0.00000 -0.12208 -0.01990 -0.04330 66 3S -0.13134 0.00000 0.14080 -0.07773 0.21957 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.02360 0.00000 0.00000 0.00000 69 3PZ 0.04375 0.00000 -0.02220 -0.03172 -0.06811 70 4XX 0.00676 0.00000 -0.00649 0.00115 -0.00641 71 4YY -0.00986 0.00000 -0.00034 -0.00987 -0.01031 72 4ZZ 0.01139 0.00000 -0.01127 0.01054 -0.00511 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00925 0.00000 0.00000 0.00000 76 6 C 1S 0.09464 -0.09282 0.01468 0.02628 0.04535 77 2S -0.18478 0.18746 -0.03101 -0.05430 -0.08969 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.04423 0.01340 -0.15678 -0.11284 -0.17396 80 2PZ -0.03411 0.10353 0.12600 -0.14322 0.01145 81 3S -0.14519 0.16656 -0.01145 -0.08613 -0.13386 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00444 0.01646 -0.04916 -0.04875 -0.02102 84 3PZ -0.00369 0.04890 0.02611 -0.01383 0.01449 85 4XX 0.00900 -0.00764 0.00097 0.00149 0.00396 86 4YY -0.00615 0.00379 0.00776 -0.00651 0.00022 87 4ZZ 0.00525 -0.00616 -0.00756 0.00439 0.00169 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00146 0.00263 -0.00376 0.00066 -0.01655 91 7 H 1S -0.05722 0.10409 -0.04623 -0.11531 -0.13787 92 2S -0.01388 0.04727 -0.03038 -0.08193 -0.13068 93 8 O 1S -0.06235 0.00000 0.04876 -0.03290 0.03934 94 2S 0.13885 0.00000 -0.10697 0.06492 -0.08534 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.05811 0.00000 0.00000 0.00000 97 2PZ 0.00314 0.00000 -0.04828 0.05152 -0.12110 98 3S 0.15394 0.00000 -0.14997 0.14531 -0.12997 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.03098 0.00000 0.00000 0.00000 101 3PZ 0.01055 0.00000 -0.03195 0.01674 -0.07599 102 4XX -0.00063 0.00000 0.00039 -0.00246 -0.00010 103 4YY -0.00175 0.00000 0.00125 -0.00456 -0.00043 104 4ZZ -0.00439 0.00000 0.00932 -0.00726 0.01247 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 -0.00634 0.00000 0.00000 0.00000 108 9 H 1S -0.05722 -0.10409 -0.04623 -0.11531 -0.13787 109 2S -0.01388 -0.04727 -0.03038 -0.08193 -0.13068 110 10 H 1S 0.02788 0.10189 -0.10884 -0.07042 0.16712 111 2S 0.01103 0.05222 -0.06234 -0.06578 0.16384 112 11 H 1S 0.09588 0.00000 0.09876 -0.19050 -0.05194 113 2S 0.03042 0.00000 0.04902 -0.16267 -0.04525 114 12 H 1S 0.02788 -0.10189 -0.10884 -0.07042 0.16712 115 2S 0.01103 -0.05222 -0.06234 -0.06578 0.16384 16 17 18 19 20 (B2)--O (B2)--O (A1)--O (B1)--O (A1)--O Eigenvalues -- -0.25091 -0.22493 -0.19818 -0.17805 -0.15484 1 1 C 1S -0.00514 0.02868 -0.01038 0.00000 0.00768 2 2S 0.01002 -0.06444 0.02116 0.00000 -0.01771 3 2PX 0.00000 0.00000 0.00000 0.18881 0.00000 4 2PY 0.07914 0.25561 -0.09128 0.00000 -0.00660 5 2PZ 0.26103 -0.10413 -0.15292 0.00000 -0.19424 6 3S 0.02492 -0.12396 0.07889 0.00000 -0.07391 7 3PX 0.00000 0.00000 0.00000 0.11194 0.00000 8 3PY 0.01345 0.06960 -0.04114 0.00000 -0.00929 9 3PZ 0.07741 -0.01299 -0.02073 0.00000 -0.09438 10 4XX -0.00036 0.00103 -0.00059 0.00000 -0.00007 11 4YY -0.00458 0.01309 0.01129 0.00000 0.00971 12 4ZZ 0.00307 -0.00426 -0.01083 0.00000 -0.00659 13 4XY 0.00000 0.00000 0.00000 -0.00568 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00387 0.00000 15 4YZ -0.00067 -0.00608 0.00411 0.00000 -0.00364 16 2 C 1S 0.00000 0.00000 -0.01990 0.00000 -0.00431 17 2S 0.00000 0.00000 0.05080 0.00000 0.01423 18 2PX 0.00000 0.00000 0.00000 0.17759 0.00000 19 2PY -0.23230 -0.18158 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.29233 0.00000 0.13366 21 3S 0.00000 0.00000 0.05361 0.00000 0.01132 22 3PX 0.00000 0.00000 0.00000 0.10799 0.00000 23 3PY -0.10929 -0.02846 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.03922 0.00000 0.02252 25 4XX 0.00000 0.00000 0.00024 0.00000 0.00044 26 4YY 0.00000 0.00000 0.01072 0.00000 0.00998 27 4ZZ 0.00000 0.00000 -0.01995 0.00000 -0.01577 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00722 0.00000 30 4YZ -0.00125 -0.01522 0.00000 0.00000 0.00000 31 3 C 1S 0.00514 -0.02868 -0.01038 0.00000 0.00768 32 2S -0.01002 0.06444 0.02116 0.00000 -0.01771 33 2PX 0.00000 0.00000 0.00000 0.18881 0.00000 34 2PY 0.07914 0.25561 0.09128 0.00000 0.00660 35 2PZ -0.26103 0.10413 -0.15292 0.00000 -0.19424 36 3S -0.02492 0.12396 0.07889 0.00000 -0.07391 37 3PX 0.00000 0.00000 0.00000 0.11194 0.00000 38 3PY 0.01345 0.06960 0.04114 0.00000 0.00929 39 3PZ -0.07741 0.01299 -0.02073 0.00000 -0.09438 40 4XX 0.00036 -0.00103 -0.00059 0.00000 -0.00007 41 4YY 0.00458 -0.01309 0.01129 0.00000 0.00971 42 4ZZ -0.00307 0.00426 -0.01083 0.00000 -0.00659 43 4XY 0.00000 0.00000 0.00000 0.00568 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00387 0.00000 45 4YZ -0.00067 -0.00608 -0.00411 0.00000 0.00364 46 4 C 1S 0.00749 -0.02126 0.01841 0.00000 -0.00092 47 2S -0.01900 0.04511 -0.03730 0.00000 -0.00598 48 2PX 0.00000 0.00000 0.00000 0.19522 0.00000 49 2PY 0.07258 0.19677 -0.11831 0.00000 0.03479 50 2PZ 0.25282 -0.11102 0.14897 0.00000 0.19145 51 3S 0.02039 0.10754 -0.09547 0.00000 0.09680 52 3PX 0.00000 0.00000 0.00000 0.12040 0.00000 53 3PY 0.05549 0.08692 -0.05567 0.00000 0.09554 54 3PZ 0.10354 0.01826 0.07814 0.00000 0.01144 55 4XX -0.00002 -0.00102 0.00131 0.00000 -0.00095 56 4YY 0.00503 -0.01041 0.00377 0.00000 0.01166 57 4ZZ -0.00221 0.00494 0.00275 0.00000 -0.00919 58 4XY 0.00000 0.00000 0.00000 0.00754 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00256 0.00000 60 4YZ 0.00176 0.00148 -0.00514 0.00000 -0.00340 61 5 C 1S 0.00000 0.00000 -0.02627 0.00000 0.02189 62 2S 0.00000 0.00000 0.06239 0.00000 -0.04272 63 2PX 0.00000 0.00000 0.00000 0.27105 0.00000 64 2PY -0.25883 -0.11032 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.20083 0.00000 -0.29899 66 3S 0.00000 0.00000 0.04800 0.00000 -0.08219 67 3PX 0.00000 0.00000 0.00000 0.14717 0.00000 68 3PY -0.03079 0.04348 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00977 0.00000 0.10226 70 4XX 0.00000 0.00000 -0.00372 0.00000 0.00708 71 4YY 0.00000 0.00000 0.00102 0.00000 0.01734 72 4ZZ 0.00000 0.00000 -0.00978 0.00000 -0.00949 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00034 0.00000 75 4YZ -0.00273 0.01029 0.00000 0.00000 0.00000 76 6 C 1S -0.00749 0.02126 0.01841 0.00000 -0.00092 77 2S 0.01900 -0.04511 -0.03730 0.00000 -0.00598 78 2PX 0.00000 0.00000 0.00000 0.19522 0.00000 79 2PY 0.07258 0.19677 0.11831 0.00000 -0.03479 80 2PZ -0.25282 0.11102 0.14897 0.00000 0.19145 81 3S -0.02039 -0.10754 -0.09547 0.00000 0.09680 82 3PX 0.00000 0.00000 0.00000 0.12040 0.00000 83 3PY 0.05549 0.08692 0.05567 0.00000 -0.09554 84 3PZ -0.10354 -0.01826 0.07814 0.00000 0.01144 85 4XX 0.00002 0.00102 0.00131 0.00000 -0.00095 86 4YY -0.00503 0.01041 0.00377 0.00000 0.01166 87 4ZZ 0.00221 -0.00494 0.00275 0.00000 -0.00919 88 4XY 0.00000 0.00000 0.00000 -0.00754 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00256 0.00000 90 4YZ 0.00176 0.00148 0.00514 0.00000 0.00340 91 7 H 1S -0.03042 0.12190 0.09873 0.00000 0.05753 92 2S -0.03767 0.13379 0.09251 0.00000 0.11147 93 8 O 1S 0.00000 0.00000 0.05937 0.00000 -0.05408 94 2S 0.00000 0.00000 -0.12141 0.00000 0.11309 95 2PX 0.00000 0.00000 0.00000 0.20984 0.00000 96 2PY -0.13463 -0.02307 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 -0.26419 0.00000 0.40955 98 3S 0.00000 0.00000 -0.23914 0.00000 0.17242 99 3PX 0.00000 0.00000 0.00000 0.12897 0.00000 100 3PY -0.08932 -0.02168 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 -0.15655 0.00000 0.27230 102 4XX 0.00000 0.00000 0.00115 0.00000 0.00131 103 4YY 0.00000 0.00000 0.00325 0.00000 0.00257 104 4ZZ 0.00000 0.00000 0.02145 0.00000 -0.02592 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.01492 0.00000 107 4YZ 0.01202 0.00414 0.00000 0.00000 0.00000 108 9 H 1S 0.03042 -0.12190 0.09873 0.00000 0.05753 109 2S 0.03767 -0.13379 0.09251 0.00000 0.11147 110 10 H 1S 0.03309 -0.15502 0.01214 0.00000 0.06545 111 2S 0.03372 -0.18753 0.01350 0.00000 0.08679 112 11 H 1S 0.00000 0.00000 -0.19270 0.00000 -0.10907 113 2S 0.00000 0.00000 -0.25119 0.00000 -0.14893 114 12 H 1S -0.03309 0.15502 0.01214 0.00000 0.06545 115 2S -0.03372 0.18753 0.01350 0.00000 0.08679 21 22 23 24 25 (B2)--O (B1)--O (A2)--O (B2)--O (B1)--O Eigenvalues -- -0.15038 -0.11062 -0.05882 -0.00633 0.02051 1 1 C 1S 0.00218 0.00000 0.00000 -0.01571 0.00000 2 2S -0.01337 0.00000 0.00000 0.03005 0.00000 3 2PX 0.00000 -0.19520 0.30064 0.00000 0.03347 4 2PY 0.19978 0.00000 0.00000 -0.02466 0.00000 5 2PZ 0.06012 0.00000 0.00000 0.05356 0.00000 6 3S 0.05645 0.00000 0.00000 0.12865 0.00000 7 3PX 0.00000 -0.13770 0.23049 0.00000 0.01730 8 3PY 0.04093 0.00000 0.00000 0.02020 0.00000 9 3PZ 0.07424 0.00000 0.00000 0.09067 0.00000 10 4XX -0.00120 0.00000 0.00000 -0.00139 0.00000 11 4YY 0.00610 0.00000 0.00000 -0.00265 0.00000 12 4ZZ -0.00017 0.00000 0.00000 -0.00005 0.00000 13 4XY 0.00000 0.00756 0.00275 0.00000 -0.00931 14 4XZ 0.00000 0.00494 0.00906 0.00000 -0.01815 15 4YZ -0.01773 0.00000 0.00000 0.00720 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 -0.26947 0.00000 0.00000 0.29490 19 2PY -0.25530 0.00000 0.00000 0.02911 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 -0.18400 0.00000 0.00000 0.28205 23 3PY -0.10239 0.00000 0.00000 0.04567 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.01809 0.00000 0.00000 29 4XZ 0.00000 -0.00597 0.00000 0.00000 -0.00181 30 4YZ -0.00891 0.00000 0.00000 0.00357 0.00000 31 3 C 1S -0.00218 0.00000 0.00000 0.01571 0.00000 32 2S 0.01337 0.00000 0.00000 -0.03005 0.00000 33 2PX 0.00000 -0.19520 -0.30064 0.00000 0.03347 34 2PY 0.19978 0.00000 0.00000 -0.02466 0.00000 35 2PZ -0.06012 0.00000 0.00000 -0.05356 0.00000 36 3S -0.05645 0.00000 0.00000 -0.12865 0.00000 37 3PX 0.00000 -0.13770 -0.23049 0.00000 0.01730 38 3PY 0.04093 0.00000 0.00000 0.02020 0.00000 39 3PZ -0.07424 0.00000 0.00000 -0.09067 0.00000 40 4XX 0.00120 0.00000 0.00000 0.00139 0.00000 41 4YY -0.00610 0.00000 0.00000 0.00265 0.00000 42 4ZZ 0.00017 0.00000 0.00000 0.00005 0.00000 43 4XY 0.00000 -0.00756 0.00275 0.00000 0.00931 44 4XZ 0.00000 0.00494 -0.00906 0.00000 -0.01815 45 4YZ -0.01773 0.00000 0.00000 0.00720 0.00000 46 4 C 1S 0.00129 0.00000 0.00000 -0.04022 0.00000 47 2S -0.01010 0.00000 0.00000 0.07941 0.00000 48 2PX 0.00000 -0.00147 -0.27692 0.00000 -0.25657 49 2PY -0.22621 0.00000 0.00000 0.13929 0.00000 50 2PZ 0.02086 0.00000 0.00000 0.11948 0.00000 51 3S 0.01411 0.00000 0.00000 0.31726 0.00000 52 3PX 0.00000 0.00291 -0.20236 0.00000 -0.24863 53 3PY -0.06596 0.00000 0.00000 0.06321 0.00000 54 3PZ -0.07530 0.00000 0.00000 0.00969 0.00000 55 4XX -0.00100 0.00000 0.00000 -0.00134 0.00000 56 4YY 0.00931 0.00000 0.00000 -0.00102 0.00000 57 4ZZ -0.00295 0.00000 0.00000 -0.00448 0.00000 58 4XY 0.00000 0.00469 0.00211 0.00000 -0.00400 59 4XZ 0.00000 0.01199 0.01060 0.00000 -0.00121 60 4YZ -0.01893 0.00000 0.00000 0.00344 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.25542 0.00000 0.00000 -0.09182 64 2PY 0.26355 0.00000 0.00000 -0.11072 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.16415 0.00000 0.00000 -0.02280 68 3PY 0.05238 0.00000 0.00000 0.05918 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.01543 0.00000 0.00000 74 4XZ 0.00000 0.01752 0.00000 0.00000 0.03308 75 4YZ -0.00409 0.00000 0.00000 0.04433 0.00000 76 6 C 1S -0.00129 0.00000 0.00000 0.04022 0.00000 77 2S 0.01010 0.00000 0.00000 -0.07941 0.00000 78 2PX 0.00000 -0.00147 0.27692 0.00000 -0.25657 79 2PY -0.22621 0.00000 0.00000 0.13929 0.00000 80 2PZ -0.02086 0.00000 0.00000 -0.11948 0.00000 81 3S -0.01411 0.00000 0.00000 -0.31726 0.00000 82 3PX 0.00000 0.00291 0.20236 0.00000 -0.24863 83 3PY -0.06596 0.00000 0.00000 0.06321 0.00000 84 3PZ 0.07530 0.00000 0.00000 -0.00969 0.00000 85 4XX 0.00100 0.00000 0.00000 0.00134 0.00000 86 4YY -0.00931 0.00000 0.00000 0.00102 0.00000 87 4ZZ 0.00295 0.00000 0.00000 0.00448 0.00000 88 4XY 0.00000 -0.00469 0.00211 0.00000 0.00400 89 4XZ 0.00000 0.01199 -0.01060 0.00000 -0.00121 90 4YZ -0.01893 0.00000 0.00000 0.00344 0.00000 91 7 H 1S -0.16294 0.00000 0.00000 0.01600 0.00000 92 2S -0.20435 0.00000 0.00000 0.11008 0.00000 93 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.35687 0.00000 0.00000 0.38478 96 2PY 0.16584 0.00000 0.00000 0.58533 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.24599 0.00000 0.00000 0.31175 100 3PY 0.10898 0.00000 0.00000 0.44741 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00137 0.00000 0.00000 106 4XZ 0.00000 -0.02093 0.00000 0.00000 -0.01215 107 4YZ -0.01255 0.00000 0.00000 -0.01837 0.00000 108 9 H 1S 0.16294 0.00000 0.00000 -0.01600 0.00000 109 2S 0.20435 0.00000 0.00000 -0.11008 0.00000 110 10 H 1S -0.12216 0.00000 0.00000 0.03936 0.00000 111 2S -0.16943 0.00000 0.00000 0.08464 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.12216 0.00000 0.00000 -0.03936 0.00000 115 2S 0.16943 0.00000 0.00000 -0.08464 0.00000 26 27 28 29 30 (A2)--V (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.19520 0.22626 0.25644 0.30198 0.32498 1 1 C 1S 0.00000 0.00000 0.04653 -0.04864 -0.03239 2 2S 0.00000 0.00000 -0.05888 0.04716 0.06767 3 2PX 0.29907 -0.24104 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.15193 0.21896 -0.00913 5 2PZ 0.00000 0.00000 0.08818 -0.10639 -0.04345 6 3S 0.00000 0.00000 -0.79824 1.14165 0.23317 7 3PX 0.42853 -0.36462 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.37446 0.59280 0.11812 9 3PZ 0.00000 0.00000 0.09489 -0.39412 -0.47482 10 4XX 0.00000 0.00000 0.00399 -0.00597 0.00059 11 4YY 0.00000 0.00000 0.01251 0.00352 -0.00190 12 4ZZ 0.00000 0.00000 -0.00673 -0.00387 -0.00620 13 4XY 0.00189 -0.01831 0.00000 0.00000 0.00000 14 4XZ -0.01928 -0.01289 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01171 0.00535 -0.00318 16 2 C 1S 0.00000 0.00000 0.04861 0.00000 0.08475 17 2S 0.00000 0.00000 -0.06537 0.00000 -0.11239 18 2PX 0.00000 0.34207 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00146 0.00000 20 2PZ 0.00000 0.00000 0.18840 0.00000 0.24140 21 3S 0.00000 0.00000 -0.77500 0.00000 -1.50834 22 3PX 0.00000 0.55473 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.30464 0.00000 24 3PZ 0.00000 0.00000 0.47000 0.00000 1.07792 25 4XX 0.00000 0.00000 0.00311 0.00000 0.00605 26 4YY 0.00000 0.00000 -0.01052 0.00000 0.01186 27 4ZZ 0.00000 0.00000 0.01794 0.00000 -0.00459 28 4XY 0.02799 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01444 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00797 0.00000 31 3 C 1S 0.00000 0.00000 0.04653 0.04864 -0.03239 32 2S 0.00000 0.00000 -0.05888 -0.04716 0.06767 33 2PX -0.29907 -0.24104 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.15193 0.21896 0.00913 35 2PZ 0.00000 0.00000 0.08818 0.10639 -0.04345 36 3S 0.00000 0.00000 -0.79824 -1.14165 0.23317 37 3PX -0.42853 -0.36462 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.37446 0.59280 -0.11812 39 3PZ 0.00000 0.00000 0.09489 0.39412 -0.47482 40 4XX 0.00000 0.00000 0.00399 0.00597 0.00059 41 4YY 0.00000 0.00000 0.01251 -0.00352 -0.00190 42 4ZZ 0.00000 0.00000 -0.00673 0.00387 -0.00620 43 4XY 0.00189 0.01831 0.00000 0.00000 0.00000 44 4XZ 0.01928 -0.01289 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01171 0.00535 0.00318 46 4 C 1S 0.00000 0.00000 0.02955 0.01587 -0.04260 47 2S 0.00000 0.00000 -0.04931 0.00026 0.03838 48 2PX 0.31614 -0.04200 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.07806 0.14797 -0.10047 50 2PZ 0.00000 0.00000 -0.03248 -0.08109 0.11892 51 3S 0.00000 0.00000 -0.26354 -0.57552 1.00256 52 3PX 0.44583 -0.04134 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.13385 0.19827 -0.23235 54 3PZ 0.00000 0.00000 -0.23738 -0.35930 0.26088 55 4XX 0.00000 0.00000 0.00095 0.00385 -0.00487 56 4YY 0.00000 0.00000 0.00708 -0.00132 -0.01014 57 4ZZ 0.00000 0.00000 0.00033 -0.00039 0.00954 58 4XY -0.00211 0.01840 0.00000 0.00000 0.00000 59 4XZ 0.01571 0.02152 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.01377 -0.00958 -0.00309 61 5 C 1S 0.00000 0.00000 0.01647 0.00000 0.01922 62 2S 0.00000 0.00000 -0.03876 0.00000 -0.02451 63 2PX 0.00000 0.35889 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.04930 0.00000 65 2PZ 0.00000 0.00000 0.01009 0.00000 0.07414 66 3S 0.00000 0.00000 0.04288 0.00000 -0.39431 67 3PX 0.00000 0.38570 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.23539 0.00000 69 3PZ 0.00000 0.00000 0.10998 0.00000 0.10000 70 4XX 0.00000 0.00000 -0.00381 0.00000 0.00423 71 4YY 0.00000 0.00000 -0.00793 0.00000 0.01408 72 4ZZ 0.00000 0.00000 0.02100 0.00000 -0.02021 73 4XY -0.02756 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.01715 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00978 0.00000 76 6 C 1S 0.00000 0.00000 0.02955 -0.01587 -0.04260 77 2S 0.00000 0.00000 -0.04931 -0.00026 0.03838 78 2PX -0.31614 -0.04200 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.07806 0.14797 0.10047 80 2PZ 0.00000 0.00000 -0.03248 0.08109 0.11892 81 3S 0.00000 0.00000 -0.26354 0.57552 1.00256 82 3PX -0.44583 -0.04134 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.13385 0.19827 0.23235 84 3PZ 0.00000 0.00000 -0.23738 0.35930 0.26088 85 4XX 0.00000 0.00000 0.00095 -0.00385 -0.00487 86 4YY 0.00000 0.00000 0.00708 0.00132 -0.01014 87 4ZZ 0.00000 0.00000 0.00033 0.00039 0.00954 88 4XY -0.00211 -0.01840 0.00000 0.00000 0.00000 89 4XZ -0.01571 0.02152 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.01377 -0.00958 0.00309 91 7 H 1S 0.00000 0.00000 0.04324 -0.02165 -0.01601 92 2S 0.00000 0.00000 0.52996 -0.73340 -0.87454 93 8 O 1S 0.00000 0.00000 -0.00227 0.00000 0.00330 94 2S 0.00000 0.00000 0.02440 0.00000 -0.01726 95 2PX 0.00000 -0.26991 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 -0.01214 0.00000 97 2PZ 0.00000 0.00000 -0.05883 0.00000 0.04888 98 3S 0.00000 0.00000 -0.07754 0.00000 0.01249 99 3PX 0.00000 -0.29248 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00974 0.00000 101 3PZ 0.00000 0.00000 -0.01537 0.00000 0.01744 102 4XX 0.00000 0.00000 0.00483 0.00000 -0.00322 103 4YY 0.00000 0.00000 0.00722 0.00000 -0.00339 104 4ZZ 0.00000 0.00000 0.00008 0.00000 0.00275 105 4XY -0.00468 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 -0.00226 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00575 0.00000 108 9 H 1S 0.00000 0.00000 0.04324 0.02165 -0.01601 109 2S 0.00000 0.00000 0.52996 0.73340 -0.87454 110 10 H 1S 0.00000 0.00000 0.05127 0.02294 -0.00910 111 2S 0.00000 0.00000 0.96026 1.35605 -0.43740 112 11 H 1S 0.00000 0.00000 0.05125 0.00000 0.01041 113 2S 0.00000 0.00000 1.06252 0.00000 1.84850 114 12 H 1S 0.00000 0.00000 0.05127 -0.02294 -0.00910 115 2S 0.00000 0.00000 0.96026 -1.35605 -0.43740 31 32 33 34 35 (A1)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 0.33703 0.35532 0.36853 0.45078 0.47424 1 1 C 1S -0.05483 -0.05959 0.00000 0.02206 -0.02731 2 2S 0.15326 0.09440 0.00000 0.01184 0.06396 3 2PX 0.00000 0.00000 0.23739 0.00000 0.00000 4 2PY 0.08245 0.06169 0.00000 0.08148 -0.00815 5 2PZ -0.06577 -0.02558 0.00000 0.08925 0.19821 6 3S -0.22074 0.98831 0.00000 -0.92065 0.42234 7 3PX 0.00000 0.00000 0.48640 0.00000 0.00000 8 3PY 1.21965 0.53558 0.00000 1.06295 0.17249 9 3PZ -0.69124 -0.16956 0.00000 0.69188 0.60494 10 4XX 0.00568 -0.00182 0.00000 0.00476 0.00443 11 4YY -0.00950 0.00586 0.00000 0.02479 0.00243 12 4ZZ -0.01347 -0.01394 0.00000 -0.02804 -0.01060 13 4XY 0.00000 0.00000 0.01125 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01233 0.00000 0.00000 15 4YZ -0.01300 -0.01256 0.00000 0.02287 -0.00062 16 2 C 1S 0.05277 0.00000 0.00000 -0.08589 -0.00524 17 2S -0.16274 0.00000 0.00000 0.09671 -0.00321 18 2PX 0.00000 0.00000 -0.22587 0.00000 0.00000 19 2PY 0.00000 -0.10053 0.00000 0.00000 0.00000 20 2PZ 0.01909 0.00000 0.00000 0.23891 -0.05760 21 3S 0.38038 0.00000 0.00000 2.36695 0.63518 22 3PX 0.00000 0.00000 -0.45778 0.00000 0.00000 23 3PY 0.00000 -0.42719 0.00000 0.00000 0.00000 24 3PZ 1.24614 0.00000 0.00000 1.39812 -0.33855 25 4XX -0.00794 0.00000 0.00000 -0.00305 0.00012 26 4YY 0.02039 0.00000 0.00000 -0.00800 -0.01915 27 4ZZ 0.00500 0.00000 0.00000 0.00650 0.02258 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01497 0.00000 0.00000 30 4YZ 0.00000 0.01550 0.00000 0.00000 0.00000 31 3 C 1S -0.05483 0.05959 0.00000 0.02206 -0.02731 32 2S 0.15326 -0.09440 0.00000 0.01184 0.06396 33 2PX 0.00000 0.00000 0.23739 0.00000 0.00000 34 2PY -0.08245 0.06169 0.00000 -0.08148 0.00815 35 2PZ -0.06577 0.02558 0.00000 0.08925 0.19821 36 3S -0.22074 -0.98831 0.00000 -0.92065 0.42234 37 3PX 0.00000 0.00000 0.48640 0.00000 0.00000 38 3PY -1.21965 0.53558 0.00000 -1.06295 -0.17249 39 3PZ -0.69124 0.16956 0.00000 0.69188 0.60494 40 4XX 0.00568 0.00182 0.00000 0.00476 0.00443 41 4YY -0.00950 -0.00586 0.00000 0.02479 0.00243 42 4ZZ -0.01347 0.01394 0.00000 -0.02804 -0.01060 43 4XY 0.00000 0.00000 -0.01125 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01233 0.00000 0.00000 45 4YZ 0.01300 -0.01256 0.00000 -0.02287 0.00062 46 4 C 1S 0.05449 -0.06575 0.00000 0.06081 0.00325 47 2S -0.14719 0.09608 0.00000 -0.10077 -0.05968 48 2PX 0.00000 0.00000 -0.28279 0.00000 0.00000 49 2PY 0.10344 -0.20033 0.00000 -0.12149 0.04494 50 2PZ -0.05509 0.01778 0.00000 0.05027 0.08356 51 3S 0.20955 1.05577 0.00000 -1.05699 0.40753 52 3PX 0.00000 0.00000 -0.54268 0.00000 0.00000 53 3PY 1.22578 -0.86279 0.00000 -0.42468 1.25203 54 3PZ -0.62025 0.20995 0.00000 -0.11072 0.65730 55 4XX -0.00472 -0.00326 0.00000 -0.00048 -0.00045 56 4YY 0.00762 0.00499 0.00000 0.00523 -0.03519 57 4ZZ 0.01231 -0.01221 0.00000 -0.00040 0.02844 58 4XY 0.00000 0.00000 0.02279 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00144 0.00000 0.00000 60 4YZ 0.00230 -0.00274 0.00000 0.02728 0.00238 61 5 C 1S -0.00823 0.00000 0.00000 -0.11657 0.03729 62 2S 0.09644 0.00000 0.00000 0.16356 -0.05233 63 2PX 0.00000 0.00000 0.43857 0.00000 0.00000 64 2PY 0.00000 0.07272 0.00000 0.00000 0.00000 65 2PZ -0.05760 0.00000 0.00000 -0.08389 0.23830 66 3S -0.79367 0.00000 0.00000 1.92679 -1.36088 67 3PX 0.00000 0.00000 0.61342 0.00000 0.00000 68 3PY 0.00000 0.06179 0.00000 0.00000 0.00000 69 3PZ 1.03531 0.00000 0.00000 -0.24164 2.37077 70 4XX 0.00935 0.00000 0.00000 0.00949 0.01668 71 4YY -0.01629 0.00000 0.00000 0.00295 0.01366 72 4ZZ 0.00963 0.00000 0.00000 -0.03163 -0.01288 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00203 0.00000 0.00000 75 4YZ 0.00000 -0.00267 0.00000 0.00000 0.00000 76 6 C 1S 0.05449 0.06575 0.00000 0.06081 0.00325 77 2S -0.14719 -0.09608 0.00000 -0.10077 -0.05968 78 2PX 0.00000 0.00000 -0.28279 0.00000 0.00000 79 2PY -0.10344 -0.20033 0.00000 0.12149 -0.04494 80 2PZ -0.05509 -0.01778 0.00000 0.05027 0.08356 81 3S 0.20955 -1.05577 0.00000 -1.05699 0.40753 82 3PX 0.00000 0.00000 -0.54268 0.00000 0.00000 83 3PY -1.22578 -0.86279 0.00000 0.42468 -1.25203 84 3PZ -0.62025 -0.20995 0.00000 -0.11072 0.65730 85 4XX -0.00472 0.00326 0.00000 -0.00048 -0.00045 86 4YY 0.00762 -0.00499 0.00000 0.00523 -0.03519 87 4ZZ 0.01231 0.01221 0.00000 -0.00040 0.02844 88 4XY 0.00000 0.00000 -0.02279 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00144 0.00000 0.00000 90 4YZ -0.00230 -0.00274 0.00000 -0.02728 -0.00238 91 7 H 1S 0.04415 0.02271 0.00000 -0.05891 -0.07862 92 2S 1.36616 1.44307 0.00000 -0.09162 0.36771 93 8 O 1S 0.01932 0.00000 0.00000 0.03338 0.08614 94 2S 0.01652 0.00000 0.00000 -0.07103 -0.10497 95 2PX 0.00000 0.00000 -0.19338 0.00000 0.00000 96 2PY 0.00000 -0.09174 0.00000 0.00000 0.00000 97 2PZ -0.01949 0.00000 0.00000 0.15236 0.11945 98 3S -0.53718 0.00000 0.00000 -0.37752 -1.53296 99 3PX 0.00000 0.00000 -0.27540 0.00000 0.00000 100 3PY 0.00000 -0.05929 0.00000 0.00000 0.00000 101 3PZ 0.12544 0.00000 0.00000 0.29156 0.63538 102 4XX 0.01825 0.00000 0.00000 0.00979 0.03570 103 4YY 0.02185 0.00000 0.00000 -0.00026 0.04922 104 4ZZ 0.00950 0.00000 0.00000 0.00149 -0.01079 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 -0.01061 0.00000 0.00000 107 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 108 9 H 1S 0.04415 -0.02271 0.00000 -0.05891 -0.07862 109 2S 1.36616 -1.44307 0.00000 -0.09162 0.36771 110 10 H 1S -0.02926 -0.01680 0.00000 -0.01734 0.03087 111 2S -1.35996 0.91009 0.00000 -0.21015 0.19653 112 11 H 1S 0.03407 0.00000 0.00000 0.04425 0.07542 113 2S 1.07476 0.00000 0.00000 0.72434 -0.45639 114 12 H 1S -0.02926 0.01680 0.00000 -0.01734 0.03087 115 2S -1.35996 -0.91009 0.00000 -0.21015 0.19653 36 37 38 39 40 (B2)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.48310 0.54131 0.55119 0.68457 0.69371 1 1 C 1S -0.07874 -0.02463 0.01218 0.02207 -0.10729 2 2S 0.07669 0.05792 0.04733 -0.06886 0.18727 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.22066 -0.07159 -0.11645 -0.17493 -0.13693 5 2PZ -0.01716 0.08626 -0.04968 -0.45635 0.15310 6 3S 2.44736 0.12420 -1.27012 -0.40462 3.74828 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -1.09098 0.06666 -0.67507 -0.44525 -2.33897 9 3PZ 0.23868 1.46536 -1.48611 -1.28355 1.29382 10 4XX -0.00189 0.00293 0.00756 -0.00764 0.01074 11 4YY 0.01117 0.01537 -0.02829 0.02314 0.00153 12 4ZZ -0.01522 -0.02283 0.02014 -0.01032 0.00711 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 -0.01206 0.03959 0.02961 0.01211 0.00035 16 2 C 1S 0.00000 0.00000 0.03540 0.00000 0.10743 17 2S 0.00000 0.00000 -0.00119 0.00000 -0.02825 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.18163 0.26809 0.00000 0.20061 0.00000 20 2PZ 0.00000 0.00000 -0.00405 0.00000 -0.12892 21 3S 0.00000 0.00000 -1.62555 0.00000 -3.66247 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.99963 0.78507 0.00000 -2.00562 0.00000 24 3PZ 0.00000 0.00000 -0.32650 0.00000 -2.85207 25 4XX 0.00000 0.00000 0.00531 0.00000 -0.01365 26 4YY 0.00000 0.00000 0.02850 0.00000 -0.00279 27 4ZZ 0.00000 0.00000 -0.03363 0.00000 0.02247 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 0.04429 0.02234 0.00000 0.03649 0.00000 31 3 C 1S 0.07874 0.02463 0.01218 -0.02207 -0.10729 32 2S -0.07669 -0.05792 0.04733 0.06886 0.18727 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.22066 -0.07159 0.11645 -0.17493 0.13693 35 2PZ 0.01716 -0.08626 -0.04968 0.45635 0.15310 36 3S -2.44736 -0.12420 -1.27012 0.40462 3.74828 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -1.09098 0.06666 0.67507 -0.44525 2.33897 39 3PZ -0.23868 -1.46536 -1.48611 1.28355 1.29382 40 4XX 0.00189 -0.00293 0.00756 0.00764 0.01074 41 4YY -0.01117 -0.01537 -0.02829 -0.02314 0.00153 42 4ZZ 0.01522 0.02283 0.02014 0.01032 0.00711 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 -0.01206 0.03959 -0.02961 0.01211 -0.00035 46 4 C 1S -0.01738 -0.08790 -0.00344 0.03829 0.10196 47 2S 0.02978 0.09777 -0.09387 -0.04127 0.06880 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.06204 0.13256 -0.15995 -0.16328 -0.05629 50 2PZ -0.15471 -0.11155 -0.25356 -0.09558 0.07664 51 3S 0.13683 2.29782 1.41758 -0.53236 -3.58047 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.31620 0.85799 -0.13254 0.78872 -2.03471 54 3PZ -1.28987 -0.17628 -1.69946 2.06106 1.51097 55 4XX -0.00005 0.00541 0.00102 -0.01856 -0.01925 56 4YY 0.00125 -0.00196 -0.00908 -0.02418 0.01478 57 4ZZ -0.00300 -0.01437 -0.00618 0.06371 0.04098 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 0.02703 -0.03161 0.01886 -0.00624 0.00012 61 5 C 1S 0.00000 0.00000 -0.09644 0.00000 -0.10708 62 2S 0.00000 0.00000 0.03618 0.00000 0.35594 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.15798 0.46225 0.00000 0.11271 0.00000 65 2PZ 0.00000 0.00000 0.07121 0.00000 -0.06963 66 3S 0.00000 0.00000 2.63199 0.00000 2.17484 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.74642 1.42367 0.00000 1.28972 0.00000 69 3PZ 0.00000 0.00000 1.81930 0.00000 -2.94048 70 4XX 0.00000 0.00000 0.02736 0.00000 0.01317 71 4YY 0.00000 0.00000 -0.04146 0.00000 0.04911 72 4ZZ 0.00000 0.00000 0.00986 0.00000 -0.05455 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00740 0.01906 0.00000 -0.05320 0.00000 76 6 C 1S 0.01738 0.08790 -0.00344 -0.03829 0.10196 77 2S -0.02978 -0.09777 -0.09387 0.04127 0.06880 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.06204 0.13256 0.15995 -0.16328 0.05629 80 2PZ 0.15471 0.11155 -0.25356 0.09558 0.07664 81 3S -0.13683 -2.29782 1.41758 0.53236 -3.58047 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.31620 0.85799 0.13254 0.78872 2.03471 84 3PZ 1.28987 0.17628 -1.69946 -2.06106 1.51097 85 4XX 0.00005 -0.00541 0.00102 0.01856 -0.01925 86 4YY -0.00125 0.00196 -0.00908 0.02418 0.01478 87 4ZZ 0.00300 0.01437 -0.00618 -0.06371 0.04098 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.02703 -0.03161 -0.01886 -0.00624 -0.00012 91 7 H 1S 0.07495 -0.07332 -0.05353 -0.04211 0.18255 92 2S -0.71034 -0.23181 0.25400 0.12335 -0.84025 93 8 O 1S 0.00000 0.00000 0.09026 0.00000 -0.02669 94 2S 0.00000 0.00000 -0.03076 0.00000 -0.09646 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY -0.01159 -0.15952 0.00000 0.19557 0.00000 97 2PZ 0.00000 0.00000 0.12075 0.00000 0.20137 98 3S 0.00000 0.00000 -2.02537 0.00000 1.41586 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.08255 -0.35910 0.00000 -0.11667 0.00000 101 3PZ 0.00000 0.00000 0.90061 0.00000 -0.36623 102 4XX 0.00000 0.00000 0.07606 0.00000 -0.05851 103 4YY 0.00000 0.00000 0.04982 0.00000 -0.05407 104 4ZZ 0.00000 0.00000 0.00852 0.00000 0.01962 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.00322 -0.01244 0.00000 0.02204 0.00000 108 9 H 1S -0.07495 0.07332 -0.05353 0.04211 0.18255 109 2S 0.71034 0.23181 0.25400 -0.12335 -0.84025 110 10 H 1S -0.08952 0.09461 -0.14044 -0.03768 -0.10098 111 2S -0.47829 -0.48217 0.25425 0.14401 1.02982 112 11 H 1S 0.00000 0.00000 -0.17394 0.00000 0.17076 113 2S 0.00000 0.00000 0.02297 0.00000 -1.17980 114 12 H 1S 0.08952 -0.09461 -0.14044 0.03768 -0.10098 115 2S 0.47829 0.48217 0.25425 -0.14401 1.02982 41 42 43 44 45 (B1)--V (B2)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 0.71093 0.73798 0.74683 0.77842 0.78106 1 1 C 1S 0.00000 0.02406 -0.02924 -0.04321 0.00000 2 2S 0.00000 -0.10166 -0.36032 -0.00604 0.00000 3 2PX 0.46572 0.00000 0.00000 0.00000 -0.59151 4 2PY 0.00000 0.07740 0.04663 -0.32036 0.00000 5 2PZ 0.00000 -0.06773 -0.20124 -0.24468 0.00000 6 3S 0.00000 0.28318 0.85941 0.44255 0.00000 7 3PX -0.37122 0.00000 0.00000 0.00000 0.63353 8 3PY 0.00000 1.40390 -0.58094 0.16564 0.00000 9 3PZ 0.00000 2.66618 0.32665 0.48253 0.00000 10 4XX 0.00000 -0.01877 0.01518 0.03821 0.00000 11 4YY 0.00000 0.02257 -0.02434 -0.07058 0.00000 12 4ZZ 0.00000 0.01410 -0.06377 -0.01657 0.00000 13 4XY -0.01593 0.00000 0.00000 0.00000 0.02844 14 4XZ 0.00824 0.00000 0.00000 0.00000 -0.03459 15 4YZ 0.00000 0.01686 -0.04607 0.01431 0.00000 16 2 C 1S 0.00000 0.00000 0.04320 0.05756 0.00000 17 2S 0.00000 0.00000 -0.41044 -0.12495 0.00000 18 2PX 0.48519 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.48665 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.27356 -0.10356 0.00000 21 3S 0.00000 0.00000 -0.46368 0.02943 0.00000 22 3PX -0.33283 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 2.29323 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.42483 -0.31370 0.00000 25 4XX 0.00000 0.00000 -0.01609 -0.03595 0.00000 26 4YY 0.00000 0.00000 -0.05211 0.10071 0.00000 27 4ZZ 0.00000 0.00000 0.02511 -0.01889 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.03370 29 4XZ 0.02070 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00841 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.02406 -0.02924 -0.04321 0.00000 32 2S 0.00000 0.10166 -0.36032 -0.00604 0.00000 33 2PX 0.46572 0.00000 0.00000 0.00000 0.59151 34 2PY 0.00000 0.07740 -0.04663 0.32036 0.00000 35 2PZ 0.00000 0.06773 -0.20124 -0.24468 0.00000 36 3S 0.00000 -0.28318 0.85941 0.44255 0.00000 37 3PX -0.37122 0.00000 0.00000 0.00000 -0.63353 38 3PY 0.00000 1.40390 0.58094 -0.16564 0.00000 39 3PZ 0.00000 -2.66618 0.32665 0.48253 0.00000 40 4XX 0.00000 0.01877 0.01518 0.03821 0.00000 41 4YY 0.00000 -0.02257 -0.02434 -0.07058 0.00000 42 4ZZ 0.00000 -0.01410 -0.06377 -0.01657 0.00000 43 4XY 0.01593 0.00000 0.00000 0.00000 0.02844 44 4XZ 0.00824 0.00000 0.00000 0.00000 0.03459 45 4YZ 0.00000 0.01686 0.04607 -0.01431 0.00000 46 4 C 1S 0.00000 0.03822 0.01539 -0.02853 0.00000 47 2S 0.00000 -0.02843 -0.48499 -0.00587 0.00000 48 2PX 0.40146 0.00000 0.00000 0.00000 0.45643 49 2PY 0.00000 -0.21683 -0.20728 0.35222 0.00000 50 2PZ 0.00000 -0.16201 0.14120 0.24947 0.00000 51 3S 0.00000 0.46026 -0.17734 -0.34111 0.00000 52 3PX -0.24890 0.00000 0.00000 0.00000 -0.40092 53 3PY 0.00000 -1.06657 -0.40988 -0.54789 0.00000 54 3PZ 0.00000 -2.30482 -0.17418 -0.08190 0.00000 55 4XX 0.00000 -0.03048 0.00778 0.03808 0.00000 56 4YY 0.00000 0.02403 -0.02519 -0.06835 0.00000 57 4ZZ 0.00000 0.05389 -0.08046 -0.01736 0.00000 58 4XY 0.00306 0.00000 0.00000 0.00000 0.02428 59 4XZ -0.01202 0.00000 0.00000 0.00000 -0.03636 60 4YZ 0.00000 0.01726 -0.04809 0.01345 0.00000 61 5 C 1S 0.00000 0.00000 -0.03511 0.04442 0.00000 62 2S 0.00000 0.00000 -0.44291 -0.13501 0.00000 63 2PX 0.32345 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.58860 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.23750 0.15828 0.00000 66 3S 0.00000 0.00000 1.78601 0.55769 0.00000 67 3PX -0.24992 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 -2.13519 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 -0.27182 -0.24911 0.00000 70 4XX 0.00000 0.00000 0.01527 -0.03951 0.00000 71 4YY 0.00000 0.00000 -0.08962 0.09792 0.00000 72 4ZZ 0.00000 0.00000 -0.01086 -0.00779 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.02144 74 4XZ -0.00589 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.04517 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.03822 0.01539 -0.02853 0.00000 77 2S 0.00000 0.02843 -0.48499 -0.00587 0.00000 78 2PX 0.40146 0.00000 0.00000 0.00000 -0.45643 79 2PY 0.00000 -0.21683 0.20728 -0.35222 0.00000 80 2PZ 0.00000 0.16201 0.14120 0.24947 0.00000 81 3S 0.00000 -0.46026 -0.17734 -0.34111 0.00000 82 3PX -0.24890 0.00000 0.00000 0.00000 0.40092 83 3PY 0.00000 -1.06657 0.40988 0.54789 0.00000 84 3PZ 0.00000 2.30482 -0.17418 -0.08190 0.00000 85 4XX 0.00000 0.03048 0.00778 0.03808 0.00000 86 4YY 0.00000 -0.02403 -0.02519 -0.06835 0.00000 87 4ZZ 0.00000 -0.05389 -0.08046 -0.01736 0.00000 88 4XY -0.00306 0.00000 0.00000 0.00000 0.02428 89 4XZ -0.01202 0.00000 0.00000 0.00000 0.03636 90 4YZ 0.00000 0.01726 0.04809 -0.01345 0.00000 91 7 H 1S 0.00000 -0.12834 0.07435 -0.29723 0.00000 92 2S 0.00000 -0.05935 -0.35305 -0.00911 0.00000 93 8 O 1S 0.00000 0.00000 0.02260 -0.00276 0.00000 94 2S 0.00000 0.00000 -0.01669 0.03204 0.00000 95 2PX 0.02582 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.01436 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00593 0.00117 0.00000 98 3S 0.00000 0.00000 -0.38863 0.00154 0.00000 99 3PX 0.02389 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.33835 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.28589 0.00879 0.00000 102 4XX 0.00000 0.00000 0.03114 -0.00189 0.00000 103 4YY 0.00000 0.00000 0.00257 0.01402 0.00000 104 4ZZ 0.00000 0.00000 0.00681 0.01167 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00898 106 4XZ -0.01689 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.02309 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.12834 0.07435 -0.29723 0.00000 109 2S 0.00000 0.05935 -0.35305 -0.00911 0.00000 110 10 H 1S 0.00000 -0.06858 0.02860 -0.32440 0.00000 111 2S 0.00000 0.02967 0.08986 0.16978 0.00000 112 11 H 1S 0.00000 0.00000 0.20491 0.01566 0.00000 113 2S 0.00000 0.00000 -0.40956 -0.10243 0.00000 114 12 H 1S 0.00000 0.06858 0.02860 -0.32440 0.00000 115 2S 0.00000 -0.02967 0.08986 0.16978 0.00000 46 47 48 49 50 (A1)--V (B1)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 0.78917 0.79487 0.80050 0.85014 0.85626 1 1 C 1S -0.01741 0.00000 -0.06382 0.00000 0.00000 2 2S -0.41779 0.00000 -0.27459 0.00000 0.00000 3 2PX 0.00000 -0.20529 0.00000 -0.48056 0.45657 4 2PY 0.25355 0.00000 -0.08734 0.00000 0.00000 5 2PZ 0.37709 0.00000 -0.03922 0.00000 0.00000 6 3S 0.80798 0.00000 0.18719 0.00000 0.00000 7 3PX 0.00000 0.18185 0.00000 0.82367 -0.80072 8 3PY -0.16805 0.00000 0.18599 0.00000 0.00000 9 3PZ -0.27213 0.00000 0.35541 0.00000 0.00000 10 4XX 0.02763 0.00000 0.06394 0.00000 0.00000 11 4YY -0.05094 0.00000 -0.09489 0.00000 0.00000 12 4ZZ -0.07158 0.00000 -0.10753 0.00000 0.00000 13 4XY 0.00000 0.03452 0.00000 0.01333 0.00242 14 4XZ 0.00000 0.02329 0.00000 0.01300 0.01493 15 4YZ 0.03043 0.00000 -0.02399 0.00000 0.00000 16 2 C 1S -0.06306 0.00000 0.00000 0.00000 0.00000 17 2S -0.53287 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 -0.65289 0.00000 0.00000 -0.63693 19 2PY 0.00000 0.00000 -0.63793 0.00000 0.00000 20 2PZ 0.04361 0.00000 0.00000 0.00000 0.00000 21 3S 0.57743 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.71811 0.00000 0.00000 1.16702 23 3PY 0.00000 0.00000 1.04133 0.00000 0.00000 24 3PZ -0.17617 0.00000 0.00000 0.00000 0.00000 25 4XX 0.07222 0.00000 0.00000 0.00000 0.00000 26 4YY -0.12345 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.13472 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.02173 0.00000 29 4XZ 0.00000 -0.04639 0.00000 0.00000 -0.00467 30 4YZ 0.00000 0.00000 0.04000 0.00000 0.00000 31 3 C 1S -0.01741 0.00000 0.06382 0.00000 0.00000 32 2S -0.41779 0.00000 0.27459 0.00000 0.00000 33 2PX 0.00000 -0.20529 0.00000 0.48056 0.45657 34 2PY -0.25355 0.00000 -0.08734 0.00000 0.00000 35 2PZ 0.37709 0.00000 0.03922 0.00000 0.00000 36 3S 0.80798 0.00000 -0.18719 0.00000 0.00000 37 3PX 0.00000 0.18185 0.00000 -0.82367 -0.80072 38 3PY 0.16805 0.00000 0.18599 0.00000 0.00000 39 3PZ -0.27213 0.00000 -0.35541 0.00000 0.00000 40 4XX 0.02763 0.00000 -0.06394 0.00000 0.00000 41 4YY -0.05094 0.00000 0.09489 0.00000 0.00000 42 4ZZ -0.07158 0.00000 0.10753 0.00000 0.00000 43 4XY 0.00000 -0.03452 0.00000 0.01333 -0.00242 44 4XZ 0.00000 0.02329 0.00000 -0.01300 0.01493 45 4YZ -0.03043 0.00000 -0.02399 0.00000 0.00000 46 4 C 1S 0.02345 0.00000 0.00478 0.00000 0.00000 47 2S -0.08523 0.00000 0.31547 0.00000 0.00000 48 2PX 0.00000 0.43556 0.00000 -0.61425 0.09378 49 2PY 0.09122 0.00000 -0.10283 0.00000 0.00000 50 2PZ 0.16328 0.00000 -0.36916 0.00000 0.00000 51 3S -0.13768 0.00000 -0.09036 0.00000 0.00000 52 3PX 0.00000 -0.43842 0.00000 0.94912 -0.14601 53 3PY -0.24982 0.00000 0.17459 0.00000 0.00000 54 3PZ 0.19211 0.00000 0.22545 0.00000 0.00000 55 4XX -0.00976 0.00000 -0.01630 0.00000 0.00000 56 4YY -0.01565 0.00000 0.05663 0.00000 0.00000 57 4ZZ 0.04200 0.00000 0.02777 0.00000 0.00000 58 4XY 0.00000 0.02126 0.00000 -0.01845 0.00360 59 4XZ 0.00000 0.00523 0.00000 -0.00198 -0.02129 60 4YZ 0.01674 0.00000 0.00799 0.00000 0.00000 61 5 C 1S 0.00987 0.00000 0.00000 0.00000 0.00000 62 2S 0.11097 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.47965 0.00000 0.00000 -0.57448 64 2PY 0.00000 0.00000 -0.22700 0.00000 0.00000 65 2PZ -0.05661 0.00000 0.00000 0.00000 0.00000 66 3S -0.29781 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 -0.42419 0.00000 0.00000 0.86418 68 3PY 0.00000 0.00000 0.22270 0.00000 0.00000 69 3PZ -0.41190 0.00000 0.00000 0.00000 0.00000 70 4XX -0.01032 0.00000 0.00000 0.00000 0.00000 71 4YY 0.04341 0.00000 0.00000 0.00000 0.00000 72 4ZZ -0.00608 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.01811 0.00000 74 4XZ 0.00000 -0.02086 0.00000 0.00000 -0.00461 75 4YZ 0.00000 0.00000 -0.02311 0.00000 0.00000 76 6 C 1S 0.02345 0.00000 -0.00478 0.00000 0.00000 77 2S -0.08523 0.00000 -0.31547 0.00000 0.00000 78 2PX 0.00000 0.43556 0.00000 0.61425 0.09378 79 2PY -0.09122 0.00000 -0.10283 0.00000 0.00000 80 2PZ 0.16328 0.00000 0.36916 0.00000 0.00000 81 3S -0.13768 0.00000 0.09036 0.00000 0.00000 82 3PX 0.00000 -0.43842 0.00000 -0.94912 -0.14601 83 3PY 0.24982 0.00000 0.17459 0.00000 0.00000 84 3PZ 0.19211 0.00000 -0.22545 0.00000 0.00000 85 4XX -0.00976 0.00000 0.01630 0.00000 0.00000 86 4YY -0.01565 0.00000 -0.05663 0.00000 0.00000 87 4ZZ 0.04200 0.00000 -0.02777 0.00000 0.00000 88 4XY 0.00000 -0.02126 0.00000 -0.01845 -0.00360 89 4XZ 0.00000 0.00523 0.00000 0.00198 -0.02129 90 4YZ -0.01674 0.00000 0.00799 0.00000 0.00000 91 7 H 1S -0.02859 0.00000 -0.11763 0.00000 0.00000 92 2S -0.07094 0.00000 -0.08557 0.00000 0.00000 93 8 O 1S -0.01584 0.00000 0.00000 0.00000 0.00000 94 2S 0.02682 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.11160 0.00000 0.00000 -0.11791 96 2PY 0.00000 0.00000 0.04710 0.00000 0.00000 97 2PZ 0.02651 0.00000 0.00000 0.00000 0.00000 98 3S 0.35986 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00394 0.00000 0.00000 -0.06103 100 3PY 0.00000 0.00000 -0.00207 0.00000 0.00000 101 3PZ -0.19746 0.00000 0.00000 0.00000 0.00000 102 4XX -0.01363 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00246 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.01147 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 -0.02523 0.00000 106 4XZ 0.00000 -0.02191 0.00000 0.00000 0.03277 107 4YZ 0.00000 0.00000 0.01851 0.00000 0.00000 108 9 H 1S -0.02859 0.00000 0.11763 0.00000 0.00000 109 2S -0.07094 0.00000 0.08557 0.00000 0.00000 110 10 H 1S -0.25642 0.00000 0.33556 0.00000 0.00000 111 2S -0.04761 0.00000 -0.00428 0.00000 0.00000 112 11 H 1S -0.49347 0.00000 0.00000 0.00000 0.00000 113 2S -0.03253 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.25642 0.00000 -0.33556 0.00000 0.00000 115 2S -0.04761 0.00000 0.00428 0.00000 0.00000 51 52 53 54 55 (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.86357 0.87545 0.94472 0.98689 1.00799 1 1 C 1S 0.01486 -0.03396 0.00000 -0.00092 0.03556 2 2S -0.19164 0.03448 0.00000 -0.08770 -0.24197 3 2PX 0.00000 0.00000 -0.33406 0.00000 0.00000 4 2PY -0.02461 -0.03218 0.00000 0.23463 -0.63121 5 2PZ -0.28342 -0.06219 0.00000 -0.21380 0.29939 6 3S 0.44926 0.70643 0.00000 2.72329 -0.31613 7 3PX 0.00000 0.00000 1.01030 0.00000 0.00000 8 3PY -0.59593 -0.29350 0.00000 -1.46237 2.15598 9 3PZ -0.75260 0.59203 0.00000 1.62976 -0.91841 10 4XX -0.01150 0.02014 0.00000 -0.02043 -0.04127 11 4YY -0.04340 -0.02219 0.00000 0.01047 0.04955 12 4ZZ 0.04776 -0.00652 0.00000 0.06887 -0.06245 13 4XY 0.00000 0.00000 -0.00370 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00154 0.00000 0.00000 15 4YZ 0.02363 0.04753 0.00000 0.03649 -0.06449 16 2 C 1S 0.00000 0.02618 0.00000 0.00594 0.00000 17 2S 0.00000 -0.02302 0.00000 0.11072 0.00000 18 2PX 0.00000 0.00000 0.31533 0.00000 0.00000 19 2PY -0.02509 0.00000 0.00000 0.00000 -0.03401 20 2PZ 0.00000 0.04502 0.00000 0.42690 0.00000 21 3S 0.00000 -0.31682 0.00000 -1.40001 0.00000 22 3PX 0.00000 0.00000 -0.92579 0.00000 0.00000 23 3PY -1.29066 0.00000 0.00000 0.00000 0.56548 24 3PZ 0.00000 -0.74532 0.00000 -2.35429 0.00000 25 4XX 0.00000 -0.00837 0.00000 0.01634 0.00000 26 4YY 0.00000 0.02212 0.00000 0.00156 0.00000 27 4ZZ 0.00000 -0.01668 0.00000 -0.04952 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00033 0.00000 0.00000 30 4YZ -0.00663 0.00000 0.00000 0.00000 0.07393 31 3 C 1S -0.01486 -0.03396 0.00000 -0.00092 -0.03556 32 2S 0.19164 0.03448 0.00000 -0.08770 0.24197 33 2PX 0.00000 0.00000 -0.33406 0.00000 0.00000 34 2PY -0.02461 0.03218 0.00000 -0.23463 -0.63121 35 2PZ 0.28342 -0.06219 0.00000 -0.21380 -0.29939 36 3S -0.44926 0.70643 0.00000 2.72329 0.31613 37 3PX 0.00000 0.00000 1.01030 0.00000 0.00000 38 3PY -0.59593 0.29350 0.00000 1.46237 2.15598 39 3PZ 0.75260 0.59203 0.00000 1.62976 0.91841 40 4XX 0.01150 0.02014 0.00000 -0.02043 0.04127 41 4YY 0.04340 -0.02219 0.00000 0.01047 -0.04955 42 4ZZ -0.04776 -0.00652 0.00000 0.06887 0.06245 43 4XY 0.00000 0.00000 0.00370 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00154 0.00000 0.00000 45 4YZ 0.02363 -0.04753 0.00000 -0.03649 -0.06449 46 4 C 1S 0.04205 0.02117 0.00000 -0.00232 0.01581 47 2S 0.23672 -0.17162 0.00000 -0.29942 0.08466 48 2PX 0.00000 0.00000 0.47214 0.00000 0.00000 49 2PY 0.19796 -0.19648 0.00000 0.06486 0.25358 50 2PZ 0.38895 -0.00913 0.00000 -0.45975 -0.12096 51 3S -0.22870 0.05016 0.00000 -1.65259 -0.74571 52 3PX 0.00000 0.00000 -1.26827 0.00000 0.00000 53 3PY 0.35399 0.31346 0.00000 -1.26190 -1.21680 54 3PZ 0.44871 0.44767 0.00000 2.36870 0.67541 55 4XX -0.05101 -0.02248 0.00000 0.03194 -0.00126 56 4YY 0.09438 0.05463 0.00000 -0.06481 0.02027 57 4ZZ 0.07340 -0.04210 0.00000 -0.07228 -0.02721 58 4XY 0.00000 0.00000 0.01756 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00169 0.00000 0.00000 60 4YZ -0.01787 0.01542 0.00000 0.03533 0.02700 61 5 C 1S 0.00000 0.03874 0.00000 -0.04270 0.00000 62 2S 0.00000 -0.32702 0.00000 -0.22515 0.00000 63 2PX 0.00000 0.00000 -0.60878 0.00000 0.00000 64 2PY -0.30887 0.00000 0.00000 0.00000 -0.03516 65 2PZ 0.00000 -0.96183 0.00000 0.07046 0.00000 66 3S 0.00000 -0.51183 0.00000 -0.21512 0.00000 67 3PX 0.00000 0.00000 1.54497 0.00000 0.00000 68 3PY 1.63936 0.00000 0.00000 0.00000 -0.07775 69 3PZ 0.00000 1.16995 0.00000 -2.70050 0.00000 70 4XX 0.00000 -0.02667 0.00000 0.04890 0.00000 71 4YY 0.00000 -0.10869 0.00000 -0.04742 0.00000 72 4ZZ 0.00000 0.12562 0.00000 -0.15709 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.03329 0.00000 0.00000 75 4YZ 0.03632 0.00000 0.00000 0.00000 0.04630 76 6 C 1S -0.04205 0.02117 0.00000 -0.00232 -0.01581 77 2S -0.23672 -0.17162 0.00000 -0.29942 -0.08466 78 2PX 0.00000 0.00000 0.47214 0.00000 0.00000 79 2PY 0.19796 0.19648 0.00000 -0.06486 0.25358 80 2PZ -0.38895 -0.00913 0.00000 -0.45975 0.12096 81 3S 0.22870 0.05016 0.00000 -1.65259 0.74571 82 3PX 0.00000 0.00000 -1.26827 0.00000 0.00000 83 3PY 0.35399 -0.31346 0.00000 1.26190 -1.21680 84 3PZ -0.44871 0.44767 0.00000 2.36870 -0.67541 85 4XX 0.05101 -0.02248 0.00000 0.03194 0.00126 86 4YY -0.09438 0.05463 0.00000 -0.06481 -0.02027 87 4ZZ -0.07340 -0.04210 0.00000 -0.07228 0.02721 88 4XY 0.00000 0.00000 -0.01756 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00169 0.00000 0.00000 90 4YZ -0.01787 -0.01542 0.00000 -0.03533 0.02700 91 7 H 1S -0.38863 -0.01641 0.00000 -0.15715 -0.13537 92 2S 0.08813 -0.15098 0.00000 -0.88673 0.73192 93 8 O 1S 0.00000 -0.03122 0.00000 -0.03249 0.00000 94 2S 0.00000 0.09723 0.00000 0.13115 0.00000 95 2PX 0.00000 0.00000 -0.13413 0.00000 0.00000 96 2PY -0.27992 0.00000 0.00000 0.00000 -0.01064 97 2PZ 0.00000 -0.36408 0.00000 0.38235 0.00000 98 3S 0.00000 -0.32446 0.00000 1.36372 0.00000 99 3PX 0.00000 0.00000 -0.15811 0.00000 0.00000 100 3PY -0.18911 0.00000 0.00000 0.00000 0.01071 101 3PZ 0.00000 -0.15047 0.00000 -0.94632 0.00000 102 4XX 0.00000 0.04882 0.00000 -0.00060 0.00000 103 4YY 0.00000 0.05024 0.00000 0.06551 0.00000 104 4ZZ 0.00000 -0.16364 0.00000 0.12994 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.03995 0.00000 0.00000 107 4YZ -0.00973 0.00000 0.00000 0.00000 -0.00379 108 9 H 1S 0.38863 -0.01641 0.00000 -0.15715 0.13537 109 2S -0.08813 -0.15098 0.00000 -0.88673 -0.73192 110 10 H 1S 0.04249 -0.19939 0.00000 -0.13706 -0.45348 111 2S -0.09931 0.43456 0.00000 0.89958 1.81492 112 11 H 1S 0.00000 0.02788 0.00000 -0.02760 0.00000 113 2S 0.00000 -0.34967 0.00000 -0.96681 0.00000 114 12 H 1S -0.04249 -0.19939 0.00000 -0.13706 0.45348 115 2S 0.09931 0.43456 0.00000 0.89958 -1.81492 56 57 58 59 60 (A1)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 1.01235 1.04314 1.04631 1.10852 1.10970 1 1 C 1S 0.00726 -0.00974 -0.00763 -0.00302 0.00360 2 2S -0.06905 0.30710 0.30644 -0.50207 0.12976 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.44013 0.38862 0.16171 -0.31989 -0.02777 5 2PZ 0.15362 -0.19654 0.03295 -0.07762 0.38990 6 3S -0.79754 -0.11112 -0.99596 1.94915 -0.78814 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 2.25759 -1.24886 -0.23500 0.56887 -0.85281 9 3PZ -0.40415 0.75094 -0.73219 1.08689 -1.73960 10 4XX 0.00563 0.02294 0.03102 -0.03075 -0.02518 11 4YY -0.08282 -0.01985 0.00269 -0.03872 0.08905 12 4ZZ 0.02591 0.05546 -0.01205 0.00235 -0.04908 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 -0.02054 0.01907 0.07285 -0.04727 -0.04235 16 2 C 1S -0.02995 -0.02578 0.00000 -0.01035 0.00855 17 2S 0.12452 0.39052 0.00000 -0.69652 0.40869 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.10734 0.00000 0.00000 20 2PZ -0.81404 -0.41736 0.00000 0.32785 0.18074 21 3S 1.86634 -1.45212 0.00000 1.99777 -2.33659 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.69892 0.00000 0.00000 24 3PZ 3.41335 0.37621 0.00000 -0.74435 -0.37885 25 4XX 0.02091 0.06134 0.00000 -0.01377 -0.01958 26 4YY 0.10407 0.07906 0.00000 -0.04919 -0.04660 27 4ZZ -0.04534 -0.10823 0.00000 -0.05482 0.11703 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 0.00247 0.00000 0.00000 31 3 C 1S 0.00726 -0.00974 0.00763 -0.00302 0.00360 32 2S -0.06905 0.30710 -0.30644 -0.50207 0.12976 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.44013 -0.38862 0.16171 0.31989 0.02777 35 2PZ 0.15362 -0.19654 -0.03295 -0.07762 0.38990 36 3S -0.79754 -0.11112 0.99596 1.94915 -0.78814 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -2.25759 1.24886 -0.23500 -0.56887 0.85281 39 3PZ -0.40415 0.75094 0.73219 1.08689 -1.73960 40 4XX 0.00563 0.02294 -0.03102 -0.03075 -0.02518 41 4YY -0.08282 -0.01985 -0.00269 -0.03872 0.08905 42 4ZZ 0.02591 0.05546 0.01205 0.00235 -0.04908 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 0.02054 -0.01907 0.07285 0.04727 0.04235 46 4 C 1S 0.00956 0.02174 0.02647 0.00439 0.00024 47 2S -0.22986 -0.02641 -0.45278 -0.06916 -0.45665 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.08503 0.39859 0.51623 0.31237 0.44185 50 2PZ -0.20787 -0.12154 -0.42498 -0.39155 0.16104 51 3S 0.86890 -0.84845 0.55584 -0.70438 1.47337 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.67241 -1.54288 -1.32247 -0.49538 -1.61010 54 3PZ 0.68026 0.48406 1.51328 1.57010 -1.51366 55 4XX -0.02056 -0.02416 -0.04936 -0.03288 -0.01700 56 4YY -0.00313 0.02346 0.04623 0.05672 -0.07712 57 4ZZ 0.00750 -0.02464 -0.07207 -0.05556 0.01260 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 -0.03127 -0.05207 -0.07298 -0.04858 -0.04015 61 5 C 1S -0.02621 0.00926 0.00000 0.00393 -0.01996 62 2S -0.01487 -0.24773 0.00000 0.31504 -0.93089 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.09484 0.00000 0.00000 65 2PZ -0.12530 0.16049 0.00000 -0.01291 -0.10084 66 3S -1.84066 2.27108 0.00000 -0.81873 3.81332 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.49552 0.00000 0.00000 69 3PZ -0.38971 -0.67287 0.00000 -0.65505 -0.19396 70 4XX 0.04356 -0.04529 0.00000 -0.02101 -0.00355 71 4YY -0.03697 -0.02873 0.00000 -0.01933 -0.03315 72 4ZZ -0.11025 0.13701 0.00000 0.12032 -0.07441 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.01773 0.00000 0.00000 76 6 C 1S 0.00956 0.02174 -0.02647 0.00439 0.00024 77 2S -0.22986 -0.02641 0.45278 -0.06916 -0.45665 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.08503 -0.39859 0.51623 -0.31237 -0.44185 80 2PZ -0.20787 -0.12154 0.42498 -0.39155 0.16104 81 3S 0.86890 -0.84845 -0.55584 -0.70438 1.47337 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.67241 1.54288 -1.32247 0.49538 1.61010 84 3PZ 0.68026 0.48406 -1.51328 1.57010 -1.51366 85 4XX -0.02056 -0.02416 0.04936 -0.03288 -0.01700 86 4YY -0.00313 0.02346 -0.04623 0.05672 -0.07712 87 4ZZ 0.00750 -0.02464 0.07207 -0.05556 0.01260 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.03127 0.05207 -0.07298 0.04858 0.04015 91 7 H 1S 0.04757 0.32028 -0.40216 0.31466 0.16509 92 2S -0.16650 -1.07577 1.71864 -0.99591 -0.74844 93 8 O 1S -0.01920 0.01187 0.00000 -0.00573 0.00226 94 2S 0.08701 -0.20757 0.00000 -0.36349 0.24936 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.08043 0.00000 0.00000 97 2PZ 0.22922 -0.20422 0.00000 -0.17239 0.05043 98 3S 0.54180 0.08833 0.00000 1.00939 -0.91215 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 -0.04870 0.00000 0.00000 101 3PZ -0.63528 0.52256 0.00000 0.18158 -0.01883 102 4XX 0.01103 -0.04631 0.00000 -0.13936 0.15260 103 4YY 0.03857 -0.06472 0.00000 -0.09747 0.06080 104 4ZZ 0.07045 -0.11570 0.00000 -0.13887 0.02898 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.03964 0.00000 0.00000 108 9 H 1S 0.04757 0.32028 0.40216 0.31466 0.16509 109 2S -0.16650 -1.07577 -1.71864 -0.99591 -0.74844 110 10 H 1S 0.09950 -0.20085 0.14892 0.19078 0.21892 111 2S -1.10577 1.09287 -0.32865 -0.52687 -0.31448 112 11 H 1S -0.44330 -0.37664 0.00000 0.12039 0.19346 113 2S 2.16293 0.97663 0.00000 -0.85192 -0.20716 114 12 H 1S 0.09950 -0.20085 -0.14892 0.19078 0.21892 115 2S -1.10577 1.09287 0.32865 -0.52687 -0.31448 61 62 63 64 65 (B2)--V (B2)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 1.11452 1.17784 1.23025 1.24199 1.24355 1 1 C 1S 0.01473 0.02026 0.01496 -0.02368 0.00000 2 2S 0.65818 0.70022 0.33978 -0.59065 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01952 4 2PY -0.22657 0.01241 -0.01832 -0.17535 0.00000 5 2PZ -0.47260 0.29157 -0.23283 0.05193 0.00000 6 3S -2.46428 -2.43201 -1.71714 2.92807 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.07122 8 3PY 1.65237 -1.33643 0.47904 0.33368 0.00000 9 3PZ 3.14587 -2.99097 0.96153 -0.42132 0.00000 10 4XX -0.00895 -0.02705 0.00784 -0.01355 0.00000 11 4YY 0.02629 0.11054 -0.01692 -0.08543 0.00000 12 4ZZ 0.08006 0.01659 0.04894 0.01523 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.03146 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00632 15 4YZ -0.08974 -0.03145 -0.06160 0.05258 0.00000 16 2 C 1S 0.00000 0.00000 -0.03682 0.00000 0.00000 17 2S 0.00000 0.00000 -1.13151 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.02065 19 2PY -0.70399 0.03151 0.00000 0.09984 0.00000 20 2PZ 0.00000 0.00000 -0.00300 0.00000 0.00000 21 3S 0.00000 0.00000 4.05585 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.09457 23 3PY 4.60110 -2.02917 0.00000 -1.51983 0.00000 24 3PZ 0.00000 0.00000 0.25914 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00823 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.01623 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.14211 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 -0.02780 30 4YZ 0.11709 0.01697 0.00000 -0.02534 0.00000 31 3 C 1S -0.01473 -0.02026 0.01496 0.02368 0.00000 32 2S -0.65818 -0.70022 0.33978 0.59065 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 -0.01952 34 2PY -0.22657 0.01241 0.01832 -0.17535 0.00000 35 2PZ 0.47260 -0.29157 -0.23283 -0.05193 0.00000 36 3S 2.46428 2.43201 -1.71714 -2.92807 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.07122 38 3PY 1.65237 -1.33643 -0.47904 0.33368 0.00000 39 3PZ -3.14587 2.99097 0.96153 0.42132 0.00000 40 4XX 0.00895 0.02705 0.00784 0.01355 0.00000 41 4YY -0.02629 -0.11054 -0.01692 0.08543 0.00000 42 4ZZ -0.08006 -0.01659 0.04894 -0.01523 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.03146 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00632 45 4YZ -0.08974 -0.03145 0.06160 0.05258 0.00000 46 4 C 1S -0.00771 -0.01601 0.01788 -0.02981 0.00000 47 2S -0.49631 -0.09145 0.66239 -0.81806 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.01202 49 2PY 0.08597 -0.38534 0.06294 -0.08181 0.00000 50 2PZ 0.12237 -0.26321 0.05746 0.05224 0.00000 51 3S 2.14675 0.23648 -1.92386 1.81525 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.28418 53 3PY -0.62838 2.81251 -0.14281 0.17558 0.00000 54 3PZ -1.22324 3.69322 -0.66451 -0.50664 0.00000 55 4XX 0.00735 0.03707 -0.00960 0.03177 0.00000 56 4YY -0.07698 0.03126 0.05344 -0.11139 0.00000 57 4ZZ -0.00238 -0.08546 0.05208 -0.04445 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.06714 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00647 60 4YZ 0.02902 0.05374 -0.05357 -0.00288 0.00000 61 5 C 1S 0.00000 0.00000 -0.03535 0.00000 0.00000 62 2S 0.00000 0.00000 -0.75556 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.22829 64 2PY -0.01189 -0.62086 0.00000 -0.02460 0.00000 65 2PZ 0.00000 0.00000 -0.07852 0.00000 0.00000 66 3S 0.00000 0.00000 2.79746 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.88422 68 3PY -0.44119 5.22991 0.00000 -0.06869 0.00000 69 3PZ 0.00000 0.00000 0.41207 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00317 0.00000 0.00000 71 4YY 0.00000 0.00000 0.02039 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.12191 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00447 75 4YZ -0.01723 -0.08591 0.00000 -0.13394 0.00000 76 6 C 1S 0.00771 0.01601 0.01788 0.02981 0.00000 77 2S 0.49631 0.09145 0.66239 0.81806 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 -0.01202 79 2PY 0.08597 -0.38534 -0.06294 -0.08181 0.00000 80 2PZ -0.12237 0.26321 0.05746 -0.05224 0.00000 81 3S -2.14675 -0.23648 -1.92386 -1.81525 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.28418 83 3PY -0.62838 2.81251 0.14281 0.17558 0.00000 84 3PZ 1.22324 -3.69322 -0.66451 0.50664 0.00000 85 4XX -0.00735 -0.03707 -0.00960 -0.03177 0.00000 86 4YY 0.07698 -0.03126 0.05344 0.11139 0.00000 87 4ZZ 0.00238 0.08546 0.05208 0.04445 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.06714 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00647 90 4YZ 0.02902 0.05374 0.05357 -0.00288 0.00000 91 7 H 1S 0.02796 -0.08823 0.18843 0.07991 0.00000 92 2S 0.14962 -0.45885 0.29399 0.05249 0.00000 93 8 O 1S 0.00000 0.00000 0.01538 0.00000 0.00000 94 2S 0.00000 0.00000 0.16576 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 -0.93745 96 2PY -0.11804 -0.14206 0.00000 -0.52223 0.00000 97 2PZ 0.00000 0.00000 0.34593 0.00000 0.00000 98 3S 0.00000 0.00000 -1.04773 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 1.28781 100 3PY 0.13266 -0.45316 0.00000 0.70778 0.00000 101 3PZ 0.00000 0.00000 -0.29963 0.00000 0.00000 102 4XX 0.00000 0.00000 0.16657 0.00000 0.00000 103 4YY 0.00000 0.00000 0.05263 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.02007 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.03489 107 4YZ 0.00658 0.06550 0.00000 0.08065 0.00000 108 9 H 1S -0.02796 0.08823 0.18843 -0.07991 0.00000 109 2S -0.14962 0.45885 0.29399 -0.05249 0.00000 110 10 H 1S -0.08746 -0.07112 0.11004 0.30073 0.00000 111 2S -0.27546 -0.02431 0.26077 0.54584 0.00000 112 11 H 1S 0.00000 0.00000 -0.17615 0.00000 0.00000 113 2S 0.00000 0.00000 -0.41137 0.00000 0.00000 114 12 H 1S 0.08746 0.07112 0.11004 -0.30073 0.00000 115 2S 0.27546 0.02431 0.26077 -0.54584 0.00000 66 67 68 69 70 (A1)--V (A1)--V (B2)--V (B2)--V (A2)--V Eigenvalues -- 1.28577 1.35096 1.35200 1.43612 1.45465 1 1 C 1S -0.00054 -0.01352 -0.00495 -0.01054 0.00000 2 2S 0.38185 -0.59514 0.02941 -0.49490 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00138 4 2PY -0.25552 -0.00332 -0.29571 0.16940 0.00000 5 2PZ 0.13059 -0.00140 0.07142 -0.13773 0.00000 6 3S 0.25973 1.22020 1.63062 -0.08573 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00561 8 3PY 1.23407 1.41184 1.11774 -0.81722 0.00000 9 3PZ 1.09748 -0.37459 -0.33341 0.01035 0.00000 10 4XX -0.01844 0.01632 -0.03151 0.01562 0.00000 11 4YY 0.03387 -0.06422 -0.05098 -0.02117 0.00000 12 4ZZ 0.03136 -0.03985 0.08550 -0.02908 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.16772 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.29445 15 4YZ 0.03893 0.07041 0.05036 -0.04819 0.00000 16 2 C 1S -0.01269 0.01492 0.00000 0.00000 0.00000 17 2S -0.12525 0.74947 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00306 0.06988 0.00000 20 2PZ 0.39095 0.19884 0.00000 0.00000 0.00000 21 3S 2.71418 -0.67158 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.69248 -0.25548 0.00000 24 3PZ -1.31554 0.75899 0.00000 0.00000 0.00000 25 4XX -0.03395 -0.03163 0.00000 0.00000 0.00000 26 4YY 0.10020 0.04773 0.00000 0.00000 0.00000 27 4ZZ -0.09149 0.08144 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.34048 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.03067 -0.06989 0.00000 31 3 C 1S -0.00054 -0.01352 0.00495 0.01054 0.00000 32 2S 0.38185 -0.59514 -0.02941 0.49490 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 -0.00138 34 2PY 0.25552 0.00332 -0.29571 0.16940 0.00000 35 2PZ 0.13059 -0.00140 -0.07142 0.13773 0.00000 36 3S 0.25973 1.22020 -1.63062 0.08573 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00561 38 3PY -1.23407 -1.41184 1.11774 -0.81722 0.00000 39 3PZ 1.09748 -0.37459 0.33341 -0.01035 0.00000 40 4XX -0.01844 0.01632 0.03151 -0.01562 0.00000 41 4YY 0.03387 -0.06422 0.05098 0.02117 0.00000 42 4ZZ 0.03136 -0.03985 -0.08550 0.02908 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.16772 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.29445 45 4YZ -0.03893 -0.07041 0.05036 -0.04819 0.00000 46 4 C 1S 0.01229 0.00784 -0.01003 -0.03679 0.00000 47 2S -0.04434 0.39719 -0.44845 -0.53717 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.02608 49 2PY -0.24319 -0.01698 -0.18031 0.16248 0.00000 50 2PZ 0.11982 -0.01401 0.24285 -0.13671 0.00000 51 3S -1.58854 -0.49595 0.81774 4.74877 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.02271 53 3PY 0.85683 1.63495 0.17586 0.78908 0.00000 54 3PZ 0.68442 -0.17977 -1.22326 3.03775 0.00000 55 4XX 0.02408 -0.02059 0.01978 0.00556 0.00000 56 4YY -0.04111 0.07767 -0.00075 -0.07080 0.00000 57 4ZZ -0.00590 0.01383 -0.06059 0.01202 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.15968 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.29183 60 4YZ -0.07299 -0.04424 -0.00539 0.14166 0.00000 61 5 C 1S -0.01088 -0.00225 0.00000 0.00000 0.00000 62 2S -0.63741 -0.27488 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.16677 -0.60605 0.00000 65 2PZ 0.39669 0.17284 0.00000 0.00000 0.00000 66 3S 0.59418 -0.88636 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.03007 6.45421 0.00000 69 3PZ -1.26060 1.07059 0.00000 0.00000 0.00000 70 4XX 0.04750 0.03154 0.00000 0.00000 0.00000 71 4YY -0.14942 -0.04621 0.00000 0.00000 0.00000 72 4ZZ 0.02610 -0.04058 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.35131 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.04966 0.05668 0.00000 76 6 C 1S 0.01229 0.00784 0.01003 0.03679 0.00000 77 2S -0.04434 0.39719 0.44845 0.53717 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.02608 79 2PY 0.24319 0.01698 -0.18031 0.16248 0.00000 80 2PZ 0.11982 -0.01401 -0.24285 0.13671 0.00000 81 3S -1.58854 -0.49595 -0.81774 -4.74877 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.02271 83 3PY -0.85683 -1.63495 0.17586 0.78908 0.00000 84 3PZ 0.68442 -0.17977 1.22326 -3.03775 0.00000 85 4XX 0.02408 -0.02059 -0.01978 -0.00556 0.00000 86 4YY -0.04111 0.07767 0.00075 0.07080 0.00000 87 4ZZ -0.00590 0.01383 0.06059 -0.01202 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.15968 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.29183 90 4YZ 0.07299 0.04424 -0.00539 0.14166 0.00000 91 7 H 1S 0.13445 0.48157 -0.14051 0.45770 0.00000 92 2S 0.36298 0.60890 -0.18631 0.69050 0.00000 93 8 O 1S -0.00124 0.01726 0.00000 0.00000 0.00000 94 2S 0.14783 0.03971 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.62737 0.22121 0.00000 97 2PZ -0.30342 0.23533 0.00000 0.00000 0.00000 98 3S 0.14139 -0.61391 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 -0.91854 -1.32852 0.00000 101 3PZ 0.44279 -0.15107 0.00000 0.00000 0.00000 102 4XX 0.01804 0.07703 0.00000 0.00000 0.00000 103 4YY -0.00254 0.01025 0.00000 0.00000 0.00000 104 4ZZ 0.07190 0.02675 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.07779 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 -0.07619 -0.10996 0.00000 108 9 H 1S 0.13445 0.48157 0.14051 -0.45770 0.00000 109 2S 0.36298 0.60890 0.18631 -0.69050 0.00000 110 10 H 1S -0.07314 -0.50394 0.38096 -0.10309 0.00000 111 2S -0.23933 -0.65934 0.60936 -0.17436 0.00000 112 11 H 1S -0.49440 0.35931 0.00000 0.00000 0.00000 113 2S -0.80580 0.37620 0.00000 0.00000 0.00000 114 12 H 1S -0.07314 -0.50394 -0.38096 0.10309 0.00000 115 2S -0.23933 -0.65934 -0.60936 0.17436 0.00000 71 72 73 74 75 (A1)--V (B1)--V (B2)--V (B1)--V (A2)--V Eigenvalues -- 1.53543 1.60062 1.63366 1.65190 1.67987 1 1 C 1S 0.00491 0.00000 -0.03293 0.00000 0.00000 2 2S 0.11095 0.00000 -0.68396 0.00000 0.00000 3 2PX 0.00000 -0.04168 0.00000 -0.08216 0.07779 4 2PY 0.04124 0.00000 0.25226 0.00000 0.00000 5 2PZ 0.19957 0.00000 0.00321 0.00000 0.00000 6 3S -0.78547 0.00000 2.86007 0.00000 0.00000 7 3PX 0.00000 -0.03162 0.00000 -0.00693 0.10522 8 3PY 0.93003 0.00000 -2.95942 0.00000 0.00000 9 3PZ -0.70189 0.00000 1.66768 0.00000 0.00000 10 4XX 0.04337 0.00000 0.02257 0.00000 0.00000 11 4YY -0.09873 0.00000 -0.05288 0.00000 0.00000 12 4ZZ 0.05933 0.00000 0.00938 0.00000 0.00000 13 4XY 0.00000 -0.32411 0.00000 -0.16929 0.31137 14 4XZ 0.00000 0.11990 0.00000 0.34501 0.08892 15 4YZ -0.01575 0.00000 -0.06888 0.00000 0.00000 16 2 C 1S -0.02754 0.00000 0.00000 0.00000 0.00000 17 2S -0.64059 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 -0.07635 0.00000 -0.00588 0.00000 19 2PY 0.00000 0.00000 -0.27656 0.00000 0.00000 20 2PZ -0.29373 0.00000 0.00000 0.00000 0.00000 21 3S 1.74874 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00910 0.00000 0.07606 0.00000 23 3PY 0.00000 0.00000 -0.04012 0.00000 0.00000 24 3PZ 3.39266 0.00000 0.00000 0.00000 0.00000 25 4XX 0.06830 0.00000 0.00000 0.00000 0.00000 26 4YY -0.10313 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00228 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.45309 29 4XZ 0.00000 0.38529 0.00000 0.16406 0.00000 30 4YZ 0.00000 0.00000 -0.11202 0.00000 0.00000 31 3 C 1S 0.00491 0.00000 0.03293 0.00000 0.00000 32 2S 0.11095 0.00000 0.68396 0.00000 0.00000 33 2PX 0.00000 -0.04168 0.00000 -0.08216 -0.07779 34 2PY -0.04124 0.00000 0.25226 0.00000 0.00000 35 2PZ 0.19957 0.00000 -0.00321 0.00000 0.00000 36 3S -0.78547 0.00000 -2.86007 0.00000 0.00000 37 3PX 0.00000 -0.03162 0.00000 -0.00693 -0.10522 38 3PY -0.93003 0.00000 -2.95942 0.00000 0.00000 39 3PZ -0.70189 0.00000 -1.66768 0.00000 0.00000 40 4XX 0.04337 0.00000 -0.02257 0.00000 0.00000 41 4YY -0.09873 0.00000 0.05288 0.00000 0.00000 42 4ZZ 0.05933 0.00000 -0.00938 0.00000 0.00000 43 4XY 0.00000 0.32411 0.00000 0.16929 0.31137 44 4XZ 0.00000 0.11990 0.00000 0.34501 -0.08892 45 4YZ 0.01575 0.00000 -0.06888 0.00000 0.00000 46 4 C 1S 0.02259 0.00000 -0.03432 0.00000 0.00000 47 2S 0.53714 0.00000 -0.73418 0.00000 0.00000 48 2PX 0.00000 -0.05315 0.00000 -0.00136 0.05438 49 2PY 0.02010 0.00000 -0.28068 0.00000 0.00000 50 2PZ -0.30684 0.00000 -0.01156 0.00000 0.00000 51 3S -1.88324 0.00000 3.16991 0.00000 0.00000 52 3PX 0.00000 0.08346 0.00000 -0.10635 0.12656 53 3PY -1.50529 0.00000 3.06134 0.00000 0.00000 54 3PZ 0.62695 0.00000 -1.52427 0.00000 0.00000 55 4XX 0.02860 0.00000 0.02105 0.00000 0.00000 56 4YY -0.06485 0.00000 -0.03541 0.00000 0.00000 57 4ZZ 0.05003 0.00000 -0.02137 0.00000 0.00000 58 4XY 0.00000 0.30163 0.00000 -0.09148 -0.26410 59 4XZ 0.00000 -0.09206 0.00000 -0.31944 -0.09497 60 4YZ -0.00862 0.00000 -0.05254 0.00000 0.00000 61 5 C 1S -0.03205 0.00000 0.00000 0.00000 0.00000 62 2S -0.83042 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.08592 0.00000 -0.03101 0.00000 64 2PY 0.00000 0.00000 0.21723 0.00000 0.00000 65 2PZ 0.13935 0.00000 0.00000 0.00000 0.00000 66 3S 4.16021 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 -0.29600 0.00000 0.22204 0.00000 68 3PY 0.00000 0.00000 0.54452 0.00000 0.00000 69 3PZ -2.27662 0.00000 0.00000 0.00000 0.00000 70 4XX 0.03812 0.00000 0.00000 0.00000 0.00000 71 4YY -0.08540 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.02656 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.47410 74 4XZ 0.00000 -0.37766 0.00000 0.38451 0.00000 75 4YZ 0.00000 0.00000 -0.06381 0.00000 0.00000 76 6 C 1S 0.02259 0.00000 0.03432 0.00000 0.00000 77 2S 0.53714 0.00000 0.73418 0.00000 0.00000 78 2PX 0.00000 -0.05315 0.00000 -0.00136 -0.05438 79 2PY -0.02010 0.00000 -0.28068 0.00000 0.00000 80 2PZ -0.30684 0.00000 0.01156 0.00000 0.00000 81 3S -1.88324 0.00000 -3.16991 0.00000 0.00000 82 3PX 0.00000 0.08346 0.00000 -0.10635 -0.12656 83 3PY 1.50529 0.00000 3.06134 0.00000 0.00000 84 3PZ 0.62695 0.00000 1.52427 0.00000 0.00000 85 4XX 0.02860 0.00000 -0.02105 0.00000 0.00000 86 4YY -0.06485 0.00000 0.03541 0.00000 0.00000 87 4ZZ 0.05003 0.00000 0.02137 0.00000 0.00000 88 4XY 0.00000 -0.30163 0.00000 0.09148 -0.26410 89 4XZ 0.00000 -0.09206 0.00000 -0.31944 0.09497 90 4YZ 0.00862 0.00000 -0.05254 0.00000 0.00000 91 7 H 1S -0.22364 0.00000 -0.54093 0.00000 0.00000 92 2S -0.36787 0.00000 -0.97175 0.00000 0.00000 93 8 O 1S 0.00354 0.00000 0.00000 0.00000 0.00000 94 2S 0.43321 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 -0.03336 0.00000 -0.05207 0.00000 96 2PY 0.00000 0.00000 0.14584 0.00000 0.00000 97 2PZ -0.34049 0.00000 0.00000 0.00000 0.00000 98 3S -0.44721 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.26318 0.00000 -0.14127 0.00000 100 3PY 0.00000 0.00000 -0.28482 0.00000 0.00000 101 3PZ 0.62956 0.00000 0.00000 0.00000 0.00000 102 4XX 0.09506 0.00000 0.00000 0.00000 0.00000 103 4YY 0.05372 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.13216 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.15907 106 4XZ 0.00000 0.23939 0.00000 -0.28851 0.00000 107 4YZ 0.00000 0.00000 -0.03462 0.00000 0.00000 108 9 H 1S -0.22364 0.00000 0.54093 0.00000 0.00000 109 2S -0.36787 0.00000 0.97175 0.00000 0.00000 110 10 H 1S -0.20210 0.00000 -0.53974 0.00000 0.00000 111 2S -0.34440 0.00000 -0.98210 0.00000 0.00000 112 11 H 1S 0.69142 0.00000 0.00000 0.00000 0.00000 113 2S 1.13488 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.20210 0.00000 0.53974 0.00000 0.00000 115 2S -0.34440 0.00000 0.98210 0.00000 0.00000 76 77 78 79 80 (B1)--V (A2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 1.68912 1.71465 1.84696 1.95602 1.99139 1 1 C 1S 0.00000 0.00000 0.02865 -0.00288 -0.05109 2 2S 0.00000 0.00000 0.50907 -0.12792 -0.95871 3 2PX -0.01293 0.11087 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00465 0.09679 0.07107 5 2PZ 0.00000 0.00000 0.14823 0.11603 -0.14803 6 3S 0.00000 0.00000 -3.80819 0.06341 5.90227 7 3PX 0.04021 -0.06405 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 2.55043 -0.52860 -3.44610 9 3PZ 0.00000 0.00000 -1.44648 -0.10906 1.83087 10 4XX 0.00000 0.00000 -0.28352 0.00962 -0.18011 11 4YY 0.00000 0.00000 0.08259 0.20101 0.05852 12 4ZZ 0.00000 0.00000 0.11414 -0.21353 0.10923 13 4XY -0.24780 0.36194 0.00000 0.00000 0.00000 14 4XZ -0.24262 -0.28126 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02225 0.21303 0.10076 16 2 C 1S 0.00000 0.00000 -0.04494 0.00000 0.04251 17 2S 0.00000 0.00000 -0.73792 0.00000 0.51712 18 2PX -0.15499 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.25897 0.00000 20 2PZ 0.00000 0.00000 -0.09520 0.00000 -0.04073 21 3S 0.00000 0.00000 4.70184 0.00000 -5.96313 22 3PX -0.01593 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.17168 0.00000 24 3PZ 0.00000 0.00000 3.38656 0.00000 -4.06901 25 4XX 0.00000 0.00000 -0.21317 0.00000 -0.28546 26 4YY 0.00000 0.00000 0.07715 0.00000 0.16391 27 4ZZ 0.00000 0.00000 0.10256 0.00000 -0.01365 28 4XY 0.00000 -0.09658 0.00000 0.00000 0.00000 29 4XZ 0.52390 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.28189 0.00000 31 3 C 1S 0.00000 0.00000 0.02865 0.00288 -0.05109 32 2S 0.00000 0.00000 0.50907 0.12792 -0.95871 33 2PX -0.01293 -0.11087 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00465 0.09679 -0.07107 35 2PZ 0.00000 0.00000 0.14823 -0.11603 -0.14803 36 3S 0.00000 0.00000 -3.80819 -0.06341 5.90227 37 3PX 0.04021 0.06405 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -2.55043 -0.52860 3.44610 39 3PZ 0.00000 0.00000 -1.44648 0.10906 1.83087 40 4XX 0.00000 0.00000 -0.28352 -0.00962 -0.18011 41 4YY 0.00000 0.00000 0.08259 -0.20101 0.05852 42 4ZZ 0.00000 0.00000 0.11414 0.21353 0.10923 43 4XY 0.24780 0.36194 0.00000 0.00000 0.00000 44 4XZ -0.24262 0.28126 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.02225 0.21303 -0.10076 46 4 C 1S 0.00000 0.00000 -0.02587 -0.01315 0.03742 47 2S 0.00000 0.00000 -0.46094 0.03513 0.47260 48 2PX 0.08806 -0.10925 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.10630 0.13024 0.00921 50 2PZ 0.00000 0.00000 -0.02543 0.20923 -0.01850 51 3S 0.00000 0.00000 2.66298 0.98206 -5.10559 52 3PX 0.00807 0.03474 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.83288 0.23337 -2.52971 54 3PZ 0.00000 0.00000 -0.45998 0.32298 1.09162 55 4XX 0.00000 0.00000 -0.25749 0.06032 -0.26838 56 4YY 0.00000 0.00000 0.08041 -0.25417 0.01364 57 4ZZ 0.00000 0.00000 0.13466 0.18817 0.11258 58 4XY -0.17298 0.37060 0.00000 0.00000 0.00000 59 4XZ 0.27927 -0.26063 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.01132 -0.25562 0.16631 61 5 C 1S 0.00000 0.00000 -0.00831 0.00000 -0.04006 62 2S 0.00000 0.00000 -0.23652 0.00000 -0.88233 63 2PX -0.01702 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.32409 0.00000 65 2PZ 0.00000 0.00000 0.17990 0.00000 0.02411 66 3S 0.00000 0.00000 -2.90572 0.00000 6.38087 67 3PX -0.06398 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 1.80066 0.00000 69 3PZ 0.00000 0.00000 -1.50175 0.00000 -1.62116 70 4XX 0.00000 0.00000 -0.19391 0.00000 -0.26322 71 4YY 0.00000 0.00000 0.20503 0.00000 0.28259 72 4ZZ 0.00000 0.00000 -0.11082 0.00000 -0.02433 73 4XY 0.00000 -0.13703 0.00000 0.00000 0.00000 74 4XZ 0.25812 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.37049 0.00000 76 6 C 1S 0.00000 0.00000 -0.02587 0.01315 0.03742 77 2S 0.00000 0.00000 -0.46094 -0.03513 0.47260 78 2PX 0.08806 0.10925 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.10630 0.13024 -0.00921 80 2PZ 0.00000 0.00000 -0.02543 -0.20923 -0.01850 81 3S 0.00000 0.00000 2.66298 -0.98206 -5.10559 82 3PX 0.00807 -0.03474 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.83288 0.23337 2.52971 84 3PZ 0.00000 0.00000 -0.45998 -0.32298 1.09162 85 4XX 0.00000 0.00000 -0.25749 -0.06032 -0.26838 86 4YY 0.00000 0.00000 0.08041 0.25417 0.01364 87 4ZZ 0.00000 0.00000 0.13466 -0.18817 0.11258 88 4XY 0.17298 0.37060 0.00000 0.00000 0.00000 89 4XZ 0.27927 0.26063 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.01132 -0.25562 -0.16631 91 7 H 1S 0.00000 0.00000 -0.07311 0.10832 -0.03659 92 2S 0.00000 0.00000 0.03764 0.01524 -0.56223 93 8 O 1S 0.00000 0.00000 -0.06604 0.00000 0.02008 94 2S 0.00000 0.00000 -1.01967 0.00000 0.64868 95 2PX -0.03864 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.20159 0.00000 97 2PZ 0.00000 0.00000 0.12192 0.00000 -0.21486 98 3S 0.00000 0.00000 3.48988 0.00000 -1.61843 99 3PX -0.02293 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 -0.51868 0.00000 101 3PZ 0.00000 0.00000 -1.12002 0.00000 0.80746 102 4XX 0.00000 0.00000 -0.45396 0.00000 -0.06294 103 4YY 0.00000 0.00000 0.04284 0.00000 0.22268 104 4ZZ 0.00000 0.00000 -0.33644 0.00000 0.19820 105 4XY 0.00000 -0.05526 0.00000 0.00000 0.00000 106 4XZ -0.14751 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.19934 0.00000 108 9 H 1S 0.00000 0.00000 -0.07311 -0.10832 -0.03659 109 2S 0.00000 0.00000 0.03764 -0.01524 -0.56223 110 10 H 1S 0.00000 0.00000 -0.35140 -0.12931 0.32337 111 2S 0.00000 0.00000 -0.77437 -0.11971 0.82378 112 11 H 1S 0.00000 0.00000 0.26006 0.00000 -0.30823 113 2S 0.00000 0.00000 0.75573 0.00000 -0.98123 114 12 H 1S 0.00000 0.00000 -0.35140 0.12931 0.32337 115 2S 0.00000 0.00000 -0.77437 0.11971 0.82378 81 82 83 84 85 (A2)--V (A1)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 2.05243 2.05786 2.10087 2.12284 2.14316 1 1 C 1S 0.00000 0.02243 0.03343 0.02739 -0.00372 2 2S 0.00000 0.08758 0.50062 0.51270 0.13507 3 2PX -0.03589 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.02395 0.00137 -0.09793 -0.22504 5 2PZ 0.00000 0.10089 0.05194 0.01070 -0.11964 6 3S 0.00000 -0.96485 -6.01298 -3.71854 -0.60786 7 3PX 0.03671 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.14606 2.88756 1.30558 -0.07485 9 3PZ 0.00000 -0.25657 -1.86144 -1.38120 0.15667 10 4XX 0.00000 0.20903 -0.14766 0.20585 0.11637 11 4YY 0.00000 -0.30049 -0.04865 0.00379 -0.39772 12 4ZZ 0.00000 0.08225 0.07037 -0.17797 0.29030 13 4XY -0.02511 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05272 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.29899 0.19276 0.03332 0.07068 16 2 C 1S 0.00000 0.00935 -0.04108 -0.00308 0.00000 17 2S 0.00000 -0.08087 -0.81191 -0.16894 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00057 20 2PZ 0.00000 0.10392 -0.07533 -0.01527 0.00000 21 3S 0.00000 0.35630 5.52353 2.16369 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.07593 24 3PZ 0.00000 0.66555 3.77434 1.57701 0.00000 25 4XX 0.00000 0.24066 -0.04314 0.24128 0.00000 26 4YY 0.00000 0.27033 0.22169 -0.18689 0.00000 27 4ZZ 0.00000 -0.49778 -0.18091 0.01353 0.00000 28 4XY 0.11314 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 -0.41504 31 3 C 1S 0.00000 0.02243 0.03343 0.02739 0.00372 32 2S 0.00000 0.08758 0.50062 0.51270 -0.13507 33 2PX 0.03589 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.02395 -0.00137 0.09793 -0.22504 35 2PZ 0.00000 0.10089 0.05194 0.01070 0.11964 36 3S 0.00000 -0.96485 -6.01298 -3.71854 0.60786 37 3PX -0.03671 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.14606 -2.88756 -1.30558 -0.07485 39 3PZ 0.00000 -0.25657 -1.86144 -1.38120 -0.15667 40 4XX 0.00000 0.20903 -0.14766 0.20585 -0.11637 41 4YY 0.00000 -0.30049 -0.04865 0.00379 0.39772 42 4ZZ 0.00000 0.08225 0.07037 -0.17797 -0.29030 43 4XY -0.02511 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.05272 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.29899 -0.19276 -0.03332 0.07068 46 4 C 1S 0.00000 0.01099 -0.04656 -0.01720 -0.01347 47 2S 0.00000 -0.19310 -0.78857 -0.20653 0.30094 48 2PX -0.03213 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.01275 0.02332 -0.02949 0.15162 50 2PZ 0.00000 0.06020 0.13800 0.00101 -0.08722 51 3S 0.00000 0.29314 6.51630 3.17876 0.91446 52 3PX 0.11002 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.15716 3.41747 1.72525 0.12436 54 3PZ 0.00000 -0.32977 -2.14161 -1.97218 1.03458 55 4XX 0.00000 0.16390 -0.12654 0.04011 0.10150 56 4YY 0.00000 -0.21635 0.15530 0.15974 0.10202 57 4ZZ 0.00000 0.06989 0.03070 -0.15778 -0.11146 58 4XY 0.25173 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.08740 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.20044 0.03384 0.05110 -0.14316 61 5 C 1S 0.00000 0.01210 0.05628 0.00384 0.00000 62 2S 0.00000 -0.14756 0.91463 0.04137 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 -0.14584 65 2PZ 0.00000 0.04049 0.00380 0.07803 0.00000 66 3S 0.00000 -0.72441 -4.76812 -0.21997 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 2.12932 69 3PZ 0.00000 -0.94329 6.06577 3.85397 0.00000 70 4XX 0.00000 0.07930 -0.32099 -0.35849 0.00000 71 4YY 0.00000 0.23038 -0.18391 0.04678 0.00000 72 4ZZ 0.00000 -0.23565 0.29629 0.22432 0.00000 73 4XY 0.12231 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.29562 76 6 C 1S 0.00000 0.01099 -0.04656 -0.01720 0.01347 77 2S 0.00000 -0.19310 -0.78857 -0.20653 -0.30094 78 2PX 0.03213 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.01275 -0.02332 0.02949 0.15162 80 2PZ 0.00000 0.06020 0.13800 0.00101 0.08722 81 3S 0.00000 0.29314 6.51630 3.17876 -0.91446 82 3PX -0.11002 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.15716 -3.41747 -1.72525 0.12436 84 3PZ 0.00000 -0.32977 -2.14161 -1.97218 -1.03458 85 4XX 0.00000 0.16390 -0.12654 0.04011 -0.10150 86 4YY 0.00000 -0.21635 0.15530 0.15974 -0.10202 87 4ZZ 0.00000 0.06989 0.03070 -0.15778 0.11146 88 4XY 0.25173 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.08740 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.20044 -0.03384 -0.05110 -0.14316 91 7 H 1S 0.00000 0.26780 0.20581 0.22278 0.22939 92 2S 0.00000 0.08831 0.80697 0.62395 0.11272 93 8 O 1S 0.00000 -0.02844 0.06709 0.06346 0.00000 94 2S 0.00000 -0.42863 0.91834 0.78563 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.16369 97 2PZ 0.00000 -0.07755 0.16553 0.11620 0.00000 98 3S 0.00000 1.61807 -4.20436 -3.69002 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 -0.50216 101 3PZ 0.00000 -0.47269 0.87599 0.89366 0.00000 102 4XX 0.00000 -0.09261 0.44122 -0.48699 0.00000 103 4YY 0.00000 0.07328 -0.29043 0.70487 0.00000 104 4ZZ 0.00000 -0.20090 0.37187 0.27929 0.00000 105 4XY 0.91240 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.42967 108 9 H 1S 0.00000 0.26780 0.20581 0.22278 -0.22939 109 2S 0.00000 0.08831 0.80697 0.62395 -0.11272 110 10 H 1S 0.00000 0.36594 -0.06150 -0.00847 -0.30659 111 2S 0.00000 -0.06226 -0.73066 -0.32494 -0.03640 112 11 H 1S 0.00000 0.50281 0.42625 0.10169 0.00000 113 2S 0.00000 0.13035 0.81427 0.36003 0.00000 114 12 H 1S 0.00000 0.36594 -0.06150 -0.00847 0.30659 115 2S 0.00000 -0.06226 -0.73066 -0.32494 0.03640 86 87 88 89 90 (B2)--V (B1)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 2.17711 2.19644 2.20425 2.24182 2.33471 1 1 C 1S 0.01258 0.00000 0.02406 0.01425 0.00000 2 2S 0.10229 0.00000 0.34076 -0.02057 0.00000 3 2PX 0.00000 -0.03034 0.00000 0.00000 -0.04456 4 2PY -0.08437 0.00000 -0.07292 0.06556 0.00000 5 2PZ -0.00337 0.00000 -0.16001 -0.17509 0.00000 6 3S -0.66999 0.00000 -3.64578 -1.88689 0.00000 7 3PX 0.00000 0.03762 0.00000 0.00000 -0.27043 8 3PY 0.05175 0.00000 2.34974 0.90927 0.00000 9 3PZ 0.23213 0.00000 -0.89010 -0.40636 0.00000 10 4XX 0.21442 0.00000 -0.12665 -0.08471 0.00000 11 4YY -0.20021 0.00000 0.16538 -0.25959 0.00000 12 4ZZ -0.06996 0.00000 -0.08273 0.27657 0.00000 13 4XY 0.00000 0.13662 0.00000 0.00000 0.36937 14 4XZ 0.00000 0.17497 0.00000 0.00000 -0.36523 15 4YZ 0.35159 0.00000 -0.02636 -0.32499 0.00000 16 2 C 1S 0.00000 0.00000 -0.02975 -0.01223 0.00000 17 2S 0.00000 0.00000 -0.65806 0.31616 0.00000 18 2PX 0.00000 0.01661 0.00000 0.00000 0.00000 19 2PY -0.20219 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.20699 0.31105 0.00000 21 3S 0.00000 0.00000 4.40523 1.20028 0.00000 22 3PX 0.00000 0.11219 0.00000 0.00000 0.00000 23 3PY 0.67461 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 2.37369 0.66407 0.00000 25 4XX 0.00000 0.00000 -0.18909 0.22036 0.00000 26 4YY 0.00000 0.00000 -0.20120 0.05584 0.00000 27 4ZZ 0.00000 0.00000 0.46131 -0.13860 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.35622 29 4XZ 0.00000 0.31851 0.00000 0.00000 0.00000 30 4YZ 0.14721 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.01258 0.00000 0.02406 0.01425 0.00000 32 2S -0.10229 0.00000 0.34076 -0.02057 0.00000 33 2PX 0.00000 -0.03034 0.00000 0.00000 0.04456 34 2PY -0.08437 0.00000 0.07292 -0.06556 0.00000 35 2PZ 0.00337 0.00000 -0.16001 -0.17509 0.00000 36 3S 0.66999 0.00000 -3.64578 -1.88689 0.00000 37 3PX 0.00000 0.03762 0.00000 0.00000 0.27043 38 3PY 0.05175 0.00000 -2.34974 -0.90927 0.00000 39 3PZ -0.23213 0.00000 -0.89010 -0.40636 0.00000 40 4XX -0.21442 0.00000 -0.12665 -0.08471 0.00000 41 4YY 0.20021 0.00000 0.16538 -0.25959 0.00000 42 4ZZ 0.06996 0.00000 -0.08273 0.27657 0.00000 43 4XY 0.00000 -0.13662 0.00000 0.00000 0.36937 44 4XZ 0.00000 0.17497 0.00000 0.00000 0.36523 45 4YZ 0.35159 0.00000 0.02636 0.32499 0.00000 46 4 C 1S -0.00273 0.00000 -0.01142 -0.00901 0.00000 47 2S -0.31096 0.00000 -0.29911 -0.37598 0.00000 48 2PX 0.00000 0.00208 0.00000 0.00000 -0.03338 49 2PY -0.27197 0.00000 -0.02437 -0.11645 0.00000 50 2PZ -0.02150 0.00000 -0.15518 0.16327 0.00000 51 3S 0.36501 0.00000 3.18882 2.03601 0.00000 52 3PX 0.00000 -0.33804 0.00000 0.00000 -0.26092 53 3PY 0.04001 0.00000 2.43898 1.17221 0.00000 54 3PZ 0.21246 0.00000 -1.09672 -1.38979 0.00000 55 4XX -0.31536 0.00000 0.28107 -0.04954 0.00000 56 4YY 0.36340 0.00000 -0.27911 -0.27493 0.00000 57 4ZZ -0.04232 0.00000 0.06053 0.28536 0.00000 58 4XY 0.00000 -0.55509 0.00000 0.00000 -0.35060 59 4XZ 0.00000 -0.07063 0.00000 0.00000 0.38837 60 4YZ -0.28283 0.00000 0.28554 -0.28090 0.00000 61 5 C 1S 0.00000 0.00000 0.05070 -0.00111 0.00000 62 2S 0.00000 0.00000 0.51244 0.55566 0.00000 63 2PX 0.00000 0.14007 0.00000 0.00000 0.00000 64 2PY -0.13099 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.14119 -0.36485 0.00000 66 3S 0.00000 0.00000 -3.44439 -0.79867 0.00000 67 3PX 0.00000 0.64261 0.00000 0.00000 0.00000 68 3PY -0.04956 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 2.81715 2.64607 0.00000 70 4XX 0.00000 0.00000 0.11026 -0.03033 0.00000 71 4YY 0.00000 0.00000 0.29022 0.17866 0.00000 72 4ZZ 0.00000 0.00000 -0.45300 -0.15594 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.31867 74 4XZ 0.00000 -0.20573 0.00000 0.00000 0.00000 75 4YZ 0.23234 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00273 0.00000 -0.01142 -0.00901 0.00000 77 2S 0.31096 0.00000 -0.29911 -0.37598 0.00000 78 2PX 0.00000 0.00208 0.00000 0.00000 0.03338 79 2PY -0.27197 0.00000 0.02437 0.11645 0.00000 80 2PZ 0.02150 0.00000 -0.15518 0.16327 0.00000 81 3S -0.36501 0.00000 3.18882 2.03601 0.00000 82 3PX 0.00000 -0.33804 0.00000 0.00000 0.26092 83 3PY 0.04001 0.00000 -2.43898 -1.17221 0.00000 84 3PZ -0.21246 0.00000 -1.09672 -1.38979 0.00000 85 4XX 0.31536 0.00000 0.28107 -0.04954 0.00000 86 4YY -0.36340 0.00000 -0.27911 -0.27493 0.00000 87 4ZZ 0.04232 0.00000 0.06053 0.28536 0.00000 88 4XY 0.00000 0.55509 0.00000 0.00000 -0.35060 89 4XZ 0.00000 -0.07063 0.00000 0.00000 -0.38837 90 4YZ -0.28283 0.00000 -0.28554 0.28090 0.00000 91 7 H 1S 0.42729 0.00000 0.57748 0.09544 0.00000 92 2S -0.03750 0.00000 0.59185 0.43271 0.00000 93 8 O 1S 0.00000 0.00000 0.01449 0.02247 0.00000 94 2S 0.00000 0.00000 0.52862 0.61178 0.00000 95 2PX 0.00000 0.14955 0.00000 0.00000 0.00000 96 2PY -0.11817 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 -0.27894 -0.15042 0.00000 98 3S 0.00000 0.00000 -1.56931 -2.19312 0.00000 99 3PX 0.00000 -0.33224 0.00000 0.00000 0.00000 100 3PY 0.19494 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.36703 0.56524 0.00000 102 4XX 0.00000 0.00000 0.15971 -0.11514 0.00000 103 4YY 0.00000 0.00000 0.05082 0.21933 0.00000 104 4ZZ 0.00000 0.00000 0.13605 0.20592 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.16234 106 4XZ 0.00000 0.51681 0.00000 0.00000 0.00000 107 4YZ -0.23221 0.00000 0.00000 0.00000 0.00000 108 9 H 1S -0.42729 0.00000 0.57748 0.09544 0.00000 109 2S 0.03750 0.00000 0.59185 0.43271 0.00000 110 10 H 1S -0.37877 0.00000 -0.28401 -0.15079 0.00000 111 2S 0.04253 0.00000 -0.52933 -0.19099 0.00000 112 11 H 1S 0.00000 0.00000 -0.25361 0.18176 0.00000 113 2S 0.00000 0.00000 0.59236 0.12475 0.00000 114 12 H 1S 0.37877 0.00000 -0.28401 -0.15079 0.00000 115 2S -0.04253 0.00000 -0.52933 -0.19099 0.00000 91 92 93 94 95 (B2)--V (A1)--V (B1)--V (A2)--V (B2)--V Eigenvalues -- 2.33635 2.34215 2.44747 2.48453 2.51809 1 1 C 1S -0.02946 -0.01107 0.00000 0.00000 0.03097 2 2S -0.64784 -0.17574 0.00000 0.00000 -0.09472 3 2PX 0.00000 0.00000 -0.02960 -0.07808 0.00000 4 2PY 0.20036 0.20731 0.00000 0.00000 0.15627 5 2PZ -0.24752 0.19944 0.00000 0.00000 -0.03342 6 3S 0.78200 -0.35096 0.00000 0.00000 -0.71734 7 3PX 0.00000 0.00000 -0.39817 -0.07979 0.00000 8 3PY -0.70815 0.04934 0.00000 0.00000 -0.25228 9 3PZ 0.24446 0.09107 0.00000 0.00000 -0.41413 10 4XX -0.49352 -0.23103 0.00000 0.00000 0.26496 11 4YY 0.17198 0.04047 0.00000 0.00000 0.07874 12 4ZZ 0.17265 0.14696 0.00000 0.00000 -0.32961 13 4XY 0.00000 0.00000 0.56745 0.29833 0.00000 14 4XZ 0.00000 0.00000 -0.10158 0.20964 0.00000 15 4YZ 0.11675 0.11910 0.00000 0.00000 -0.28776 16 2 C 1S 0.00000 -0.03554 0.00000 0.00000 0.00000 17 2S 0.00000 -0.52025 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.05054 0.00000 0.00000 19 2PY -0.27404 0.00000 0.00000 0.00000 0.27079 20 2PZ 0.00000 -0.15808 0.00000 0.00000 0.00000 21 3S 0.00000 1.11826 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.47783 0.00000 0.00000 23 3PY -0.02889 0.00000 0.00000 0.00000 0.02614 24 3PZ 0.00000 0.89761 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.48043 0.00000 0.00000 0.00000 26 4YY 0.00000 0.45763 0.00000 0.00000 0.00000 27 4ZZ 0.00000 -0.05560 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.66160 0.00000 29 4XZ 0.00000 0.00000 0.72275 0.00000 0.00000 30 4YZ 0.30814 0.00000 0.00000 0.00000 0.31574 31 3 C 1S 0.02946 -0.01107 0.00000 0.00000 -0.03097 32 2S 0.64784 -0.17574 0.00000 0.00000 0.09472 33 2PX 0.00000 0.00000 -0.02960 0.07808 0.00000 34 2PY 0.20036 -0.20731 0.00000 0.00000 0.15627 35 2PZ 0.24752 0.19944 0.00000 0.00000 0.03342 36 3S -0.78200 -0.35096 0.00000 0.00000 0.71734 37 3PX 0.00000 0.00000 -0.39817 0.07979 0.00000 38 3PY -0.70815 -0.04934 0.00000 0.00000 -0.25228 39 3PZ -0.24446 0.09107 0.00000 0.00000 0.41413 40 4XX 0.49352 -0.23103 0.00000 0.00000 -0.26496 41 4YY -0.17198 0.04047 0.00000 0.00000 -0.07874 42 4ZZ -0.17265 0.14696 0.00000 0.00000 0.32961 43 4XY 0.00000 0.00000 -0.56745 0.29833 0.00000 44 4XZ 0.00000 0.00000 -0.10158 -0.20964 0.00000 45 4YZ 0.11675 -0.11910 0.00000 0.00000 -0.28776 46 4 C 1S 0.02103 0.01156 0.00000 0.00000 -0.04113 47 2S 0.17193 0.24454 0.00000 0.00000 -0.49247 48 2PX 0.00000 0.00000 -0.00874 0.07606 0.00000 49 2PY -0.03378 0.19013 0.00000 0.00000 0.01669 50 2PZ -0.12380 0.22301 0.00000 0.00000 0.30497 51 3S 0.05532 0.06203 0.00000 0.00000 2.37522 52 3PX 0.00000 0.00000 0.27414 0.05107 0.00000 53 3PY -0.06736 0.07240 0.00000 0.00000 1.34948 54 3PZ 0.31235 -0.15313 0.00000 0.00000 1.46940 55 4XX 0.24011 0.26476 0.00000 0.00000 -0.32982 56 4YY 0.24928 -0.07471 0.00000 0.00000 0.42049 57 4ZZ -0.43154 -0.18134 0.00000 0.00000 -0.15428 58 4XY 0.00000 0.00000 0.20429 0.25971 0.00000 59 4XZ 0.00000 0.00000 -0.19012 0.20169 0.00000 60 4YZ -0.07962 -0.13690 0.00000 0.00000 0.18488 61 5 C 1S 0.00000 0.02016 0.00000 0.00000 0.00000 62 2S 0.00000 0.48318 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.04849 0.00000 0.00000 64 2PY -0.02480 0.00000 0.00000 0.00000 0.27308 65 2PZ 0.00000 -0.21101 0.00000 0.00000 0.00000 66 3S 0.00000 -0.31000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.29011 0.00000 0.00000 68 3PY 0.09538 0.00000 0.00000 0.00000 3.49381 69 3PZ 0.00000 1.36139 0.00000 0.00000 0.00000 70 4XX 0.00000 0.44937 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.44647 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.04980 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.65858 0.00000 74 4XZ 0.00000 0.00000 -0.06932 0.00000 0.00000 75 4YZ 0.17943 0.00000 0.00000 0.00000 -0.08242 76 6 C 1S -0.02103 0.01156 0.00000 0.00000 0.04113 77 2S -0.17193 0.24454 0.00000 0.00000 0.49247 78 2PX 0.00000 0.00000 -0.00874 -0.07606 0.00000 79 2PY -0.03378 -0.19013 0.00000 0.00000 0.01669 80 2PZ 0.12380 0.22301 0.00000 0.00000 -0.30497 81 3S -0.05532 0.06203 0.00000 0.00000 -2.37522 82 3PX 0.00000 0.00000 0.27414 -0.05107 0.00000 83 3PY -0.06736 -0.07240 0.00000 0.00000 1.34948 84 3PZ -0.31235 -0.15313 0.00000 0.00000 -1.46940 85 4XX -0.24011 0.26476 0.00000 0.00000 0.32982 86 4YY -0.24928 -0.07471 0.00000 0.00000 -0.42049 87 4ZZ 0.43154 -0.18134 0.00000 0.00000 0.15428 88 4XY 0.00000 0.00000 -0.20429 0.25971 0.00000 89 4XZ 0.00000 0.00000 -0.19012 -0.20169 0.00000 90 4YZ -0.07962 0.13690 0.00000 0.00000 0.18488 91 7 H 1S 0.13836 0.03475 0.00000 0.00000 0.19154 92 2S 0.06930 0.02844 0.00000 0.00000 -0.07732 93 8 O 1S 0.00000 0.01673 0.00000 0.00000 0.00000 94 2S 0.00000 0.23472 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 -0.03971 0.00000 0.00000 96 2PY 0.00604 0.00000 0.00000 0.00000 0.13854 97 2PZ 0.00000 0.02606 0.00000 0.00000 0.00000 98 3S 0.00000 -1.10173 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.15331 0.00000 0.00000 100 3PY -0.03357 0.00000 0.00000 0.00000 -0.78124 101 3PZ 0.00000 0.23729 0.00000 0.00000 0.00000 102 4XX 0.00000 -0.34257 0.00000 0.00000 0.00000 103 4YY 0.00000 0.37662 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.08679 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 -0.30926 0.00000 106 4XZ 0.00000 0.00000 -0.24466 0.00000 0.00000 107 4YZ 0.22316 0.00000 0.00000 0.00000 0.69508 108 9 H 1S -0.13836 0.03475 0.00000 0.00000 -0.19154 109 2S -0.06930 0.02844 0.00000 0.00000 0.07732 110 10 H 1S 0.03112 0.02846 0.00000 0.00000 0.08065 111 2S -0.20726 0.03965 0.00000 0.00000 -0.02777 112 11 H 1S 0.00000 0.09269 0.00000 0.00000 0.00000 113 2S 0.00000 0.24039 0.00000 0.00000 0.00000 114 12 H 1S -0.03112 0.02846 0.00000 0.00000 -0.08065 115 2S 0.20726 0.03965 0.00000 0.00000 0.02777 96 97 98 99 100 (B1)--V (A1)--V (B2)--V (B1)--V (A2)--V Eigenvalues -- 2.52010 2.72803 2.75465 2.82916 2.83403 1 1 C 1S 0.00000 0.04475 -0.06520 0.00000 0.00000 2 2S 0.00000 0.11646 -0.21171 0.00000 0.00000 3 2PX 0.05744 0.00000 0.00000 -0.00334 0.00665 4 2PY 0.00000 0.21769 -0.08329 0.00000 0.00000 5 2PZ 0.00000 0.20113 0.12819 0.00000 0.00000 6 3S 0.00000 -1.60842 2.44740 0.00000 0.00000 7 3PX 0.09076 0.00000 0.00000 -0.04191 0.01478 8 3PY 0.00000 0.89753 -0.93829 0.00000 0.00000 9 3PZ 0.00000 0.07781 0.70741 0.00000 0.00000 10 4XX 0.00000 0.36317 -0.52644 0.00000 0.00000 11 4YY 0.00000 -0.35246 0.29894 0.00000 0.00000 12 4ZZ 0.00000 -0.00848 0.28744 0.00000 0.00000 13 4XY 0.15647 0.00000 0.00000 0.08578 0.26035 14 4XZ 0.59607 0.00000 0.00000 -0.01748 0.50260 15 4YZ 0.00000 -0.14538 -0.23115 0.00000 0.00000 16 2 C 1S 0.00000 -0.09356 0.00000 0.00000 0.00000 17 2S 0.00000 -0.29986 0.00000 0.00000 0.00000 18 2PX 0.09287 0.00000 0.00000 0.01807 0.00000 19 2PY 0.00000 0.00000 -0.21302 0.00000 0.00000 20 2PZ 0.00000 0.14471 0.00000 0.00000 0.00000 21 3S 0.00000 3.14142 0.00000 0.00000 0.00000 22 3PX 0.03838 0.00000 0.00000 0.03598 0.00000 23 3PY 0.00000 0.00000 -0.73288 0.00000 0.00000 24 3PZ 0.00000 1.58189 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.75846 0.00000 0.00000 0.00000 26 4YY 0.00000 0.39991 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.34009 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.54507 29 4XZ 0.14238 0.00000 0.00000 0.06159 0.00000 30 4YZ 0.00000 0.00000 -0.46795 0.00000 0.00000 31 3 C 1S 0.00000 0.04475 0.06520 0.00000 0.00000 32 2S 0.00000 0.11646 0.21171 0.00000 0.00000 33 2PX 0.05744 0.00000 0.00000 -0.00334 -0.00665 34 2PY 0.00000 -0.21769 -0.08329 0.00000 0.00000 35 2PZ 0.00000 0.20113 -0.12819 0.00000 0.00000 36 3S 0.00000 -1.60842 -2.44740 0.00000 0.00000 37 3PX 0.09076 0.00000 0.00000 -0.04191 -0.01478 38 3PY 0.00000 -0.89753 -0.93829 0.00000 0.00000 39 3PZ 0.00000 0.07781 -0.70741 0.00000 0.00000 40 4XX 0.00000 0.36317 0.52644 0.00000 0.00000 41 4YY 0.00000 -0.35246 -0.29894 0.00000 0.00000 42 4ZZ 0.00000 -0.00848 -0.28744 0.00000 0.00000 43 4XY -0.15647 0.00000 0.00000 -0.08578 0.26035 44 4XZ 0.59607 0.00000 0.00000 -0.01748 -0.50260 45 4YZ 0.00000 0.14538 -0.23115 0.00000 0.00000 46 4 C 1S 0.00000 0.03980 -0.06695 0.00000 0.00000 47 2S 0.00000 0.13406 -0.31643 0.00000 0.00000 48 2PX -0.06249 0.00000 0.00000 0.03991 0.01913 49 2PY 0.00000 -0.17228 -0.00407 0.00000 0.00000 50 2PZ 0.00000 -0.19689 -0.12675 0.00000 0.00000 51 3S 0.00000 -1.33124 2.60693 0.00000 0.00000 52 3PX -0.09484 0.00000 0.00000 0.02828 0.02306 53 3PY 0.00000 -0.76305 0.92921 0.00000 0.00000 54 3PZ 0.00000 -0.09080 -0.66010 0.00000 0.00000 55 4XX 0.00000 0.30220 -0.53969 0.00000 0.00000 56 4YY 0.00000 -0.29235 0.17491 0.00000 0.00000 57 4ZZ 0.00000 0.00781 0.36674 0.00000 0.00000 58 4XY 0.10750 0.00000 0.00000 0.25881 -0.22306 59 4XZ 0.59963 0.00000 0.00000 0.01308 -0.48991 60 4YZ 0.00000 -0.21580 -0.31320 0.00000 0.00000 61 5 C 1S 0.00000 -0.10325 0.00000 0.00000 0.00000 62 2S 0.00000 -0.41512 0.00000 0.00000 0.00000 63 2PX -0.09225 0.00000 0.00000 0.14605 0.00000 64 2PY 0.00000 0.00000 0.03087 0.00000 0.00000 65 2PZ 0.00000 -0.20159 0.00000 0.00000 0.00000 66 3S 0.00000 2.62476 0.00000 0.00000 0.00000 67 3PX -0.05528 0.00000 0.00000 0.15320 0.00000 68 3PY 0.00000 0.00000 0.95646 0.00000 0.00000 69 3PZ 0.00000 -1.56154 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.72908 0.00000 0.00000 0.00000 71 4YY 0.00000 0.33791 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.27461 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.50035 74 4XZ 0.02672 0.00000 0.00000 0.97886 0.00000 75 4YZ 0.00000 0.00000 -0.24310 0.00000 0.00000 76 6 C 1S 0.00000 0.03980 0.06695 0.00000 0.00000 77 2S 0.00000 0.13406 0.31643 0.00000 0.00000 78 2PX -0.06249 0.00000 0.00000 0.03991 -0.01913 79 2PY 0.00000 0.17228 -0.00407 0.00000 0.00000 80 2PZ 0.00000 -0.19689 0.12675 0.00000 0.00000 81 3S 0.00000 -1.33124 -2.60693 0.00000 0.00000 82 3PX -0.09484 0.00000 0.00000 0.02828 -0.02306 83 3PY 0.00000 0.76305 0.92921 0.00000 0.00000 84 3PZ 0.00000 -0.09080 0.66010 0.00000 0.00000 85 4XX 0.00000 0.30220 0.53969 0.00000 0.00000 86 4YY 0.00000 -0.29235 -0.17491 0.00000 0.00000 87 4ZZ 0.00000 0.00781 -0.36674 0.00000 0.00000 88 4XY -0.10750 0.00000 0.00000 -0.25881 -0.22306 89 4XZ 0.59963 0.00000 0.00000 0.01308 0.48991 90 4YZ 0.00000 0.21580 -0.31320 0.00000 0.00000 91 7 H 1S 0.00000 0.03480 0.28185 0.00000 0.00000 92 2S 0.00000 -0.12952 -0.33304 0.00000 0.00000 93 8 O 1S 0.00000 0.00905 0.00000 0.00000 0.00000 94 2S 0.00000 -0.34704 0.00000 0.00000 0.00000 95 2PX -0.01262 0.00000 0.00000 0.00568 0.00000 96 2PY 0.00000 0.00000 0.04396 0.00000 0.00000 97 2PZ 0.00000 0.14174 0.00000 0.00000 0.00000 98 3S 0.00000 0.70760 0.00000 0.00000 0.00000 99 3PX 0.04816 0.00000 0.00000 -0.37318 0.00000 100 3PY 0.00000 0.00000 -0.18836 0.00000 0.00000 101 3PZ 0.00000 -0.22631 0.00000 0.00000 0.00000 102 4XX 0.00000 0.03424 0.00000 0.00000 0.00000 103 4YY 0.00000 -0.14283 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.10685 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.15082 106 4XZ -0.09857 0.00000 0.00000 0.89675 0.00000 107 4YZ 0.00000 0.00000 -0.06996 0.00000 0.00000 108 9 H 1S 0.00000 0.03480 -0.28185 0.00000 0.00000 109 2S 0.00000 -0.12952 0.33304 0.00000 0.00000 110 10 H 1S 0.00000 0.09876 0.26046 0.00000 0.00000 111 2S 0.00000 -0.18863 -0.37319 0.00000 0.00000 112 11 H 1S 0.00000 -0.19423 0.00000 0.00000 0.00000 113 2S 0.00000 0.42808 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.09876 -0.26046 0.00000 0.00000 115 2S 0.00000 -0.18863 0.37319 0.00000 0.00000 101 102 103 104 105 (A1)--V (A1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 2.87077 2.92031 2.94161 2.94206 3.03820 1 1 C 1S -0.00958 0.01248 -0.03677 -0.08729 0.03338 2 2S -0.19584 -0.02038 -0.05962 -0.52303 -0.09985 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.08781 -0.09895 0.18056 -0.12677 0.24384 5 2PZ 0.10319 -0.41521 0.33947 0.03070 0.10236 6 3S 1.16042 -1.01362 0.78617 6.52076 -0.96122 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.81171 -0.31190 -0.40518 -3.01804 1.07202 9 3PZ -0.04660 -1.08698 0.83288 1.78338 1.03201 10 4XX -0.06241 0.08279 -0.23683 -0.46424 0.18767 11 4YY 0.48154 0.35016 -0.40189 0.26182 -0.42611 12 4ZZ -0.38103 -0.52724 0.53851 0.25300 0.20035 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 -0.12504 0.47331 0.24627 -0.06388 -0.59037 16 2 C 1S 0.01525 0.03048 0.00000 0.09272 0.00000 17 2S 0.12545 -0.22659 0.00000 0.55285 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.12628 0.00000 0.60639 20 2PZ -0.07409 -0.25542 0.00000 -0.11221 0.00000 21 3S -1.67791 -0.89961 0.00000 -6.30443 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.56194 0.00000 1.75487 24 3PZ -0.64149 0.04649 0.00000 -3.69286 0.00000 25 4XX 0.10225 0.18651 0.00000 0.49988 0.00000 26 4YY 0.49617 -0.37844 0.00000 -0.23386 0.00000 27 4ZZ -0.70530 0.11529 0.00000 -0.29479 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 0.43671 0.00000 0.89130 31 3 C 1S -0.00958 0.01248 0.03677 -0.08729 -0.03338 32 2S -0.19584 -0.02038 0.05962 -0.52303 0.09985 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.08781 0.09895 0.18056 0.12677 0.24384 35 2PZ 0.10319 -0.41521 -0.33947 0.03070 -0.10236 36 3S 1.16042 -1.01362 -0.78617 6.52076 0.96122 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.81171 0.31190 -0.40518 3.01804 1.07202 39 3PZ -0.04660 -1.08698 -0.83288 1.78338 -1.03201 40 4XX -0.06241 0.08279 0.23683 -0.46424 -0.18767 41 4YY 0.48154 0.35016 0.40189 0.26182 0.42611 42 4ZZ -0.38103 -0.52724 -0.53851 0.25300 -0.20035 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 0.12504 -0.47331 0.24627 0.06388 -0.59037 46 4 C 1S 0.03410 -0.02806 -0.07214 0.07378 0.01501 47 2S 0.12856 0.08761 -0.01095 0.54372 0.20613 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.14539 0.02268 0.09512 -0.05220 0.12355 50 2PZ -0.27960 -0.25244 -0.23546 0.10402 -0.03445 51 3S -1.29359 1.16169 2.52408 -6.13210 -0.74320 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.76256 -0.22458 0.94730 -2.89635 -0.79735 54 3PZ 0.07313 -1.14942 -0.02637 1.85120 -0.83612 55 4XX 0.18439 -0.17282 -0.43020 0.39558 0.06908 56 4YY 0.03755 -0.46934 -0.06012 -0.30428 0.12012 57 4ZZ -0.10387 0.65921 0.45182 -0.18096 -0.06788 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 -0.33181 -0.32167 0.52480 0.18140 -0.27215 61 5 C 1S -0.04141 -0.03066 0.00000 -0.10675 0.00000 62 2S 0.03893 0.07675 0.00000 -1.11741 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.37870 0.00000 -0.12625 65 2PZ -0.12048 -0.29198 0.00000 -0.45991 0.00000 66 3S 2.13038 0.53807 0.00000 5.02422 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 1.66885 0.00000 -1.60309 69 3PZ -0.58058 0.12884 0.00000 -4.18939 0.00000 70 4XX -0.28883 -0.09606 0.00000 -0.35675 0.00000 71 4YY 0.65202 -0.08018 0.00000 -0.00345 0.00000 72 4ZZ -0.36901 0.16600 0.00000 0.28839 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.43183 0.00000 -0.42469 76 6 C 1S 0.03410 -0.02806 0.07214 0.07378 -0.01501 77 2S 0.12856 0.08761 0.01095 0.54372 -0.20613 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.14539 -0.02268 0.09512 0.05220 0.12355 80 2PZ -0.27960 -0.25244 0.23546 0.10402 0.03445 81 3S -1.29359 1.16169 -2.52408 -6.13210 0.74320 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.76256 0.22458 0.94730 2.89635 -0.79735 84 3PZ 0.07313 -1.14942 0.02637 1.85120 0.83612 85 4XX 0.18439 -0.17282 0.43020 0.39558 -0.06908 86 4YY 0.03755 -0.46934 0.06012 -0.30428 -0.12012 87 4ZZ -0.10387 0.65921 -0.45182 -0.18096 0.06788 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.33181 0.32167 0.52480 -0.18140 -0.27215 91 7 H 1S -0.13118 -0.03792 -0.12321 0.09309 0.11270 92 2S -0.05038 0.09483 -0.09342 -0.75296 -0.04853 93 8 O 1S 0.00240 -0.00304 0.00000 0.00770 0.00000 94 2S 0.30097 -0.20250 0.00000 -0.84625 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.07356 0.00000 -0.02841 97 2PZ -0.19674 0.08474 0.00000 0.15758 0.00000 98 3S -0.50492 0.24868 0.00000 2.39361 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 -0.34642 0.00000 0.44007 101 3PZ 0.30968 -0.19496 0.00000 -0.86274 0.00000 102 4XX 0.15596 -0.15377 0.00000 -0.17998 0.00000 103 4YY -0.01162 -0.01219 0.00000 -0.22645 0.00000 104 4ZZ -0.01407 0.10308 0.00000 0.51720 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.05187 0.00000 -0.49467 108 9 H 1S -0.13118 -0.03792 0.12321 0.09309 -0.11270 109 2S -0.05038 0.09483 0.09342 -0.75296 0.04853 110 10 H 1S -0.17051 0.12341 -0.21751 -0.06862 0.08433 111 2S 0.21547 -0.11211 -0.09472 0.76281 0.07808 112 11 H 1S 0.38395 -0.01490 0.00000 0.03466 0.00000 113 2S -0.27922 0.03631 0.00000 -0.85875 0.00000 114 12 H 1S -0.17051 0.12341 0.21751 -0.06862 -0.08433 115 2S 0.21547 -0.11211 0.09472 0.76281 -0.07808 106 107 108 109 110 (A1)--V (B2)--V (A1)--V (A1)--V (A1)--V Eigenvalues -- 3.21825 3.34861 3.55508 4.20016 4.27355 1 1 C 1S -0.05098 -0.00427 -0.07726 -0.00406 -0.23333 2 2S -0.35991 0.01663 -0.00257 -0.14131 1.52415 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.03757 0.09593 -0.07121 -0.01559 -0.07056 5 2PZ -0.02931 0.28125 0.07736 -0.05178 -0.03228 6 3S 3.55884 0.33239 3.58267 1.46134 0.95300 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -1.91691 0.44377 -1.62644 -0.58655 -0.11463 9 3PZ 1.03737 1.08092 0.99514 0.45595 0.16420 10 4XX -0.22316 -0.02194 -0.33883 0.00105 -0.89715 11 4YY 0.09098 -0.30927 -0.24710 0.06955 -0.83282 12 4ZZ 0.15608 0.37895 0.42698 -0.03070 -0.88677 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 0.04996 -0.23251 0.56153 0.01328 0.06022 16 2 C 1S 0.04293 0.00000 0.06631 -0.02944 -0.29277 17 2S 0.22690 0.00000 0.05648 0.28470 1.96269 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.20887 0.00000 0.00000 0.00000 20 2PZ -0.09027 0.00000 -0.10379 -0.03296 0.03479 21 3S -3.56784 0.00000 -3.40147 -0.90523 0.38325 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.99625 0.00000 0.00000 0.00000 24 3PZ -2.08709 0.00000 -1.99749 -0.59171 -0.20498 25 4XX 0.16552 0.00000 0.27893 -0.13260 -1.14156 26 4YY -0.19078 0.00000 -0.66838 -0.18270 -1.06279 27 4ZZ -0.01214 0.00000 0.46927 -0.14704 -1.14494 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 0.36965 0.00000 0.00000 0.00000 31 3 C 1S -0.05098 0.00427 -0.07726 -0.00406 -0.23333 32 2S -0.35991 -0.01663 -0.00257 -0.14131 1.52415 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.03757 0.09593 0.07121 0.01559 0.07056 35 2PZ -0.02931 -0.28125 0.07736 -0.05178 -0.03228 36 3S 3.55884 -0.33239 3.58267 1.46134 0.95300 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 1.91691 0.44377 1.62644 0.58655 0.11463 39 3PZ 1.03737 -1.08092 0.99514 0.45595 0.16420 40 4XX -0.22316 0.02194 -0.33883 0.00105 -0.89715 41 4YY 0.09098 0.30927 -0.24710 0.06955 -0.83282 42 4ZZ 0.15608 -0.37895 0.42698 -0.03070 -0.88677 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 -0.04996 -0.23251 -0.56153 -0.01328 -0.06022 46 4 C 1S 0.05120 0.00556 0.07180 0.16037 -0.09175 47 2S 0.30830 -0.11785 -0.01157 -0.78980 0.76491 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.02188 -0.22353 -0.03447 -0.06913 0.00510 50 2PZ 0.02743 -0.29547 0.12743 -0.08600 -0.10654 51 3S -3.49500 0.63969 -3.24667 -1.92832 -0.43575 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -1.74043 -0.43689 -1.39437 -1.02318 -0.39247 54 3PZ 0.72449 -1.03057 0.93901 0.80456 0.34582 55 4XX 0.21562 0.02437 0.30369 0.62886 -0.35508 56 4YY -0.19791 -0.50372 0.29750 0.37477 -0.44026 57 4ZZ -0.03959 0.48621 -0.43262 0.57556 -0.30459 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 -0.03676 -0.38215 -0.51437 -0.05473 0.00755 61 5 C 1S -0.07187 0.00000 -0.04475 0.23662 -0.03077 62 2S 0.75905 0.00000 -0.24891 -2.08428 0.07159 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.27011 0.00000 0.00000 0.00000 65 2PZ 0.98846 0.00000 -0.20729 0.13725 -0.05729 66 3S 5.15342 0.00000 2.77511 -0.51555 -0.01530 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.57364 0.00000 0.00000 0.00000 69 3PZ -0.74248 0.00000 -1.60742 -2.77766 -0.86325 70 4XX -0.69706 0.00000 -0.15228 1.03824 -0.07018 71 4YY -0.32713 0.00000 0.65321 1.01660 -0.00729 72 4ZZ 0.90939 0.00000 -0.44650 1.30868 -0.05732 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 1.10052 0.00000 0.00000 0.00000 76 6 C 1S 0.05120 -0.00556 0.07180 0.16037 -0.09175 77 2S 0.30830 0.11785 -0.01157 -0.78980 0.76491 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.02188 -0.22353 0.03447 0.06913 -0.00510 80 2PZ 0.02743 0.29547 0.12743 -0.08600 -0.10654 81 3S -3.49500 -0.63969 -3.24667 -1.92832 -0.43575 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 1.74043 -0.43689 1.39437 1.02318 0.39247 84 3PZ 0.72449 1.03057 0.93901 0.80456 0.34582 85 4XX 0.21562 -0.02437 0.30369 0.62886 -0.35508 86 4YY -0.19791 0.50372 0.29750 0.37477 -0.44026 87 4ZZ -0.03959 -0.48621 -0.43262 0.57556 -0.30459 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.03676 -0.38215 0.51437 0.05473 -0.00755 91 7 H 1S 0.01415 0.02528 -0.24052 -0.10098 0.03350 92 2S -0.42184 0.01180 -0.20653 -0.25390 -0.22936 93 8 O 1S 0.03330 0.00000 0.01224 -0.38608 -0.10404 94 2S 0.69244 0.00000 0.07590 -0.41368 -0.09961 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 -0.01380 0.00000 0.00000 0.00000 97 2PZ 0.24604 0.00000 -0.18752 0.31709 0.03339 98 3S -2.47698 0.00000 0.18512 5.14012 1.44895 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 -0.27134 0.00000 0.00000 0.00000 101 3PZ 1.68512 0.00000 0.00599 -0.99471 -0.32961 102 4XX 0.55351 0.00000 0.09514 -1.27981 -0.34131 103 4YY 0.56580 0.00000 -0.02990 -1.31148 -0.36719 104 4ZZ -1.36909 0.00000 0.20925 -1.29864 -0.28147 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.60463 0.00000 0.00000 0.00000 108 9 H 1S 0.01415 -0.02528 -0.24052 -0.10098 0.03350 109 2S -0.42184 -0.01180 -0.20653 -0.25390 -0.22936 110 10 H 1S 0.04669 0.00620 0.24140 0.00634 0.10286 111 2S 0.50253 -0.04585 0.28623 0.14346 -0.15411 112 11 H 1S -0.07075 0.00000 -0.26586 -0.00609 0.12577 113 2S -0.45089 0.00000 -0.33751 -0.15449 -0.27737 114 12 H 1S 0.04669 -0.00620 0.24140 0.00634 0.10286 115 2S 0.50253 0.04585 0.28623 0.14346 -0.15411 111 112 113 114 115 (B2)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 4.31218 4.42891 4.52371 4.65001 4.96006 1 1 C 1S -0.25364 -0.02315 -0.23306 0.21390 -0.14428 2 2S 1.55901 0.10640 1.35206 -1.21008 0.58469 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.07701 0.07773 0.06686 -0.16845 0.06932 5 2PZ 0.06267 0.21183 -0.16081 0.05955 -0.03925 6 3S 0.76879 1.43377 1.50566 -0.89484 3.91914 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.12538 -0.53683 -0.23849 0.24278 -1.39105 9 3PZ -0.00633 0.24072 0.24493 0.11137 0.95335 10 4XX -0.98479 -0.06692 -0.86614 0.79583 -0.45880 11 4YY -1.00625 -0.19809 -0.91455 0.93424 -0.56465 12 4ZZ -0.91470 0.04160 -1.14228 1.00788 -0.69738 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 -0.03818 -0.07287 -0.07350 0.15443 -0.12153 16 2 C 1S 0.00000 0.27518 0.00000 -0.23092 0.15945 17 2S 0.00000 -1.49862 0.00000 1.39159 -0.61559 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.18776 0.00000 0.17866 0.00000 0.00000 20 2PZ 0.00000 0.11484 0.00000 -0.15934 0.12159 21 3S 0.00000 -2.07875 0.00000 1.70609 -3.37789 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.13169 0.00000 -0.17549 0.00000 0.00000 24 3PZ 0.00000 -0.77611 0.00000 0.28887 -1.68700 25 4XX 0.00000 1.04456 0.00000 -0.83830 0.53383 26 4YY 0.00000 1.08151 0.00000 -1.28026 0.74621 27 4ZZ 0.00000 1.04220 0.00000 -0.94307 0.55770 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 0.15641 0.00000 0.14836 0.00000 0.00000 31 3 C 1S 0.25364 -0.02315 0.23306 0.21390 -0.14428 32 2S -1.55901 0.10640 -1.35206 -1.21008 0.58469 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.07701 -0.07773 0.06686 0.16845 -0.06932 35 2PZ -0.06267 0.21183 0.16081 0.05955 -0.03925 36 3S -0.76879 1.43377 -1.50566 -0.89484 3.91914 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.12538 0.53683 -0.23849 -0.24278 1.39105 39 3PZ 0.00633 0.24072 -0.24493 0.11137 0.95335 40 4XX 0.98479 -0.06692 0.86614 0.79583 -0.45880 41 4YY 1.00625 -0.19809 0.91455 0.93424 -0.56465 42 4ZZ 0.91470 0.04160 1.14228 1.00788 -0.69738 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 -0.03818 0.07287 -0.07350 -0.15443 0.12153 46 4 C 1S 0.23024 -0.20863 -0.25491 -0.02879 0.20477 47 2S -1.44153 1.49995 1.48585 0.25770 -0.87232 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.06255 -0.04751 -0.06612 0.05287 0.12863 50 2PZ 0.07596 0.02491 0.15703 0.13644 -0.06659 51 3S -0.56696 -0.58520 1.65002 -0.67745 -4.48880 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.06465 -0.86935 0.26553 -0.70183 -1.98968 54 3PZ -0.00211 0.76530 -0.19415 0.48983 1.34052 55 4XX 0.90145 -0.79705 -0.95428 -0.08842 0.70395 56 4YY 0.91313 -0.92673 -0.99205 -0.08262 0.81475 57 4ZZ 0.81112 -0.95468 -1.22005 -0.28529 0.93878 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 0.03030 -0.00778 -0.06544 0.06247 0.19867 61 5 C 1S 0.00000 -0.06281 0.00000 -0.26286 -0.37712 62 2S 0.00000 -0.15607 0.00000 1.05512 1.43096 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.13513 0.00000 -0.15916 0.00000 0.00000 65 2PZ 0.00000 -0.09193 0.00000 -0.11948 -0.05744 66 3S 0.00000 -0.63938 0.00000 -0.06786 3.04677 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.03079 0.00000 0.30464 0.00000 0.00000 69 3PZ 0.00000 -2.74430 0.00000 -2.86505 -4.31019 70 4XX 0.00000 -0.11535 0.00000 -0.83254 -1.16859 71 4YY 0.00000 0.14463 0.00000 -0.83035 -1.52144 72 4ZZ 0.00000 -0.06599 0.00000 -1.10765 -1.55421 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.16137 0.00000 0.18283 0.00000 0.00000 76 6 C 1S -0.23024 -0.20863 0.25491 -0.02879 0.20477 77 2S 1.44153 1.49995 -1.48585 0.25770 -0.87232 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.06255 0.04751 -0.06612 -0.05287 -0.12863 80 2PZ -0.07596 0.02491 -0.15703 0.13644 -0.06659 81 3S 0.56696 -0.58520 -1.65002 -0.67745 -4.48880 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.06465 0.86935 0.26553 0.70183 1.98968 84 3PZ 0.00211 0.76530 0.19415 0.48983 1.34052 85 4XX -0.90145 -0.79705 0.95428 -0.08842 0.70395 86 4YY -0.91313 -0.92673 0.99205 -0.08262 0.81475 87 4ZZ -0.81112 -0.95468 1.22005 -0.28529 0.93878 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.03030 0.00778 -0.06544 -0.06247 -0.19867 91 7 H 1S 0.09382 0.03202 -0.07655 -0.03240 -0.12558 92 2S -0.14401 -0.51417 0.15321 -0.30687 -0.40338 93 8 O 1S 0.00000 -0.31590 0.00000 -0.27549 -0.23316 94 2S 0.00000 -0.42035 0.00000 -0.50513 -0.57910 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.01095 0.00000 -0.00152 0.00000 0.00000 97 2PZ 0.00000 0.11735 0.00000 0.00091 -0.04840 98 3S 0.00000 4.75736 0.00000 4.64193 4.55208 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY -0.01245 0.00000 -0.05007 0.00000 0.00000 101 3PZ 0.00000 -1.13950 0.00000 -1.34045 -1.32253 102 4XX 0.00000 -1.03250 0.00000 -0.95849 -0.84622 103 4YY 0.00000 -1.12423 0.00000 -0.98566 -0.79621 104 4ZZ 0.00000 -0.83380 0.00000 -0.47343 -0.28312 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.00664 0.00000 0.01984 0.00000 0.00000 108 9 H 1S -0.09382 0.03202 0.07655 -0.03240 -0.12558 109 2S 0.14401 -0.51417 -0.15321 -0.30687 -0.40338 110 10 H 1S -0.09918 0.01560 -0.07235 -0.06261 0.06133 111 2S 0.15324 0.06218 0.12953 0.11486 0.19146 112 11 H 1S 0.00000 -0.12189 0.00000 0.05496 -0.08774 113 2S 0.00000 0.02608 0.00000 -0.17411 -0.25529 114 12 H 1S 0.09918 0.01560 0.07235 -0.06261 0.06133 115 2S -0.15324 0.06218 -0.12953 0.11486 0.19146 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05288 2 2S -0.06317 0.32654 3 2PX 0.00000 0.00000 0.33051 4 2PY 0.00316 -0.01204 -0.00000 0.40673 5 2PZ -0.00374 0.00770 -0.00000 0.00776 0.42121 6 3S -0.17429 0.26902 0.00000 -0.01866 0.04084 7 3PX 0.00000 -0.00000 0.23578 0.00000 -0.00000 8 3PY -0.00118 0.01730 0.00000 0.10130 0.01467 9 3PZ -0.00175 -0.00662 -0.00000 0.01509 0.14593 10 4XX -0.01091 -0.01648 0.00000 -0.00063 -0.00008 11 4YY -0.01905 0.00020 -0.00000 0.00606 -0.01669 12 4ZZ -0.01745 -0.00227 -0.00000 0.00138 0.01223 13 4XY 0.00000 -0.00000 -0.00407 -0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00376 0.00000 -0.00000 15 4YZ 0.00189 -0.00308 0.00000 -0.01894 0.00121 16 2 C 1S 0.01697 -0.03421 -0.00000 0.06789 0.04094 17 2S -0.03385 0.05937 0.00000 -0.13606 -0.08744 18 2PX 0.00000 -0.00000 0.19201 0.00000 0.00000 19 2PY -0.06811 0.14349 0.00000 -0.22463 -0.14853 20 2PZ -0.03982 0.07789 0.00000 -0.13705 -0.07046 21 3S 0.00323 0.02477 0.00000 -0.13749 -0.04359 22 3PX 0.00000 -0.00000 0.13150 0.00000 0.00000 23 3PY -0.01262 0.03390 0.00000 -0.07315 -0.06954 24 3PZ 0.00014 0.01690 -0.00000 -0.02812 0.01882 25 4XX 0.00190 -0.00436 -0.00000 0.00580 0.00254 26 4YY -0.00415 0.00648 0.00000 0.00406 -0.00794 27 4ZZ 0.00057 -0.00206 -0.00000 0.00067 0.01200 28 4XY 0.00000 -0.00000 0.01088 0.00000 0.00000 29 4XZ 0.00000 -0.00000 0.00494 0.00000 -0.00000 30 4YZ -0.00502 0.01008 0.00000 -0.01110 0.00087 31 3 C 1S -0.00405 0.01064 0.00000 -0.01464 -0.00054 32 2S 0.01064 -0.02502 -0.00000 0.03833 0.00439 33 2PX -0.00000 0.00000 -0.03102 -0.00000 0.00000 34 2PY 0.01464 -0.03833 -0.00000 0.04392 0.01091 35 2PZ -0.00054 0.00439 0.00000 -0.01091 -0.00061 36 3S -0.00196 -0.01568 -0.00000 0.04862 -0.04774 37 3PX 0.00000 0.00000 -0.04140 -0.00000 0.00000 38 3PY -0.00319 -0.00384 -0.00000 0.00718 -0.02127 39 3PZ -0.00887 0.01536 0.00000 -0.04454 -0.00490 40 4XX 0.00015 0.00005 -0.00000 0.00050 0.00025 41 4YY -0.00224 0.00493 0.00000 -0.01095 -0.00459 42 4ZZ 0.00119 -0.00225 0.00000 0.00475 0.00248 43 4XY 0.00000 -0.00000 0.00737 0.00000 0.00000 44 4XZ 0.00000 -0.00000 -0.00713 0.00000 0.00000 45 4YZ -0.00099 0.00231 -0.00000 -0.00267 -0.00083 46 4 C 1S -0.00251 0.00406 0.00000 -0.00736 -0.00001 47 2S 0.00404 -0.00852 -0.00000 0.01502 -0.00217 48 2PX -0.00000 0.00000 -0.10939 -0.00000 0.00000 49 2PY 0.00458 -0.01102 -0.00000 0.01072 -0.01644 50 2PZ -0.00701 0.01459 0.00000 -0.02391 -0.01076 51 3S 0.01874 -0.02503 -0.00000 0.05137 0.01077 52 3PX -0.00000 0.00000 -0.09399 -0.00000 0.00000 53 3PY 0.01030 -0.01480 -0.00000 0.00814 -0.00904 54 3PZ -0.00922 0.01443 0.00000 -0.01622 -0.00674 55 4XX -0.00034 0.00037 -0.00000 -0.00026 -0.00036 56 4YY -0.00011 0.00007 0.00000 -0.00126 -0.00137 57 4ZZ 0.00019 -0.00034 -0.00000 0.00109 0.00104 58 4XY -0.00000 0.00000 0.00202 0.00000 -0.00000 59 4XZ 0.00000 -0.00000 0.00064 0.00000 0.00000 60 4YZ -0.00016 0.00060 0.00000 -0.00091 -0.00170 61 5 C 1S -0.00343 0.00917 0.00000 -0.00476 0.01363 62 2S 0.00954 -0.02119 -0.00000 0.01049 -0.03827 63 2PX -0.00000 0.00000 -0.00351 -0.00000 0.00000 64 2PY 0.01048 -0.02619 0.00000 0.01382 -0.03059 65 2PZ -0.01077 0.02560 0.00000 -0.00951 0.03794 66 3S -0.00246 -0.01280 -0.00000 0.05242 -0.03372 67 3PX -0.00000 0.00000 -0.01004 -0.00000 0.00000 68 3PY 0.00165 -0.00706 -0.00000 0.03538 -0.00523 69 3PZ 0.01220 -0.01414 0.00000 -0.01108 -0.04227 70 4XX 0.00027 -0.00022 -0.00000 -0.00006 -0.00109 71 4YY 0.00111 -0.00213 0.00000 -0.00015 -0.00410 72 4ZZ -0.00167 0.00358 0.00000 -0.00023 0.00885 73 4XY -0.00000 0.00000 0.00928 0.00000 -0.00000 74 4XZ 0.00000 0.00000 -0.00450 -0.00000 0.00000 75 4YZ -0.00006 -0.00005 -0.00000 0.00076 -0.00274 76 6 C 1S 0.01752 -0.03622 0.00000 0.00128 -0.08004 77 2S -0.03523 0.06340 -0.00000 0.00177 0.16328 78 2PX -0.00000 0.00000 0.22362 0.00000 -0.00000 79 2PY 0.00139 0.00045 0.00000 0.02002 -0.00344 80 2PZ 0.08244 -0.16565 -0.00000 -0.00462 -0.31068 81 3S 0.01289 0.00917 0.00000 -0.03693 0.08462 82 3PX 0.00000 -0.00000 0.14936 0.00000 -0.00000 83 3PY -0.00645 0.00193 0.00000 0.03939 0.03867 84 3PZ 0.00815 -0.03066 -0.00000 -0.00905 -0.06735 85 4XX 0.00198 -0.00460 0.00000 0.00083 -0.00643 86 4YY 0.00317 -0.00732 0.00000 -0.00013 -0.01157 87 4ZZ -0.00646 0.01143 0.00000 -0.00057 0.00518 88 4XY -0.00000 0.00000 0.00052 0.00000 0.00000 89 4XZ -0.00000 0.00000 -0.01210 -0.00000 0.00000 90 4YZ 0.00003 0.00047 0.00000 -0.01243 0.00086 91 7 H 1S 0.01338 -0.02668 0.00000 -0.01881 -0.04530 92 2S 0.01754 -0.03101 0.00000 -0.05060 -0.09466 93 8 O 1S 0.00110 -0.00308 -0.00000 0.00083 -0.00587 94 2S -0.00188 0.00555 0.00000 -0.00091 0.01030 95 2PX 0.00000 -0.00000 -0.03432 -0.00000 0.00000 96 2PY -0.01242 0.01993 -0.00000 0.00397 0.03420 97 2PZ 0.00857 -0.01863 0.00000 0.00207 -0.03581 98 3S -0.00948 0.01855 0.00000 -0.00761 0.05230 99 3PX 0.00000 -0.00000 -0.02646 -0.00000 -0.00000 100 3PY -0.01026 0.01798 -0.00000 -0.00401 0.02776 101 3PZ 0.00731 -0.01573 0.00000 0.00457 -0.03596 102 4XX 0.00025 -0.00055 -0.00000 0.00045 -0.00138 103 4YY 0.00053 -0.00107 0.00000 0.00040 -0.00271 104 4ZZ 0.00019 -0.00015 -0.00000 0.00009 -0.00090 105 4XY -0.00000 0.00000 0.00082 0.00000 0.00000 106 4XZ -0.00000 0.00000 0.00172 0.00000 -0.00000 107 4YZ 0.00004 0.00004 0.00000 -0.00006 0.00006 108 9 H 1S -0.00143 0.00345 0.00000 -0.00380 0.00490 109 2S 0.00316 -0.00505 0.00000 -0.00114 -0.00262 110 10 H 1S -0.00914 0.02081 0.00000 -0.03004 -0.01435 111 2S -0.01883 0.04039 0.00000 -0.07621 -0.02590 112 11 H 1S 0.01262 -0.02662 -0.00000 0.02803 0.04068 113 2S 0.01909 -0.03494 -0.00000 0.06113 0.09991 114 12 H 1S -0.05719 0.10766 -0.00000 0.22986 -0.12985 115 2S -0.01341 0.02542 -0.00000 0.25229 -0.13968 6 7 8 9 10 6 3S 0.30310 7 3PX -0.00000 0.16983 8 3PY 0.00732 0.00000 0.03231 9 3PZ 0.03684 -0.00000 0.00913 0.07439 10 4XX -0.01237 0.00000 -0.00112 0.00024 0.00096 11 4YY 0.00053 -0.00000 0.00058 -0.00418 0.00002 12 4ZZ -0.00212 -0.00000 0.00086 0.00298 0.00023 13 4XY -0.00000 -0.00241 -0.00000 0.00000 -0.00000 14 4XZ 0.00000 0.00305 0.00000 -0.00000 -0.00000 15 4YZ -0.00395 0.00000 -0.00367 -0.00002 0.00022 16 2 C 1S 0.00305 -0.00000 0.00729 0.01126 0.00189 17 2S 0.02639 0.00000 -0.03349 -0.02150 -0.00430 18 2PX -0.00000 0.12418 0.00000 0.00000 0.00000 19 2PY 0.09897 0.00000 -0.03964 -0.08392 -0.00488 20 2PZ 0.10108 0.00000 -0.04461 -0.00331 -0.00394 21 3S -0.01331 0.00000 -0.02649 -0.00868 -0.00224 22 3PX -0.00000 0.08461 0.00000 0.00000 0.00000 23 3PY 0.02186 0.00000 -0.01068 -0.02845 -0.00107 24 3PZ 0.01509 -0.00000 -0.00441 0.00887 -0.00079 25 4XX -0.00234 -0.00000 0.00125 0.00061 0.00029 26 4YY 0.00716 0.00000 0.00043 -0.00259 -0.00030 27 4ZZ -0.00435 -0.00000 0.00155 0.00348 0.00009 28 4XY -0.00000 0.00834 0.00000 -0.00000 0.00000 29 4XZ -0.00000 0.00320 0.00000 0.00000 0.00000 30 4YZ 0.00933 0.00000 -0.00202 -0.00133 -0.00038 31 3 C 1S -0.00196 -0.00000 0.00319 -0.00887 0.00015 32 2S -0.01568 -0.00000 0.00384 0.01536 0.00005 33 2PX 0.00000 -0.04140 -0.00000 -0.00000 0.00000 34 2PY -0.04862 -0.00000 0.00718 0.04454 -0.00050 35 2PZ -0.04774 0.00000 0.02127 -0.00490 0.00025 36 3S -0.01860 0.00000 -0.00167 -0.01387 0.00011 37 3PX -0.00000 -0.04267 -0.00000 0.00000 0.00000 38 3PY 0.00167 -0.00000 -0.00095 0.00688 -0.00036 39 3PZ -0.01387 0.00000 -0.00688 -0.01618 -0.00019 40 4XX 0.00011 -0.00000 0.00036 -0.00019 0.00005 41 4YY 0.00679 0.00000 -0.00368 -0.00207 -0.00021 42 4ZZ -0.00433 0.00000 0.00213 0.00036 0.00011 43 4XY -0.00000 0.00494 0.00000 0.00000 0.00000 44 4XZ -0.00000 -0.00530 0.00000 0.00000 -0.00000 45 4YZ 0.00351 -0.00000 -0.00079 -0.00183 -0.00002 46 4 C 1S 0.02046 0.00000 -0.01310 -0.00009 -0.00035 47 2S -0.02672 -0.00000 0.01988 0.00349 0.00036 48 2PX 0.00000 -0.09242 -0.00000 0.00000 -0.00000 49 2PY -0.02488 -0.00000 -0.00011 -0.00654 -0.00015 50 2PZ 0.04834 0.00000 -0.01535 -0.00461 -0.00029 51 3S -0.02395 -0.00000 0.04378 0.03607 0.00064 52 3PX 0.00000 -0.07574 -0.00000 0.00000 -0.00000 53 3PY -0.03115 -0.00000 0.00301 -0.00465 0.00018 54 3PZ 0.01434 0.00000 -0.00684 -0.00708 -0.00030 55 4XX 0.00137 -0.00000 -0.00052 -0.00009 0.00000 56 4YY 0.00101 0.00000 -0.00121 -0.00115 -0.00002 57 4ZZ -0.00003 -0.00000 0.00025 0.00093 0.00001 58 4XY 0.00000 0.00123 0.00000 0.00000 -0.00000 59 4XZ -0.00000 0.00097 0.00000 0.00000 -0.00000 60 4YZ 0.00081 0.00000 -0.00074 -0.00209 0.00003 61 5 C 1S -0.02491 -0.00000 0.01585 -0.00185 -0.00005 62 2S 0.01641 0.00000 -0.01968 -0.00931 0.00045 63 2PX 0.00000 -0.01284 -0.00000 0.00000 -0.00000 64 2PY -0.00230 -0.00000 -0.00906 0.00241 0.00012 65 2PZ 0.09119 0.00000 0.00384 0.04933 0.00021 66 3S 0.02809 0.00000 -0.00782 -0.00801 0.00038 67 3PX -0.00000 -0.01305 -0.00000 -0.00000 -0.00000 68 3PY 0.00643 -0.00000 0.01141 0.01507 -0.00009 69 3PZ -0.03503 0.00000 0.00069 -0.02049 0.00061 70 4XX -0.00250 -0.00000 0.00060 -0.00100 0.00002 71 4YY -0.00710 0.00000 0.00030 -0.00343 0.00005 72 4ZZ 0.00448 0.00000 0.00130 0.00398 -0.00012 73 4XY 0.00000 0.00711 0.00000 -0.00000 -0.00000 74 4XZ -0.00000 -0.00361 -0.00000 -0.00000 0.00000 75 4YZ 0.00732 -0.00000 0.00279 0.00579 0.00001 76 6 C 1S 0.01309 0.00000 -0.00763 -0.00432 0.00177 77 2S 0.00579 -0.00000 0.00539 0.02452 -0.00405 78 2PX 0.00000 0.16289 0.00000 -0.00000 -0.00000 79 2PY -0.03906 0.00000 0.03343 0.00486 0.00067 80 2PZ -0.19399 -0.00000 -0.02392 -0.11622 0.00705 81 3S -0.11121 0.00000 -0.01494 -0.04978 -0.00123 82 3PX -0.00000 0.11084 0.00000 -0.00000 -0.00000 83 3PY 0.00818 0.00000 0.01782 0.02408 0.00017 84 3PZ -0.00534 -0.00000 -0.01032 -0.00905 0.00121 85 4XX -0.00163 -0.00000 -0.00019 -0.00095 0.00028 86 4YY -0.01013 0.00000 -0.00051 -0.00488 0.00031 87 4ZZ 0.01300 0.00000 0.00082 0.00302 -0.00050 88 4XY 0.00000 0.00071 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00880 -0.00000 0.00000 -0.00000 90 4YZ -0.00398 -0.00000 -0.00163 -0.00127 0.00003 91 7 H 1S -0.08584 -0.00000 0.00659 -0.03087 0.00108 92 2S -0.07787 -0.00000 0.00283 -0.03694 0.00151 93 8 O 1S 0.00748 0.00000 -0.00816 0.00025 0.00001 94 2S -0.00483 -0.00000 0.01364 0.00236 0.00009 95 2PX -0.00000 -0.03799 -0.00000 -0.00000 0.00000 96 2PY 0.15957 -0.00000 0.02886 0.11658 -0.00160 97 2PZ -0.11592 0.00000 0.01332 -0.05317 -0.00005 98 3S -0.01391 -0.00000 0.02011 0.00940 -0.00066 99 3PX -0.00000 -0.02809 -0.00000 0.00000 0.00000 100 3PY 0.12286 -0.00000 0.02067 0.08728 -0.00123 101 3PZ -0.07593 0.00000 0.00879 -0.03804 0.00020 102 4XX -0.00118 -0.00000 0.00004 -0.00076 0.00002 103 4YY -0.00186 0.00000 -0.00009 -0.00130 0.00004 104 4ZZ 0.00688 -0.00000 -0.00155 0.00233 0.00005 105 4XY 0.00000 0.00063 0.00000 0.00000 -0.00000 106 4XZ 0.00000 0.00200 0.00000 0.00000 -0.00000 107 4YZ -0.00568 0.00000 -0.00071 -0.00410 0.00005 108 9 H 1S 0.01457 -0.00000 0.00251 0.00592 0.00006 109 2S -0.00686 0.00000 -0.00567 -0.00740 0.00012 110 10 H 1S 0.04682 0.00000 -0.01510 -0.02168 -0.00019 111 2S 0.06681 0.00000 -0.02415 -0.02888 -0.00070 112 11 H 1S -0.05655 -0.00000 0.01653 0.00404 0.00086 113 2S -0.06151 -0.00000 0.02841 0.02140 0.00158 114 12 H 1S 0.07796 -0.00000 0.05679 -0.03967 -0.00619 115 2S 0.00554 -0.00000 0.05270 -0.04049 -0.00261 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00058 0.00092 13 4XY -0.00000 0.00000 0.00037 14 4XZ 0.00000 -0.00000 0.00042 0.00090 15 4YZ -0.00046 0.00014 0.00000 -0.00000 0.00158 16 2 C 1S -0.00385 0.00036 0.00000 0.00000 -0.00499 17 2S 0.00659 -0.00228 -0.00000 -0.00000 0.00945 18 2PX -0.00000 0.00000 -0.01158 -0.01199 -0.00000 19 2PY -0.00488 -0.00144 -0.00000 -0.00000 0.01026 20 2PZ 0.00943 -0.01152 -0.00000 0.00000 -0.00043 21 3S 0.00366 -0.00111 -0.00000 -0.00000 0.01095 22 3PX -0.00000 0.00000 -0.00926 -0.01122 -0.00000 23 3PY -0.00095 -0.00095 -0.00000 -0.00000 0.00436 24 3PZ 0.00027 -0.00161 0.00000 0.00000 0.00005 25 4XX -0.00024 0.00005 0.00000 -0.00000 -0.00040 26 4YY 0.00059 -0.00050 -0.00000 0.00000 -0.00053 27 4ZZ -0.00078 0.00081 0.00000 -0.00000 0.00035 28 4XY -0.00000 0.00000 0.00010 0.00033 0.00000 29 4XZ 0.00000 -0.00000 -0.00014 0.00006 0.00000 30 4YZ -0.00050 0.00011 -0.00000 -0.00000 0.00046 31 3 C 1S -0.00224 0.00119 0.00000 -0.00000 0.00099 32 2S 0.00493 -0.00225 -0.00000 0.00000 -0.00231 33 2PX -0.00000 0.00000 -0.00737 -0.00713 0.00000 34 2PY 0.01095 -0.00475 -0.00000 0.00000 -0.00267 35 2PZ -0.00459 0.00248 0.00000 0.00000 0.00083 36 3S 0.00679 -0.00433 -0.00000 0.00000 -0.00351 37 3PX -0.00000 0.00000 -0.00494 -0.00530 0.00000 38 3PY 0.00368 -0.00213 -0.00000 -0.00000 -0.00079 39 3PZ -0.00207 0.00036 0.00000 0.00000 0.00183 40 4XX -0.00021 0.00011 0.00000 0.00000 0.00002 41 4YY 0.00015 -0.00030 -0.00000 -0.00000 0.00039 42 4ZZ -0.00030 0.00034 0.00000 -0.00000 -0.00002 43 4XY -0.00000 0.00000 -0.00034 -0.00032 0.00000 44 4XZ 0.00000 -0.00000 0.00032 0.00057 0.00000 45 4YZ -0.00039 0.00002 0.00000 0.00000 0.00009 46 4 C 1S 0.00016 -0.00011 -0.00000 0.00000 -0.00047 47 2S -0.00052 0.00026 0.00000 -0.00000 0.00121 48 2PX 0.00000 -0.00000 0.00101 0.00579 0.00000 49 2PY 0.00101 -0.00086 0.00000 0.00000 0.00180 50 2PZ 0.00158 -0.00196 -0.00000 -0.00000 0.00244 51 3S -0.00014 0.00053 0.00000 -0.00000 0.00396 52 3PX 0.00000 -0.00000 0.00219 0.00632 0.00000 53 3PY 0.00160 -0.00102 0.00000 0.00000 0.00085 54 3PZ 0.00105 -0.00181 -0.00000 -0.00000 0.00252 55 4XX -0.00001 -0.00000 -0.00000 -0.00000 0.00002 56 4YY 0.00006 0.00003 0.00000 0.00000 -0.00026 57 4ZZ 0.00011 -0.00010 -0.00000 -0.00000 0.00003 58 4XY 0.00000 -0.00000 0.00007 0.00029 0.00000 59 4XZ 0.00000 -0.00000 0.00029 0.00033 0.00000 60 4YZ -0.00028 0.00010 0.00000 -0.00000 0.00019 61 5 C 1S -0.00038 -0.00072 0.00000 -0.00000 0.00197 62 2S 0.00129 0.00123 -0.00000 0.00000 -0.00417 63 2PX 0.00000 -0.00000 0.00249 0.00796 0.00000 64 2PY 0.00112 0.00304 0.00000 0.00000 -0.00835 65 2PZ -0.00058 -0.00207 0.00000 -0.00000 0.00517 66 3S 0.00072 0.00137 0.00000 0.00000 -0.00525 67 3PX 0.00000 -0.00000 0.00124 0.00359 0.00000 68 3PY 0.00150 -0.00014 -0.00000 0.00000 -0.00138 69 3PZ 0.00183 -0.00137 -0.00000 -0.00000 0.00190 70 4XX 0.00005 -0.00011 -0.00000 -0.00000 0.00012 71 4YY 0.00013 0.00009 0.00000 0.00000 0.00017 72 4ZZ -0.00036 0.00010 0.00000 0.00000 0.00005 73 4XY 0.00000 -0.00000 0.00008 0.00028 0.00000 74 4XZ -0.00000 0.00000 -0.00035 -0.00102 0.00000 75 4YZ 0.00014 -0.00033 -0.00000 0.00000 0.00064 76 6 C 1S 0.00320 -0.00626 0.00000 -0.00000 -0.00017 77 2S -0.00746 0.01059 0.00000 0.00000 -0.00007 78 2PX 0.00000 -0.00000 0.00406 0.01583 0.00000 79 2PY 0.00055 -0.00073 0.00000 0.00000 0.01329 80 2PZ 0.01167 -0.00513 0.00000 -0.00000 0.00036 81 3S -0.00699 0.01005 0.00000 0.00000 -0.00073 82 3PX 0.00000 -0.00000 0.00442 0.01365 0.00000 83 3PY -0.00069 0.00089 0.00000 0.00000 0.00354 84 3PZ 0.00322 -0.00153 -0.00000 -0.00000 -0.00166 85 4XX 0.00030 -0.00043 0.00000 0.00000 -0.00005 86 4YY 0.00043 -0.00013 -0.00000 -0.00000 0.00027 87 4ZZ -0.00012 -0.00003 -0.00000 0.00000 -0.00007 88 4XY 0.00000 0.00000 -0.00005 -0.00021 -0.00000 89 4XZ 0.00000 0.00000 0.00017 -0.00005 0.00000 90 4YZ -0.00024 0.00001 0.00000 -0.00000 0.00123 91 7 H 1S 0.00098 0.00165 -0.00000 -0.00000 0.00914 92 2S 0.00265 -0.00153 -0.00000 -0.00000 0.01149 93 8 O 1S 0.00031 0.00030 -0.00000 -0.00000 0.00003 94 2S -0.00053 -0.00049 0.00000 -0.00000 0.00017 95 2PX -0.00000 0.00000 -0.00415 -0.00881 -0.00000 96 2PY -0.00103 0.00027 -0.00000 -0.00000 0.00332 97 2PZ 0.00069 0.00042 0.00000 0.00000 -0.00201 98 3S -0.00237 0.00046 0.00000 0.00000 -0.00066 99 3PX -0.00000 0.00000 -0.00355 -0.00788 0.00000 100 3PY -0.00109 0.00007 -0.00000 0.00000 0.00314 101 3PZ 0.00097 -0.00003 0.00000 0.00000 -0.00118 102 4XX 0.00005 -0.00002 -0.00000 -0.00000 0.00002 103 4YY 0.00010 -0.00004 0.00000 -0.00000 0.00006 104 4ZZ 0.00008 -0.00006 -0.00000 -0.00000 0.00007 105 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 106 4XZ 0.00000 0.00000 0.00008 0.00012 0.00000 107 4YZ 0.00001 -0.00007 0.00000 0.00000 0.00008 108 9 H 1S 0.00062 -0.00026 -0.00000 0.00000 -0.00080 109 2S 0.00211 -0.00062 -0.00000 0.00000 -0.00348 110 10 H 1S -0.00277 0.00035 0.00000 -0.00000 0.00136 111 2S -0.00427 0.00025 0.00000 -0.00000 0.00380 112 11 H 1S -0.00492 0.00753 0.00000 -0.00000 0.00445 113 2S -0.00848 0.00960 0.00000 -0.00000 0.00238 114 12 H 1S 0.01030 -0.00427 -0.00000 0.00000 -0.01412 115 2S 0.01185 -0.00462 0.00000 0.00000 -0.01599 16 17 18 19 20 16 2 C 1S 2.05122 17 2S -0.05845 0.31508 18 2PX 0.00000 -0.00000 0.38224 19 2PY 0.00000 -0.00000 0.00000 0.40441 20 2PZ -0.00221 0.01089 -0.00000 -0.00000 0.39196 21 3S -0.16387 0.24678 -0.00000 -0.00000 0.01414 22 3PX -0.00000 0.00000 0.30387 0.00000 -0.00000 23 3PY -0.00000 0.00000 0.00000 0.14026 -0.00000 24 3PZ 0.00279 -0.02460 -0.00000 -0.00000 0.08509 25 4XX -0.01122 -0.01577 -0.00000 -0.00000 0.00049 26 4YY -0.01643 -0.00426 -0.00000 -0.00000 0.01202 27 4ZZ -0.02065 0.00297 -0.00000 -0.00000 -0.01965 28 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 29 4XZ 0.00000 0.00000 0.00472 -0.00000 -0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01642 -0.00000 31 3 C 1S 0.01697 -0.03385 -0.00000 0.06811 -0.03982 32 2S -0.03421 0.05937 0.00000 -0.14349 0.07789 33 2PX 0.00000 -0.00000 0.19201 0.00000 -0.00000 34 2PY -0.06789 0.13606 0.00000 -0.22463 0.13705 35 2PZ 0.04094 -0.08744 -0.00000 0.14853 -0.07046 36 3S 0.00305 0.02639 0.00000 -0.09897 0.10108 37 3PX 0.00000 -0.00000 0.12418 0.00000 -0.00000 38 3PY -0.00729 0.03349 0.00000 -0.03964 0.04461 39 3PZ 0.01126 -0.02150 -0.00000 0.08392 -0.00331 40 4XX 0.00189 -0.00430 -0.00000 0.00488 -0.00394 41 4YY -0.00385 0.00659 0.00000 0.00488 0.00943 42 4ZZ 0.00036 -0.00228 0.00000 0.00144 -0.01152 43 4XY 0.00000 -0.00000 0.01158 0.00000 -0.00000 44 4XZ -0.00000 0.00000 -0.01199 -0.00000 0.00000 45 4YZ 0.00499 -0.00945 -0.00000 0.01026 0.00043 46 4 C 1S -0.00322 0.00874 0.00000 -0.00901 0.01092 47 2S 0.00835 -0.01984 -0.00000 0.02511 -0.02657 48 2PX -0.00000 0.00000 -0.08119 -0.00000 0.00000 49 2PY 0.00564 -0.01179 -0.00000 0.01765 -0.00751 50 2PZ -0.01416 0.03664 0.00000 -0.02663 0.03624 51 3S -0.00716 -0.00525 0.00000 -0.01249 -0.05999 52 3PX 0.00000 -0.00000 -0.10544 -0.00000 0.00000 53 3PY -0.00848 0.00860 -0.00000 -0.02444 0.01673 54 3PZ -0.00135 0.01007 0.00000 0.00482 0.03688 55 4XX 0.00010 0.00012 0.00000 0.00037 -0.00018 56 4YY -0.00033 0.00114 -0.00000 -0.00128 0.00099 57 4ZZ -0.00044 0.00095 0.00000 -0.00335 0.00280 58 4XY 0.00000 -0.00000 -0.00221 -0.00000 0.00000 59 4XZ -0.00000 0.00000 -0.00808 -0.00000 0.00000 60 4YZ 0.00199 -0.00405 -0.00000 0.00793 -0.00521 61 5 C 1S -0.00349 0.00435 -0.00000 -0.00000 0.00700 62 2S 0.00523 -0.00852 0.00000 0.00000 -0.01412 63 2PX 0.00000 -0.00000 -0.09554 0.00000 0.00000 64 2PY 0.00000 -0.00000 0.00000 -0.03398 0.00000 65 2PZ -0.00817 0.01748 0.00000 0.00000 0.02297 66 3S 0.02398 -0.03205 0.00000 0.00000 -0.04896 67 3PX 0.00000 -0.00000 -0.04964 -0.00000 0.00000 68 3PY 0.00000 -0.00000 -0.00000 -0.03133 0.00000 69 3PZ -0.01705 0.02463 0.00000 0.00000 0.01373 70 4XX -0.00052 0.00056 -0.00000 -0.00000 0.00041 71 4YY -0.00048 0.00100 -0.00000 -0.00000 0.00055 72 4ZZ 0.00033 -0.00124 -0.00000 -0.00000 -0.00154 73 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 74 4XZ 0.00000 -0.00000 0.01019 0.00000 -0.00000 75 4YZ 0.00000 -0.00000 0.00000 0.00347 -0.00000 76 6 C 1S -0.00322 0.00874 -0.00000 0.00901 0.01092 77 2S 0.00835 -0.01984 0.00000 -0.02511 -0.02657 78 2PX 0.00000 -0.00000 -0.08119 -0.00000 0.00000 79 2PY -0.00564 0.01179 -0.00000 0.01765 0.00751 80 2PZ -0.01416 0.03664 0.00000 0.02663 0.03624 81 3S -0.00716 -0.00525 -0.00000 0.01249 -0.05999 82 3PX -0.00000 0.00000 -0.10544 -0.00000 0.00000 83 3PY 0.00848 -0.00860 -0.00000 -0.02444 -0.01673 84 3PZ -0.00135 0.01007 0.00000 -0.00482 0.03688 85 4XX 0.00010 0.00012 -0.00000 -0.00037 -0.00018 86 4YY -0.00033 0.00114 0.00000 0.00128 0.00099 87 4ZZ -0.00044 0.00095 0.00000 0.00335 0.00280 88 4XY 0.00000 -0.00000 0.00221 0.00000 -0.00000 89 4XZ 0.00000 -0.00000 -0.00808 -0.00000 0.00000 90 4YZ -0.00199 0.00405 -0.00000 0.00793 0.00521 91 7 H 1S -0.00872 0.01875 -0.00000 0.02961 0.01821 92 2S -0.01530 0.03134 -0.00000 0.06599 0.04262 93 8 O 1S -0.00031 0.00151 -0.00000 -0.00000 0.00036 94 2S -0.00034 -0.00136 0.00000 0.00000 -0.00166 95 2PX -0.00000 0.00000 0.10914 0.00000 -0.00000 96 2PY -0.00000 0.00000 0.00000 0.00231 0.00000 97 2PZ 0.00186 -0.00619 -0.00000 0.00000 -0.00679 98 3S 0.00812 -0.01543 0.00000 0.00000 -0.00169 99 3PX 0.00000 0.00000 0.09710 0.00000 -0.00000 100 3PY 0.00000 0.00000 0.00000 0.00962 -0.00000 101 3PZ -0.00019 -0.00139 -0.00000 -0.00000 -0.00501 102 4XX -0.00032 0.00030 0.00000 0.00000 -0.00049 103 4YY -0.00049 0.00070 0.00000 -0.00000 -0.00018 104 4ZZ -0.00051 0.00095 0.00000 -0.00000 0.00041 105 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 106 4XZ 0.00000 -0.00000 -0.00118 -0.00000 0.00000 107 4YZ 0.00000 -0.00000 -0.00000 0.00016 -0.00000 108 9 H 1S -0.00872 0.01875 0.00000 -0.02961 0.01821 109 2S -0.01530 0.03134 0.00000 -0.06599 0.04262 110 10 H 1S 0.01259 -0.02601 -0.00000 0.04895 -0.00483 111 2S 0.01900 -0.03406 -0.00000 0.11925 -0.00448 112 11 H 1S -0.05958 0.11056 0.00000 0.00000 -0.25787 113 2S -0.01799 0.03253 0.00000 0.00000 -0.28520 114 12 H 1S 0.01259 -0.02601 0.00000 -0.04895 -0.00483 115 2S 0.01900 -0.03406 0.00000 -0.11925 -0.00448 21 22 23 24 25 21 3S 0.22967 22 3PX 0.00000 0.25014 23 3PY 0.00000 0.00000 0.05673 24 3PZ -0.00756 -0.00000 -0.00000 0.02781 25 4XX -0.01130 -0.00000 -0.00000 0.00123 0.00092 26 4YY -0.00478 -0.00000 -0.00000 0.00194 0.00035 27 4ZZ 0.00453 -0.00000 -0.00000 -0.00317 -0.00014 28 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 29 4XZ 0.00000 0.00274 0.00000 -0.00000 -0.00000 30 4YZ 0.00000 0.00000 0.00457 -0.00000 -0.00000 31 3 C 1S 0.00323 -0.00000 0.01262 0.00014 0.00190 32 2S 0.02477 0.00000 -0.03390 0.01690 -0.00436 33 2PX -0.00000 0.13150 0.00000 -0.00000 0.00000 34 2PY 0.13749 0.00000 -0.07315 0.02812 -0.00580 35 2PZ -0.04359 -0.00000 0.06954 0.01882 0.00254 36 3S -0.01331 0.00000 -0.02186 0.01509 -0.00234 37 3PX -0.00000 0.08461 0.00000 -0.00000 0.00000 38 3PY 0.02649 0.00000 -0.01068 0.00441 -0.00125 39 3PZ -0.00868 -0.00000 0.02845 0.00887 0.00061 40 4XX -0.00224 -0.00000 0.00107 -0.00079 0.00029 41 4YY 0.00366 0.00000 0.00095 0.00027 -0.00024 42 4ZZ -0.00111 0.00000 0.00095 -0.00161 0.00005 43 4XY -0.00000 0.00926 0.00000 -0.00000 0.00000 44 4XZ 0.00000 -0.01122 -0.00000 0.00000 0.00000 45 4YZ -0.01095 -0.00000 0.00436 -0.00005 0.00040 46 4 C 1S -0.00871 0.00000 -0.00903 -0.00972 0.00013 47 2S 0.00059 -0.00000 0.02081 0.00948 -0.00000 48 2PX 0.00000 -0.10202 -0.00000 0.00000 0.00000 49 2PY -0.05952 -0.00000 0.03144 -0.01467 0.00012 50 2PZ 0.03142 0.00000 -0.02899 -0.01535 0.00033 51 3S 0.02403 -0.00000 0.02513 0.00423 -0.00037 52 3PX 0.00000 -0.11532 -0.00000 0.00000 0.00000 53 3PY -0.00131 -0.00000 0.00087 0.00194 -0.00040 54 3PZ 0.00620 0.00000 -0.00203 0.00044 0.00010 55 4XX -0.00045 0.00000 -0.00016 -0.00066 0.00004 56 4YY 0.00092 -0.00000 -0.00200 -0.00065 0.00002 57 4ZZ 0.00034 0.00000 -0.00051 0.00085 -0.00010 58 4XY -0.00000 -0.00235 -0.00000 0.00000 -0.00000 59 4XZ 0.00000 -0.00565 0.00000 0.00000 -0.00000 60 4YZ -0.00718 -0.00000 0.00354 -0.00235 0.00017 61 5 C 1S 0.03911 -0.00000 -0.00000 0.02249 -0.00075 62 2S -0.05530 0.00000 0.00000 -0.03143 0.00092 63 2PX -0.00000 -0.08725 -0.00000 0.00000 -0.00000 64 2PY -0.00000 -0.00000 -0.01718 0.00000 0.00000 65 2PZ 0.03434 0.00000 0.00000 0.00172 -0.00021 66 3S -0.07919 0.00000 0.00000 -0.03703 0.00178 67 3PX -0.00000 -0.04148 -0.00000 0.00000 0.00000 68 3PY -0.00000 -0.00000 -0.00300 -0.00000 0.00000 69 3PZ 0.03786 0.00000 -0.00000 0.00565 -0.00075 70 4XX 0.00208 -0.00000 -0.00000 0.00105 -0.00003 71 4YY 0.00321 -0.00000 -0.00000 0.00081 -0.00002 72 4ZZ -0.00006 -0.00000 -0.00000 0.00107 -0.00003 73 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 74 4XZ -0.00000 0.01228 0.00000 -0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00541 -0.00000 0.00000 76 6 C 1S -0.00871 -0.00000 0.00903 -0.00972 0.00013 77 2S 0.00059 0.00000 -0.02081 0.00948 -0.00000 78 2PX -0.00000 -0.10202 -0.00000 0.00000 -0.00000 79 2PY 0.05952 -0.00000 0.03144 0.01467 -0.00012 80 2PZ 0.03142 0.00000 0.02899 -0.01535 0.00033 81 3S 0.02403 0.00000 -0.02513 0.00423 -0.00037 82 3PX -0.00000 -0.11532 -0.00000 0.00000 -0.00000 83 3PY 0.00131 -0.00000 0.00087 -0.00194 0.00040 84 3PZ 0.00620 0.00000 0.00203 0.00044 0.00010 85 4XX -0.00045 -0.00000 0.00016 -0.00066 0.00004 86 4YY 0.00092 0.00000 0.00200 -0.00065 0.00002 87 4ZZ 0.00034 0.00000 0.00051 0.00085 -0.00010 88 4XY -0.00000 0.00235 0.00000 -0.00000 -0.00000 89 4XZ -0.00000 -0.00565 -0.00000 0.00000 0.00000 90 4YZ 0.00718 -0.00000 0.00354 0.00235 -0.00017 91 7 H 1S 0.05149 -0.00000 0.02684 0.00990 -0.00031 92 2S 0.05940 -0.00000 0.04853 0.01278 -0.00068 93 8 O 1S -0.01070 0.00000 0.00000 -0.00732 0.00017 94 2S 0.01711 -0.00000 -0.00000 0.00998 -0.00015 95 2PX -0.00000 0.13105 0.00000 -0.00000 0.00000 96 2PY -0.00000 0.00000 0.04512 -0.00000 0.00000 97 2PZ 0.01701 -0.00000 -0.00000 0.02218 -0.00044 98 3S 0.01242 -0.00000 -0.00000 0.02329 -0.00022 99 3PX -0.00000 0.11319 0.00000 -0.00000 0.00000 100 3PY -0.00000 0.00000 0.03647 -0.00000 0.00000 101 3PZ 0.01336 -0.00000 -0.00000 0.01196 -0.00024 102 4XX 0.00043 0.00000 0.00000 -0.00012 -0.00000 103 4YY 0.00089 0.00000 0.00000 -0.00021 -0.00001 104 4ZZ -0.00170 0.00000 0.00000 -0.00239 0.00004 105 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 106 4XZ -0.00000 -0.00237 -0.00000 0.00000 -0.00000 107 4YZ 0.00000 -0.00000 -0.00142 0.00000 -0.00000 108 9 H 1S 0.05149 0.00000 -0.02684 0.00990 -0.00031 109 2S 0.05940 0.00000 -0.04853 0.01278 -0.00068 110 10 H 1S -0.05776 -0.00000 0.01648 -0.01236 0.00084 111 2S -0.06252 -0.00000 0.03952 -0.01404 0.00161 112 11 H 1S 0.08908 0.00000 0.00000 -0.06205 -0.00616 113 2S 0.02859 0.00000 0.00000 -0.05631 -0.00289 114 12 H 1S -0.05776 0.00000 -0.01648 -0.01236 0.00084 115 2S -0.06252 0.00000 -0.03952 -0.01404 0.00161 26 27 28 29 30 26 4YY 0.00118 27 4ZZ -0.00092 0.00178 28 4XY 0.00000 0.00000 0.00065 29 4XZ -0.00000 -0.00000 -0.00000 0.00018 30 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00102 31 3 C 1S -0.00415 0.00057 0.00000 -0.00000 0.00502 32 2S 0.00648 -0.00206 -0.00000 0.00000 -0.01008 33 2PX -0.00000 -0.00000 -0.01088 0.00494 0.00000 34 2PY -0.00406 -0.00067 -0.00000 0.00000 -0.01110 35 2PZ -0.00794 0.01200 0.00000 -0.00000 -0.00087 36 3S 0.00716 -0.00435 -0.00000 0.00000 -0.00933 37 3PX 0.00000 -0.00000 -0.00834 0.00320 0.00000 38 3PY -0.00043 -0.00155 -0.00000 0.00000 -0.00202 39 3PZ -0.00259 0.00348 0.00000 -0.00000 0.00133 40 4XX -0.00030 0.00009 0.00000 -0.00000 0.00038 41 4YY 0.00059 -0.00078 -0.00000 0.00000 0.00050 42 4ZZ -0.00050 0.00081 0.00000 -0.00000 -0.00011 43 4XY -0.00000 0.00000 0.00010 0.00014 -0.00000 44 4XZ 0.00000 0.00000 -0.00033 0.00006 -0.00000 45 4YZ 0.00053 -0.00035 -0.00000 -0.00000 0.00046 46 4 C 1S 0.00101 -0.00190 -0.00000 -0.00000 0.00108 47 2S -0.00195 0.00420 0.00000 0.00000 -0.00207 48 2PX -0.00000 -0.00000 -0.01002 0.00377 0.00000 49 2PY -0.00004 0.00112 -0.00000 0.00000 -0.00096 50 2PZ 0.00324 -0.00929 0.00000 -0.00000 0.00629 51 3S -0.00311 0.00444 0.00000 0.00000 -0.00222 52 3PX -0.00000 -0.00000 -0.00732 0.00260 0.00000 53 3PY 0.00055 -0.00117 -0.00000 0.00000 -0.00126 54 3PZ 0.00152 -0.00331 0.00000 -0.00000 0.00157 55 4XX 0.00004 -0.00014 0.00000 -0.00000 0.00015 56 4YY 0.00010 -0.00036 0.00000 -0.00000 0.00025 57 4ZZ 0.00014 0.00005 -0.00000 0.00000 -0.00036 58 4XY 0.00000 0.00000 0.00008 0.00007 0.00000 59 4XZ 0.00000 0.00000 0.00038 -0.00018 -0.00000 60 4YZ 0.00013 0.00007 0.00000 -0.00000 0.00031 61 5 C 1S -0.00022 0.00018 0.00000 0.00000 0.00000 62 2S 0.00077 -0.00101 0.00000 -0.00000 -0.00000 63 2PX 0.00000 -0.00000 -0.00000 0.00120 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 -0.00263 65 2PZ -0.00072 0.00086 0.00000 -0.00000 0.00000 66 3S 0.00137 -0.00040 0.00000 -0.00000 -0.00000 67 3PX -0.00000 -0.00000 -0.00000 0.00025 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 -0.00191 69 3PZ 0.00076 -0.00238 -0.00000 0.00000 0.00000 70 4XX 0.00003 -0.00008 -0.00000 0.00000 0.00000 71 4YY 0.00008 -0.00029 0.00000 0.00000 0.00000 72 4ZZ -0.00023 0.00053 0.00000 0.00000 -0.00000 73 4XY 0.00000 0.00000 0.00056 -0.00000 -0.00000 74 4XZ -0.00000 0.00000 -0.00000 -0.00032 -0.00000 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00002 76 6 C 1S 0.00101 -0.00190 -0.00000 0.00000 -0.00108 77 2S -0.00195 0.00420 0.00000 -0.00000 0.00207 78 2PX 0.00000 -0.00000 0.01002 0.00377 0.00000 79 2PY 0.00004 -0.00112 0.00000 0.00000 -0.00096 80 2PZ 0.00324 -0.00929 -0.00000 0.00000 -0.00629 81 3S -0.00311 0.00444 0.00000 -0.00000 0.00222 82 3PX 0.00000 -0.00000 0.00732 0.00260 -0.00000 83 3PY -0.00055 0.00117 0.00000 0.00000 -0.00126 84 3PZ 0.00152 -0.00331 -0.00000 0.00000 -0.00157 85 4XX 0.00004 -0.00014 0.00000 0.00000 -0.00015 86 4YY 0.00010 -0.00036 0.00000 0.00000 -0.00025 87 4ZZ 0.00014 0.00005 0.00000 0.00000 0.00036 88 4XY 0.00000 0.00000 0.00008 -0.00007 -0.00000 89 4XZ 0.00000 0.00000 -0.00038 -0.00018 -0.00000 90 4YZ -0.00013 -0.00007 -0.00000 -0.00000 0.00031 91 7 H 1S 0.00026 -0.00236 -0.00000 0.00000 -0.00088 92 2S 0.00113 -0.00427 0.00000 0.00000 0.00009 93 8 O 1S -0.00000 -0.00038 0.00000 -0.00000 0.00000 94 2S -0.00008 0.00081 -0.00000 0.00000 -0.00000 95 2PX -0.00000 0.00000 0.00000 -0.00262 -0.00000 96 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00170 97 2PZ 0.00096 -0.00160 -0.00000 0.00000 -0.00000 98 3S -0.00103 0.00294 0.00000 -0.00000 -0.00000 99 3PX -0.00000 0.00000 0.00000 -0.00220 -0.00000 100 3PY -0.00000 -0.00000 -0.00000 -0.00000 0.00178 101 3PZ 0.00099 -0.00169 -0.00000 0.00000 -0.00000 102 4XX 0.00002 -0.00006 -0.00000 -0.00000 0.00000 103 4YY 0.00006 -0.00014 0.00000 0.00000 0.00000 104 4ZZ 0.00000 -0.00005 0.00000 -0.00000 0.00000 105 4XY 0.00000 0.00000 0.00005 -0.00000 -0.00000 106 4XZ -0.00000 -0.00000 -0.00000 0.00008 0.00000 107 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00001 108 9 H 1S 0.00026 -0.00236 -0.00000 -0.00000 0.00088 109 2S 0.00113 -0.00427 0.00000 0.00000 -0.00009 110 10 H 1S 0.00796 -0.00529 -0.00000 -0.00000 0.00377 111 2S 0.00705 -0.00582 -0.00000 -0.00000 0.00796 112 11 H 1S -0.01050 0.01618 -0.00000 0.00000 0.00000 113 2S -0.01150 0.01829 0.00000 0.00000 0.00000 114 12 H 1S 0.00796 -0.00529 -0.00000 0.00000 -0.00377 115 2S 0.00705 -0.00582 -0.00000 0.00000 -0.00796 31 32 33 34 35 31 3 C 1S 2.05288 32 2S -0.06317 0.32654 33 2PX 0.00000 -0.00000 0.33051 34 2PY -0.00316 0.01204 -0.00000 0.40673 35 2PZ -0.00374 0.00770 -0.00000 -0.00776 0.42121 36 3S -0.17429 0.26902 -0.00000 0.01866 0.04084 37 3PX -0.00000 0.00000 0.23578 0.00000 -0.00000 38 3PY 0.00118 -0.01730 0.00000 0.10130 -0.01467 39 3PZ -0.00175 -0.00662 -0.00000 -0.01509 0.14593 40 4XX -0.01091 -0.01648 -0.00000 0.00063 -0.00008 41 4YY -0.01905 0.00020 0.00000 -0.00606 -0.01669 42 4ZZ -0.01745 -0.00227 -0.00000 -0.00138 0.01223 43 4XY 0.00000 -0.00000 0.00407 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00376 0.00000 0.00000 45 4YZ -0.00189 0.00308 0.00000 -0.01894 -0.00121 46 4 C 1S 0.01752 -0.03622 0.00000 -0.00128 -0.08004 47 2S -0.03523 0.06340 -0.00000 -0.00177 0.16328 48 2PX -0.00000 0.00000 0.22362 0.00000 -0.00000 49 2PY -0.00139 -0.00045 0.00000 0.02002 0.00344 50 2PZ 0.08244 -0.16565 -0.00000 0.00462 -0.31068 51 3S 0.01289 0.00917 -0.00000 0.03693 0.08462 52 3PX -0.00000 0.00000 0.14936 0.00000 0.00000 53 3PY 0.00645 -0.00193 0.00000 0.03939 -0.03867 54 3PZ 0.00815 -0.03066 -0.00000 0.00905 -0.06735 55 4XX 0.00198 -0.00460 0.00000 -0.00083 -0.00643 56 4YY 0.00317 -0.00732 -0.00000 0.00013 -0.01157 57 4ZZ -0.00646 0.01143 0.00000 0.00057 0.00518 58 4XY -0.00000 0.00000 -0.00052 -0.00000 0.00000 59 4XZ -0.00000 0.00000 -0.01210 -0.00000 0.00000 60 4YZ -0.00003 -0.00047 0.00000 -0.01243 -0.00086 61 5 C 1S -0.00343 0.00917 -0.00000 0.00476 0.01363 62 2S 0.00954 -0.02119 0.00000 -0.01049 -0.03827 63 2PX 0.00000 -0.00000 -0.00351 -0.00000 -0.00000 64 2PY -0.01048 0.02619 -0.00000 0.01382 0.03059 65 2PZ -0.01077 0.02560 -0.00000 0.00951 0.03794 66 3S -0.00246 -0.01280 0.00000 -0.05242 -0.03372 67 3PX 0.00000 -0.00000 -0.01004 -0.00000 -0.00000 68 3PY -0.00165 0.00706 -0.00000 0.03538 0.00523 69 3PZ 0.01220 -0.01414 -0.00000 0.01108 -0.04227 70 4XX 0.00027 -0.00022 0.00000 0.00006 -0.00109 71 4YY 0.00111 -0.00213 -0.00000 0.00015 -0.00410 72 4ZZ -0.00167 0.00358 0.00000 0.00023 0.00885 73 4XY -0.00000 0.00000 -0.00928 -0.00000 0.00000 74 4XZ -0.00000 -0.00000 -0.00450 -0.00000 0.00000 75 4YZ 0.00006 0.00005 0.00000 0.00076 0.00274 76 6 C 1S -0.00251 0.00406 -0.00000 0.00736 -0.00001 77 2S 0.00404 -0.00852 0.00000 -0.01502 -0.00217 78 2PX 0.00000 -0.00000 -0.10939 -0.00000 0.00000 79 2PY -0.00458 0.01102 -0.00000 0.01072 0.01644 80 2PZ -0.00701 0.01459 0.00000 0.02391 -0.01076 81 3S 0.01874 -0.02503 0.00000 -0.05137 0.01077 82 3PX 0.00000 0.00000 -0.09399 -0.00000 0.00000 83 3PY -0.01030 0.01480 -0.00000 0.00814 0.00904 84 3PZ -0.00922 0.01443 0.00000 0.01622 -0.00674 85 4XX -0.00034 0.00037 0.00000 0.00026 -0.00036 86 4YY -0.00011 0.00007 -0.00000 0.00126 -0.00137 87 4ZZ 0.00019 -0.00034 0.00000 -0.00109 0.00104 88 4XY -0.00000 0.00000 -0.00202 -0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00064 0.00000 -0.00000 90 4YZ 0.00016 -0.00060 0.00000 -0.00091 0.00170 91 7 H 1S -0.00143 0.00345 -0.00000 0.00380 0.00490 92 2S 0.00316 -0.00505 -0.00000 0.00114 -0.00262 93 8 O 1S 0.00110 -0.00308 0.00000 -0.00083 -0.00587 94 2S -0.00188 0.00555 -0.00000 0.00091 0.01030 95 2PX -0.00000 0.00000 -0.03432 -0.00000 0.00000 96 2PY 0.01242 -0.01993 -0.00000 0.00397 -0.03420 97 2PZ 0.00857 -0.01863 0.00000 -0.00207 -0.03581 98 3S -0.00948 0.01855 -0.00000 0.00761 0.05230 99 3PX -0.00000 0.00000 -0.02646 -0.00000 0.00000 100 3PY 0.01026 -0.01798 -0.00000 -0.00401 -0.02776 101 3PZ 0.00731 -0.01573 0.00000 -0.00457 -0.03596 102 4XX 0.00025 -0.00055 0.00000 -0.00045 -0.00138 103 4YY 0.00053 -0.00107 0.00000 -0.00040 -0.00271 104 4ZZ 0.00019 -0.00015 -0.00000 -0.00009 -0.00090 105 4XY -0.00000 0.00000 -0.00082 -0.00000 0.00000 106 4XZ -0.00000 0.00000 0.00172 0.00000 0.00000 107 4YZ -0.00004 -0.00004 0.00000 -0.00006 -0.00006 108 9 H 1S 0.01338 -0.02668 -0.00000 0.01881 -0.04530 109 2S 0.01754 -0.03101 -0.00000 0.05060 -0.09466 110 10 H 1S -0.05719 0.10766 0.00000 -0.22986 -0.12985 111 2S -0.01341 0.02542 0.00000 -0.25229 -0.13968 112 11 H 1S 0.01262 -0.02662 0.00000 -0.02803 0.04068 113 2S 0.01909 -0.03494 0.00000 -0.06113 0.09991 114 12 H 1S -0.00914 0.02081 -0.00000 0.03004 -0.01435 115 2S -0.01883 0.04039 -0.00000 0.07621 -0.02590 36 37 38 39 40 36 3S 0.30310 37 3PX 0.00000 0.16983 38 3PY -0.00732 0.00000 0.03231 39 3PZ 0.03684 -0.00000 -0.00913 0.07439 40 4XX -0.01237 -0.00000 0.00112 0.00024 0.00096 41 4YY 0.00053 0.00000 -0.00058 -0.00418 0.00002 42 4ZZ -0.00212 -0.00000 -0.00086 0.00298 0.00023 43 4XY -0.00000 0.00241 0.00000 0.00000 -0.00000 44 4XZ 0.00000 0.00305 0.00000 -0.00000 0.00000 45 4YZ 0.00395 0.00000 -0.00367 0.00002 -0.00022 46 4 C 1S 0.01309 -0.00000 0.00763 -0.00432 0.00177 47 2S 0.00579 0.00000 -0.00539 0.02452 -0.00405 48 2PX 0.00000 0.16289 0.00000 -0.00000 0.00000 49 2PY 0.03906 0.00000 0.03343 -0.00486 -0.00067 50 2PZ -0.19399 -0.00000 0.02392 -0.11622 0.00705 51 3S -0.11121 -0.00000 0.01494 -0.04978 -0.00123 52 3PX 0.00000 0.11084 0.00000 -0.00000 0.00000 53 3PY -0.00818 0.00000 0.01782 -0.02408 -0.00017 54 3PZ -0.00534 -0.00000 0.01032 -0.00905 0.00121 55 4XX -0.00163 0.00000 0.00019 -0.00095 0.00028 56 4YY -0.01013 -0.00000 0.00051 -0.00488 0.00031 57 4ZZ 0.01300 0.00000 -0.00082 0.00302 -0.00050 58 4XY 0.00000 -0.00071 -0.00000 0.00000 0.00000 59 4XZ -0.00000 -0.00880 -0.00000 0.00000 0.00000 60 4YZ 0.00398 -0.00000 -0.00163 0.00127 -0.00003 61 5 C 1S -0.02491 0.00000 -0.01585 -0.00185 -0.00005 62 2S 0.01641 -0.00000 0.01968 -0.00931 0.00045 63 2PX -0.00000 -0.01284 -0.00000 0.00000 0.00000 64 2PY 0.00230 -0.00000 -0.00906 -0.00241 -0.00012 65 2PZ 0.09119 0.00000 -0.00384 0.04933 0.00021 66 3S 0.02809 -0.00000 0.00782 -0.00801 0.00038 67 3PX 0.00000 -0.01305 -0.00000 0.00000 0.00000 68 3PY -0.00643 -0.00000 0.01141 -0.01507 0.00009 69 3PZ -0.03503 0.00000 -0.00069 -0.02049 0.00061 70 4XX -0.00250 0.00000 -0.00060 -0.00100 0.00002 71 4YY -0.00710 -0.00000 -0.00030 -0.00343 0.00005 72 4ZZ 0.00448 0.00000 -0.00130 0.00398 -0.00012 73 4XY 0.00000 -0.00711 -0.00000 0.00000 -0.00000 74 4XZ 0.00000 -0.00361 -0.00000 0.00000 -0.00000 75 4YZ -0.00732 -0.00000 0.00279 -0.00579 -0.00001 76 6 C 1S 0.02046 -0.00000 0.01310 -0.00009 -0.00035 77 2S -0.02672 0.00000 -0.01988 0.00349 0.00036 78 2PX -0.00000 -0.09242 -0.00000 0.00000 0.00000 79 2PY 0.02488 -0.00000 -0.00011 0.00654 0.00015 80 2PZ 0.04834 0.00000 0.01535 -0.00461 -0.00029 81 3S -0.02395 0.00000 -0.04378 0.03607 0.00064 82 3PX -0.00000 -0.07574 -0.00000 0.00000 0.00000 83 3PY 0.03115 -0.00000 0.00301 0.00465 -0.00018 84 3PZ 0.01434 0.00000 0.00684 -0.00708 -0.00030 85 4XX 0.00137 0.00000 0.00052 -0.00009 0.00000 86 4YY 0.00101 -0.00000 0.00121 -0.00115 -0.00002 87 4ZZ -0.00003 -0.00000 -0.00025 0.00093 0.00001 88 4XY 0.00000 -0.00123 -0.00000 0.00000 -0.00000 89 4XZ 0.00000 0.00097 0.00000 -0.00000 0.00000 90 4YZ -0.00081 0.00000 -0.00074 0.00209 -0.00003 91 7 H 1S 0.01457 0.00000 -0.00251 0.00592 0.00006 92 2S -0.00686 -0.00000 0.00567 -0.00740 0.00012 93 8 O 1S 0.00748 -0.00000 0.00816 0.00025 0.00001 94 2S -0.00483 0.00000 -0.01364 0.00236 0.00009 95 2PX 0.00000 -0.03799 -0.00000 0.00000 0.00000 96 2PY -0.15957 -0.00000 0.02886 -0.11658 0.00160 97 2PZ -0.11592 0.00000 -0.01332 -0.05317 -0.00005 98 3S -0.01391 0.00000 -0.02011 0.00940 -0.00066 99 3PX 0.00000 -0.02809 -0.00000 0.00000 0.00000 100 3PY -0.12286 -0.00000 0.02067 -0.08728 0.00123 101 3PZ -0.07593 0.00000 -0.00879 -0.03804 0.00020 102 4XX -0.00118 0.00000 -0.00004 -0.00076 0.00002 103 4YY -0.00186 -0.00000 0.00009 -0.00130 0.00004 104 4ZZ 0.00688 -0.00000 0.00155 0.00233 0.00005 105 4XY 0.00000 -0.00063 -0.00000 0.00000 -0.00000 106 4XZ -0.00000 0.00200 0.00000 -0.00000 0.00000 107 4YZ 0.00568 0.00000 -0.00071 0.00410 -0.00005 108 9 H 1S -0.08584 0.00000 -0.00659 -0.03087 0.00108 109 2S -0.07787 0.00000 -0.00283 -0.03694 0.00151 110 10 H 1S 0.07796 0.00000 -0.05679 -0.03967 -0.00619 111 2S 0.00554 0.00000 -0.05270 -0.04049 -0.00261 112 11 H 1S -0.05655 0.00000 -0.01653 0.00404 0.00086 113 2S -0.06151 0.00000 -0.02841 0.02140 0.00158 114 12 H 1S 0.04682 -0.00000 0.01510 -0.02168 -0.00019 115 2S 0.06681 -0.00000 0.02415 -0.02888 -0.00070 41 42 43 44 45 41 4YY 0.00137 42 4ZZ -0.00058 0.00092 43 4XY -0.00000 0.00000 0.00037 44 4XZ -0.00000 -0.00000 -0.00042 0.00090 45 4YZ 0.00046 -0.00014 -0.00000 -0.00000 0.00158 46 4 C 1S 0.00320 -0.00626 0.00000 -0.00000 0.00017 47 2S -0.00746 0.01059 0.00000 0.00000 0.00007 48 2PX -0.00000 -0.00000 -0.00406 0.01583 0.00000 49 2PY -0.00055 0.00073 -0.00000 0.00000 0.01329 50 2PZ 0.01167 -0.00513 0.00000 -0.00000 -0.00036 51 3S -0.00699 0.01005 0.00000 0.00000 0.00073 52 3PX -0.00000 -0.00000 -0.00442 0.01365 0.00000 53 3PY 0.00069 -0.00089 -0.00000 0.00000 0.00354 54 3PZ 0.00322 -0.00153 0.00000 -0.00000 0.00166 55 4XX 0.00030 -0.00043 0.00000 -0.00000 0.00005 56 4YY 0.00043 -0.00013 -0.00000 0.00000 -0.00027 57 4ZZ -0.00012 -0.00003 -0.00000 0.00000 0.00007 58 4XY 0.00000 -0.00000 -0.00005 0.00021 0.00000 59 4XZ -0.00000 0.00000 -0.00017 -0.00005 0.00000 60 4YZ 0.00024 -0.00001 -0.00000 -0.00000 0.00123 61 5 C 1S -0.00038 -0.00072 0.00000 0.00000 -0.00197 62 2S 0.00129 0.00123 -0.00000 0.00000 0.00417 63 2PX -0.00000 -0.00000 -0.00249 0.00796 0.00000 64 2PY -0.00112 -0.00304 -0.00000 0.00000 -0.00835 65 2PZ -0.00058 -0.00207 0.00000 0.00000 -0.00517 66 3S 0.00072 0.00137 -0.00000 -0.00000 0.00525 67 3PX -0.00000 -0.00000 -0.00124 0.00359 0.00000 68 3PY -0.00150 0.00014 0.00000 0.00000 -0.00138 69 3PZ 0.00183 -0.00137 0.00000 0.00000 -0.00190 70 4XX 0.00005 -0.00011 -0.00000 0.00000 -0.00012 71 4YY 0.00013 0.00009 0.00000 -0.00000 -0.00017 72 4ZZ -0.00036 0.00010 0.00000 0.00000 -0.00005 73 4XY 0.00000 -0.00000 0.00008 -0.00028 -0.00000 74 4XZ 0.00000 0.00000 0.00035 -0.00102 0.00000 75 4YZ -0.00014 0.00033 0.00000 0.00000 0.00064 76 6 C 1S 0.00016 -0.00011 -0.00000 -0.00000 0.00047 77 2S -0.00052 0.00026 0.00000 0.00000 -0.00121 78 2PX -0.00000 -0.00000 -0.00101 0.00579 0.00000 79 2PY -0.00101 0.00086 -0.00000 0.00000 0.00180 80 2PZ 0.00158 -0.00196 0.00000 -0.00000 -0.00244 81 3S -0.00014 0.00053 0.00000 0.00000 -0.00396 82 3PX -0.00000 -0.00000 -0.00219 0.00632 0.00000 83 3PY -0.00160 0.00102 -0.00000 0.00000 0.00085 84 3PZ 0.00105 -0.00181 0.00000 0.00000 -0.00252 85 4XX -0.00001 -0.00000 -0.00000 0.00000 -0.00002 86 4YY 0.00006 0.00003 0.00000 -0.00000 0.00026 87 4ZZ 0.00011 -0.00010 0.00000 -0.00000 -0.00003 88 4XY 0.00000 0.00000 0.00007 -0.00029 -0.00000 89 4XZ -0.00000 -0.00000 -0.00029 0.00033 0.00000 90 4YZ 0.00028 -0.00010 0.00000 0.00000 0.00019 91 7 H 1S 0.00062 -0.00026 -0.00000 -0.00000 0.00080 92 2S 0.00211 -0.00062 -0.00000 -0.00000 0.00348 93 8 O 1S 0.00031 0.00030 -0.00000 0.00000 -0.00003 94 2S -0.00053 -0.00049 0.00000 0.00000 -0.00017 95 2PX 0.00000 0.00000 0.00415 -0.00881 -0.00000 96 2PY 0.00103 -0.00027 0.00000 -0.00000 0.00332 97 2PZ 0.00069 0.00042 -0.00000 0.00000 0.00201 98 3S -0.00237 0.00046 0.00000 0.00000 0.00066 99 3PX 0.00000 0.00000 0.00355 -0.00788 -0.00000 100 3PY 0.00109 -0.00007 0.00000 -0.00000 0.00314 101 3PZ 0.00097 -0.00003 -0.00000 0.00000 0.00118 102 4XX 0.00005 -0.00002 -0.00000 0.00000 -0.00002 103 4YY 0.00010 -0.00004 -0.00000 -0.00000 -0.00006 104 4ZZ 0.00008 -0.00006 0.00000 -0.00000 -0.00007 105 4XY 0.00000 0.00000 0.00001 -0.00002 -0.00000 106 4XZ -0.00000 -0.00000 -0.00008 0.00012 0.00000 107 4YZ -0.00001 0.00007 -0.00000 0.00000 0.00008 108 9 H 1S 0.00098 0.00165 0.00000 0.00000 -0.00914 109 2S 0.00265 -0.00153 -0.00000 0.00000 -0.01149 110 10 H 1S 0.01030 -0.00427 -0.00000 -0.00000 0.01412 111 2S 0.01185 -0.00462 -0.00000 -0.00000 0.01599 112 11 H 1S -0.00492 0.00753 0.00000 0.00000 -0.00445 113 2S -0.00848 0.00960 0.00000 0.00000 -0.00238 114 12 H 1S -0.00277 0.00035 0.00000 0.00000 -0.00136 115 2S -0.00427 0.00025 0.00000 0.00000 -0.00380 46 47 48 49 50 46 4 C 1S 2.05326 47 2S -0.06172 0.31990 48 2PX 0.00000 -0.00000 0.36126 49 2PY -0.00490 0.01146 0.00000 0.40244 50 2PZ -0.00393 0.00254 -0.00000 0.00672 0.41164 51 3S -0.19583 0.30928 -0.00000 0.09491 0.10243 52 3PX 0.00000 0.00000 0.28666 0.00000 -0.00000 53 3PY -0.00601 -0.00338 0.00000 0.14321 0.03628 54 3PZ -0.00020 0.00805 -0.00000 0.05145 0.09986 55 4XX -0.01136 -0.01561 -0.00000 0.00047 -0.00021 56 4YY -0.01940 0.00032 0.00000 -0.00618 0.01610 57 4ZZ -0.01775 -0.00160 0.00000 -0.00054 -0.01197 58 4XY 0.00000 -0.00000 0.00381 0.00000 -0.00000 59 4XZ 0.00000 0.00000 -0.00628 -0.00000 0.00000 60 4YZ 0.00170 -0.00295 -0.00000 0.01852 -0.00050 61 5 C 1S 0.01551 -0.03258 0.00000 -0.06209 -0.03910 62 2S -0.03143 0.05715 -0.00000 0.12941 0.08751 63 2PX -0.00000 0.00000 0.15220 0.00000 0.00000 64 2PY 0.06729 -0.13534 0.00000 -0.22236 -0.15087 65 2PZ 0.03750 -0.06685 0.00000 -0.13865 -0.07366 66 3S 0.00096 0.02713 -0.00000 0.10417 0.05482 67 3PX 0.00000 0.00000 0.06868 0.00000 -0.00000 68 3PY -0.00462 0.00018 0.00000 0.00644 -0.01246 69 3PZ -0.00074 -0.01374 0.00000 -0.04106 0.04049 70 4XX 0.00145 -0.00372 0.00000 -0.00434 -0.00153 71 4YY -0.00425 0.00630 0.00000 -0.00456 0.00871 72 4ZZ 0.00071 -0.00223 0.00000 -0.00159 -0.01194 73 4XY 0.00000 -0.00000 -0.00855 -0.00000 -0.00000 74 4XZ 0.00000 -0.00000 -0.01690 -0.00000 0.00000 75 4YZ -0.00798 0.01554 0.00000 0.01726 0.00743 76 6 C 1S -0.00607 0.01371 -0.00000 0.02038 0.00952 77 2S 0.01371 -0.03006 0.00000 -0.04677 -0.01960 78 2PX 0.00000 -0.00000 0.05452 0.00000 -0.00000 79 2PY -0.02038 0.04677 0.00000 0.05786 0.02619 80 2PZ 0.00952 -0.01960 -0.00000 -0.02619 -0.01185 81 3S 0.02603 -0.06681 0.00000 -0.13871 -0.04978 82 3PX 0.00000 -0.00000 0.06250 0.00000 -0.00000 83 3PY -0.00540 0.01882 0.00000 0.03765 0.00108 84 3PZ 0.01358 -0.02290 0.00000 -0.06454 -0.01764 85 4XX -0.00005 0.00027 0.00000 -0.00006 0.00052 86 4YY -0.00172 0.00369 -0.00000 0.00954 0.00380 87 4ZZ 0.00068 -0.00113 0.00000 -0.00382 -0.00094 88 4XY 0.00000 -0.00000 -0.00615 -0.00000 0.00000 89 4XZ 0.00000 -0.00000 0.00546 0.00000 -0.00000 90 4YZ -0.00069 0.00152 0.00000 0.00247 0.00105 91 7 H 1S -0.00677 0.01521 -0.00000 0.02624 0.01227 92 2S -0.02056 0.04209 -0.00000 0.08591 0.04485 93 8 O 1S -0.00252 0.00586 -0.00000 0.00241 0.01071 94 2S 0.00671 -0.01459 0.00000 -0.01000 -0.02177 95 2PX 0.00000 -0.00000 -0.11656 -0.00000 -0.00000 96 2PY -0.03336 0.06390 -0.00000 0.06158 0.07400 97 2PZ -0.01457 0.02304 0.00000 0.03904 0.03980 98 3S 0.00333 -0.00486 -0.00000 0.01180 -0.06906 99 3PX 0.00000 -0.00000 -0.11034 -0.00000 0.00000 100 3PY -0.02840 0.05597 -0.00000 0.05491 0.06556 101 3PZ -0.00810 0.01214 0.00000 0.01941 0.03950 102 4XX 0.00007 -0.00055 0.00000 -0.00107 0.00117 103 4YY 0.00005 -0.00020 0.00000 -0.00180 0.00301 104 4ZZ 0.00051 -0.00081 0.00000 -0.00046 0.00183 105 4XY 0.00000 -0.00000 -0.00076 -0.00000 -0.00000 106 4XZ 0.00000 -0.00000 0.00047 -0.00000 -0.00000 107 4YZ -0.00019 0.00048 -0.00000 0.00369 0.00129 108 9 H 1S -0.05869 0.11000 0.00000 -0.22751 0.12959 109 2S -0.01148 0.02222 0.00000 -0.25854 0.12174 110 10 H 1S 0.01249 -0.02633 -0.00000 0.02001 0.04253 111 2S 0.01863 -0.03429 -0.00000 0.05685 0.10063 112 11 H 1S -0.00828 0.01835 -0.00000 0.00223 -0.03273 113 2S -0.01671 0.03465 0.00000 0.00975 -0.07722 114 12 H 1S 0.00057 -0.00097 0.00000 0.00021 -0.00600 115 2S 0.00522 -0.00978 0.00000 -0.00705 -0.01597 51 52 53 54 55 51 3S 0.48602 52 3PX -0.00000 0.23454 53 3PY 0.06524 0.00000 0.07409 54 3PZ 0.00935 -0.00000 0.01878 0.05496 55 4XX -0.01287 -0.00000 0.00041 -0.00023 0.00090 56 4YY 0.00251 0.00000 -0.00082 0.00129 0.00004 57 4ZZ -0.00568 0.00000 -0.00170 -0.00087 0.00019 58 4XY -0.00000 0.00298 0.00000 -0.00000 0.00000 59 4XZ 0.00000 -0.00423 -0.00000 0.00000 -0.00000 60 4YZ -0.00351 -0.00000 0.00426 0.00325 0.00021 61 5 C 1S 0.02633 -0.00000 0.01330 -0.02424 0.00121 62 2S -0.00669 -0.00000 0.00176 0.03838 -0.00337 63 2PX 0.00000 0.11241 0.00000 0.00000 -0.00000 64 2PY -0.19340 0.00000 -0.08875 -0.11720 0.00497 65 2PZ -0.14617 0.00000 -0.09852 0.02667 0.00428 66 3S -0.02980 0.00000 -0.00912 0.02693 -0.00159 67 3PX -0.00000 0.04773 0.00000 -0.00000 -0.00000 68 3PY 0.03600 0.00000 0.00565 -0.01366 0.00026 69 3PZ 0.02633 -0.00000 0.01235 -0.00174 0.00071 70 4XX 0.00113 0.00000 0.00138 -0.00196 0.00021 71 4YY 0.01161 -0.00000 0.00204 -0.00040 -0.00032 72 4ZZ -0.00468 0.00000 -0.00155 -0.00167 0.00015 73 4XY -0.00000 -0.00625 -0.00000 0.00000 0.00000 74 4XZ -0.00000 -0.01627 -0.00000 0.00000 0.00000 75 4YZ 0.03632 -0.00000 0.00718 0.00202 -0.00047 76 6 C 1S 0.02603 -0.00000 0.00540 0.01358 -0.00005 77 2S -0.06681 0.00000 -0.01882 -0.02290 0.00027 78 2PX -0.00000 0.06250 0.00000 -0.00000 -0.00000 79 2PY 0.13871 0.00000 0.03765 0.06454 0.00006 80 2PZ -0.04978 -0.00000 -0.00108 -0.01764 0.00052 81 3S -0.18404 0.00000 -0.03735 -0.04173 0.00099 82 3PX -0.00000 0.07074 0.00000 -0.00000 -0.00000 83 3PY 0.03735 0.00000 0.00316 0.02991 0.00002 84 3PZ -0.04173 0.00000 -0.02991 -0.02220 0.00073 85 4XX 0.00099 0.00000 -0.00002 0.00073 0.00003 86 4YY 0.00637 -0.00000 0.00452 0.00198 -0.00016 87 4ZZ -0.00218 0.00000 -0.00283 0.00042 0.00008 88 4XY -0.00000 -0.00468 -0.00000 -0.00000 0.00000 89 4XZ -0.00000 0.00434 0.00000 -0.00000 -0.00000 90 4YZ 0.00468 0.00000 0.00273 0.00297 -0.00001 91 7 H 1S 0.04729 -0.00000 0.02362 0.02787 0.00000 92 2S 0.12851 -0.00000 0.05636 0.03935 -0.00067 93 8 O 1S -0.00662 0.00000 -0.01362 0.00532 -0.00012 94 2S -0.00250 -0.00000 0.01764 -0.00359 0.00068 95 2PX -0.00000 -0.13872 -0.00000 0.00000 -0.00000 96 2PY 0.34073 -0.00000 0.03534 -0.04773 -0.00060 97 2PZ 0.15795 0.00000 0.10667 -0.04757 -0.00182 98 3S 0.02676 -0.00000 0.04300 -0.02468 0.00003 99 3PX -0.00000 -0.12253 -0.00000 0.00000 -0.00000 100 3PY 0.26614 -0.00000 0.02962 -0.02994 -0.00076 101 3PZ 0.09833 0.00000 0.06645 -0.02600 -0.00102 102 4XX 0.00091 0.00000 0.00023 -0.00031 0.00003 103 4YY 0.00159 -0.00000 0.00015 0.00002 0.00001 104 4ZZ -0.01010 0.00000 -0.00682 0.00425 0.00007 105 4XY 0.00000 -0.00055 -0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00232 0.00000 -0.00000 0.00000 107 4YZ -0.00784 0.00000 0.00115 0.00476 -0.00007 108 9 H 1S 0.09756 0.00000 -0.06784 -0.00005 -0.00594 109 2S -0.01093 0.00000 -0.06720 -0.01203 -0.00259 110 10 H 1S -0.03730 -0.00000 0.00121 0.01238 0.00084 111 2S -0.01887 -0.00000 0.01523 0.02885 0.00174 112 11 H 1S 0.04207 0.00000 -0.00918 -0.02541 -0.00022 113 2S 0.05139 0.00000 -0.01300 -0.03750 -0.00073 114 12 H 1S 0.00051 0.00000 0.00122 -0.00563 0.00009 115 2S -0.01778 -0.00000 0.00403 -0.01476 0.00004 56 57 58 59 60 56 4YY 0.00127 57 4ZZ -0.00049 0.00089 58 4XY -0.00000 0.00000 0.00020 59 4XZ 0.00000 -0.00000 0.00013 0.00053 60 4YZ -0.00038 0.00012 0.00000 -0.00000 0.00149 61 5 C 1S -0.00401 -0.00002 0.00000 0.00000 -0.00522 62 2S 0.00694 -0.00163 -0.00000 -0.00000 0.01002 63 2PX 0.00000 -0.00000 0.00722 0.00496 0.00000 64 2PY 0.00384 0.00073 0.00000 0.00000 -0.01061 65 2PZ -0.00814 0.00994 0.00000 -0.00000 -0.00087 66 3S 0.00387 -0.00094 -0.00000 -0.00000 0.00968 67 3PX 0.00000 -0.00000 0.00394 0.00324 0.00000 68 3PY -0.00044 -0.00007 0.00000 0.00000 -0.00139 69 3PZ 0.00160 -0.00202 -0.00000 0.00000 -0.00384 70 4XX -0.00018 -0.00012 0.00000 -0.00000 -0.00047 71 4YY 0.00056 -0.00058 -0.00000 0.00000 -0.00062 72 4ZZ -0.00061 0.00058 0.00000 -0.00000 0.00008 73 4XY -0.00000 0.00000 0.00007 0.00033 0.00000 74 4XZ 0.00000 0.00000 -0.00009 0.00034 0.00000 75 4YZ -0.00039 -0.00025 -0.00000 0.00000 0.00040 76 6 C 1S -0.00172 0.00068 0.00000 -0.00000 0.00069 77 2S 0.00369 -0.00113 -0.00000 0.00000 -0.00152 78 2PX 0.00000 -0.00000 0.00615 0.00546 0.00000 79 2PY -0.00954 0.00382 0.00000 0.00000 0.00247 80 2PZ 0.00380 -0.00094 -0.00000 -0.00000 -0.00105 81 3S 0.00637 -0.00218 -0.00000 0.00000 -0.00468 82 3PX 0.00000 -0.00000 0.00468 0.00434 0.00000 83 3PY -0.00452 0.00283 0.00000 0.00000 0.00273 84 3PZ 0.00198 0.00042 -0.00000 0.00000 -0.00297 85 4XX -0.00016 0.00008 0.00000 0.00000 0.00001 86 4YY 0.00011 -0.00016 -0.00000 -0.00000 0.00039 87 4ZZ -0.00016 0.00017 0.00000 -0.00000 -0.00007 88 4XY 0.00000 0.00000 -0.00018 -0.00004 -0.00000 89 4XZ 0.00000 -0.00000 0.00004 0.00008 0.00000 90 4YZ -0.00039 0.00007 0.00000 0.00000 0.00006 91 7 H 1S -0.00274 0.00101 0.00000 -0.00000 0.00130 92 2S -0.00347 -0.00031 0.00000 -0.00000 0.00289 93 8 O 1S -0.00012 -0.00120 -0.00000 0.00000 -0.00044 94 2S 0.00005 0.00235 0.00000 -0.00000 0.00077 95 2PX 0.00000 0.00000 0.00344 0.00655 0.00000 96 2PY 0.00067 -0.00535 0.00000 0.00000 -0.00242 97 2PZ 0.00511 -0.00892 -0.00000 0.00000 -0.00605 98 3S -0.00115 0.00222 0.00000 -0.00000 -0.00004 99 3PX -0.00000 0.00000 0.00176 0.00449 0.00000 100 3PY 0.00046 -0.00418 0.00000 0.00000 -0.00124 101 3PZ 0.00389 -0.00575 -0.00000 0.00000 -0.00367 102 4XX 0.00002 -0.00011 0.00000 0.00000 -0.00012 103 4YY 0.00010 -0.00018 -0.00000 0.00000 -0.00018 104 4ZZ -0.00009 0.00044 0.00000 -0.00000 0.00054 105 4XY -0.00000 0.00000 0.00001 0.00003 -0.00000 106 4XZ -0.00000 0.00000 -0.00032 -0.00040 -0.00000 107 4YZ -0.00012 0.00017 -0.00000 -0.00000 0.00036 108 9 H 1S 0.00995 -0.00421 -0.00000 0.00000 -0.01332 109 2S 0.01141 -0.00446 -0.00000 0.00000 -0.01525 110 10 H 1S 0.00061 0.00207 0.00000 0.00000 0.00879 111 2S 0.00233 -0.00129 0.00000 -0.00000 0.01099 112 11 H 1S -0.00115 -0.00101 0.00000 -0.00000 0.00152 113 2S -0.00288 -0.00058 0.00000 -0.00000 0.00253 114 12 H 1S 0.00062 0.00017 0.00000 0.00000 -0.00084 115 2S 0.00153 0.00041 -0.00000 0.00000 -0.00253 61 62 63 64 65 61 5 C 1S 2.05288 62 2S -0.06704 0.34456 63 2PX -0.00000 0.00000 0.29428 64 2PY -0.00000 0.00000 0.00000 0.41739 65 2PZ 0.00179 -0.00713 -0.00000 -0.00000 0.41292 66 3S -0.15477 0.25034 0.00000 0.00000 -0.00241 67 3PX -0.00000 0.00000 0.16783 0.00000 -0.00000 68 3PY -0.00000 0.00000 0.00000 0.03208 -0.00000 69 3PZ 0.06768 -0.08313 -0.00000 -0.00000 -0.04538 70 4XX -0.00930 -0.01879 0.00000 0.00000 -0.00691 71 4YY -0.01359 -0.00913 0.00000 0.00000 -0.01820 72 4ZZ -0.01506 -0.00404 -0.00000 0.00000 0.01508 73 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00306 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.01826 0.00000 76 6 C 1S 0.01551 -0.03143 0.00000 -0.06729 0.03750 77 2S -0.03258 0.05715 -0.00000 0.13534 -0.06685 78 2PX -0.00000 0.00000 0.15220 0.00000 -0.00000 79 2PY 0.06209 -0.12941 0.00000 -0.22236 0.13865 80 2PZ -0.03910 0.08751 -0.00000 0.15087 -0.07366 81 3S 0.02633 -0.00669 -0.00000 0.19340 -0.14617 82 3PX 0.00000 -0.00000 0.11241 0.00000 -0.00000 83 3PY -0.01330 -0.00176 0.00000 -0.08875 0.09852 84 3PZ -0.02424 0.03838 -0.00000 0.11720 0.02667 85 4XX 0.00121 -0.00337 0.00000 -0.00497 0.00428 86 4YY -0.00401 0.00694 -0.00000 -0.00384 -0.00814 87 4ZZ -0.00002 -0.00163 -0.00000 -0.00073 0.00994 88 4XY 0.00000 -0.00000 -0.00722 0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00496 0.00000 -0.00000 90 4YZ 0.00522 -0.01002 0.00000 -0.01061 0.00087 91 7 H 1S 0.01134 -0.02437 0.00000 -0.04747 0.01212 92 2S 0.02658 -0.04779 0.00000 -0.12006 -0.01422 93 8 O 1S 0.01055 -0.01214 0.00000 0.00000 -0.04436 94 2S -0.01749 0.02278 -0.00000 -0.00000 0.10185 95 2PX -0.00000 0.00000 0.22540 0.00000 -0.00000 96 2PY -0.00000 0.00000 0.00000 0.05873 0.00000 97 2PZ 0.09873 -0.20471 -0.00000 0.00000 -0.37807 98 3S -0.01604 -0.02854 -0.00000 -0.00000 0.04474 99 3PX -0.00000 0.00000 0.13833 0.00000 -0.00000 100 3PY -0.00000 0.00000 0.00000 0.02290 0.00000 101 3PZ 0.06296 -0.11785 -0.00000 0.00000 -0.22771 102 4XX 0.00421 -0.00407 0.00000 0.00000 -0.00382 103 4YY 0.00411 -0.00420 0.00000 0.00000 -0.00501 104 4ZZ -0.00909 0.01942 0.00000 0.00000 0.02215 105 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 106 4XZ -0.00000 0.00000 -0.01655 -0.00000 0.00000 107 4YZ 0.00000 -0.00000 -0.00000 -0.01258 0.00000 108 9 H 1S 0.01134 -0.02437 -0.00000 0.04747 0.01212 109 2S 0.02658 -0.04779 -0.00000 0.12006 -0.01422 110 10 H 1S -0.00814 0.01879 0.00000 -0.03008 -0.01983 111 2S -0.01617 0.03374 0.00000 -0.06732 -0.04173 112 11 H 1S -0.00005 -0.00017 0.00000 0.00000 -0.00360 113 2S 0.00491 -0.00893 0.00000 0.00000 -0.00653 114 12 H 1S -0.00814 0.01879 -0.00000 0.03008 -0.01983 115 2S -0.01617 0.03374 -0.00000 0.06732 -0.04173 66 67 68 69 70 66 3S 0.22185 67 3PX 0.00000 0.09825 68 3PY 0.00000 0.00000 0.01951 69 3PZ -0.07222 -0.00000 -0.00000 0.04615 70 4XX -0.01168 -0.00000 -0.00000 0.00535 0.00134 71 4YY -0.00569 -0.00000 -0.00000 0.00636 0.00101 72 4ZZ -0.00582 -0.00000 -0.00000 -0.00302 -0.00026 73 4XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 74 4XZ 0.00000 0.00434 -0.00000 -0.00000 -0.00000 75 4YZ 0.00000 0.00000 0.00525 -0.00000 -0.00000 76 6 C 1S 0.00096 -0.00000 0.00462 -0.00074 0.00145 77 2S 0.02713 0.00000 -0.00018 -0.01374 -0.00372 78 2PX 0.00000 0.06868 0.00000 -0.00000 -0.00000 79 2PY -0.10417 0.00000 0.00644 0.04106 0.00434 80 2PZ 0.05482 -0.00000 0.01246 0.04049 -0.00153 81 3S -0.02980 0.00000 -0.03600 0.02633 0.00113 82 3PX -0.00000 0.04773 0.00000 -0.00000 -0.00000 83 3PY 0.00912 0.00000 0.00565 -0.01235 -0.00138 84 3PZ 0.02693 -0.00000 0.01366 -0.00174 -0.00196 85 4XX -0.00159 0.00000 -0.00026 0.00071 0.00021 86 4YY 0.00387 -0.00000 0.00044 0.00160 -0.00018 87 4ZZ -0.00094 -0.00000 0.00007 -0.00202 -0.00012 88 4XY -0.00000 -0.00394 -0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00324 0.00000 -0.00000 0.00000 90 4YZ -0.00968 0.00000 -0.00139 0.00384 0.00047 91 7 H 1S -0.03657 -0.00000 0.00352 0.03438 0.00084 92 2S -0.05949 -0.00000 0.00818 0.04811 0.00269 93 8 O 1S 0.03358 0.00000 0.00000 -0.01264 0.00361 94 2S -0.07576 0.00000 0.00000 -0.00091 -0.00825 95 2PX 0.00000 0.16138 0.00000 -0.00000 -0.00000 96 2PY 0.00000 0.00000 0.09602 -0.00000 -0.00000 97 2PZ -0.19423 -0.00000 -0.00000 0.11141 0.01569 98 3S -0.13760 -0.00000 -0.00000 0.00842 -0.00623 99 3PX 0.00000 0.10451 0.00000 -0.00000 -0.00000 100 3PY 0.00000 0.00000 0.06958 -0.00000 -0.00000 101 3PZ -0.11917 -0.00000 -0.00000 0.07195 0.00894 102 4XX -0.00144 0.00000 -0.00000 0.00179 0.00038 103 4YY -0.00115 -0.00000 0.00000 0.00241 0.00045 104 4ZZ 0.01826 0.00000 0.00000 -0.00783 -0.00121 105 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 106 4XZ -0.00000 -0.01071 -0.00000 0.00000 -0.00000 107 4YZ -0.00000 -0.00000 -0.00421 0.00000 0.00000 108 9 H 1S -0.03657 0.00000 -0.00352 0.03438 0.00084 109 2S -0.05949 0.00000 -0.00818 0.04811 0.00269 110 10 H 1S 0.04044 0.00000 -0.02043 0.00049 0.00001 111 2S 0.04909 0.00000 -0.02408 0.00344 -0.00013 112 11 H 1S 0.01243 0.00000 0.00000 -0.00493 -0.00016 113 2S 0.01181 0.00000 0.00000 -0.01847 -0.00024 114 12 H 1S 0.04044 -0.00000 0.02043 0.00049 0.00001 115 2S 0.04909 -0.00000 0.02408 0.00344 -0.00013 71 72 73 74 75 71 4YY 0.00202 72 4ZZ -0.00124 0.00209 73 4XY 0.00000 0.00000 0.00048 74 4XZ -0.00000 -0.00000 -0.00000 0.00280 75 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00454 76 6 C 1S -0.00425 0.00071 0.00000 -0.00000 0.00798 77 2S 0.00630 -0.00223 -0.00000 0.00000 -0.01554 78 2PX 0.00000 0.00000 0.00855 -0.01690 -0.00000 79 2PY 0.00456 0.00159 0.00000 -0.00000 0.01726 80 2PZ 0.00871 -0.01194 -0.00000 0.00000 -0.00743 81 3S 0.01161 -0.00468 -0.00000 0.00000 -0.03632 82 3PX 0.00000 0.00000 0.00625 -0.01627 -0.00000 83 3PY -0.00204 0.00155 0.00000 -0.00000 0.00718 84 3PZ -0.00040 -0.00167 -0.00000 0.00000 -0.00202 85 4XX -0.00032 0.00015 0.00000 -0.00000 0.00047 86 4YY 0.00056 -0.00061 -0.00000 0.00000 0.00039 87 4ZZ -0.00058 0.00058 0.00000 -0.00000 0.00025 88 4XY -0.00000 0.00000 0.00007 0.00009 0.00000 89 4XZ -0.00000 -0.00000 -0.00033 0.00034 0.00000 90 4YZ 0.00062 -0.00008 -0.00000 -0.00000 0.00040 91 7 H 1S 0.00847 -0.00416 -0.00000 -0.00000 0.00228 92 2S 0.00883 -0.00418 0.00000 -0.00000 0.01318 93 8 O 1S 0.00606 -0.01304 0.00000 -0.00000 0.00000 94 2S -0.01335 0.02457 0.00000 0.00000 -0.00000 95 2PX -0.00000 -0.00000 -0.00000 0.03811 -0.00000 96 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.04940 97 2PZ 0.02026 -0.00495 0.00000 -0.00000 -0.00000 98 3S -0.01341 0.03071 0.00000 0.00000 -0.00000 99 3PX -0.00000 -0.00000 -0.00000 0.02933 0.00000 100 3PY -0.00000 -0.00000 -0.00000 -0.00000 0.03811 101 3PZ 0.01222 -0.00248 -0.00000 -0.00000 -0.00000 102 4XX 0.00045 -0.00054 -0.00000 -0.00000 -0.00000 103 4YY 0.00066 -0.00078 -0.00000 -0.00000 0.00000 104 4ZZ -0.00117 -0.00019 -0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 106 4XZ -0.00000 0.00000 0.00000 -0.00155 -0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00135 108 9 H 1S 0.00847 -0.00416 -0.00000 0.00000 -0.00228 109 2S 0.00883 -0.00418 0.00000 0.00000 -0.01318 110 10 H 1S 0.00030 -0.00197 -0.00000 -0.00000 0.00072 111 2S 0.00097 -0.00346 -0.00000 -0.00000 0.00428 112 11 H 1S -0.00072 0.00187 0.00000 -0.00000 -0.00000 113 2S -0.00198 0.00416 0.00000 -0.00000 -0.00000 114 12 H 1S 0.00030 -0.00197 0.00000 0.00000 -0.00072 115 2S 0.00097 -0.00346 -0.00000 0.00000 -0.00428 76 77 78 79 80 76 6 C 1S 2.05326 77 2S -0.06172 0.31990 78 2PX -0.00000 0.00000 0.36126 79 2PY 0.00490 -0.01146 0.00000 0.40244 80 2PZ -0.00393 0.00254 -0.00000 -0.00672 0.41164 81 3S -0.19583 0.30928 0.00000 -0.09491 0.10243 82 3PX -0.00000 -0.00000 0.28666 0.00000 -0.00000 83 3PY 0.00601 0.00338 0.00000 0.14321 -0.03628 84 3PZ -0.00020 0.00805 -0.00000 -0.05145 0.09986 85 4XX -0.01136 -0.01561 0.00000 -0.00047 -0.00021 86 4YY -0.01940 0.00032 -0.00000 0.00618 0.01610 87 4ZZ -0.01775 -0.00160 0.00000 0.00054 -0.01197 88 4XY 0.00000 -0.00000 -0.00381 -0.00000 -0.00000 89 4XZ 0.00000 0.00000 -0.00628 -0.00000 0.00000 90 4YZ -0.00170 0.00295 -0.00000 0.01852 0.00050 91 7 H 1S -0.05869 0.11000 -0.00000 0.22751 0.12959 92 2S -0.01148 0.02222 -0.00000 0.25854 0.12174 93 8 O 1S -0.00252 0.00586 0.00000 -0.00241 0.01071 94 2S 0.00671 -0.01459 -0.00000 0.01000 -0.02177 95 2PX -0.00000 0.00000 -0.11656 -0.00000 0.00000 96 2PY 0.03336 -0.06390 -0.00000 0.06158 -0.07400 97 2PZ -0.01457 0.02304 0.00000 -0.03904 0.03980 98 3S 0.00333 -0.00486 0.00000 -0.01180 -0.06906 99 3PX -0.00000 0.00000 -0.11034 -0.00000 0.00000 100 3PY 0.02840 -0.05597 -0.00000 0.05491 -0.06556 101 3PZ -0.00810 0.01214 0.00000 -0.01941 0.03950 102 4XX 0.00007 -0.00055 -0.00000 0.00107 0.00117 103 4YY 0.00005 -0.00020 -0.00000 0.00180 0.00301 104 4ZZ 0.00051 -0.00081 -0.00000 0.00046 0.00183 105 4XY 0.00000 -0.00000 0.00076 0.00000 -0.00000 106 4XZ -0.00000 0.00000 0.00047 -0.00000 0.00000 107 4YZ 0.00019 -0.00048 -0.00000 0.00369 -0.00129 108 9 H 1S -0.00677 0.01521 0.00000 -0.02624 0.01227 109 2S -0.02056 0.04209 0.00000 -0.08591 0.04485 110 10 H 1S 0.00057 -0.00097 0.00000 -0.00021 -0.00600 111 2S 0.00522 -0.00978 -0.00000 0.00705 -0.01597 112 11 H 1S -0.00828 0.01835 0.00000 -0.00223 -0.03273 113 2S -0.01671 0.03465 0.00000 -0.00975 -0.07722 114 12 H 1S 0.01249 -0.02633 0.00000 -0.02001 0.04253 115 2S 0.01863 -0.03429 0.00000 -0.05685 0.10063 81 82 83 84 85 81 3S 0.48602 82 3PX 0.00000 0.23454 83 3PY -0.06524 0.00000 0.07409 84 3PZ 0.00935 -0.00000 -0.01878 0.05496 85 4XX -0.01287 0.00000 -0.00041 -0.00023 0.00090 86 4YY 0.00251 -0.00000 0.00082 0.00129 0.00004 87 4ZZ -0.00568 0.00000 0.00170 -0.00087 0.00019 88 4XY -0.00000 -0.00298 -0.00000 -0.00000 0.00000 89 4XZ 0.00000 -0.00423 -0.00000 0.00000 -0.00000 90 4YZ 0.00351 -0.00000 0.00426 -0.00325 -0.00021 91 7 H 1S 0.09756 -0.00000 0.06784 -0.00005 -0.00594 92 2S -0.01093 -0.00000 0.06720 -0.01203 -0.00259 93 8 O 1S -0.00662 -0.00000 0.01362 0.00532 -0.00012 94 2S -0.00250 0.00000 -0.01764 -0.00359 0.00068 95 2PX 0.00000 -0.13872 -0.00000 0.00000 0.00000 96 2PY -0.34073 -0.00000 0.03534 0.04773 0.00060 97 2PZ 0.15795 0.00000 -0.10667 -0.04757 -0.00182 98 3S 0.02676 0.00000 -0.04300 -0.02468 0.00003 99 3PX 0.00000 -0.12253 -0.00000 0.00000 0.00000 100 3PY -0.26614 -0.00000 0.02962 0.02994 0.00076 101 3PZ 0.09833 0.00000 -0.06645 -0.02600 -0.00102 102 4XX 0.00091 -0.00000 -0.00023 -0.00031 0.00003 103 4YY 0.00159 0.00000 -0.00015 0.00002 0.00001 104 4ZZ -0.01010 -0.00000 0.00682 0.00425 0.00007 105 4XY -0.00000 0.00055 0.00000 -0.00000 0.00000 106 4XZ -0.00000 0.00232 0.00000 0.00000 -0.00000 107 4YZ 0.00784 0.00000 0.00115 -0.00476 0.00007 108 9 H 1S 0.04729 0.00000 -0.02362 0.02787 0.00000 109 2S 0.12851 0.00000 -0.05636 0.03935 -0.00067 110 10 H 1S 0.00051 0.00000 -0.00122 -0.00563 0.00009 111 2S -0.01778 0.00000 -0.00403 -0.01476 0.00004 112 11 H 1S 0.04207 -0.00000 0.00918 -0.02541 -0.00022 113 2S 0.05139 -0.00000 0.01300 -0.03750 -0.00073 114 12 H 1S -0.03730 0.00000 -0.00121 0.01238 0.00084 115 2S -0.01887 0.00000 -0.01523 0.02885 0.00174 86 87 88 89 90 86 4YY 0.00127 87 4ZZ -0.00049 0.00089 88 4XY -0.00000 0.00000 0.00020 89 4XZ 0.00000 -0.00000 -0.00013 0.00053 90 4YZ 0.00038 -0.00012 -0.00000 0.00000 0.00149 91 7 H 1S 0.00995 -0.00421 -0.00000 -0.00000 0.01332 92 2S 0.01141 -0.00446 -0.00000 -0.00000 0.01525 93 8 O 1S -0.00012 -0.00120 -0.00000 -0.00000 0.00044 94 2S 0.00005 0.00235 0.00000 0.00000 -0.00077 95 2PX -0.00000 -0.00000 -0.00344 0.00655 0.00000 96 2PY -0.00067 0.00535 -0.00000 0.00000 -0.00242 97 2PZ 0.00511 -0.00892 -0.00000 -0.00000 0.00605 98 3S -0.00115 0.00222 0.00000 -0.00000 0.00004 99 3PX -0.00000 -0.00000 -0.00176 0.00449 0.00000 100 3PY -0.00046 0.00418 -0.00000 0.00000 -0.00124 101 3PZ 0.00389 -0.00575 -0.00000 -0.00000 0.00367 102 4XX 0.00002 -0.00011 -0.00000 -0.00000 0.00012 103 4YY 0.00010 -0.00018 0.00000 -0.00000 0.00018 104 4ZZ -0.00009 0.00044 0.00000 0.00000 -0.00054 105 4XY -0.00000 0.00000 0.00001 -0.00003 0.00000 106 4XZ 0.00000 0.00000 0.00032 -0.00040 -0.00000 107 4YZ 0.00012 -0.00017 0.00000 -0.00000 0.00036 108 9 H 1S -0.00274 0.00101 0.00000 0.00000 -0.00130 109 2S -0.00347 -0.00031 0.00000 0.00000 -0.00289 110 10 H 1S 0.00062 0.00017 0.00000 -0.00000 0.00084 111 2S 0.00153 0.00041 -0.00000 -0.00000 0.00253 112 11 H 1S -0.00115 -0.00101 0.00000 0.00000 -0.00152 113 2S -0.00288 -0.00058 0.00000 0.00000 -0.00253 114 12 H 1S 0.00061 0.00207 0.00000 0.00000 -0.00879 115 2S 0.00233 -0.00129 0.00000 0.00000 -0.01099 91 92 93 94 95 91 7 H 1S 0.21849 92 2S 0.20778 0.24338 93 8 O 1S 0.00311 -0.00691 2.07746 94 2S -0.00539 0.01272 -0.17643 0.48307 95 2PX 0.00000 -0.00000 0.00000 -0.00000 0.63889 96 2PY -0.01848 0.07115 0.00000 -0.00000 0.00000 97 2PZ 0.01857 0.06987 -0.03877 0.07488 -0.00000 98 3S -0.02475 0.00459 -0.24279 0.58335 -0.00000 99 3PX 0.00000 -0.00000 0.00000 -0.00000 0.46961 100 3PY -0.01375 0.05805 0.00000 -0.00000 -0.00000 101 3PZ 0.01801 0.05104 -0.04026 0.07456 -0.00000 102 4XX 0.00082 0.00104 -0.01221 -0.00946 0.00000 103 4YY 0.00198 0.00214 -0.01085 -0.01243 -0.00000 104 4ZZ -0.00069 -0.00438 -0.01051 -0.01113 0.00000 105 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 106 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.03055 107 4YZ 0.00219 0.00061 0.00000 0.00000 0.00000 108 9 H 1S -0.01165 -0.02655 0.00311 -0.00539 -0.00000 109 2S -0.02655 -0.05963 -0.00691 0.01272 0.00000 110 10 H 1S 0.00220 0.01245 0.00162 -0.00271 -0.00000 111 2S 0.00595 0.03273 0.00385 -0.00697 -0.00000 112 11 H 1S -0.00963 -0.02336 -0.00101 0.00273 0.00000 113 2S -0.02423 -0.04489 -0.00442 0.00799 -0.00000 114 12 H 1S -0.02276 -0.03047 0.00162 -0.00271 0.00000 115 2S -0.03070 -0.04596 0.00385 -0.00697 0.00000 96 97 98 99 100 96 2PY 0.78485 97 2PZ -0.00000 0.55722 98 3S -0.00000 0.19903 0.74237 99 3PX -0.00000 -0.00000 -0.00000 0.34867 100 3PY 0.58878 -0.00000 -0.00000 0.00000 0.44300 101 3PZ -0.00000 0.34700 0.15191 -0.00000 -0.00000 102 4XX -0.00000 0.00325 -0.01061 0.00000 -0.00000 103 4YY 0.00000 0.00367 -0.01451 -0.00000 0.00000 104 4ZZ 0.00000 -0.03964 -0.02175 0.00000 0.00000 105 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 106 4XZ -0.00000 0.00000 0.00000 -0.02172 -0.00000 107 4YZ -0.02990 0.00000 0.00000 -0.00000 -0.02192 108 9 H 1S 0.01848 0.01857 -0.02475 -0.00000 0.01375 109 2S -0.07115 0.06987 0.00459 0.00000 -0.05805 110 10 H 1S 0.01301 0.01149 -0.01324 -0.00000 0.01468 111 2S 0.04782 0.02446 -0.01939 -0.00000 0.04387 112 11 H 1S 0.00000 -0.00182 0.00411 0.00000 0.00000 113 2S -0.00000 0.00147 0.02397 0.00000 0.00000 114 12 H 1S -0.01301 0.01149 -0.01324 0.00000 -0.01468 115 2S -0.04782 0.02446 -0.01939 0.00000 -0.04387 101 102 103 104 105 101 3PZ 0.21933 102 4XX 0.00157 0.00038 103 4YY 0.00181 0.00045 0.00056 104 4ZZ -0.02464 -0.00001 0.00002 0.00315 105 4XY -0.00000 -0.00000 0.00000 -0.00000 0.00000 106 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 108 9 H 1S 0.01801 0.00082 0.00198 -0.00069 0.00000 109 2S 0.05104 0.00104 0.00214 -0.00438 -0.00000 110 10 H 1S 0.01154 0.00042 0.00060 0.00008 -0.00000 111 2S 0.02039 0.00053 0.00086 -0.00017 -0.00000 112 11 H 1S -0.00181 0.00022 -0.00003 -0.00013 0.00000 113 2S -0.00320 -0.00009 -0.00077 -0.00121 0.00000 114 12 H 1S 0.01154 0.00042 0.00060 0.00008 -0.00000 115 2S 0.02039 0.00053 0.00086 -0.00017 -0.00000 106 107 108 109 110 106 4XZ 0.00162 107 4YZ 0.00000 0.00140 108 9 H 1S 0.00000 -0.00219 0.21849 109 2S 0.00000 -0.00061 0.20778 0.24338 110 10 H 1S -0.00000 0.00016 -0.02276 -0.03047 0.22050 111 2S -0.00000 -0.00017 -0.03070 -0.04596 0.21309 112 11 H 1S -0.00000 0.00000 -0.00963 -0.02336 -0.02098 113 2S 0.00000 0.00000 -0.02423 -0.04489 -0.02583 114 12 H 1S -0.00000 -0.00016 0.00220 0.01245 -0.01169 115 2S -0.00000 0.00017 0.00595 0.03273 -0.03160 111 112 113 114 115 111 2S 0.23665 112 11 H 1S -0.02541 0.21872 113 2S -0.03131 0.21248 0.23445 114 12 H 1S -0.03160 -0.02098 -0.02583 0.22050 115 2S -0.06473 -0.02541 -0.03131 0.21309 0.23665 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05288 2 2S -0.01384 0.32654 3 2PX 0.00000 0.00000 0.33051 4 2PY 0.00000 0.00000 0.00000 0.40673 5 2PZ 0.00000 0.00000 0.00000 -0.00000 0.42121 6 3S -0.03211 0.21851 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13433 -0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00000 0.05771 -0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00000 0.08315 10 4XX -0.00086 -0.01171 0.00000 0.00000 0.00000 11 4YY -0.00151 0.00014 0.00000 0.00000 0.00000 12 4ZZ -0.00138 -0.00161 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 -0.00050 -0.00000 -0.00194 -0.00071 17 2S -0.00050 0.01040 0.00000 0.02920 0.01139 18 2PX -0.00000 0.00000 0.01868 0.00000 0.00000 19 2PY -0.00195 0.03080 0.00000 0.04518 0.02690 20 2PZ -0.00069 0.01015 0.00000 0.02482 0.00089 21 3S 0.00019 0.00827 0.00000 0.02881 0.00554 22 3PX -0.00000 0.00000 0.02956 0.00000 0.00000 23 3PY -0.00133 0.01581 0.00000 0.00587 0.01287 24 3PZ 0.00001 0.00479 -0.00000 0.00521 0.00212 25 4XX 0.00000 -0.00034 0.00000 -0.00061 -0.00016 26 4YY -0.00012 0.00155 0.00000 -0.00092 0.00184 27 4ZZ 0.00001 -0.00028 -0.00000 -0.00014 -0.00038 28 4XY -0.00000 0.00000 0.00145 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00040 0.00000 -0.00000 30 4YZ -0.00015 0.00172 0.00000 0.00234 -0.00004 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 32 2S 0.00000 -0.00012 -0.00000 -0.00040 0.00000 33 2PX 0.00000 -0.00000 -0.00006 -0.00000 -0.00000 34 2PY 0.00000 -0.00040 -0.00000 -0.00095 0.00000 35 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 36 3S -0.00001 -0.00094 -0.00000 -0.00344 -0.00000 37 3PX 0.00000 -0.00000 -0.00157 -0.00000 -0.00000 38 3PY -0.00007 -0.00065 -0.00000 -0.00120 -0.00000 39 3PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 40 4XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 41 4YY -0.00000 0.00005 0.00000 0.00024 0.00000 42 4ZZ 0.00000 -0.00000 0.00000 -0.00001 0.00000 43 4XY 0.00000 0.00000 0.00002 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 -0.00001 -0.00000 -0.00002 -0.00000 48 2PX 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 49 2PY 0.00000 -0.00002 -0.00000 -0.00003 -0.00003 50 2PZ 0.00000 -0.00001 -0.00000 -0.00005 0.00001 51 3S 0.00004 -0.00061 -0.00000 -0.00144 0.00017 52 3PX 0.00000 0.00000 -0.00141 -0.00000 -0.00000 53 3PY 0.00008 -0.00102 -0.00000 -0.00054 -0.00042 54 3PZ 0.00004 -0.00057 -0.00000 -0.00076 0.00008 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 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00007 -0.00000 -0.00004 -0.00024 63 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 64 2PY 0.00000 -0.00009 0.00000 -0.00003 -0.00021 65 2PZ 0.00000 -0.00016 -0.00000 -0.00007 -0.00043 66 3S -0.00001 -0.00062 -0.00000 -0.00150 -0.00176 67 3PX 0.00000 -0.00000 -0.00031 -0.00000 -0.00000 68 3PY 0.00001 -0.00048 -0.00000 -0.00038 -0.00039 69 3PZ -0.00020 0.00176 -0.00000 -0.00083 0.00450 70 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 71 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00002 72 4ZZ -0.00000 0.00002 0.00000 0.00000 0.00009 73 4XY 0.00000 -0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 6 C 1S 0.00000 -0.00058 0.00000 0.00000 -0.00287 77 2S -0.00056 0.01159 0.00000 0.00000 0.04239 78 2PX 0.00000 0.00000 0.02285 0.00000 0.00000 79 2PY -0.00000 -0.00000 0.00000 0.00204 0.00001 80 2PZ -0.00296 0.04300 0.00000 0.00002 0.09866 81 3S 0.00078 0.00313 -0.00000 -0.00008 0.02095 82 3PX 0.00000 0.00000 0.03431 0.00000 0.00000 83 3PY 0.00001 -0.00001 0.00000 0.00905 -0.00014 84 3PZ -0.00102 0.01688 0.00000 0.00003 0.01258 85 4XX 0.00000 -0.00037 0.00000 0.00000 -0.00082 86 4YY 0.00000 -0.00059 0.00000 0.00000 -0.00148 87 4ZZ -0.00027 0.00352 0.00000 -0.00000 0.00204 88 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00198 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00000 0.00203 0.00000 91 7 H 1S 0.00000 -0.00019 -0.00000 -0.00013 -0.00062 92 2S 0.00024 -0.00324 -0.00000 -0.00245 -0.00927 93 8 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 2S -0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 96 2PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 97 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 98 3S -0.00000 0.00000 0.00000 0.00000 0.00002 99 3PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 100 3PY -0.00000 0.00001 -0.00000 0.00000 0.00002 101 3PZ -0.00000 0.00001 -0.00000 0.00000 0.00006 102 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 103 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 104 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 106 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 107 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 108 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00001 0.00000 0.00000 -0.00000 110 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00001 0.00020 0.00000 0.00058 0.00003 112 11 H 1S 0.00000 -0.00017 -0.00000 -0.00022 -0.00047 113 2S 0.00024 -0.00351 -0.00000 -0.00357 -0.00883 114 12 H 1S -0.00184 0.02919 0.00000 0.07333 0.02350 115 2S -0.00123 0.01206 0.00000 0.05830 0.01831 6 7 8 9 10 6 3S 0.30310 7 3PX 0.00000 0.16983 8 3PY 0.00000 -0.00000 0.03231 9 3PZ 0.00000 0.00000 -0.00000 0.07439 10 4XX -0.00779 0.00000 0.00000 0.00000 0.00096 11 4YY 0.00033 0.00000 0.00000 0.00000 0.00001 12 4ZZ -0.00134 0.00000 0.00000 0.00000 0.00008 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 0.00018 -0.00000 -0.00077 -0.00072 0.00000 17 2S 0.00881 0.00000 0.01562 0.00609 -0.00033 18 2PX 0.00000 0.02791 0.00000 0.00000 0.00000 19 2PY 0.02074 0.00000 0.00318 0.01553 -0.00051 20 2PZ 0.01286 0.00000 0.00826 -0.00037 -0.00025 21 3S -0.00735 0.00000 0.01363 0.00271 -0.00053 22 3PX 0.00000 0.04669 0.00000 0.00000 -0.00000 23 3PY 0.01125 0.00000 -0.00077 0.00828 -0.00039 24 3PZ 0.00471 0.00000 0.00128 0.00333 -0.00017 25 4XX -0.00055 -0.00000 -0.00046 -0.00013 0.00002 26 4YY 0.00220 0.00000 -0.00014 0.00074 -0.00003 27 4ZZ -0.00114 -0.00000 -0.00062 -0.00053 0.00000 28 4XY 0.00000 0.00111 0.00000 -0.00000 0.00000 29 4XZ 0.00000 0.00026 0.00000 0.00000 0.00000 30 4YZ 0.00070 0.00000 0.00007 -0.00008 -0.00003 31 3 C 1S -0.00001 -0.00000 -0.00007 -0.00000 0.00000 32 2S -0.00094 0.00000 -0.00065 -0.00000 0.00000 33 2PX 0.00000 -0.00157 0.00000 0.00000 -0.00000 34 2PY -0.00344 0.00000 -0.00120 -0.00000 -0.00000 35 2PZ -0.00000 0.00000 -0.00000 -0.00019 -0.00000 36 3S -0.00327 0.00000 0.00055 -0.00000 0.00000 37 3PX 0.00000 -0.00750 -0.00000 -0.00000 -0.00000 38 3PY 0.00055 -0.00000 0.00041 0.00000 -0.00004 39 3PZ 0.00000 -0.00000 -0.00000 -0.00285 0.00000 40 4XX 0.00000 0.00000 -0.00004 0.00000 0.00000 41 4YY 0.00054 0.00000 0.00072 0.00000 -0.00000 42 4ZZ -0.00015 0.00000 -0.00023 -0.00000 0.00000 43 4XY -0.00000 0.00020 -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 -0.00007 0.00000 46 4 C 1S 0.00004 0.00000 0.00010 -0.00000 -0.00000 47 2S -0.00065 -0.00000 -0.00136 0.00014 0.00000 48 2PX -0.00000 -0.00139 -0.00000 -0.00000 -0.00000 49 2PY -0.00070 -0.00000 0.00001 -0.00031 -0.00000 50 2PZ -0.00078 -0.00000 -0.00072 0.00006 0.00000 51 3S -0.00232 -0.00000 -0.00793 0.00376 0.00001 52 3PX -0.00000 -0.00732 -0.00000 -0.00000 0.00000 53 3PY -0.00564 -0.00000 -0.00073 -0.00091 0.00001 54 3PZ -0.00149 -0.00000 -0.00134 0.00011 0.00001 55 4XX 0.00002 -0.00000 0.00002 -0.00000 0.00000 56 4YY 0.00003 0.00000 0.00009 -0.00006 -0.00000 57 4ZZ -0.00000 -0.00000 -0.00001 0.00002 0.00000 58 4XY -0.00000 0.00002 0.00000 -0.00000 0.00000 59 4XZ -0.00000 -0.00001 0.00000 -0.00000 -0.00000 60 4YZ -0.00001 -0.00000 -0.00003 0.00003 -0.00000 61 5 C 1S -0.00012 -0.00000 -0.00014 -0.00003 -0.00000 62 2S 0.00080 0.00000 0.00135 -0.00116 0.00000 63 2PX 0.00000 -0.00039 -0.00000 -0.00000 -0.00000 64 2PY -0.00007 -0.00000 0.00010 0.00018 0.00000 65 2PZ -0.00475 -0.00000 0.00029 -0.00525 -0.00000 66 3S 0.00431 0.00000 0.00112 -0.00209 0.00001 67 3PX 0.00000 -0.00200 0.00000 0.00000 0.00000 68 3PY 0.00092 -0.00000 0.00023 0.00366 -0.00000 69 3PZ 0.00912 -0.00000 0.00017 0.00591 -0.00005 70 4XX -0.00007 -0.00000 -0.00003 -0.00008 0.00000 71 4YY -0.00026 0.00000 -0.00001 -0.00036 0.00000 72 4ZZ 0.00026 0.00000 -0.00011 0.00050 -0.00000 73 4XY 0.00000 0.00011 -0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00011 -0.00000 -0.00000 -0.00000 75 4YZ -0.00020 0.00000 0.00004 -0.00035 -0.00000 76 6 C 1S 0.00079 -0.00000 -0.00001 -0.00054 0.00000 77 2S 0.00197 0.00000 0.00003 0.01350 -0.00033 78 2PX 0.00000 0.03742 0.00000 0.00000 0.00000 79 2PY 0.00008 0.00000 0.00768 -0.00002 -0.00000 80 2PZ 0.04802 0.00000 0.00009 0.02171 -0.00090 81 3S -0.06222 0.00000 -0.00008 -0.03002 -0.00030 82 3PX 0.00000 0.06201 0.00000 0.00000 0.00000 83 3PY -0.00004 0.00000 0.00997 -0.00014 -0.00000 84 3PZ 0.00322 0.00000 0.00006 0.00082 -0.00052 85 4XX -0.00039 0.00000 -0.00000 -0.00041 0.00002 86 4YY -0.00244 0.00000 -0.00000 -0.00210 0.00001 87 4ZZ 0.00441 0.00000 0.00000 0.00127 -0.00007 88 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00138 0.00000 0.00000 0.00000 90 4YZ -0.00001 0.00000 0.00026 -0.00000 0.00000 91 7 H 1S -0.00602 0.00000 0.00055 -0.00522 0.00000 92 2S -0.01976 0.00000 0.00052 -0.01376 0.00010 93 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00000 -0.00000 -0.00001 0.00001 0.00000 95 2PX 0.00000 -0.00001 -0.00000 0.00000 0.00000 96 2PY 0.00005 -0.00000 -0.00000 0.00016 -0.00000 97 2PZ 0.00010 -0.00000 0.00002 0.00019 0.00000 98 3S -0.00009 -0.00000 -0.00016 0.00021 -0.00000 99 3PX 0.00000 -0.00019 -0.00000 0.00000 0.00000 100 3PY 0.00075 -0.00000 -0.00001 0.00177 -0.00000 101 3PZ 0.00134 -0.00000 0.00018 0.00196 -0.00000 102 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 103 4YY -0.00000 0.00000 0.00000 -0.00001 0.00000 104 4ZZ 0.00002 -0.00000 0.00001 0.00003 0.00000 105 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 106 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 107 4YZ 0.00001 -0.00000 -0.00000 0.00002 -0.00000 108 9 H 1S 0.00001 -0.00000 -0.00000 0.00001 0.00000 109 2S -0.00008 0.00000 0.00017 -0.00013 0.00000 110 10 H 1S 0.00012 0.00000 0.00016 0.00004 -0.00000 111 2S 0.00223 0.00000 0.00206 0.00040 -0.00000 112 11 H 1S -0.00379 -0.00000 -0.00166 -0.00061 0.00000 113 2S -0.01519 -0.00000 -0.00639 -0.00729 0.00010 114 12 H 1S 0.02927 0.00000 0.02542 0.01007 -0.00072 115 2S 0.00390 0.00000 0.02674 0.01165 -0.00091 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00019 0.00092 13 4XY 0.00000 0.00000 0.00037 14 4XZ -0.00000 0.00000 -0.00000 0.00090 15 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00158 16 2 C 1S -0.00011 0.00000 -0.00000 0.00000 -0.00014 17 2S 0.00157 -0.00031 0.00000 0.00000 0.00161 18 2PX 0.00000 -0.00000 0.00154 0.00097 0.00000 19 2PY -0.00111 -0.00030 0.00000 0.00000 0.00216 20 2PZ 0.00219 -0.00037 0.00000 -0.00000 -0.00002 21 3S 0.00113 -0.00029 0.00000 0.00000 0.00082 22 3PX 0.00000 -0.00000 0.00123 0.00090 0.00000 23 3PY -0.00030 -0.00039 0.00000 0.00000 0.00015 24 3PZ 0.00008 -0.00024 -0.00000 -0.00000 -0.00000 25 4XX -0.00002 0.00000 0.00000 -0.00000 -0.00003 26 4YY 0.00014 -0.00013 0.00000 -0.00000 -0.00014 27 4ZZ -0.00020 0.00004 -0.00000 0.00000 0.00002 28 4XY 0.00000 -0.00000 -0.00002 -0.00005 -0.00000 29 4XZ -0.00000 0.00000 0.00002 -0.00000 0.00000 30 4YZ -0.00013 0.00001 0.00000 0.00000 0.00004 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 32 2S 0.00005 -0.00000 0.00000 -0.00000 0.00000 33 2PX 0.00000 -0.00000 0.00002 -0.00000 0.00000 34 2PY 0.00024 -0.00001 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 36 3S 0.00054 -0.00015 0.00000 -0.00000 0.00000 37 3PX 0.00000 -0.00000 0.00020 -0.00000 0.00000 38 3PY 0.00072 -0.00023 0.00000 0.00000 0.00000 39 3PZ 0.00000 -0.00000 0.00000 0.00000 -0.00007 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 0.00001 -0.00000 -0.00000 -0.00006 52 3PX -0.00000 0.00000 -0.00003 0.00005 0.00000 53 3PY 0.00012 -0.00006 -0.00000 -0.00000 -0.00004 54 3PZ -0.00006 0.00004 -0.00000 -0.00000 0.00003 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 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00002 63 2PX -0.00000 0.00000 -0.00000 0.00001 0.00000 64 2PY 0.00000 0.00002 -0.00000 0.00000 0.00003 65 2PZ 0.00000 0.00002 0.00000 0.00000 0.00005 66 3S 0.00003 0.00008 0.00000 0.00000 0.00014 67 3PX -0.00000 0.00000 -0.00002 0.00010 0.00000 68 3PY 0.00006 -0.00001 -0.00000 -0.00000 0.00002 69 3PZ -0.00019 0.00017 -0.00000 0.00000 0.00011 70 4XX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 71 4YY 0.00000 0.00000 -0.00000 0.00000 -0.00000 72 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 73 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00026 0.00000 0.00000 -0.00000 77 2S -0.00061 0.00327 -0.00000 -0.00000 -0.00000 78 2PX 0.00000 0.00000 0.00001 0.00258 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00217 80 2PZ -0.00149 0.00202 0.00000 -0.00000 -0.00000 81 3S -0.00169 0.00341 0.00000 -0.00000 -0.00000 82 3PX 0.00000 0.00000 0.00001 0.00214 -0.00000 83 3PY 0.00000 -0.00000 0.00000 0.00000 0.00056 84 3PZ -0.00139 0.00064 0.00000 -0.00000 0.00000 85 4XX 0.00001 -0.00006 0.00000 0.00000 -0.00000 86 4YY 0.00003 -0.00002 -0.00000 0.00000 -0.00000 87 4ZZ -0.00002 -0.00001 -0.00000 0.00000 -0.00000 88 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00035 91 7 H 1S 0.00000 0.00002 0.00000 0.00000 0.00008 92 2S 0.00021 -0.00018 0.00000 0.00000 0.00047 93 8 O 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 94 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 95 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 96 2PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 97 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 98 3S -0.00000 0.00000 -0.00000 0.00000 0.00000 99 3PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 100 3PY -0.00000 0.00000 0.00000 0.00000 -0.00000 101 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 102 4XX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 103 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 104 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 105 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 107 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 108 9 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 111 2S -0.00003 0.00000 -0.00000 0.00000 0.00001 112 11 H 1S -0.00002 0.00007 -0.00000 0.00000 0.00004 113 2S -0.00069 0.00100 -0.00000 0.00000 0.00011 114 12 H 1S 0.00382 -0.00085 0.00000 0.00000 0.00353 115 2S 0.00487 -0.00171 0.00000 -0.00000 0.00096 16 17 18 19 20 16 2 C 1S 2.05122 17 2S -0.01280 0.31508 18 2PX 0.00000 0.00000 0.38224 19 2PY 0.00000 0.00000 0.00000 0.40441 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39196 21 3S -0.03020 0.20045 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.17313 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07991 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.04848 25 4XX -0.00089 -0.01120 0.00000 0.00000 0.00000 26 4YY -0.00130 -0.00303 0.00000 0.00000 0.00000 27 4ZZ -0.00163 0.00211 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 -0.00050 0.00000 -0.00195 -0.00069 32 2S -0.00050 0.01040 0.00000 0.03080 0.01015 33 2PX 0.00000 0.00000 0.01868 0.00000 0.00000 34 2PY -0.00194 0.02920 0.00000 0.04518 0.02482 35 2PZ -0.00071 0.01139 0.00000 0.02690 0.00089 36 3S 0.00018 0.00881 0.00000 0.02074 0.01286 37 3PX 0.00000 0.00000 0.02791 0.00000 0.00000 38 3PY -0.00077 0.01562 0.00000 0.00318 0.00826 39 3PZ -0.00072 0.00609 0.00000 0.01553 -0.00037 40 4XX 0.00000 -0.00033 0.00000 -0.00051 -0.00025 41 4YY -0.00011 0.00157 0.00000 -0.00111 0.00219 42 4ZZ 0.00000 -0.00031 0.00000 -0.00030 -0.00037 43 4XY 0.00000 0.00000 0.00154 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00097 0.00000 -0.00000 45 4YZ -0.00014 0.00161 0.00000 0.00216 -0.00002 46 4 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00008 -0.00000 -0.00011 -0.00021 48 2PX 0.00000 -0.00000 -0.00014 -0.00000 -0.00000 49 2PY 0.00000 -0.00005 -0.00000 -0.00006 -0.00007 50 2PZ 0.00000 -0.00028 -0.00000 -0.00023 -0.00049 51 3S -0.00004 -0.00029 0.00000 0.00041 -0.00343 52 3PX -0.00000 0.00000 -0.00367 -0.00000 -0.00000 53 3PY -0.00009 0.00067 -0.00000 0.00032 0.00140 54 3PZ 0.00002 -0.00137 -0.00000 0.00040 -0.00409 55 4XX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 56 4YY -0.00000 0.00000 -0.00000 0.00000 0.00001 57 4ZZ -0.00000 0.00001 0.00000 0.00003 0.00003 58 4XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 60 4YZ -0.00000 0.00002 0.00000 0.00004 0.00006 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 63 2PX 0.00000 -0.00000 -0.00001 0.00000 0.00000 64 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 65 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00005 66 3S 0.00003 -0.00055 -0.00000 -0.00000 -0.00118 67 3PX 0.00000 -0.00000 -0.00053 -0.00000 -0.00000 68 3PY 0.00000 -0.00000 -0.00000 -0.00033 0.00000 69 3PZ 0.00010 -0.00146 -0.00000 0.00000 -0.00101 70 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 71 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 72 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 73 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 74 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 0.00000 -0.00011 -0.00021 78 2PX 0.00000 0.00000 -0.00014 0.00000 0.00000 79 2PY 0.00000 -0.00005 0.00000 -0.00006 -0.00007 80 2PZ 0.00000 -0.00028 0.00000 -0.00023 -0.00049 81 3S -0.00004 -0.00029 0.00000 0.00041 -0.00343 82 3PX 0.00000 0.00000 -0.00367 0.00000 0.00000 83 3PY -0.00009 0.00067 0.00000 0.00032 0.00140 84 3PZ 0.00002 -0.00137 0.00000 0.00040 -0.00409 85 4XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 86 4YY -0.00000 0.00000 0.00000 0.00000 0.00001 87 4ZZ -0.00000 0.00001 0.00000 0.00003 0.00003 88 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 90 4YZ -0.00000 0.00002 0.00000 0.00004 0.00006 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00000 0.00014 0.00000 0.00030 0.00024 93 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 95 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 96 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 98 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 -0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 -0.00000 101 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 102 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 103 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 104 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 105 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 106 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 107 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 108 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00000 0.00014 0.00000 0.00030 0.00024 110 10 H 1S 0.00000 -0.00018 -0.00000 -0.00073 -0.00001 111 2S 0.00025 -0.00354 -0.00000 -0.01292 -0.00004 112 11 H 1S -0.00196 0.03033 0.00000 0.00000 0.09541 113 2S -0.00166 0.01550 0.00000 0.00000 0.07580 114 12 H 1S 0.00000 -0.00018 0.00000 -0.00073 -0.00001 115 2S 0.00025 -0.00354 0.00000 -0.01292 -0.00004 21 22 23 24 25 21 3S 0.22967 22 3PX 0.00000 0.25014 23 3PY 0.00000 0.00000 0.05673 24 3PZ 0.00000 0.00000 0.00000 0.02781 25 4XX -0.00712 0.00000 0.00000 0.00000 0.00092 26 4YY -0.00301 0.00000 0.00000 0.00000 0.00012 27 4ZZ 0.00285 0.00000 0.00000 0.00000 -0.00005 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 0.00019 0.00000 -0.00133 0.00001 0.00000 32 2S 0.00827 0.00000 0.01581 0.00479 -0.00034 33 2PX 0.00000 0.02956 0.00000 0.00000 0.00000 34 2PY 0.02881 0.00000 0.00587 0.00521 -0.00061 35 2PZ 0.00554 0.00000 0.01287 0.00212 -0.00016 36 3S -0.00735 0.00000 0.01125 0.00471 -0.00055 37 3PX 0.00000 0.04669 0.00000 0.00000 0.00000 38 3PY 0.01363 0.00000 -0.00077 0.00128 -0.00046 39 3PZ 0.00271 0.00000 0.00828 0.00333 -0.00013 40 4XX -0.00053 0.00000 -0.00039 -0.00017 0.00002 41 4YY 0.00113 0.00000 -0.00030 0.00008 -0.00002 42 4ZZ -0.00029 0.00000 -0.00039 -0.00024 0.00000 43 4XY -0.00000 0.00123 -0.00000 -0.00000 0.00000 44 4XZ 0.00000 0.00090 0.00000 0.00000 0.00000 45 4YZ 0.00082 0.00000 0.00015 -0.00000 -0.00003 46 4 C 1S -0.00005 0.00000 0.00010 -0.00018 0.00000 47 2S 0.00003 -0.00000 -0.00162 0.00129 -0.00000 48 2PX -0.00000 -0.00355 -0.00000 -0.00000 0.00000 49 2PY -0.00195 -0.00000 -0.00041 -0.00122 0.00000 50 2PZ -0.00180 -0.00000 -0.00242 0.00170 -0.00000 51 3S 0.00400 -0.00000 -0.00394 0.00116 -0.00001 52 3PX -0.00000 -0.01918 0.00000 -0.00000 -0.00000 53 3PY -0.00020 -0.00000 0.00002 0.00050 -0.00002 54 3PZ -0.00170 -0.00000 -0.00052 -0.00012 -0.00001 55 4XX -0.00001 0.00000 0.00001 -0.00006 0.00000 56 4YY 0.00004 -0.00000 0.00009 -0.00008 0.00000 57 4ZZ 0.00002 0.00000 0.00005 0.00011 -0.00000 58 4XY 0.00000 -0.00004 0.00000 -0.00000 -0.00000 59 4XZ 0.00000 0.00018 0.00000 -0.00000 0.00000 60 4YZ 0.00022 0.00000 0.00005 0.00015 -0.00000 61 5 C 1S 0.00005 0.00000 0.00000 0.00013 -0.00000 62 2S -0.00096 -0.00000 -0.00000 -0.00186 0.00000 63 2PX -0.00000 -0.00093 -0.00000 -0.00000 0.00000 64 2PY -0.00000 -0.00000 -0.00018 0.00000 0.00000 65 2PZ -0.00083 -0.00000 0.00000 -0.00013 0.00000 66 3S -0.00612 -0.00000 -0.00000 -0.00648 0.00002 67 3PX -0.00000 -0.00321 -0.00000 -0.00000 0.00000 68 3PY -0.00000 -0.00000 -0.00023 -0.00000 0.00000 69 3PZ -0.00662 -0.00000 -0.00000 -0.00180 0.00003 70 4XX 0.00002 0.00000 0.00000 0.00004 -0.00000 71 4YY 0.00003 0.00000 0.00000 0.00003 -0.00000 72 4ZZ -0.00000 -0.00000 0.00000 0.00009 -0.00000 73 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 74 4XZ 0.00000 -0.00015 0.00000 0.00000 -0.00000 75 4YZ 0.00000 -0.00000 -0.00007 0.00000 -0.00000 76 6 C 1S -0.00005 0.00000 0.00010 -0.00018 0.00000 77 2S 0.00003 0.00000 -0.00162 0.00129 -0.00000 78 2PX 0.00000 -0.00355 0.00000 0.00000 0.00000 79 2PY -0.00195 0.00000 -0.00041 -0.00122 0.00000 80 2PZ -0.00180 0.00000 -0.00242 0.00170 -0.00000 81 3S 0.00400 0.00000 -0.00394 0.00116 -0.00001 82 3PX 0.00000 -0.01918 0.00000 0.00000 0.00000 83 3PY -0.00020 0.00000 0.00002 0.00050 -0.00002 84 3PZ -0.00170 0.00000 -0.00052 -0.00012 -0.00001 85 4XX -0.00001 0.00000 0.00001 -0.00006 0.00000 86 4YY 0.00004 0.00000 0.00009 -0.00008 0.00000 87 4ZZ 0.00002 0.00000 0.00005 0.00011 -0.00000 88 4XY -0.00000 -0.00004 0.00000 -0.00000 0.00000 89 4XZ 0.00000 0.00018 0.00000 0.00000 0.00000 90 4YZ 0.00022 0.00000 0.00005 0.00015 -0.00000 91 7 H 1S 0.00012 0.00000 0.00016 0.00008 -0.00000 92 2S 0.00187 0.00000 0.00250 0.00081 -0.00000 93 8 O 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 95 2PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 96 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 97 2PZ -0.00000 -0.00000 -0.00000 -0.00001 0.00000 98 3S 0.00002 0.00000 0.00000 0.00014 -0.00000 99 3PX -0.00000 0.00016 0.00000 -0.00000 0.00000 100 3PY -0.00000 0.00000 0.00005 -0.00000 0.00000 101 3PZ -0.00006 -0.00000 -0.00000 -0.00020 0.00000 102 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 4ZZ -0.00000 0.00000 -0.00000 -0.00001 0.00000 105 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 107 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 108 9 H 1S 0.00012 0.00000 0.00016 0.00008 -0.00000 109 2S 0.00187 0.00000 0.00250 0.00081 -0.00000 110 10 H 1S -0.00402 -0.00000 -0.00308 -0.00020 0.00000 111 2S -0.01580 -0.00000 -0.01632 -0.00051 0.00011 112 11 H 1S 0.03362 0.00000 0.00000 0.03196 -0.00073 113 2S 0.02015 0.00000 0.00000 0.03280 -0.00102 114 12 H 1S -0.00402 0.00000 -0.00308 -0.00020 0.00000 115 2S -0.01580 0.00000 -0.01632 -0.00051 0.00011 26 27 28 29 30 26 4YY 0.00118 27 4ZZ -0.00031 0.00178 28 4XY 0.00000 0.00000 0.00065 29 4XZ 0.00000 0.00000 0.00000 0.00018 30 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00102 31 3 C 1S -0.00012 0.00001 0.00000 0.00000 -0.00015 32 2S 0.00155 -0.00028 0.00000 0.00000 0.00172 33 2PX 0.00000 0.00000 0.00145 0.00040 0.00000 34 2PY -0.00092 -0.00014 0.00000 0.00000 0.00234 35 2PZ 0.00184 -0.00038 0.00000 -0.00000 -0.00004 36 3S 0.00220 -0.00114 -0.00000 0.00000 0.00070 37 3PX 0.00000 0.00000 0.00111 0.00026 0.00000 38 3PY -0.00014 -0.00062 -0.00000 0.00000 0.00007 39 3PZ 0.00074 -0.00053 -0.00000 0.00000 -0.00008 40 4XX -0.00003 0.00000 0.00000 0.00000 -0.00003 41 4YY 0.00014 -0.00020 0.00000 0.00000 -0.00013 42 4ZZ -0.00013 0.00004 0.00000 0.00000 0.00001 43 4XY 0.00000 0.00000 -0.00002 0.00002 0.00000 44 4XZ 0.00000 0.00000 -0.00005 -0.00000 0.00000 45 4YZ -0.00014 0.00002 0.00000 0.00000 0.00004 46 4 C 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 47 2S -0.00001 0.00003 -0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 49 2PY -0.00000 0.00001 0.00000 0.00000 0.00000 50 2PZ -0.00002 0.00011 0.00000 0.00000 0.00007 51 3S -0.00013 0.00028 -0.00000 0.00000 0.00007 52 3PX 0.00000 0.00000 0.00014 0.00008 0.00000 53 3PY 0.00002 -0.00011 -0.00000 0.00000 0.00002 54 3PZ -0.00018 0.00044 0.00000 -0.00000 0.00010 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 C 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 62 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 67 3PX -0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00000 -0.00000 -0.00002 69 3PZ -0.00003 0.00019 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 71 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 72 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 73 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 74 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 76 6 C 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 77 2S -0.00001 0.00003 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 79 2PY -0.00000 0.00001 0.00000 0.00000 0.00000 80 2PZ -0.00002 0.00011 0.00000 0.00000 0.00007 81 3S -0.00013 0.00028 0.00000 0.00000 0.00007 82 3PX 0.00000 0.00000 0.00014 0.00008 -0.00000 83 3PY 0.00002 -0.00011 -0.00000 0.00000 0.00002 84 3PZ -0.00018 0.00044 0.00000 0.00000 0.00010 85 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 86 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 92 2S 0.00000 -0.00002 0.00000 -0.00000 0.00000 93 8 O 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 94 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 95 2PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 96 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 97 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 98 3S -0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 100 3PY -0.00000 -0.00000 0.00000 0.00000 0.00000 101 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 102 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 104 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 105 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 106 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 107 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 108 9 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 109 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 110 10 H 1S 0.00011 -0.00001 0.00000 0.00000 -0.00001 111 2S 0.00089 -0.00039 0.00000 0.00000 -0.00007 112 11 H 1S -0.00124 0.00739 -0.00000 -0.00000 -0.00000 113 2S -0.00405 0.00790 -0.00000 -0.00000 -0.00000 114 12 H 1S 0.00011 -0.00001 0.00000 0.00000 -0.00001 115 2S 0.00089 -0.00039 0.00000 -0.00000 -0.00007 31 32 33 34 35 31 3 C 1S 2.05288 32 2S -0.01384 0.32654 33 2PX 0.00000 0.00000 0.33051 34 2PY 0.00000 0.00000 -0.00000 0.40673 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.42121 36 3S -0.03211 0.21851 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13433 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05771 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08315 40 4XX -0.00086 -0.01171 0.00000 0.00000 0.00000 41 4YY -0.00151 0.00014 0.00000 0.00000 0.00000 42 4ZZ -0.00138 -0.00161 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 -0.00058 0.00000 0.00000 -0.00287 47 2S -0.00056 0.01159 0.00000 0.00000 0.04239 48 2PX 0.00000 0.00000 0.02285 0.00000 0.00000 49 2PY -0.00000 -0.00000 -0.00000 0.00204 0.00001 50 2PZ -0.00296 0.04300 0.00000 0.00002 0.09866 51 3S 0.00078 0.00313 0.00000 -0.00008 0.02095 52 3PX -0.00000 0.00000 0.03431 0.00000 0.00000 53 3PY 0.00001 -0.00001 0.00000 0.00905 -0.00014 54 3PZ -0.00102 0.01688 0.00000 0.00003 0.01258 55 4XX 0.00000 -0.00037 0.00000 0.00000 -0.00082 56 4YY 0.00000 -0.00059 0.00000 0.00000 -0.00148 57 4ZZ -0.00027 0.00352 0.00000 -0.00000 0.00204 58 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00000 0.00198 0.00000 -0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00203 0.00000 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00007 0.00000 -0.00004 -0.00024 63 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00009 0.00000 -0.00003 -0.00021 65 2PZ 0.00000 -0.00016 0.00000 -0.00007 -0.00043 66 3S -0.00001 -0.00062 0.00000 -0.00150 -0.00176 67 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 68 3PY 0.00001 -0.00048 0.00000 -0.00038 -0.00039 69 3PZ -0.00020 0.00176 0.00000 -0.00083 0.00450 70 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 71 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00002 72 4ZZ -0.00000 0.00002 0.00000 0.00000 0.00009 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 77 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00000 78 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 79 2PY 0.00000 -0.00002 0.00000 -0.00003 -0.00003 80 2PZ 0.00000 -0.00001 0.00000 -0.00005 0.00001 81 3S 0.00004 -0.00061 0.00000 -0.00144 0.00017 82 3PX 0.00000 0.00000 -0.00141 0.00000 0.00000 83 3PY 0.00008 -0.00102 0.00000 -0.00054 -0.00042 84 3PZ 0.00004 -0.00057 0.00000 -0.00076 0.00008 85 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 86 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 87 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00000 0.00000 -0.00000 93 8 O 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 94 2S -0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 96 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 97 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00000 0.00000 0.00000 0.00000 0.00002 99 3PX 0.00000 0.00000 -0.00000 0.00000 0.00000 100 3PY -0.00000 0.00001 0.00000 0.00000 0.00002 101 3PZ -0.00000 0.00001 0.00000 0.00000 0.00006 102 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 103 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 104 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 107 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 108 9 H 1S 0.00000 -0.00019 0.00000 -0.00013 -0.00062 109 2S 0.00024 -0.00324 0.00000 -0.00245 -0.00927 110 10 H 1S -0.00184 0.02919 0.00000 0.07333 0.02350 111 2S -0.00123 0.01206 0.00000 0.05830 0.01831 112 11 H 1S 0.00000 -0.00017 0.00000 -0.00022 -0.00047 113 2S 0.00024 -0.00351 0.00000 -0.00357 -0.00883 114 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00001 0.00020 0.00000 0.00058 0.00003 36 37 38 39 40 36 3S 0.30310 37 3PX 0.00000 0.16983 38 3PY 0.00000 0.00000 0.03231 39 3PZ 0.00000 0.00000 0.00000 0.07439 40 4XX -0.00779 0.00000 0.00000 0.00000 0.00096 41 4YY 0.00033 0.00000 0.00000 0.00000 0.00001 42 4ZZ -0.00134 0.00000 0.00000 0.00000 0.00008 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 0.00079 0.00000 -0.00001 -0.00054 0.00000 47 2S 0.00197 0.00000 0.00003 0.01350 -0.00033 48 2PX 0.00000 0.03742 0.00000 0.00000 0.00000 49 2PY 0.00008 0.00000 0.00768 -0.00002 -0.00000 50 2PZ 0.04802 0.00000 0.00009 0.02171 -0.00090 51 3S -0.06222 0.00000 -0.00008 -0.03002 -0.00030 52 3PX 0.00000 0.06201 0.00000 0.00000 0.00000 53 3PY -0.00004 -0.00000 0.00997 -0.00014 -0.00000 54 3PZ 0.00322 0.00000 0.00006 0.00082 -0.00052 55 4XX -0.00039 0.00000 -0.00000 -0.00041 0.00002 56 4YY -0.00244 0.00000 -0.00000 -0.00210 0.00001 57 4ZZ 0.00441 0.00000 0.00000 0.00127 -0.00007 58 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00138 -0.00000 -0.00000 0.00000 60 4YZ -0.00001 -0.00000 0.00026 -0.00000 0.00000 61 5 C 1S -0.00012 0.00000 -0.00014 -0.00003 -0.00000 62 2S 0.00080 0.00000 0.00135 -0.00116 0.00000 63 2PX 0.00000 -0.00039 0.00000 0.00000 0.00000 64 2PY -0.00007 0.00000 0.00010 0.00018 0.00000 65 2PZ -0.00475 0.00000 0.00029 -0.00525 -0.00000 66 3S 0.00431 0.00000 0.00112 -0.00209 0.00001 67 3PX 0.00000 -0.00200 0.00000 0.00000 0.00000 68 3PY 0.00092 0.00000 0.00023 0.00366 -0.00000 69 3PZ 0.00912 0.00000 0.00017 0.00591 -0.00005 70 4XX -0.00007 0.00000 -0.00003 -0.00008 0.00000 71 4YY -0.00026 0.00000 -0.00001 -0.00036 0.00000 72 4ZZ 0.00026 0.00000 -0.00011 0.00050 -0.00000 73 4XY 0.00000 0.00011 -0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00011 0.00000 0.00000 0.00000 75 4YZ -0.00020 0.00000 0.00004 -0.00035 -0.00000 76 6 C 1S 0.00004 0.00000 0.00010 -0.00000 -0.00000 77 2S -0.00065 0.00000 -0.00136 0.00014 0.00000 78 2PX 0.00000 -0.00139 0.00000 0.00000 0.00000 79 2PY -0.00070 0.00000 0.00001 -0.00031 -0.00000 80 2PZ -0.00078 0.00000 -0.00072 0.00006 0.00000 81 3S -0.00232 0.00000 -0.00793 0.00376 0.00001 82 3PX 0.00000 -0.00732 0.00000 0.00000 0.00000 83 3PY -0.00564 0.00000 -0.00073 -0.00091 0.00001 84 3PZ -0.00149 0.00000 -0.00134 0.00011 0.00001 85 4XX 0.00002 0.00000 0.00002 -0.00000 0.00000 86 4YY 0.00003 0.00000 0.00009 -0.00006 -0.00000 87 4ZZ -0.00000 0.00000 -0.00001 0.00002 0.00000 88 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 90 4YZ -0.00001 0.00000 -0.00003 0.00003 -0.00000 91 7 H 1S 0.00001 -0.00000 -0.00000 0.00001 0.00000 92 2S -0.00008 0.00000 0.00017 -0.00013 0.00000 93 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00000 0.00000 -0.00001 0.00001 0.00000 95 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2PY 0.00005 0.00000 -0.00000 0.00016 -0.00000 97 2PZ 0.00010 0.00000 0.00002 0.00019 0.00000 98 3S -0.00009 0.00000 -0.00016 0.00021 -0.00000 99 3PX 0.00000 -0.00019 0.00000 0.00000 0.00000 100 3PY 0.00075 0.00000 -0.00001 0.00177 -0.00000 101 3PZ 0.00134 0.00000 0.00018 0.00196 -0.00000 102 4XX -0.00000 0.00000 -0.00000 -0.00000 0.00000 103 4YY -0.00000 0.00000 0.00000 -0.00001 0.00000 104 4ZZ 0.00002 0.00000 0.00001 0.00003 0.00000 105 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 106 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00001 0.00000 -0.00000 0.00002 -0.00000 108 9 H 1S -0.00602 0.00000 0.00055 -0.00522 0.00000 109 2S -0.01976 0.00000 0.00052 -0.01376 0.00010 110 10 H 1S 0.02927 0.00000 0.02542 0.01007 -0.00072 111 2S 0.00390 0.00000 0.02674 0.01165 -0.00091 112 11 H 1S -0.00379 0.00000 -0.00166 -0.00061 0.00000 113 2S -0.01519 0.00000 -0.00639 -0.00729 0.00010 114 12 H 1S 0.00012 0.00000 0.00016 0.00004 -0.00000 115 2S 0.00223 0.00000 0.00206 0.00040 -0.00000 41 42 43 44 45 41 4YY 0.00137 42 4ZZ -0.00019 0.00092 43 4XY -0.00000 0.00000 0.00037 44 4XZ 0.00000 0.00000 0.00000 0.00090 45 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00158 46 4 C 1S 0.00000 -0.00026 0.00000 0.00000 -0.00000 47 2S -0.00061 0.00327 0.00000 0.00000 -0.00000 48 2PX 0.00000 0.00000 0.00001 0.00258 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00217 50 2PZ -0.00149 0.00202 -0.00000 0.00000 -0.00000 51 3S -0.00169 0.00341 0.00000 0.00000 -0.00000 52 3PX 0.00000 0.00000 0.00001 0.00214 0.00000 53 3PY 0.00000 -0.00000 0.00000 0.00000 0.00056 54 3PZ -0.00139 0.00064 0.00000 0.00000 0.00000 55 4XX 0.00001 -0.00006 0.00000 0.00000 -0.00000 56 4YY 0.00003 -0.00002 0.00000 0.00000 -0.00000 57 4ZZ -0.00002 -0.00001 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 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00035 61 5 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00002 63 2PX 0.00000 0.00000 -0.00000 0.00001 0.00000 64 2PY 0.00000 0.00002 0.00000 0.00000 0.00003 65 2PZ 0.00000 0.00002 0.00000 0.00000 0.00005 66 3S 0.00003 0.00008 -0.00000 0.00000 0.00014 67 3PX 0.00000 0.00000 -0.00002 0.00010 0.00000 68 3PY 0.00006 -0.00001 -0.00000 0.00000 0.00002 69 3PZ -0.00019 0.00017 -0.00000 0.00000 0.00011 70 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 72 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 73 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 77 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 78 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00000 0.00001 0.00000 0.00000 -0.00006 82 3PX 0.00000 0.00000 -0.00003 0.00005 0.00000 83 3PY 0.00012 -0.00006 0.00000 0.00000 -0.00004 84 3PZ -0.00006 0.00004 0.00000 0.00000 0.00003 85 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 88 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 90 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 93 8 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 94 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 95 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 96 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 97 2PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 98 3S -0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 -0.00000 0.00000 100 3PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 101 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 102 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 103 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 104 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 105 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 107 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00002 0.00000 0.00000 0.00008 109 2S 0.00021 -0.00018 -0.00000 0.00000 0.00047 110 10 H 1S 0.00382 -0.00085 0.00000 0.00000 0.00353 111 2S 0.00487 -0.00171 -0.00000 0.00000 0.00096 112 11 H 1S -0.00002 0.00007 0.00000 0.00000 0.00004 113 2S -0.00069 0.00100 0.00000 0.00000 0.00011 114 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00003 0.00000 0.00000 -0.00000 0.00001 46 47 48 49 50 46 4 C 1S 2.05326 47 2S -0.01352 0.31990 48 2PX 0.00000 0.00000 0.36126 49 2PY 0.00000 0.00000 -0.00000 0.40244 50 2PZ 0.00000 0.00000 0.00000 -0.00000 0.41164 51 3S -0.03608 0.25122 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.16333 -0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00000 0.08159 -0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00000 0.05689 55 4XX -0.00090 -0.01108 0.00000 0.00000 0.00000 56 4YY -0.00153 0.00022 0.00000 0.00000 0.00000 57 4ZZ -0.00140 -0.00114 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 C 1S 0.00000 -0.00038 -0.00000 -0.00142 -0.00059 62 2S -0.00037 0.00885 0.00000 0.02459 0.01094 63 2PX -0.00000 0.00000 0.01284 0.00000 0.00000 64 2PY -0.00154 0.02572 0.00000 0.03962 0.02604 65 2PZ -0.00056 0.00835 0.00000 0.02393 0.00215 66 3S 0.00005 0.00852 0.00000 0.02070 0.00716 67 3PX 0.00000 0.00000 0.01449 0.00000 -0.00000 68 3PY 0.00045 -0.00008 0.00000 -0.00052 0.00239 69 3PZ 0.00005 0.00401 0.00000 0.00788 0.00343 70 4XX 0.00000 -0.00025 0.00000 -0.00039 -0.00009 71 4YY -0.00009 0.00132 -0.00000 -0.00090 0.00189 72 4ZZ 0.00001 -0.00028 -0.00000 -0.00031 -0.00049 73 4XY -0.00000 0.00000 0.00097 0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00127 0.00000 -0.00000 75 4YZ -0.00019 0.00253 0.00000 0.00342 0.00049 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 77 2S 0.00000 -0.00013 -0.00000 -0.00044 0.00000 78 2PX 0.00000 -0.00000 0.00010 0.00000 0.00000 79 2PY 0.00000 -0.00044 0.00000 -0.00114 0.00000 80 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00002 81 3S 0.00016 -0.00379 -0.00000 -0.00938 0.00000 82 3PX 0.00000 -0.00000 0.00224 0.00000 0.00000 83 3PY 0.00012 -0.00303 0.00000 -0.00609 0.00000 84 3PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00063 85 4XX -0.00000 0.00000 0.00000 -0.00000 0.00000 86 4YY -0.00000 0.00003 0.00000 0.00019 0.00000 87 4ZZ 0.00000 -0.00000 0.00000 -0.00001 0.00000 88 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 89 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00020 0.00000 0.00063 0.00005 93 8 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00001 -0.00000 -0.00001 -0.00005 95 2PX 0.00000 -0.00000 -0.00004 -0.00000 -0.00000 96 2PY 0.00000 -0.00006 -0.00000 -0.00006 -0.00016 97 2PZ 0.00000 -0.00004 0.00000 -0.00009 -0.00014 98 3S 0.00000 -0.00012 0.00000 0.00024 -0.00236 99 3PX 0.00000 -0.00000 -0.00186 -0.00000 0.00000 100 3PY 0.00009 -0.00222 -0.00000 -0.00086 -0.00363 101 3PZ 0.00004 -0.00082 0.00000 -0.00107 -0.00305 102 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 103 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00002 104 4ZZ 0.00000 -0.00001 0.00000 -0.00000 0.00003 105 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 107 4YZ -0.00000 0.00000 0.00000 0.00002 0.00002 108 9 H 1S -0.00192 0.03007 0.00000 0.07268 0.02394 109 2S -0.00106 0.01057 0.00000 0.05948 0.01619 110 10 H 1S 0.00000 -0.00020 -0.00000 -0.00014 -0.00061 111 2S 0.00026 -0.00367 -0.00000 -0.00277 -0.01008 112 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00000 0.00016 0.00000 0.00002 0.00051 114 12 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 -0.00000 -0.00001 0.00001 51 52 53 54 55 51 3S 0.48602 52 3PX 0.00000 0.23454 53 3PY 0.00000 -0.00000 0.07409 54 3PZ 0.00000 0.00000 -0.00000 0.05496 55 4XX -0.00811 0.00000 0.00000 0.00000 0.00090 56 4YY 0.00158 0.00000 0.00000 0.00000 0.00001 57 4ZZ -0.00358 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 C 1S 0.00143 0.00000 0.00131 -0.00157 0.00000 62 2S -0.00210 0.00000 0.00078 0.01119 -0.00022 63 2PX 0.00000 0.02372 0.00000 0.00000 0.00000 64 2PY 0.03843 0.00000 0.00719 0.02251 -0.00045 65 2PZ 0.01910 0.00000 0.01892 0.00226 -0.00025 66 3S -0.01579 -0.00000 -0.00455 0.00884 -0.00035 67 3PX -0.00000 0.02529 0.00000 -0.00000 -0.00000 68 3PY -0.01796 0.00000 0.00034 0.00422 -0.00009 69 3PZ -0.00864 -0.00000 -0.00382 -0.00057 -0.00016 70 4XX 0.00025 -0.00000 0.00047 -0.00044 0.00001 71 4YY 0.00335 0.00000 0.00062 -0.00012 -0.00003 72 4ZZ -0.00117 -0.00000 -0.00060 -0.00027 0.00001 73 4XY 0.00000 0.00078 0.00000 -0.00000 0.00000 74 4XZ 0.00000 0.00134 0.00000 -0.00000 0.00000 75 4YZ 0.00282 0.00000 0.00028 -0.00009 -0.00004 76 6 C 1S 0.00016 0.00000 0.00012 -0.00000 -0.00000 77 2S -0.00379 0.00000 -0.00303 -0.00000 0.00000 78 2PX 0.00000 0.00224 0.00000 0.00000 -0.00000 79 2PY -0.00938 0.00000 -0.00609 -0.00000 -0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00063 0.00000 81 3S -0.03124 -0.00000 -0.01194 0.00000 0.00003 82 3PX -0.00000 0.01201 0.00000 0.00000 -0.00000 83 3PY -0.01194 0.00000 -0.00136 0.00000 -0.00000 84 3PZ -0.00000 0.00000 -0.00000 -0.00377 0.00000 85 4XX 0.00003 0.00000 -0.00000 0.00000 0.00000 86 4YY 0.00048 0.00000 0.00086 0.00000 -0.00000 87 4ZZ -0.00007 0.00000 -0.00030 0.00000 0.00000 88 4XY -0.00000 0.00018 -0.00000 -0.00000 0.00000 89 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00000 91 7 H 1S 0.00011 0.00000 0.00024 0.00005 0.00000 92 2S 0.00415 0.00000 0.00465 0.00053 -0.00000 93 8 O 1S -0.00003 -0.00000 -0.00010 0.00007 -0.00000 94 2S -0.00008 0.00000 0.00092 -0.00032 0.00000 95 2PX -0.00000 -0.00234 -0.00000 0.00000 0.00000 96 2PY -0.00540 -0.00000 -0.00032 0.00210 0.00000 97 2PZ -0.00426 0.00000 -0.00469 0.00276 0.00000 98 3S 0.00307 0.00000 0.00571 -0.00558 0.00000 99 3PX -0.00000 -0.01366 -0.00000 0.00000 -0.00000 100 3PY -0.02795 -0.00000 -0.00030 0.00620 0.00002 101 3PZ -0.01757 0.00000 -0.01376 0.00626 0.00003 102 4XX 0.00003 -0.00000 0.00001 -0.00003 0.00000 103 4YY 0.00008 0.00000 0.00001 0.00000 0.00000 104 4ZZ -0.00070 -0.00000 -0.00073 0.00060 0.00000 105 4XY 0.00000 0.00001 -0.00000 0.00000 0.00000 106 4XZ -0.00000 -0.00008 -0.00000 0.00000 0.00000 107 4YZ -0.00026 -0.00000 0.00002 0.00032 -0.00000 108 9 H 1S 0.03677 0.00000 0.03024 -0.00001 -0.00070 109 2S -0.00770 0.00000 0.03390 -0.00351 -0.00091 110 10 H 1S -0.00269 -0.00000 -0.00010 -0.00214 0.00000 111 2S -0.00487 -0.00000 -0.00280 -0.01089 0.00012 112 11 H 1S 0.00010 -0.00000 -0.00003 0.00023 -0.00000 113 2S 0.00161 -0.00000 -0.00038 0.00286 -0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 115 2S -0.00021 0.00000 0.00012 0.00026 0.00000 56 57 58 59 60 56 4YY 0.00127 57 4ZZ -0.00016 0.00089 58 4XY 0.00000 0.00000 0.00020 59 4XZ -0.00000 0.00000 -0.00000 0.00053 60 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00149 61 5 C 1S -0.00008 -0.00000 -0.00000 0.00000 -0.00012 62 2S 0.00145 -0.00021 0.00000 0.00000 0.00163 63 2PX 0.00000 -0.00000 0.00082 0.00037 0.00000 64 2PY -0.00076 -0.00014 0.00000 0.00000 0.00211 65 2PZ 0.00177 -0.00041 0.00000 -0.00000 0.00006 66 3S 0.00112 -0.00024 0.00000 0.00000 0.00075 67 3PX 0.00000 -0.00000 0.00049 0.00027 0.00000 68 3PY 0.00013 0.00003 0.00000 0.00000 0.00005 69 3PZ -0.00047 0.00032 -0.00000 0.00000 -0.00018 70 4XX -0.00002 -0.00001 0.00000 -0.00000 -0.00004 71 4YY 0.00011 -0.00014 0.00000 0.00000 -0.00016 72 4ZZ -0.00015 0.00003 -0.00000 0.00000 0.00001 73 4XY 0.00000 -0.00000 -0.00001 -0.00004 -0.00000 74 4XZ -0.00000 0.00000 0.00001 -0.00001 -0.00000 75 4YZ -0.00010 -0.00002 0.00000 -0.00000 0.00005 76 6 C 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 77 2S 0.00003 -0.00000 0.00000 -0.00000 0.00000 78 2PX 0.00000 -0.00000 0.00002 -0.00000 -0.00000 79 2PY 0.00019 -0.00001 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 81 3S 0.00048 -0.00007 0.00000 -0.00000 0.00000 82 3PX 0.00000 -0.00000 0.00018 -0.00000 -0.00000 83 3PY 0.00086 -0.00030 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 85 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 86 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 87 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 88 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 91 7 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 92 2S -0.00003 -0.00000 -0.00000 0.00000 0.00000 93 8 O 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 94 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY -0.00000 0.00001 0.00000 0.00000 0.00000 97 2PZ -0.00000 0.00002 -0.00000 0.00000 0.00001 98 3S -0.00002 0.00008 -0.00000 0.00000 -0.00000 99 3PX -0.00000 0.00000 0.00002 0.00009 0.00000 100 3PY -0.00001 0.00026 0.00000 0.00000 0.00003 101 3PZ -0.00023 0.00047 0.00000 0.00000 0.00022 102 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 103 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 104 4ZZ -0.00000 0.00001 -0.00000 0.00000 0.00001 105 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 106 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 107 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00369 -0.00085 0.00000 0.00000 0.00338 109 2S 0.00469 -0.00166 0.00000 -0.00000 0.00092 110 10 H 1S 0.00000 0.00003 0.00000 0.00000 0.00008 111 2S 0.00019 -0.00015 -0.00000 0.00000 0.00046 112 11 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 113 2S -0.00001 -0.00000 0.00000 0.00000 -0.00001 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05288 62 2S -0.01469 0.34456 63 2PX 0.00000 0.00000 0.29428 64 2PY 0.00000 0.00000 0.00000 0.41739 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.41292 66 3S -0.02852 0.20335 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09562 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.01828 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02586 70 4XX -0.00074 -0.01334 0.00000 0.00000 0.00000 71 4YY -0.00107 -0.00648 0.00000 0.00000 0.00000 72 4ZZ -0.00119 -0.00287 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00037 0.00000 -0.00154 -0.00056 77 2S -0.00038 0.00885 0.00000 0.02572 0.00835 78 2PX 0.00000 0.00000 0.01284 0.00000 0.00000 79 2PY -0.00142 0.02459 0.00000 0.03962 0.02393 80 2PZ -0.00059 0.01094 0.00000 0.02604 0.00215 81 3S 0.00143 -0.00210 0.00000 0.03843 0.01910 82 3PX 0.00000 0.00000 0.02372 0.00000 0.00000 83 3PY 0.00131 0.00078 0.00000 0.00719 0.01892 84 3PZ -0.00157 0.01119 0.00000 0.02251 0.00226 85 4XX 0.00000 -0.00022 0.00000 -0.00045 -0.00025 86 4YY -0.00008 0.00145 0.00000 -0.00076 0.00177 87 4ZZ -0.00000 -0.00021 0.00000 -0.00014 -0.00041 88 4XY 0.00000 0.00000 0.00082 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00037 0.00000 0.00000 90 4YZ -0.00012 0.00163 0.00000 0.00211 0.00006 91 7 H 1S 0.00000 -0.00016 -0.00000 -0.00068 -0.00002 92 2S 0.00034 -0.00486 -0.00000 -0.01276 0.00018 93 8 O 1S 0.00000 -0.00020 -0.00000 -0.00000 -0.00159 94 2S -0.00010 0.00334 0.00000 0.00000 0.02438 95 2PX -0.00000 0.00000 0.01684 0.00000 0.00000 96 2PY -0.00000 0.00000 0.00000 0.00439 0.00000 97 2PZ -0.00136 0.03689 0.00000 0.00000 0.09641 98 3S -0.00095 -0.00981 0.00000 0.00000 0.01437 99 3PX -0.00000 0.00000 0.03573 0.00000 0.00000 100 3PY -0.00000 0.00000 0.00000 0.00592 -0.00000 101 3PZ -0.00872 0.06544 0.00000 -0.00000 0.06722 102 4XX 0.00001 -0.00048 0.00000 -0.00000 -0.00065 103 4YY 0.00001 -0.00049 -0.00000 0.00000 -0.00086 104 4ZZ -0.00070 0.00744 0.00000 0.00000 0.00982 105 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 -0.00000 0.00372 0.00000 -0.00000 107 4YZ -0.00000 0.00000 0.00000 0.00282 -0.00000 108 9 H 1S 0.00000 -0.00016 0.00000 -0.00068 -0.00002 109 2S 0.00034 -0.00486 0.00000 -0.01276 0.00018 110 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00000 0.00014 0.00000 0.00026 0.00021 112 11 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00001 0.00000 0.00000 0.00001 114 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00000 0.00014 0.00000 0.00026 0.00021 66 67 68 69 70 66 3S 0.22185 67 3PX 0.00000 0.09825 68 3PY 0.00000 0.00000 0.01951 69 3PZ 0.00000 0.00000 0.00000 0.04615 70 4XX -0.00735 0.00000 0.00000 0.00000 0.00134 71 4YY -0.00358 0.00000 0.00000 0.00000 0.00034 72 4ZZ -0.00367 0.00000 0.00000 0.00000 -0.00009 73 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00005 0.00000 0.00045 0.00005 0.00000 77 2S 0.00852 0.00000 -0.00008 0.00401 -0.00025 78 2PX 0.00000 0.01449 0.00000 0.00000 0.00000 79 2PY 0.02070 0.00000 -0.00052 0.00788 -0.00039 80 2PZ 0.00716 0.00000 0.00239 0.00343 -0.00009 81 3S -0.01579 0.00000 -0.01796 -0.00864 0.00025 82 3PX 0.00000 0.02529 0.00000 0.00000 0.00000 83 3PY -0.00455 0.00000 0.00034 -0.00382 0.00047 84 3PZ 0.00884 0.00000 0.00422 -0.00057 -0.00044 85 4XX -0.00035 0.00000 -0.00009 -0.00016 0.00001 86 4YY 0.00112 0.00000 0.00013 -0.00047 -0.00002 87 4ZZ -0.00024 0.00000 0.00003 0.00032 -0.00001 88 4XY -0.00000 0.00049 -0.00000 -0.00000 0.00000 89 4XZ 0.00000 0.00027 0.00000 -0.00000 0.00000 90 4YZ 0.00075 0.00000 0.00005 -0.00018 -0.00004 91 7 H 1S -0.00249 0.00000 0.00064 -0.00074 0.00000 92 2S -0.01483 0.00000 0.00334 -0.00229 0.00017 93 8 O 1S 0.00156 -0.00000 -0.00000 -0.00113 0.00000 94 2S -0.02041 -0.00000 -0.00000 -0.00041 -0.00036 95 2PX 0.00000 0.02346 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.01396 0.00000 -0.00000 97 2PZ 0.02775 0.00000 0.00000 -0.01096 -0.00097 98 3S -0.07288 0.00000 0.00000 0.00539 -0.00137 99 3PX 0.00000 0.05386 0.00000 0.00000 -0.00000 100 3PY 0.00000 0.00000 0.03586 0.00000 -0.00000 101 3PZ 0.06036 0.00000 0.00000 -0.00700 -0.00366 102 4XX -0.00041 -0.00000 0.00000 0.00082 0.00004 103 4YY -0.00033 0.00000 -0.00000 0.00111 0.00002 104 4ZZ 0.00693 0.00000 -0.00000 -0.00330 -0.00023 105 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 106 4XZ 0.00000 0.00180 -0.00000 -0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00071 -0.00000 -0.00000 108 9 H 1S -0.00249 0.00000 0.00064 -0.00074 0.00000 109 2S -0.01483 0.00000 0.00334 -0.00229 0.00017 110 10 H 1S 0.00008 0.00000 0.00011 -0.00000 0.00000 111 2S 0.00141 0.00000 0.00113 -0.00020 -0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00000 113 2S 0.00011 0.00000 0.00000 0.00050 -0.00000 114 12 H 1S 0.00008 0.00000 0.00011 -0.00000 0.00000 115 2S 0.00141 0.00000 0.00113 -0.00020 -0.00000 71 72 73 74 75 71 4YY 0.00202 72 4ZZ -0.00041 0.00209 73 4XY 0.00000 0.00000 0.00048 74 4XZ 0.00000 0.00000 0.00000 0.00280 75 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00454 76 6 C 1S -0.00009 0.00001 0.00000 0.00000 -0.00019 77 2S 0.00132 -0.00028 0.00000 0.00000 0.00253 78 2PX 0.00000 0.00000 0.00097 0.00127 0.00000 79 2PY -0.00090 -0.00031 0.00000 0.00000 0.00342 80 2PZ 0.00189 -0.00049 0.00000 0.00000 0.00049 81 3S 0.00335 -0.00117 -0.00000 0.00000 0.00282 82 3PX 0.00000 0.00000 0.00078 0.00134 0.00000 83 3PY 0.00062 -0.00060 -0.00000 0.00000 0.00028 84 3PZ -0.00012 -0.00027 -0.00000 -0.00000 -0.00009 85 4XX -0.00003 0.00001 0.00000 0.00000 -0.00004 86 4YY 0.00011 -0.00015 0.00000 0.00000 -0.00010 87 4ZZ -0.00014 0.00003 0.00000 0.00000 -0.00002 88 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 89 4XZ 0.00000 0.00000 -0.00004 -0.00001 -0.00000 90 4YZ -0.00016 0.00001 0.00000 0.00000 0.00005 91 7 H 1S 0.00012 -0.00001 0.00000 -0.00000 -0.00001 92 2S 0.00109 -0.00027 0.00000 0.00000 -0.00016 93 8 O 1S 0.00000 -0.00061 0.00000 0.00000 -0.00000 94 2S -0.00058 0.00759 0.00000 -0.00000 0.00000 95 2PX -0.00000 0.00000 0.00000 0.00561 0.00000 96 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00728 97 2PZ -0.00126 0.00173 0.00000 -0.00000 -0.00000 98 3S -0.00295 0.01203 0.00000 -0.00000 0.00000 99 3PX -0.00000 0.00000 0.00000 0.00702 0.00000 100 3PY -0.00000 0.00000 0.00000 -0.00000 0.00912 101 3PZ -0.00500 0.00112 -0.00000 -0.00000 -0.00000 102 4XX 0.00002 -0.00010 -0.00000 0.00000 0.00000 103 4YY 0.00007 -0.00015 0.00000 0.00000 -0.00000 104 4ZZ -0.00022 -0.00009 -0.00000 0.00000 -0.00000 105 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00056 0.00000 107 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00049 108 9 H 1S 0.00012 -0.00001 0.00000 0.00000 -0.00001 109 2S 0.00109 -0.00027 0.00000 -0.00000 -0.00016 110 10 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00002 0.00000 0.00000 0.00002 112 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00002 -0.00000 0.00000 0.00002 76 77 78 79 80 76 6 C 1S 2.05326 77 2S -0.01352 0.31990 78 2PX 0.00000 0.00000 0.36126 79 2PY 0.00000 0.00000 0.00000 0.40244 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.41164 81 3S -0.03608 0.25122 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.16333 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.08159 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.05689 85 4XX -0.00090 -0.01108 0.00000 0.00000 0.00000 86 4YY -0.00153 0.00022 0.00000 0.00000 0.00000 87 4ZZ -0.00140 -0.00114 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00192 0.03007 0.00000 0.07268 0.02394 92 2S -0.00106 0.01057 0.00000 0.05948 0.01619 93 8 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00001 0.00000 -0.00001 -0.00005 95 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 96 2PY 0.00000 -0.00006 0.00000 -0.00006 -0.00016 97 2PZ 0.00000 -0.00004 0.00000 -0.00009 -0.00014 98 3S 0.00000 -0.00012 0.00000 0.00024 -0.00236 99 3PX 0.00000 0.00000 -0.00186 0.00000 0.00000 100 3PY 0.00009 -0.00222 0.00000 -0.00086 -0.00363 101 3PZ 0.00004 -0.00082 0.00000 -0.00107 -0.00305 102 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 103 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00002 104 4ZZ 0.00000 -0.00001 0.00000 -0.00000 0.00003 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 107 4YZ -0.00000 0.00000 0.00000 0.00002 0.00002 108 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00001 0.00020 0.00000 0.00063 0.00005 110 10 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00001 0.00000 -0.00001 0.00001 112 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00000 0.00016 0.00000 0.00002 0.00051 114 12 H 1S 0.00000 -0.00020 0.00000 -0.00014 -0.00061 115 2S 0.00026 -0.00367 0.00000 -0.00277 -0.01008 81 82 83 84 85 81 3S 0.48602 82 3PX 0.00000 0.23454 83 3PY 0.00000 0.00000 0.07409 84 3PZ 0.00000 0.00000 0.00000 0.05496 85 4XX -0.00811 0.00000 0.00000 0.00000 0.00090 86 4YY 0.00158 0.00000 0.00000 0.00000 0.00001 87 4ZZ -0.00358 0.00000 0.00000 0.00000 0.00006 88 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03677 0.00000 0.03024 -0.00001 -0.00070 92 2S -0.00770 0.00000 0.03390 -0.00351 -0.00091 93 8 O 1S -0.00003 0.00000 -0.00010 0.00007 -0.00000 94 2S -0.00008 0.00000 0.00092 -0.00032 0.00000 95 2PX 0.00000 -0.00234 0.00000 0.00000 0.00000 96 2PY -0.00540 0.00000 -0.00032 0.00210 0.00000 97 2PZ -0.00426 0.00000 -0.00469 0.00276 0.00000 98 3S 0.00307 0.00000 0.00571 -0.00558 0.00000 99 3PX 0.00000 -0.01366 0.00000 0.00000 0.00000 100 3PY -0.02795 0.00000 -0.00030 0.00620 0.00002 101 3PZ -0.01757 0.00000 -0.01376 0.00626 0.00003 102 4XX 0.00003 0.00000 0.00001 -0.00003 0.00000 103 4YY 0.00008 0.00000 0.00001 0.00000 0.00000 104 4ZZ -0.00070 0.00000 -0.00073 0.00060 0.00000 105 4XY -0.00000 0.00001 -0.00000 -0.00000 0.00000 106 4XZ 0.00000 -0.00008 0.00000 0.00000 0.00000 107 4YZ -0.00026 0.00000 0.00002 0.00032 -0.00000 108 9 H 1S 0.00011 0.00000 0.00024 0.00005 0.00000 109 2S 0.00415 0.00000 0.00465 0.00053 -0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 111 2S -0.00021 0.00000 0.00012 0.00026 0.00000 112 11 H 1S 0.00010 0.00000 -0.00003 0.00023 -0.00000 113 2S 0.00161 0.00000 -0.00038 0.00286 -0.00000 114 12 H 1S -0.00269 0.00000 -0.00010 -0.00214 0.00000 115 2S -0.00487 0.00000 -0.00280 -0.01089 0.00012 86 87 88 89 90 86 4YY 0.00127 87 4ZZ -0.00016 0.00089 88 4XY -0.00000 0.00000 0.00020 89 4XZ 0.00000 0.00000 0.00000 0.00053 90 4YZ -0.00000 0.00000 0.00000 0.00000 0.00149 91 7 H 1S 0.00369 -0.00085 0.00000 0.00000 0.00338 92 2S 0.00469 -0.00166 -0.00000 0.00000 0.00092 93 8 O 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY -0.00000 0.00001 0.00000 0.00000 0.00000 97 2PZ -0.00000 0.00002 0.00000 0.00000 0.00001 98 3S -0.00002 0.00008 0.00000 0.00000 -0.00000 99 3PX 0.00000 0.00000 0.00002 0.00009 0.00000 100 3PY -0.00001 0.00026 -0.00000 0.00000 0.00003 101 3PZ -0.00023 0.00047 0.00000 0.00000 0.00022 102 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 103 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 104 4ZZ -0.00000 0.00001 0.00000 0.00000 0.00001 105 4XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00003 -0.00000 0.00000 -0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 113 2S -0.00001 -0.00000 0.00000 0.00000 -0.00001 114 12 H 1S 0.00000 0.00003 0.00000 0.00000 0.00008 115 2S 0.00019 -0.00015 0.00000 0.00000 0.00046 91 92 93 94 95 91 7 H 1S 0.21849 92 2S 0.13678 0.24338 93 8 O 1S 0.00000 -0.00002 2.07746 94 2S -0.00000 0.00025 -0.04123 0.48307 95 2PX -0.00000 0.00000 0.00000 0.00000 0.63889 96 2PY -0.00000 0.00114 0.00000 0.00000 0.00000 97 2PZ -0.00000 -0.00079 0.00000 0.00000 0.00000 98 3S -0.00016 0.00036 -0.04061 0.44547 0.00000 99 3PX -0.00000 0.00000 0.00000 0.00000 0.23552 100 3PY -0.00027 0.00712 0.00000 0.00000 -0.00000 101 3PZ -0.00025 -0.00441 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00002 -0.00041 -0.00518 0.00000 103 4YY 0.00000 0.00009 -0.00036 -0.00680 0.00000 104 4ZZ -0.00000 -0.00014 -0.00035 -0.00609 0.00000 105 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 106 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 107 4YZ -0.00000 -0.00001 -0.00000 -0.00000 0.00000 108 9 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 109 2S -0.00000 -0.00028 -0.00002 0.00025 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 111 2S 0.00000 0.00003 0.00000 -0.00000 -0.00000 112 11 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 113 2S -0.00000 -0.00020 -0.00000 0.00000 -0.00000 114 12 H 1S -0.00001 -0.00115 0.00000 -0.00000 0.00000 115 2S -0.00115 -0.00789 0.00000 -0.00000 0.00000 96 97 98 99 100 96 2PY 0.78485 97 2PZ 0.00000 0.55722 98 3S 0.00000 0.00000 0.74237 99 3PX -0.00000 0.00000 0.00000 0.34867 100 3PY 0.29528 0.00000 0.00000 0.00000 0.44300 101 3PZ 0.00000 0.17403 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.00742 0.00000 0.00000 103 4YY 0.00000 0.00000 -0.01014 0.00000 0.00000 104 4ZZ 0.00000 0.00000 -0.01520 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 108 9 H 1S -0.00000 -0.00000 -0.00016 0.00000 -0.00027 109 2S 0.00114 -0.00079 0.00036 0.00000 0.00712 110 10 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 2S -0.00000 -0.00000 -0.00001 -0.00000 -0.00004 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 115 2S -0.00000 -0.00000 -0.00001 0.00000 -0.00004 101 102 103 104 105 101 3PZ 0.21933 102 4XX 0.00000 0.00038 103 4YY 0.00000 0.00015 0.00056 104 4ZZ 0.00000 -0.00000 0.00001 0.00315 105 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S -0.00025 0.00000 0.00000 -0.00000 0.00000 109 2S -0.00441 0.00002 0.00009 -0.00014 0.00000 110 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00003 0.00000 0.00000 -0.00000 0.00000 112 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 113 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 114 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00003 0.00000 0.00000 -0.00000 0.00000 106 107 108 109 110 106 4XZ 0.00162 107 4YZ 0.00000 0.00140 108 9 H 1S 0.00000 -0.00000 0.21849 109 2S 0.00000 -0.00001 0.13678 0.24338 110 10 H 1S 0.00000 0.00000 -0.00001 -0.00115 0.22050 111 2S 0.00000 -0.00000 -0.00115 -0.00789 0.14028 112 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 113 2S -0.00000 -0.00000 -0.00000 -0.00020 -0.00091 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 115 2S 0.00000 -0.00000 0.00000 0.00003 -0.00000 111 112 113 114 115 111 2S 0.23665 112 11 H 1S -0.00089 0.21872 113 2S -0.00515 0.13987 0.23445 114 12 H 1S -0.00000 -0.00001 -0.00091 0.22050 115 2S -0.00031 -0.00089 -0.00515 0.14028 0.23665 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70739 3 2PX 0.57071 4 2PY 0.72977 5 2PZ 0.75987 6 3S 0.51103 7 3PX 0.46099 8 3PY 0.18544 9 3PZ 0.19662 10 4XX -0.02511 11 4YY 0.00788 12 4ZZ 0.00173 13 4XY 0.00332 14 4XZ 0.00764 15 4YZ 0.01386 16 2 C 1S 1.99176 17 2S 0.69164 18 2PX 0.64545 19 2PY 0.74011 20 2PZ 0.71112 21 3S 0.49932 22 3PX 0.53072 23 3PY 0.18765 24 3PZ 0.18002 25 4XX -0.02434 26 4YY -0.00028 27 4ZZ 0.01444 28 4XY 0.00593 29 4XZ 0.00172 30 4YZ 0.01027 31 3 C 1S 1.99191 32 2S 0.70739 33 2PX 0.57071 34 2PY 0.72977 35 2PZ 0.75987 36 3S 0.51103 37 3PX 0.46099 38 3PY 0.18544 39 3PZ 0.19662 40 4XX -0.02511 41 4YY 0.00788 42 4ZZ 0.00173 43 4XY 0.00332 44 4XZ 0.00764 45 4YZ 0.01386 46 4 C 1S 1.99186 47 2S 0.69909 48 2PX 0.61238 49 2PY 0.71897 50 2PZ 0.74522 51 3S 0.55278 52 3PX 0.51450 53 3PY 0.22010 54 3PZ 0.17345 55 4XX -0.02415 56 4YY 0.00775 57 4ZZ 0.00286 58 4XY 0.00171 59 4XZ 0.00476 60 4YZ 0.01311 61 5 C 1S 1.99228 62 2S 0.71447 63 2PX 0.51998 64 2PY 0.73957 65 2PZ 0.72592 66 3S 0.39065 67 3PX 0.34591 68 3PY 0.08335 69 3PZ 0.03294 70 4XX -0.02732 71 4YY -0.00624 72 4ZZ 0.00991 73 4XY 0.00413 74 4XZ 0.02128 75 4YZ 0.03843 76 6 C 1S 1.99186 77 2S 0.69909 78 2PX 0.61238 79 2PY 0.71897 80 2PZ 0.74522 81 3S 0.55278 82 3PX 0.51450 83 3PY 0.22010 84 3PZ 0.17345 85 4XX -0.02415 86 4YY 0.00775 87 4ZZ 0.00286 88 4XY 0.00171 89 4XZ 0.00476 90 4YZ 0.01311 91 7 H 1S 0.53660 92 2S 0.42401 93 8 O 1S 1.99237 94 2S 0.88407 95 2PX 0.91555 96 2PY 1.10066 97 2PZ 0.86566 98 3S 1.06081 99 3PX 0.64975 100 3PY 0.75116 101 3PZ 0.50164 102 4XX -0.01316 103 4YY -0.01685 104 4ZZ -0.00062 105 4XY 0.00003 106 4XZ 0.00753 107 4YZ 0.00570 108 9 H 1S 0.53660 109 2S 0.42401 110 10 H 1S 0.54006 111 2S 0.42041 112 11 H 1S 0.53852 113 2S 0.42936 114 12 H 1S 0.54006 115 2S 0.42041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967456 0.536563 -0.027661 -0.035816 0.010891 0.441220 2 C 0.536563 4.986042 0.536563 -0.039679 -0.034025 -0.039679 3 C -0.027661 0.536563 4.967456 0.441220 0.010891 -0.035816 4 C -0.035816 -0.039679 0.441220 5.358176 0.400102 -0.088526 5 C 0.010891 -0.034025 0.010891 0.400102 4.336496 0.400102 6 C 0.441220 -0.039679 -0.035816 -0.088526 0.400102 5.358176 7 H -0.058638 0.006192 -0.000030 0.010578 -0.033388 0.308220 8 O 0.006447 0.000094 0.006447 -0.085168 0.520718 -0.085168 9 H -0.000030 0.006192 -0.058638 0.308220 -0.033388 0.010578 10 H 0.005788 -0.056475 0.327676 -0.039979 0.003115 0.000175 11 H -0.050851 0.340235 -0.050851 0.005072 0.000622 0.005072 12 H 0.327676 -0.056475 0.005788 0.000175 0.003115 -0.039979 7 8 9 10 11 12 1 C -0.058638 0.006447 -0.000030 0.005788 -0.050851 0.327676 2 C 0.006192 0.000094 0.006192 -0.056475 0.340235 -0.056475 3 C -0.000030 0.006447 -0.058638 0.327676 -0.050851 0.005788 4 C 0.010578 -0.085168 0.308220 -0.039979 0.005072 0.000175 5 C -0.033388 0.520718 -0.033388 0.003115 0.000622 0.003115 6 C 0.308220 -0.085168 0.010578 0.000175 0.005072 -0.039979 7 H 0.735424 0.002923 -0.000286 0.000027 -0.000209 -0.010199 8 O 0.002923 8.335274 0.002923 -0.000087 0.000002 -0.000087 9 H -0.000286 0.002923 0.735424 -0.010199 -0.000209 0.000027 10 H 0.000027 -0.000087 -0.010199 0.737705 -0.006962 -0.000319 11 H -0.000209 0.000002 -0.000209 -0.006962 0.732924 -0.006962 12 H -0.010199 -0.000087 0.000027 -0.000319 -0.006962 0.737705 Mulliken charges: 1 1 C -0.123045 2 C -0.185549 3 C -0.123045 4 C -0.234376 5 C 0.414749 6 C -0.234376 7 H 0.039386 8 O -0.704318 9 H 0.039386 10 H 0.039535 11 H 0.032117 12 H 0.039535 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083510 2 C -0.153432 3 C -0.083510 4 C -0.194989 5 C 0.414749 6 C -0.194989 8 O -0.704318 Electronic spatial extent (au): = 668.7285 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.9992 Tot= 3.9992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2917 YY= -44.6967 ZZ= -61.3428 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1520 YY= 5.7470 ZZ= -10.8990 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -25.5791 XYY= -0.0000 XXY= 0.0000 XXZ= 6.0333 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.7923 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.3493 YYYY= -325.0813 ZZZZ= -646.9820 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -66.5793 XXZZ= -102.4026 YYZZ= -144.5536 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.589352191717D+02 E-N=-1.242648016469D+03 KE= 3.041021419419D+02 Symmetry A1 KE= 2.116671639933D+02 Symmetry A2 KE= 2.195573775542D+00 Symmetry B1 KE= 8.101176167900D+00 Symmetry B2 KE= 8.213822800509D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -18.863217 29.027386 2 (A1)--O -10.026939 15.887704 3 (A1)--O -10.004719 15.881546 4 (B2)--O -10.004711 15.880879 5 (A1)--O -9.989352 15.881025 6 (B2)--O -9.977006 15.879999 7 (A1)--O -9.977006 15.880696 8 (A1)--O -0.757714 2.524552 9 (A1)--O -0.636432 1.539473 10 (B2)--O -0.546160 1.570360 11 (A1)--O -0.510945 1.674672 12 (B2)--O -0.403807 1.402556 13 (A1)--O -0.383458 1.485164 14 (A1)--O -0.313225 1.072672 15 (A1)--O -0.259367 1.385981 16 (B2)--O -0.250907 1.415969 17 (B2)--O -0.224934 1.226127 18 (A1)--O -0.198176 1.615391 19 (B1)--O -0.178046 1.043878 20 (A1)--O -0.154844 1.977321 21 (B2)--O -0.150375 1.396991 22 (B1)--O -0.110618 1.406135 23 (A2)--O -0.058817 1.097787 24 (B2)--O -0.006325 2.296231 25 (B1)--O 0.020506 1.600575 26 (A2)--V 0.195201 1.320564 27 (B1)--V 0.226264 1.631842 28 (A1)--V 0.256444 0.922531 29 (B2)--V 0.301983 0.957625 30 (A1)--V 0.324983 1.055732 31 (A1)--V 0.337027 1.061942 32 (B2)--V 0.355323 1.150600 33 (B1)--V 0.368529 1.827268 34 (A1)--V 0.450775 1.834717 35 (A1)--V 0.474241 1.484723 36 (B2)--V 0.483099 1.480532 37 (B2)--V 0.541310 1.943143 38 (A1)--V 0.551188 1.792639 39 (B2)--V 0.684568 1.779493 40 (A1)--V 0.693708 2.818337 41 (B1)--V 0.710928 2.020979 42 (B2)--V 0.737980 2.170318 43 (A1)--V 0.746826 1.766973 44 (A1)--V 0.778421 2.279921 45 (A2)--V 0.781061 2.062610 46 (A1)--V 0.789165 1.911477 47 (B1)--V 0.794869 2.111463 48 (B2)--V 0.800499 2.151256 49 (A2)--V 0.850139 2.239443 50 (B1)--V 0.856262 2.219977 51 (B2)--V 0.863574 2.262925 52 (A1)--V 0.875449 3.158395 53 (B1)--V 0.944724 2.214166 54 (A1)--V 0.986894 2.526784 55 (B2)--V 1.007987 2.751928 56 (A1)--V 1.012348 2.818077 57 (A1)--V 1.043137 2.746748 58 (B2)--V 1.046309 2.687154 59 (A1)--V 1.108524 2.636828 60 (A1)--V 1.109696 2.520103 61 (B2)--V 1.114519 2.715528 62 (B2)--V 1.177845 2.475869 63 (A1)--V 1.230249 2.248222 64 (B2)--V 1.241991 2.448205 65 (B1)--V 1.243545 3.548723 66 (A1)--V 1.285768 2.403093 67 (A1)--V 1.350956 2.417986 68 (B2)--V 1.351999 2.903214 69 (B2)--V 1.436115 2.339395 70 (A2)--V 1.454654 2.385613 71 (A1)--V 1.535431 2.620202 72 (B1)--V 1.600623 2.516638 73 (B2)--V 1.633664 2.560493 74 (B1)--V 1.651904 2.602237 75 (A2)--V 1.679874 2.634342 76 (B1)--V 1.689124 2.673910 77 (A2)--V 1.714650 2.688205 78 (A1)--V 1.846958 2.781799 79 (B2)--V 1.956020 3.206043 80 (A1)--V 1.991387 3.077238 81 (A2)--V 2.052430 2.827784 82 (A1)--V 2.057863 3.190729 83 (A1)--V 2.100875 3.090833 84 (A1)--V 2.122839 3.010345 85 (B2)--V 2.143162 3.415070 86 (B2)--V 2.177112 3.474009 87 (B1)--V 2.196445 3.190397 88 (A1)--V 2.204253 3.632598 89 (A1)--V 2.241818 3.685682 90 (A2)--V 2.334713 3.317587 91 (B2)--V 2.336347 3.538923 92 (A1)--V 2.342152 3.523299 93 (B1)--V 2.447465 3.453360 94 (A2)--V 2.484528 3.512544 95 (B2)--V 2.518085 3.829580 96 (B1)--V 2.520099 3.574744 97 (A1)--V 2.728025 4.175651 98 (B2)--V 2.754646 3.981404 99 (B1)--V 2.829156 3.821928 100 (A2)--V 2.834026 3.902991 101 (A1)--V 2.870770 4.349674 102 (A1)--V 2.920311 4.547802 103 (B2)--V 2.941607 4.583442 104 (A1)--V 2.942060 4.430654 105 (B2)--V 3.038199 4.567037 106 (A1)--V 3.218249 4.952049 107 (B2)--V 3.348606 4.857677 108 (A1)--V 3.555078 5.214224 109 (A1)--V 4.200161 10.221031 110 (A1)--V 4.273549 10.198671 111 (B2)--V 4.312180 10.189194 112 (A1)--V 4.428914 10.439868 113 (B2)--V 4.523707 10.122637 114 (A1)--V 4.650005 10.554560 115 (A1)--V 4.960063 10.917646 Total kinetic energy from orbitals= 3.041021419419D+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: C6H5O(-1) Phenoxide Storage needed: 40234 in NPA, 53404 in NBO ( 104856784 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99909 -9.85584 2 C 1 S Val( 2S) 0.95213 0.02266 3 C 1 S Ryd( 3S) 0.00055 1.40203 4 C 1 S Ryd( 4S) 0.00006 4.17114 5 C 1 px Val( 2p) 1.03325 0.08380 6 C 1 px Ryd( 3p) 0.00078 0.79894 7 C 1 py Val( 2p) 1.14299 0.13881 8 C 1 py Ryd( 3p) 0.00460 1.20630 9 C 1 pz Val( 2p) 1.11101 0.14457 10 C 1 pz Ryd( 3p) 0.00452 0.96366 11 C 1 dxy Ryd( 3d) 0.00034 2.01744 12 C 1 dxz Ryd( 3d) 0.00078 2.10695 13 C 1 dyz Ryd( 3d) 0.00085 2.56531 14 C 1 dx2y2 Ryd( 3d) 0.00057 2.42769 15 C 1 dz2 Ryd( 3d) 0.00051 2.60751 16 C 2 S Cor( 1S) 1.99908 -9.84442 17 C 2 S Val( 2S) 0.94270 0.02889 18 C 2 S Ryd( 3S) 0.00044 1.47676 19 C 2 S Ryd( 4S) 0.00003 4.10493 20 C 2 px Val( 2p) 1.18267 0.08169 21 C 2 px Ryd( 3p) 0.00278 0.80147 22 C 2 py Val( 2p) 1.06185 0.15068 23 C 2 py Ryd( 3p) 0.00482 0.85520 24 C 2 pz Val( 2p) 1.16601 0.13915 25 C 2 pz Ryd( 3p) 0.00426 1.29910 26 C 2 dxy Ryd( 3d) 0.00047 2.13239 27 C 2 dxz Ryd( 3d) 0.00022 2.00011 28 C 2 dyz Ryd( 3d) 0.00058 2.58756 29 C 2 dx2y2 Ryd( 3d) 0.00038 2.56304 30 C 2 dz2 Ryd( 3d) 0.00089 2.44628 31 C 3 S Cor( 1S) 1.99909 -9.85584 32 C 3 S Val( 2S) 0.95213 0.02266 33 C 3 S Ryd( 3S) 0.00055 1.40203 34 C 3 S Ryd( 4S) 0.00006 4.17114 35 C 3 px Val( 2p) 1.03325 0.08380 36 C 3 px Ryd( 3p) 0.00078 0.79894 37 C 3 py Val( 2p) 1.14299 0.13881 38 C 3 py Ryd( 3p) 0.00460 1.20630 39 C 3 pz Val( 2p) 1.11101 0.14457 40 C 3 pz Ryd( 3p) 0.00452 0.96366 41 C 3 dxy Ryd( 3d) 0.00034 2.01744 42 C 3 dxz Ryd( 3d) 0.00078 2.10695 43 C 3 dyz Ryd( 3d) 0.00085 2.56531 44 C 3 dx2y2 Ryd( 3d) 0.00057 2.42769 45 C 3 dz2 Ryd( 3d) 0.00051 2.60751 46 C 4 S Cor( 1S) 1.99905 -9.83506 47 C 4 S Val( 2S) 0.98196 0.02389 48 C 4 S Ryd( 3S) 0.00139 1.22980 49 C 4 S Ryd( 4S) 0.00006 4.40361 50 C 4 px Val( 2p) 1.12427 0.09312 51 C 4 px Ryd( 3p) 0.00202 0.82288 52 C 4 py Val( 2p) 1.15339 0.14998 53 C 4 py Ryd( 3p) 0.00433 1.22394 54 C 4 pz Val( 2p) 1.08776 0.16437 55 C 4 pz Ryd( 3p) 0.00498 1.04446 56 C 4 dxy Ryd( 3d) 0.00019 2.02653 57 C 4 dxz Ryd( 3d) 0.00045 2.12172 58 C 4 dyz Ryd( 3d) 0.00081 2.58971 59 C 4 dx2y2 Ryd( 3d) 0.00060 2.43357 60 C 4 dz2 Ryd( 3d) 0.00050 2.63743 61 C 5 S Cor( 1S) 1.99910 -9.89372 62 C 5 S Val( 2S) 0.82118 0.09413 63 C 5 S Ryd( 3S) 0.00346 1.61694 64 C 5 S Ryd( 4S) 0.00014 3.84492 65 C 5 px Val( 2p) 0.88897 0.12353 66 C 5 px Ryd( 3p) 0.00130 0.85000 67 C 5 py Val( 2p) 1.03496 0.18937 68 C 5 py Ryd( 3p) 0.00703 1.10700 69 C 5 pz Val( 2p) 0.83155 0.22278 70 C 5 pz Ryd( 3p) 0.01902 1.09645 71 C 5 dxy Ryd( 3d) 0.00035 2.10434 72 C 5 dxz Ryd( 3d) 0.00306 2.23023 73 C 5 dyz Ryd( 3d) 0.00318 2.71500 74 C 5 dx2y2 Ryd( 3d) 0.00030 2.49716 75 C 5 dz2 Ryd( 3d) 0.00143 2.66077 76 C 6 S Cor( 1S) 1.99905 -9.83506 77 C 6 S Val( 2S) 0.98196 0.02389 78 C 6 S Ryd( 3S) 0.00139 1.22980 79 C 6 S Ryd( 4S) 0.00006 4.40361 80 C 6 px Val( 2p) 1.12427 0.09312 81 C 6 px Ryd( 3p) 0.00202 0.82288 82 C 6 py Val( 2p) 1.15339 0.14998 83 C 6 py Ryd( 3p) 0.00433 1.22394 84 C 6 pz Val( 2p) 1.08776 0.16437 85 C 6 pz Ryd( 3p) 0.00498 1.04446 86 C 6 dxy Ryd( 3d) 0.00019 2.02653 87 C 6 dxz Ryd( 3d) 0.00045 2.12172 88 C 6 dyz Ryd( 3d) 0.00081 2.58971 89 C 6 dx2y2 Ryd( 3d) 0.00060 2.43357 90 C 6 dz2 Ryd( 3d) 0.00050 2.63743 91 H 7 S Val( 1S) 0.80018 0.25951 92 H 7 S Ryd( 2S) 0.00244 0.76653 93 O 8 S Cor( 1S) 1.99983 -18.61397 94 O 8 S Val( 2S) 1.70333 -0.61937 95 O 8 S Ryd( 3S) 0.00058 2.30838 96 O 8 S Ryd( 4S) 0.00007 3.48290 97 O 8 px Val( 2p) 1.59282 0.00930 98 O 8 px Ryd( 3p) 0.00115 1.24247 99 O 8 py Val( 2p) 1.89787 0.00116 100 O 8 py Ryd( 3p) 0.00188 1.34748 101 O 8 pz Val( 2p) 1.55603 -0.03326 102 O 8 pz Ryd( 3p) 0.00037 1.48197 103 O 8 dxy Ryd( 3d) 0.00001 2.08423 104 O 8 dxz Ryd( 3d) 0.00206 2.33174 105 O 8 dyz Ryd( 3d) 0.00148 2.52761 106 O 8 dx2y2 Ryd( 3d) 0.00002 2.13721 107 O 8 dz2 Ryd( 3d) 0.00106 3.13923 108 H 9 S Val( 1S) 0.80018 0.25951 109 H 9 S Ryd( 2S) 0.00244 0.76653 110 H 10 S Val( 1S) 0.80751 0.23352 111 H 10 S Ryd( 2S) 0.00149 0.73331 112 H 11 S Val( 1S) 0.80734 0.23802 113 H 11 S Ryd( 2S) 0.00110 0.72523 114 H 12 S Val( 1S) 0.80751 0.23352 115 H 12 S Ryd( 2S) 0.00149 0.73331 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25202 1.99909 4.23938 0.01355 6.25202 C 2 -0.36718 1.99908 4.35323 0.01488 6.36718 C 3 -0.25202 1.99909 4.23938 0.01355 6.25202 C 4 -0.36176 1.99905 4.34738 0.01534 6.36176 C 5 0.38496 1.99910 3.57666 0.03927 5.61504 C 6 -0.36176 1.99905 4.34738 0.01534 6.36176 H 7 0.19737 0.00000 0.80018 0.00244 0.80263 O 8 -0.75854 1.99983 6.75004 0.00867 8.75854 H 9 0.19737 0.00000 0.80018 0.00244 0.80263 H 10 0.19101 0.00000 0.80751 0.00149 0.80899 H 11 0.19157 0.00000 0.80734 0.00110 0.80843 H 12 0.19101 0.00000 0.80751 0.00149 0.80899 ======================================================================= * Total * -1.00000 13.99428 35.87616 0.12955 50.00000 Natural Population -------------------------------------------------------- Core 13.99428 ( 99.9592% of 14) Valence 35.87616 ( 99.6560% of 36) Natural Minimal Basis 49.87045 ( 99.7409% of 50) Natural Rydberg Basis 0.12955 ( 0.2591% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 2 [core]2S( 0.94)2p( 3.41)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.37)3p( 0.01) C 5 [core]2S( 0.82)2p( 2.76)3p( 0.03)3d( 0.01) C 6 [core]2S( 0.98)2p( 3.37)3p( 0.01) H 7 1S( 0.80) O 8 [core]2S( 1.70)2p( 5.05) H 9 1S( 0.80) H 10 1S( 0.81) H 11 1S( 0.81) H 12 1S( 0.81) 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 46.73785 3.26215 7 14 0 4 5 4 0.52 2(2) 1.90 47.08610 2.91390 7 13 0 5 4 3 0.52 3(3) 1.90 47.08610 2.91390 7 13 0 5 4 3 0.52 4(1) 1.80 48.44106 1.55894 7 15 0 3 1 3 0.38 5(2) 1.80 48.44106 1.55894 7 15 0 3 1 3 0.38 6(1) 1.70 48.31551 1.68449 7 15 0 3 1 3 0.52 7(2) 1.70 48.31551 1.68449 7 15 0 3 1 3 0.52 8(1) 1.60 48.31551 1.68449 7 15 0 3 1 3 0.52 9(2) 1.60 48.31551 1.68449 7 15 0 3 1 3 0.52 10(1) 1.50 48.32064 1.67936 7 15 0 3 0 3 0.52 11(2) 1.50 48.32064 1.67936 7 15 0 3 0 3 0.52 12(1) 1.80 48.44106 1.55894 7 15 0 3 1 3 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99430 ( 99.959% of 14) Valence Lewis 34.44676 ( 95.685% of 36) ================== ============================ Total Lewis 48.44106 ( 96.882% of 50) ----------------------------------------------------- Valence non-Lewis 1.46396 ( 2.928% of 50) Rydberg non-Lewis 0.09498 ( 0.190% of 50) ================== ============================ Total non-Lewis 1.55894 ( 3.118% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97899) BD ( 1) C 1 - C 2 ( 50.30%) 0.7092* C 1 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0000 0.5975 -0.0067 0.0008 0.0000 0.0000 -0.6708 0.0001 -0.4376 -0.0332 0.0000 0.0000 0.0134 -0.0135 -0.0009 ( 49.70%) 0.7050* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0000 0.5932 -0.0069 0.0005 0.0000 0.0000 0.7061 0.0351 0.3843 -0.0149 0.0000 0.0000 0.0147 -0.0129 0.0006 2. (1.98110) BD ( 1) C 1 - C 6 ( 50.81%) 0.7128* C 1 s( 36.68%)p 1.73( 63.28%)d 0.00( 0.04%) -0.0000 0.6056 -0.0069 0.0012 0.0000 0.0000 0.0203 0.0282 0.7946 0.0179 0.0000 0.0000 -0.0014 -0.0022 0.0191 ( 49.19%) 0.7013* C 6 s( 36.70%)p 1.72( 63.26%)d 0.00( 0.04%) -0.0001 0.6055 -0.0195 0.0017 0.0000 0.0000 0.0016 0.0272 -0.7945 -0.0268 0.0000 0.0000 0.0017 -0.0014 0.0196 3. (1.80271) BD ( 2) C 1 - C 6 ( 46.84%) 0.6844* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0215 0.0000 0.0000 0.0000 0.0000 -0.0033 0.0202 0.0000 0.0000 0.0000 ( 53.16%) 0.7291* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0153 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.0178 0.0000 0.0000 0.0000 4. (1.98360) BD ( 1) C 1 - H 12 ( 59.76%) 0.7730* C 1 s( 27.58%)p 2.62( 72.36%)d 0.00( 0.06%) -0.0003 0.5251 0.0118 -0.0020 0.0000 0.0000 0.7403 -0.0107 -0.4188 0.0074 0.0000 0.0000 -0.0180 -0.0164 -0.0030 ( 40.24%) 0.6343* H 12 s(100.00%) 1.0000 0.0018 5. (1.97899) BD ( 1) C 2 - C 3 ( 49.70%) 0.7050* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0000 0.5932 -0.0069 0.0005 0.0000 0.0000 -0.7061 -0.0351 0.3843 -0.0149 0.0000 0.0000 -0.0147 -0.0129 0.0006 ( 50.30%) 0.7092* C 3 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0000 0.5975 -0.0067 0.0008 0.0000 0.0000 0.6708 -0.0001 -0.4376 -0.0332 0.0000 0.0000 -0.0134 -0.0135 -0.0009 6. (1.98522) BD ( 1) C 2 - H 11 ( 59.72%) 0.7728* C 2 s( 29.58%)p 2.38( 70.37%)d 0.00( 0.05%) 0.0003 -0.5437 -0.0113 0.0008 0.0000 0.0000 -0.0000 -0.0000 0.8388 -0.0060 0.0000 0.0000 0.0000 0.0007 -0.0233 ( 40.28%) 0.6347* H 11 s(100.00%) -1.0000 -0.0009 7. (1.98110) BD ( 1) C 3 - C 4 ( 50.81%) 0.7128* C 3 s( 36.68%)p 1.73( 63.28%)d 0.00( 0.04%) -0.0000 0.6056 -0.0069 0.0012 0.0000 0.0000 -0.0203 -0.0282 0.7946 0.0179 0.0000 0.0000 0.0014 -0.0022 0.0191 ( 49.19%) 0.7013* C 4 s( 36.70%)p 1.72( 63.26%)d 0.00( 0.04%) -0.0001 0.6055 -0.0195 0.0017 0.0000 0.0000 -0.0016 -0.0272 -0.7945 -0.0268 0.0000 0.0000 -0.0017 -0.0014 0.0196 8. (1.80271) BD ( 2) C 3 - C 4 ( 46.84%) 0.6844* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0215 0.0000 0.0000 0.0000 0.0000 0.0033 0.0202 0.0000 0.0000 0.0000 ( 53.16%) 0.7291* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0153 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0178 0.0000 0.0000 0.0000 9. (1.98360) BD ( 1) C 3 - H 10 ( 59.76%) 0.7730* C 3 s( 27.58%)p 2.62( 72.36%)d 0.00( 0.06%) -0.0003 0.5251 0.0118 -0.0020 0.0000 0.0000 -0.7403 0.0107 -0.4188 0.0074 0.0000 0.0000 0.0180 -0.0164 -0.0030 ( 40.24%) 0.6343* H 10 s(100.00%) 1.0000 0.0018 10. (1.98021) BD ( 1) C 4 - C 5 ( 51.62%) 0.7185* C 4 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) -0.0001 0.5894 0.0057 0.0027 0.0000 0.0000 0.6719 -0.0081 0.4470 0.0281 0.0000 0.0000 0.0143 -0.0139 -0.0010 ( 48.38%) 0.6956* C 5 s( 34.45%)p 1.90( 65.50%)d 0.00( 0.05%) -0.0001 0.5868 0.0137 0.0018 0.0000 0.0000 -0.7067 -0.0148 -0.3933 0.0255 0.0000 0.0000 0.0189 -0.0103 -0.0017 11. (1.98282) BD ( 1) C 4 - H 9 ( 60.06%) 0.7750* C 4 s( 28.53%)p 2.50( 71.42%)d 0.00( 0.06%) -0.0003 0.5341 0.0060 -0.0043 0.0000 0.0000 -0.7400 0.0059 0.4080 0.0026 0.0000 0.0000 -0.0170 -0.0159 -0.0030 ( 39.94%) 0.6320* H 9 s(100.00%) 1.0000 0.0028 12. (1.98021) BD ( 1) C 5 - C 6 ( 48.38%) 0.6956* C 5 s( 34.45%)p 1.90( 65.50%)d 0.00( 0.05%) -0.0001 0.5868 0.0137 0.0018 0.0000 0.0000 0.7067 0.0148 -0.3933 0.0255 0.0000 0.0000 -0.0189 -0.0103 -0.0017 ( 51.62%) 0.7185* C 6 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) -0.0001 0.5894 0.0057 0.0027 0.0000 0.0000 -0.6719 0.0081 0.4470 0.0281 0.0000 0.0000 -0.0143 -0.0139 -0.0010 13. (1.99537) BD ( 1) C 5 - O 8 ( 35.88%) 0.5990* C 5 s( 30.78%)p 2.24( 69.06%)d 0.01( 0.16%) -0.0001 0.5535 -0.0369 -0.0061 0.0000 0.0000 -0.0000 0.0000 0.8285 0.0648 0.0000 0.0000 0.0000 0.0021 0.0398 ( 64.12%) 0.8007* O 8 s( 39.57%)p 1.53( 60.36%)d 0.00( 0.07%) 0.0000 0.6289 -0.0164 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.7768 -0.0147 0.0000 0.0000 0.0000 0.0025 0.0261 14. (1.98612) BD ( 2) C 5 - O 8 ( 26.27%) 0.5125* C 5 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0586 0.0000 0.0000 0.0000 ( 73.73%) 0.8587* O 8 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0369 0.0000 0.0000 0.0000 15. (1.98282) BD ( 1) C 6 - H 7 ( 60.06%) 0.7750* C 6 s( 28.53%)p 2.50( 71.42%)d 0.00( 0.06%) -0.0003 0.5341 0.0060 -0.0043 0.0000 0.0000 0.7400 -0.0059 0.4080 0.0026 0.0000 0.0000 0.0170 -0.0159 -0.0030 ( 39.94%) 0.6320* H 7 s(100.00%) 1.0000 0.0028 16. (1.99909) 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 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 17. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 18. (1.99909) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 19. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 20. (1.99910) CR ( 1) C 5 s(100.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 21. (1.99905) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 22. (1.99983) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 23. (1.18392) LP ( 1) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0000 24. (1.97789) LP ( 1) O 8 s( 60.44%)p 0.65( 39.55%)d 0.00( 0.01%) -0.0004 0.7774 0.0085 0.0008 0.0000 0.0000 0.0000 0.0000 0.6289 -0.0016 0.0000 0.0000 0.0000 0.0011 -0.0090 25. (1.89936) LP ( 2) O 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0068 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0000 0.0000 26. (0.00464) RY*( 1) C 1 s( 0.59%)p99.99( 91.96%)d12.73( 7.45%) -0.0000 -0.0106 0.0728 0.0210 0.0000 0.0000 0.0251 0.8096 -0.0112 -0.5132 0.0000 0.0000 0.2297 0.0985 0.1099 27. (0.00284) RY*( 2) C 1 s( 0.38%)p99.99( 98.05%)d 4.12( 1.57%) 0.0000 0.0022 0.0616 -0.0022 -0.0000 -0.0000 0.0173 -0.5312 0.0343 -0.8348 -0.0000 -0.0000 -0.0761 0.0631 0.0768 28. (0.00120) RY*( 3) C 1 s( 0.00%)p 1.00( 10.13%)d 8.87( 89.87%) 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.3175 0.0000 0.0000 0.0000 0.0000 0.4823 0.8162 0.0000 0.0000 0.0000 29. (0.00032) RY*( 4) C 1 s( 0.00%)p 1.00( 78.34%)d 0.28( 21.66%) 0.0000 0.0000 0.0000 0.0000 0.0097 0.8851 0.0000 0.0000 0.0000 0.0000 -0.1578 0.4378 0.0000 0.0000 0.0000 30. (0.00028) RY*( 5) C 1 s( 92.75%)p 0.01( 0.76%)d 0.07( 6.49%) 0.0000 0.0014 0.9521 0.1451 0.0000 0.0000 -0.0198 0.0263 0.0034 0.0807 0.0000 0.0000 -0.2514 0.0200 0.0368 31. (0.00011) RY*( 6) C 1 s( 5.59%)p 0.22( 1.22%)d16.66( 93.18%) 0.0000 -0.0008 0.1983 -0.1289 -0.0000 -0.0000 0.0082 -0.0639 0.0219 -0.0872 -0.0000 -0.0000 0.5061 -0.4955 -0.6559 32. (0.00005) RY*( 7) C 1 s( 78.02%)p 0.00( 0.07%)d 0.28( 21.91%) 33. (0.00002) RY*( 8) C 1 s( 11.47%)p 0.36( 4.13%)d 7.36( 84.40%) 34. (0.00001) RY*( 9) C 1 s( 11.24%)p 0.35( 3.90%)d 7.55( 84.86%) 35. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 11.57%)d 7.64( 88.43%) 36. (0.00431) RY*( 1) C 2 s( 0.18%)p99.99( 92.14%)d42.03( 7.68%) 0.0000 -0.0121 0.0394 0.0113 -0.0000 -0.0000 0.0000 -0.0000 -0.0212 -0.9597 -0.0000 -0.0000 0.0000 -0.1087 -0.2549 37. (0.00257) RY*( 2) C 2 s( 0.00%)p 1.00( 98.37%)d 0.02( 1.63%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0467 0.9907 -0.0000 -0.0000 0.0000 0.0000 -0.1278 -0.0000 -0.0000 38. (0.00175) RY*( 3) C 2 s( 0.00%)p 1.00( 94.90%)d 0.05( 5.10%) 0.0000 0.0000 0.0000 0.0000 0.0276 0.9738 0.0000 0.0000 0.0000 0.0000 0.0000 0.2259 0.0000 0.0000 0.0000 39. (0.00047) 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 40. (0.00020) RY*( 5) C 2 s( 97.90%)p 0.00( 0.03%)d 0.02( 2.07%) -0.0000 0.0014 0.9863 0.0791 0.0000 0.0000 0.0000 0.0000 0.0176 -0.0005 0.0000 0.0000 0.0000 0.0649 0.1285 41. (0.00009) RY*( 6) C 2 s( 0.00%)p 1.00( 1.68%)d58.64( 98.32%) 42. (0.00004) RY*( 7) C 2 s( 51.05%)p 0.00( 0.09%)d 0.96( 48.87%) 43. (0.00001) RY*( 8) C 2 s( 3.28%)p 2.12( 6.97%)d27.37( 89.75%) 44. (0.00001) RY*( 9) C 2 s( 47.63%)p 0.02( 0.82%)d 1.08( 51.54%) 45. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 5.11%)d18.56( 94.89%) 46. (0.00464) RY*( 1) C 3 s( 0.59%)p99.99( 91.96%)d12.73( 7.45%) -0.0000 -0.0106 0.0728 0.0210 -0.0000 -0.0000 -0.0251 -0.8096 -0.0112 -0.5132 -0.0000 -0.0000 -0.2297 0.0985 0.1099 47. (0.00284) RY*( 2) C 3 s( 0.38%)p99.99( 98.05%)d 4.12( 1.57%) 0.0000 0.0022 0.0616 -0.0022 -0.0000 -0.0000 -0.0173 0.5312 0.0343 -0.8348 -0.0000 -0.0000 0.0761 0.0631 0.0768 48. (0.00120) RY*( 3) C 3 s( 0.00%)p 1.00( 10.13%)d 8.87( 89.87%) 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.3175 0.0000 0.0000 0.0000 0.0000 -0.4823 0.8162 0.0000 0.0000 0.0000 49. (0.00032) RY*( 4) C 3 s( 0.00%)p 1.00( 78.34%)d 0.28( 21.66%) 0.0000 0.0000 0.0000 0.0000 0.0097 0.8851 0.0000 0.0000 0.0000 0.0000 0.1578 0.4378 0.0000 0.0000 0.0000 50. (0.00028) RY*( 5) C 3 s( 92.75%)p 0.01( 0.76%)d 0.07( 6.49%) 0.0000 0.0014 0.9521 0.1451 0.0000 0.0000 0.0198 -0.0263 0.0034 0.0807 0.0000 0.0000 0.2514 0.0200 0.0368 51. (0.00011) RY*( 6) C 3 s( 5.59%)p 0.22( 1.22%)d16.66( 93.18%) 0.0000 -0.0008 0.1983 -0.1289 -0.0000 -0.0000 -0.0082 0.0639 0.0219 -0.0872 -0.0000 -0.0000 -0.5061 -0.4955 -0.6559 52. (0.00005) RY*( 7) C 3 s( 78.02%)p 0.00( 0.07%)d 0.28( 21.91%) 53. (0.00002) RY*( 8) C 3 s( 11.47%)p 0.36( 4.13%)d 7.36( 84.40%) 54. (0.00001) RY*( 9) C 3 s( 11.24%)p 0.35( 3.90%)d 7.55( 84.86%) 55. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 11.57%)d 7.64( 88.43%) 56. (0.00457) RY*( 1) C 4 s( 6.58%)p13.47( 88.64%)d 0.73( 4.77%) -0.0000 -0.0113 0.2557 0.0172 0.0000 0.0000 -0.0224 -0.6923 -0.0122 0.6376 0.0000 0.0000 0.2075 0.0559 0.0392 57. (0.00311) RY*( 2) C 4 s( 3.90%)p24.29( 94.63%)d 0.38( 1.47%) 0.0000 0.0115 0.1970 -0.0048 0.0000 0.0000 -0.0026 0.6802 -0.0416 0.6942 0.0000 0.0000 -0.1149 -0.0026 0.0391 58. (0.00148) RY*( 3) C 4 s( 0.00%)p 1.00( 93.93%)d 0.06( 6.07%) 0.0000 0.0000 0.0000 0.0000 0.0110 0.9691 0.0000 0.0000 0.0000 0.0000 -0.0598 -0.2390 0.0000 0.0000 0.0000 59. (0.00069) RY*( 4) C 4 s( 76.12%)p 0.09( 6.87%)d 0.22( 17.00%) 0.0000 0.0039 0.8722 0.0234 0.0000 0.0000 0.0085 0.0116 -0.0171 -0.2612 0.0000 0.0000 -0.1107 -0.2418 -0.3151 60. (0.00034) RY*( 5) C 4 s( 0.00%)p 1.00( 5.64%)d16.72( 94.36%) 0.0000 0.0000 0.0000 0.0000 0.0154 0.2371 0.0000 0.0000 0.0000 0.0000 0.4875 0.8402 0.0000 0.0000 0.0000 61. (0.00008) RY*( 6) C 4 s( 10.78%)p 0.15( 1.58%)d 8.13( 87.64%) 62. (0.00003) RY*( 7) C 4 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 63. (0.00003) RY*( 8) C 4 s( 63.26%)p 0.01( 0.47%)d 0.57( 36.27%) 64. (0.00001) RY*( 9) C 4 s( 32.39%)p 0.00( 0.13%)d 2.08( 67.47%) 65. (0.00001) RY*(10) C 4 s( 7.00%)p 1.11( 7.77%)d12.18( 85.23%) 66. (0.01571) RY*( 1) C 5 s( 8.52%)p10.65( 90.75%)d 0.09( 0.73%) 0.0000 0.0629 0.2805 -0.0508 -0.0000 -0.0000 0.0000 -0.0000 0.0406 -0.9518 -0.0000 -0.0000 -0.0000 0.0305 0.0795 67. (0.00836) RY*( 2) C 5 s( 0.00%)p 1.00( 81.53%)d 0.23( 18.47%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0304 0.9024 0.0000 -0.0000 0.0000 0.0000 -0.4297 0.0000 -0.0000 68. (0.00561) RY*( 3) C 5 s( 0.00%)p 1.00( 10.39%)d 8.63( 89.61%) 0.0000 0.0000 0.0000 0.0000 -0.0705 -0.3145 0.0000 0.0000 0.0000 0.0000 0.0000 0.9466 0.0000 0.0000 0.0000 69. (0.00181) RY*( 4) C 5 s( 0.00%)p 1.00( 18.54%)d 4.39( 81.46%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.4303 0.0000 -0.0000 0.0000 0.0000 0.9026 0.0000 0.0000 70. (0.00129) RY*( 5) C 5 s( 74.97%)p 0.06( 4.87%)d 0.27( 20.16%) -0.0000 -0.0044 0.8658 0.0131 0.0000 0.0000 -0.0000 -0.0000 0.0446 0.2160 0.0000 0.0000 0.0000 -0.1950 -0.4044 71. (0.00035) RY*( 6) C 5 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 72. (0.00011) RY*( 7) C 5 s( 40.05%)p 0.04( 1.76%)d 1.45( 58.19%) -0.0000 -0.0119 0.3358 0.5363 0.0000 0.0000 -0.0000 0.0000 -0.0112 0.1321 0.0000 0.0000 -0.0000 0.5272 0.5514 73. (0.00008) RY*( 8) C 5 s( 48.76%)p 0.05( 2.31%)d 1.00( 48.93%) 74. (0.00007) RY*( 9) C 5 s( 0.00%)p 1.00( 89.96%)d 0.11( 10.04%) 75. (0.00001) RY*(10) C 5 s( 28.01%)p 0.01( 0.19%)d 2.56( 71.80%) 76. (0.00457) RY*( 1) C 6 s( 6.58%)p13.47( 88.64%)d 0.73( 4.77%) 0.0000 -0.0113 0.2557 0.0172 0.0000 0.0000 0.0224 0.6923 -0.0122 0.6376 0.0000 0.0000 -0.2075 0.0559 0.0392 77. (0.00311) RY*( 2) C 6 s( 3.90%)p24.29( 94.63%)d 0.38( 1.47%) 0.0000 0.0115 0.1970 -0.0048 -0.0000 -0.0000 0.0026 -0.6802 -0.0416 0.6942 -0.0000 -0.0000 0.1149 -0.0026 0.0391 78. (0.00148) RY*( 3) C 6 s( 0.00%)p 1.00( 93.93%)d 0.06( 6.07%) 0.0000 0.0000 0.0000 0.0000 0.0110 0.9691 0.0000 0.0000 0.0000 0.0000 0.0598 -0.2390 0.0000 0.0000 0.0000 79. (0.00069) RY*( 4) C 6 s( 76.12%)p 0.09( 6.87%)d 0.22( 17.00%) -0.0000 0.0039 0.8722 0.0234 0.0000 0.0000 -0.0085 -0.0116 -0.0171 -0.2612 0.0000 0.0000 0.1107 -0.2418 -0.3151 80. (0.00034) RY*( 5) C 6 s( 0.00%)p 1.00( 5.64%)d16.72( 94.36%) 0.0000 0.0000 0.0000 0.0000 0.0154 0.2371 0.0000 0.0000 0.0000 0.0000 -0.4875 0.8402 0.0000 0.0000 0.0000 81. (0.00008) RY*( 6) C 6 s( 10.78%)p 0.15( 1.58%)d 8.13( 87.64%) 82. (0.00003) RY*( 7) C 6 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 83. (0.00003) RY*( 8) C 6 s( 63.26%)p 0.01( 0.47%)d 0.57( 36.27%) 84. (0.00001) RY*( 9) C 6 s( 32.39%)p 0.00( 0.13%)d 2.08( 67.47%) 85. (0.00001) RY*(10) C 6 s( 7.00%)p 1.11( 7.77%)d12.18( 85.23%) 86. (0.00245) RY*( 1) H 7 s(100.00%) -0.0028 1.0000 87. (0.00185) RY*( 1) O 8 s( 0.00%)p 1.00( 96.71%)d 0.03( 3.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.9834 0.0000 0.0000 0.0000 0.0000 -0.1814 0.0000 0.0000 88. (0.00128) RY*( 2) O 8 s( 0.00%)p 1.00( 97.48%)d 0.03( 2.52%) 0.0000 0.0000 0.0000 0.0000 -0.0142 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1588 0.0000 0.0000 0.0000 89. (0.00017) RY*( 3) O 8 s( 60.02%)p 0.64( 38.56%)d 0.02( 1.42%) 0.0000 0.0097 0.7181 -0.2906 0.0000 0.0000 0.0000 0.0000 -0.0202 0.6207 0.0000 0.0000 0.0000 -0.1113 -0.0421 90. (0.00010) RY*( 4) O 8 s( 56.84%)p 0.63( 35.94%)d 0.13( 7.22%) 91. (0.00001) RY*( 5) O 8 s( 68.84%)p 0.33( 22.56%)d 0.12( 8.60%) 92. (0.00001) RY*( 6) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 93. (0.00001) RY*( 7) O 8 s( 0.00%)p 1.00( 3.36%)d28.74( 96.64%) 94. (0.00000) RY*( 8) O 8 s( 0.00%)p 1.00( 2.66%)d36.63( 97.34%) 95. (0.00001) RY*( 9) O 8 s( 7.82%)p 0.38( 2.95%)d11.41( 89.23%) 96. (0.00001) RY*(10) O 8 s( 6.46%)p 0.01( 0.07%)d14.46( 93.47%) 97. (0.00245) RY*( 1) H 9 s(100.00%) -0.0028 1.0000 98. (0.00149) RY*( 1) H 10 s(100.00%) -0.0018 1.0000 99. (0.00110) RY*( 1) H 11 s(100.00%) -0.0009 1.0000 100. (0.00149) RY*( 1) H 12 s(100.00%) -0.0018 1.0000 101. (0.01669) BD*( 1) C 1 - C 2 ( 49.70%) 0.7050* C 1 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) 0.0000 -0.5975 0.0067 -0.0008 -0.0000 -0.0000 0.6708 -0.0001 0.4376 0.0332 -0.0000 -0.0000 -0.0134 0.0135 0.0009 ( 50.30%) -0.7092* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0000 -0.5932 0.0069 -0.0005 -0.0000 -0.0000 -0.7061 -0.0351 -0.3843 0.0149 -0.0000 -0.0000 -0.0147 0.0129 -0.0006 102. (0.01590) BD*( 1) C 1 - C 6 ( 49.19%) 0.7013* C 1 s( 36.68%)p 1.73( 63.28%)d 0.00( 0.04%) 0.0000 -0.6056 0.0069 -0.0012 -0.0000 -0.0000 -0.0203 -0.0282 -0.7946 -0.0179 -0.0000 -0.0000 0.0014 0.0022 -0.0191 ( 50.81%) -0.7128* C 6 s( 36.70%)p 1.72( 63.26%)d 0.00( 0.04%) 0.0001 -0.6055 0.0195 -0.0017 -0.0000 -0.0000 -0.0016 -0.0272 0.7945 0.0268 -0.0000 -0.0000 -0.0017 0.0014 -0.0196 103. (0.35598) BD*( 2) C 1 - C 6 ( 53.16%) 0.7291* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0215 0.0000 0.0000 0.0000 0.0000 -0.0033 0.0202 0.0000 0.0000 0.0000 ( 46.84%) -0.6844* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0153 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.0178 0.0000 0.0000 0.0000 104. (0.01557) BD*( 1) C 1 - H 12 ( 40.24%) 0.6343* C 1 s( 27.58%)p 2.62( 72.36%)d 0.00( 0.06%) 0.0003 -0.5251 -0.0118 0.0020 -0.0000 -0.0000 -0.7403 0.0107 0.4188 -0.0074 -0.0000 -0.0000 0.0180 0.0164 0.0030 ( 59.76%) -0.7730* H 12 s(100.00%) -1.0000 -0.0018 105. (0.01669) BD*( 1) C 2 - C 3 ( 50.30%) 0.7092* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0000 0.5932 -0.0069 0.0005 0.0000 0.0000 -0.7061 -0.0351 0.3843 -0.0149 0.0000 0.0000 -0.0147 -0.0129 0.0006 ( 49.70%) -0.7050* C 3 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0000 0.5975 -0.0067 0.0008 0.0000 0.0000 0.6708 -0.0001 -0.4376 -0.0332 0.0000 0.0000 -0.0134 -0.0135 -0.0009 106. (0.01280) BD*( 1) C 2 - H 11 ( 40.28%) 0.6347* C 2 s( 29.58%)p 2.38( 70.37%)d 0.00( 0.05%) -0.0003 0.5437 0.0113 -0.0008 -0.0000 -0.0000 0.0000 0.0000 -0.8388 0.0060 -0.0000 -0.0000 -0.0000 -0.0007 0.0233 ( 59.72%) -0.7728* H 11 s(100.00%) 1.0000 0.0009 107. (0.01590) BD*( 1) C 3 - C 4 ( 49.19%) 0.7013* C 3 s( 36.68%)p 1.73( 63.28%)d 0.00( 0.04%) 0.0000 -0.6056 0.0069 -0.0012 -0.0000 -0.0000 0.0203 0.0282 -0.7946 -0.0179 -0.0000 -0.0000 -0.0014 0.0022 -0.0191 ( 50.81%) -0.7128* C 4 s( 36.70%)p 1.72( 63.26%)d 0.00( 0.04%) 0.0001 -0.6055 0.0195 -0.0017 -0.0000 -0.0000 0.0016 0.0272 0.7945 0.0268 -0.0000 -0.0000 0.0017 0.0014 -0.0196 108. (0.35598) BD*( 2) C 3 - C 4 ( 53.16%) 0.7291* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0215 0.0000 0.0000 0.0000 0.0000 0.0033 0.0202 0.0000 0.0000 0.0000 ( 46.84%) -0.6844* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0153 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0178 0.0000 0.0000 0.0000 109. (0.01557) BD*( 1) C 3 - H 10 ( 40.24%) 0.6343* C 3 s( 27.58%)p 2.62( 72.36%)d 0.00( 0.06%) 0.0003 -0.5251 -0.0118 0.0020 -0.0000 -0.0000 0.7403 -0.0107 0.4188 -0.0074 -0.0000 -0.0000 -0.0180 0.0164 0.0030 ( 59.76%) -0.7730* H 10 s(100.00%) -1.0000 -0.0018 110. (0.05420) BD*( 1) C 4 - C 5 ( 48.38%) 0.6956* C 4 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) 0.0001 -0.5894 -0.0057 -0.0027 -0.0000 -0.0000 -0.6719 0.0081 -0.4470 -0.0281 -0.0000 -0.0000 -0.0143 0.0139 0.0010 ( 51.62%) -0.7185* C 5 s( 34.45%)p 1.90( 65.50%)d 0.00( 0.05%) 0.0001 -0.5868 -0.0137 -0.0018 -0.0000 -0.0000 0.7067 0.0148 0.3933 -0.0255 -0.0000 -0.0000 -0.0189 0.0103 0.0017 111. (0.01374) BD*( 1) C 4 - H 9 ( 39.94%) 0.6320* C 4 s( 28.53%)p 2.50( 71.42%)d 0.00( 0.06%) 0.0003 -0.5341 -0.0060 0.0043 -0.0000 -0.0000 0.7400 -0.0059 -0.4080 -0.0026 -0.0000 -0.0000 0.0170 0.0159 0.0030 ( 60.06%) -0.7750* H 9 s(100.00%) -1.0000 -0.0028 112. (0.05420) BD*( 1) C 5 - C 6 ( 51.62%) 0.7185* C 5 s( 34.45%)p 1.90( 65.50%)d 0.00( 0.05%) -0.0001 0.5868 0.0137 0.0018 0.0000 0.0000 0.7067 0.0148 -0.3933 0.0255 0.0000 0.0000 -0.0189 -0.0103 -0.0017 ( 48.38%) -0.6956* C 6 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) -0.0001 0.5894 0.0057 0.0027 0.0000 0.0000 -0.6719 0.0081 0.4470 0.0281 0.0000 0.0000 -0.0143 -0.0139 -0.0010 113. (0.01073) BD*( 1) C 5 - O 8 ( 64.12%) 0.8007* C 5 s( 30.78%)p 2.24( 69.06%)d 0.01( 0.16%) -0.0001 0.5535 -0.0369 -0.0061 0.0000 0.0000 -0.0000 0.0000 0.8285 0.0648 0.0000 0.0000 0.0000 0.0021 0.0398 ( 35.88%) -0.5990* O 8 s( 39.57%)p 1.53( 60.36%)d 0.00( 0.07%) 0.0000 0.6289 -0.0164 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.7768 -0.0147 0.0000 0.0000 0.0000 0.0025 0.0261 114. (0.49627) BD*( 2) C 5 - O 8 ( 73.73%) 0.8587* C 5 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0586 0.0000 0.0000 0.0000 ( 26.27%) -0.5125* O 8 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0369 0.0000 0.0000 0.0000 115. (0.01374) BD*( 1) C 6 - H 7 ( 39.94%) 0.6320* C 6 s( 28.53%)p 2.50( 71.42%)d 0.00( 0.06%) 0.0003 -0.5341 -0.0060 0.0043 -0.0000 -0.0000 -0.7400 0.0059 -0.4080 -0.0026 -0.0000 -0.0000 -0.0170 0.0159 0.0030 ( 60.06%) -0.7750* H 7 s(100.00%) -1.0000 -0.0028 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 121.3 270.0 125.1 270.0 3.8 63.5 90.0 4.8 2. BD ( 1) C 1 - C 6 0.5 90.0 3.4 90.0 2.9 178.0 90.0 2.5 3. BD ( 2) C 1 - C 6 0.5 90.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 58.7 270.0 63.5 270.0 4.8 125.1 90.0 3.8 7. BD ( 1) C 3 - C 4 0.5 270.0 3.4 270.0 2.9 178.0 270.0 2.5 8. BD ( 2) C 3 - C 4 0.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 4 - C 5 56.7 90.0 54.4 90.0 2.3 117.0 270.0 6.3 12. BD ( 1) C 5 - C 6 123.3 90.0 117.0 90.0 6.3 54.4 270.0 2.3 14. BD ( 2) C 5 - O 8 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 23. LP ( 1) C 2 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 1) O 8 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 2) O 8 -- -- 90.0 90.0 -- -- -- -- 103. BD*( 2) C 1 - C 6 0.5 90.0 90.0 0.0 90.0 90.0 0.0 90.0 108. BD*( 2) C 3 - C 4 0.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 114. BD*( 2) C 5 - O 8 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 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 / 46. RY*( 1) C 3 0.79 1.94 0.035 1. BD ( 1) C 1 - C 2 / 47. RY*( 2) C 3 1.24 1.38 0.037 1. BD ( 1) C 1 - C 2 / 77. RY*( 2) C 6 2.05 1.46 0.049 1. BD ( 1) C 1 - C 2 /102. BD*( 1) C 1 - C 6 3.11 1.28 0.056 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 1 - H 12 1.04 1.11 0.030 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 2 - C 3 2.68 1.25 0.052 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 2 - H 11 1.25 1.12 0.033 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 3 - H 10 2.66 1.11 0.049 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 6 - H 7 2.36 1.14 0.046 2. BD ( 1) C 1 - C 6 / 36. RY*( 1) C 2 0.59 1.94 0.030 2. BD ( 1) C 1 - C 6 / 37. RY*( 2) C 2 1.29 1.37 0.038 2. BD ( 1) C 1 - C 6 / 67. RY*( 2) C 5 1.27 1.87 0.044 2. BD ( 1) C 1 - C 6 /101. BD*( 1) C 1 - C 2 3.28 1.26 0.057 2. BD ( 1) C 1 - C 6 /104. BD*( 1) C 1 - H 12 1.19 1.12 0.033 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 2 - H 11 2.51 1.13 0.048 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 5 - C 6 1.72 1.21 0.041 2. BD ( 1) C 1 - C 6 /113. BD*( 1) C 5 - O 8 2.32 1.27 0.049 2. BD ( 1) C 1 - C 6 /115. BD*( 1) C 6 - H 7 1.31 1.15 0.035 3. BD ( 2) C 1 - C 6 / 23. LP ( 1) C 2 30.96 0.13 0.081 3. BD ( 2) C 1 - C 6 / 38. RY*( 3) C 2 1.43 0.90 0.034 3. BD ( 2) C 1 - C 6 /103. BD*( 2) C 1 - C 6 0.79 0.28 0.014 3. BD ( 2) C 1 - C 6 /114. BD*( 2) C 5 - O 8 21.62 0.29 0.077 4. BD ( 1) C 1 - H 12 / 36. RY*( 1) C 2 1.04 1.78 0.039 4. BD ( 1) C 1 - H 12 / 76. RY*( 1) C 6 1.22 1.78 0.042 4. BD ( 1) C 1 - H 12 /101. BD*( 1) C 1 - C 2 0.51 1.10 0.021 4. BD ( 1) C 1 - H 12 /102. BD*( 1) C 1 - C 6 0.82 1.13 0.027 4. BD ( 1) C 1 - H 12 /105. BD*( 1) C 2 - C 3 3.23 1.10 0.053 4. BD ( 1) C 1 - H 12 /112. BD*( 1) C 5 - C 6 3.82 1.05 0.057 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.79 1.94 0.035 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 1.24 1.38 0.037 5. BD ( 1) C 2 - C 3 / 57. RY*( 2) C 4 2.05 1.46 0.049 5. BD ( 1) C 2 - C 3 /101. BD*( 1) C 1 - C 2 2.68 1.25 0.052 5. BD ( 1) C 2 - C 3 /104. BD*( 1) C 1 - H 12 2.66 1.11 0.049 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 2 - H 11 1.25 1.12 0.033 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 3 - C 4 3.11 1.28 0.056 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 3 - H 10 1.04 1.11 0.030 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 4 - H 9 2.36 1.14 0.046 6. BD ( 1) C 2 - H 11 / 26. RY*( 1) C 1 1.11 1.79 0.040 6. BD ( 1) C 2 - H 11 / 46. RY*( 1) C 3 1.11 1.79 0.040 6. BD ( 1) C 2 - H 11 /101. BD*( 1) C 1 - C 2 0.80 1.10 0.027 6. BD ( 1) C 2 - H 11 /102. BD*( 1) C 1 - C 6 3.17 1.13 0.054 6. BD ( 1) C 2 - H 11 /105. BD*( 1) C 2 - C 3 0.80 1.10 0.027 6. BD ( 1) C 2 - H 11 /107. BD*( 1) C 3 - C 4 3.17 1.13 0.054 7. BD ( 1) C 3 - C 4 / 36. RY*( 1) C 2 0.59 1.94 0.030 7. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 1.29 1.37 0.038 7. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 5 1.27 1.87 0.044 7. BD ( 1) C 3 - C 4 /105. BD*( 1) C 2 - C 3 3.28 1.26 0.057 7. BD ( 1) C 3 - C 4 /106. BD*( 1) C 2 - H 11 2.51 1.13 0.048 7. BD ( 1) C 3 - C 4 /109. BD*( 1) C 3 - H 10 1.19 1.12 0.033 7. BD ( 1) C 3 - C 4 /110. BD*( 1) C 4 - C 5 1.72 1.21 0.041 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 4 - H 9 1.31 1.15 0.035 7. BD ( 1) C 3 - C 4 /113. BD*( 1) C 5 - O 8 2.32 1.27 0.049 8. BD ( 2) C 3 - C 4 / 23. LP ( 1) C 2 30.96 0.13 0.081 8. BD ( 2) C 3 - C 4 / 38. RY*( 3) C 2 1.43 0.90 0.034 8. BD ( 2) C 3 - C 4 /108. BD*( 2) C 3 - C 4 0.79 0.28 0.014 8. BD ( 2) C 3 - C 4 /114. BD*( 2) C 5 - O 8 21.62 0.29 0.077 9. BD ( 1) C 3 - H 10 / 36. RY*( 1) C 2 1.04 1.78 0.039 9. BD ( 1) C 3 - H 10 / 56. RY*( 1) C 4 1.22 1.78 0.042 9. BD ( 1) C 3 - H 10 /101. BD*( 1) C 1 - C 2 3.23 1.10 0.053 9. BD ( 1) C 3 - H 10 /105. BD*( 1) C 2 - C 3 0.51 1.10 0.021 9. BD ( 1) C 3 - H 10 /107. BD*( 1) C 3 - C 4 0.82 1.13 0.027 9. BD ( 1) C 3 - H 10 /110. BD*( 1) C 4 - C 5 3.82 1.05 0.057 10. BD ( 1) C 4 - C 5 / 46. RY*( 1) C 3 0.53 1.89 0.028 10. BD ( 1) C 4 - C 5 / 47. RY*( 2) C 3 1.60 1.33 0.041 10. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 0.92 1.88 0.037 10. BD ( 1) C 4 - C 5 / 87. RY*( 1) O 8 0.67 1.78 0.031 10. BD ( 1) C 4 - C 5 /107. BD*( 1) C 3 - C 4 2.56 1.24 0.050 10. BD ( 1) C 4 - C 5 /109. BD*( 1) C 3 - H 10 2.69 1.07 0.048 10. BD ( 1) C 4 - C 5 /111. BD*( 1) C 4 - H 9 0.76 1.10 0.026 10. BD ( 1) C 4 - C 5 /112. BD*( 1) C 5 - C 6 1.13 1.16 0.033 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 5 - O 8 0.76 1.22 0.027 10. BD ( 1) C 4 - C 5 /115. BD*( 1) C 6 - H 7 2.34 1.10 0.045 11. BD ( 1) C 4 - H 9 / 46. RY*( 1) C 3 1.05 1.76 0.039 11. BD ( 1) C 4 - H 9 / 66. RY*( 1) C 5 0.95 1.36 0.032 11. BD ( 1) C 4 - H 9 /105. BD*( 1) C 2 - C 3 4.15 1.08 0.060 11. BD ( 1) C 4 - H 9 /107. BD*( 1) C 3 - C 4 0.87 1.11 0.028 11. BD ( 1) C 4 - H 9 /112. BD*( 1) C 5 - C 6 3.05 1.03 0.050 12. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 0.53 1.89 0.028 12. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 1.60 1.33 0.041 12. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 4 0.92 1.88 0.037 12. BD ( 1) C 5 - C 6 / 87. RY*( 1) O 8 0.67 1.78 0.031 12. BD ( 1) C 5 - C 6 /102. BD*( 1) C 1 - C 6 2.56 1.24 0.050 12. BD ( 1) C 5 - C 6 /104. BD*( 1) C 1 - H 12 2.69 1.07 0.048 12. BD ( 1) C 5 - C 6 /110. BD*( 1) C 4 - C 5 1.13 1.16 0.033 12. BD ( 1) C 5 - C 6 /111. BD*( 1) C 4 - H 9 2.34 1.10 0.045 12. BD ( 1) C 5 - C 6 /113. BD*( 1) C 5 - O 8 0.76 1.22 0.027 12. BD ( 1) C 5 - C 6 /115. BD*( 1) C 6 - H 7 0.76 1.10 0.026 13. BD ( 1) C 5 - O 8 / 66. RY*( 1) C 5 1.33 1.80 0.044 13. BD ( 1) C 5 - O 8 /102. BD*( 1) C 1 - C 6 1.04 1.54 0.036 13. BD ( 1) C 5 - O 8 /107. BD*( 1) C 3 - C 4 1.04 1.54 0.036 13. BD ( 1) C 5 - O 8 /110. BD*( 1) C 4 - C 5 1.34 1.46 0.040 13. BD ( 1) C 5 - O 8 /112. BD*( 1) C 5 - C 6 1.34 1.46 0.040 14. BD ( 2) C 5 - O 8 /103. BD*( 2) C 1 - C 6 4.69 0.33 0.039 14. BD ( 2) C 5 - O 8 /108. BD*( 2) C 3 - C 4 4.69 0.33 0.039 14. BD ( 2) C 5 - O 8 /114. BD*( 2) C 5 - O 8 1.91 0.34 0.026 15. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 1.05 1.76 0.039 15. BD ( 1) C 6 - H 7 / 66. RY*( 1) C 5 0.95 1.36 0.032 15. BD ( 1) C 6 - H 7 /101. BD*( 1) C 1 - C 2 4.15 1.08 0.060 15. BD ( 1) C 6 - H 7 /102. BD*( 1) C 1 - C 6 0.87 1.11 0.028 15. BD ( 1) C 6 - H 7 /110. BD*( 1) C 4 - C 5 3.05 1.03 0.050 16. CR ( 1) C 1 / 37. RY*( 2) C 2 1.50 10.73 0.113 16. CR ( 1) C 1 / 76. RY*( 1) C 6 0.93 11.30 0.092 16. CR ( 1) C 1 / 77. RY*( 2) C 6 1.43 10.82 0.111 16. CR ( 1) C 1 /105. BD*( 1) C 2 - C 3 0.61 10.62 0.072 16. CR ( 1) C 1 /106. BD*( 1) C 2 - H 11 0.80 10.49 0.082 16. CR ( 1) C 1 /112. BD*( 1) C 5 - C 6 0.79 10.57 0.082 16. CR ( 1) C 1 /115. BD*( 1) C 6 - H 7 0.72 10.51 0.078 17. CR ( 1) C 2 / 27. RY*( 2) C 1 1.59 10.73 0.117 17. CR ( 1) C 2 / 30. RY*( 5) C 1 0.55 11.15 0.070 17. CR ( 1) C 2 / 47. RY*( 2) C 3 1.59 10.73 0.117 17. CR ( 1) C 2 / 50. RY*( 5) C 3 0.55 11.15 0.070 17. CR ( 1) C 2 /102. BD*( 1) C 1 - C 6 0.78 10.64 0.082 17. CR ( 1) C 2 /104. BD*( 1) C 1 - H 12 0.72 10.47 0.078 17. CR ( 1) C 2 /107. BD*( 1) C 3 - C 4 0.78 10.64 0.082 17. CR ( 1) C 2 /109. BD*( 1) C 3 - H 10 0.72 10.47 0.078 18. CR ( 1) C 3 / 37. RY*( 2) C 2 1.50 10.73 0.113 18. CR ( 1) C 3 / 56. RY*( 1) C 4 0.93 11.30 0.092 18. CR ( 1) C 3 / 57. RY*( 2) C 4 1.43 10.82 0.111 18. CR ( 1) C 3 /101. BD*( 1) C 1 - C 2 0.61 10.62 0.072 18. CR ( 1) C 3 /106. BD*( 1) C 2 - H 11 0.80 10.49 0.082 18. CR ( 1) C 3 /110. BD*( 1) C 4 - C 5 0.79 10.57 0.082 18. CR ( 1) C 3 /111. BD*( 1) C 4 - H 9 0.72 10.51 0.078 19. CR ( 1) C 4 / 47. RY*( 2) C 3 1.77 10.73 0.123 19. CR ( 1) C 4 / 67. RY*( 2) C 5 1.64 11.21 0.121 19. CR ( 1) C 4 /105. BD*( 1) C 2 - C 3 0.94 10.60 0.089 19. CR ( 1) C 4 /109. BD*( 1) C 3 - H 10 0.76 10.46 0.080 19. CR ( 1) C 4 /112. BD*( 1) C 5 - C 6 0.55 10.55 0.069 19. CR ( 1) C 4 /113. BD*( 1) C 5 - O 8 0.70 10.61 0.077 20. CR ( 1) C 5 / 57. RY*( 2) C 4 1.06 10.86 0.096 20. CR ( 1) C 5 / 77. RY*( 2) C 6 1.06 10.86 0.096 20. CR ( 1) C 5 /102. BD*( 1) C 1 - C 6 0.76 10.69 0.081 20. CR ( 1) C 5 /107. BD*( 1) C 3 - C 4 0.76 10.69 0.081 20. CR ( 1) C 5 /111. BD*( 1) C 4 - H 9 0.52 10.54 0.067 20. CR ( 1) C 5 /115. BD*( 1) C 6 - H 7 0.52 10.54 0.067 21. CR ( 1) C 6 / 27. RY*( 2) C 1 1.77 10.73 0.123 21. CR ( 1) C 6 / 67. RY*( 2) C 5 1.64 11.21 0.121 21. CR ( 1) C 6 /101. BD*( 1) C 1 - C 2 0.94 10.60 0.089 21. CR ( 1) C 6 /104. BD*( 1) C 1 - H 12 0.76 10.46 0.080 21. CR ( 1) C 6 /110. BD*( 1) C 4 - C 5 0.55 10.55 0.069 21. CR ( 1) C 6 /113. BD*( 1) C 5 - O 8 0.70 10.61 0.077 22. CR ( 1) O 8 / 66. RY*( 1) C 5 5.11 19.66 0.284 22. CR ( 1) O 8 /110. BD*( 1) C 4 - C 5 0.76 19.33 0.109 22. CR ( 1) O 8 /112. BD*( 1) C 5 - C 6 0.76 19.33 0.109 23. LP ( 1) C 2 / 28. RY*( 3) C 1 1.40 1.93 0.060 23. LP ( 1) C 2 / 29. RY*( 4) C 1 0.71 0.97 0.030 23. LP ( 1) C 2 / 38. RY*( 3) C 2 2.93 0.77 0.055 23. LP ( 1) C 2 / 48. RY*( 3) C 3 1.40 1.93 0.060 23. LP ( 1) C 2 / 49. RY*( 4) C 3 0.71 0.97 0.030 23. LP ( 1) C 2 /103. BD*( 2) C 1 - C 6 73.59 0.15 0.107 23. LP ( 1) C 2 /108. BD*( 2) C 3 - C 4 73.59 0.15 0.107 24. LP ( 1) O 8 / 66. RY*( 1) C 5 14.25 1.49 0.130 24. LP ( 1) O 8 / 90. RY*( 4) O 8 0.63 2.57 0.036 24. LP ( 1) O 8 /110. BD*( 1) C 4 - C 5 2.37 1.16 0.047 24. LP ( 1) O 8 /112. BD*( 1) C 5 - C 6 2.37 1.16 0.047 25. LP ( 2) O 8 / 67. RY*( 2) C 5 1.48 1.38 0.041 25. LP ( 2) O 8 / 69. RY*( 4) C 5 1.76 2.44 0.060 25. LP ( 2) O 8 /110. BD*( 1) C 4 - C 5 16.89 0.71 0.099 25. LP ( 2) O 8 /112. BD*( 1) C 5 - C 6 16.89 0.71 0.099 103. BD*( 2) C 1 - C 6 / 29. RY*( 4) C 1 2.56 0.82 0.097 103. BD*( 2) C 1 - C 6 / 78. RY*( 3) C 6 2.43 0.67 0.085 108. BD*( 2) C 3 - C 4 / 49. RY*( 4) C 3 2.56 0.82 0.097 108. BD*( 2) C 3 - C 4 / 58. RY*( 3) C 4 2.43 0.67 0.085 114. BD*( 2) C 5 - O 8 / 68. RY*( 3) C 5 2.85 1.84 0.129 114. BD*( 2) C 5 - O 8 / 74. RY*( 9) C 5 3.06 0.75 0.086 114. BD*( 2) C 5 - O 8 / 88. RY*( 2) O 8 2.62 1.02 0.092 114. BD*( 2) C 5 - O 8 / 94. RY*( 8) O 8 0.66 2.08 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H5O) 1. BD ( 1) C 1 - C 2 1.97899 -0.48742 102(g),105(g),109(v),115(v) 77(v),47(v),106(g),104(g) 46(v) 2. BD ( 1) C 1 - C 6 1.98110 -0.49870 101(g),106(v),113(v),112(g) 115(g),37(v),67(v),104(g) 36(v) 3. BD ( 2) C 1 - C 6 1.80271 -0.05516 23(v),114(v),38(v),103(g) 4. BD ( 1) C 1 - H 12 1.98360 -0.33680 112(v),105(v),76(v),36(v) 102(g),101(g) 5. BD ( 1) C 2 - C 3 1.97899 -0.48742 107(g),101(g),104(v),111(v) 57(v),27(v),106(g),109(g) 26(v) 6. BD ( 1) C 2 - H 11 1.98522 -0.33847 102(v),107(v),26(v),46(v) 101(g),105(g) 7. BD ( 1) C 3 - C 4 1.98110 -0.49870 105(g),106(v),113(v),110(g) 111(g),37(v),67(v),109(g) 36(v) 8. BD ( 2) C 3 - C 4 1.80271 -0.05516 23(v),114(v),38(v),108(g) 9. BD ( 1) C 3 - H 10 1.98360 -0.33680 110(v),101(v),56(v),36(v) 107(g),105(g) 10. BD ( 1) C 4 - C 5 1.98021 -0.44410 109(v),107(g),115(v),47(v) 112(g),76(v),113(g),111(g) 87(v),46(v) 11. BD ( 1) C 4 - H 9 1.98282 -0.31476 105(v),112(v),46(v),66(v) 107(g) 12. BD ( 1) C 5 - C 6 1.98021 -0.44410 104(v),102(g),111(v),27(v) 110(g),56(v),113(g),115(g) 87(v),26(v) 13. BD ( 1) C 5 - O 8 1.99537 -0.74861 110(g),112(g),66(g),102(v) 107(v) 14. BD ( 2) C 5 - O 8 1.98612 -0.10357 103(v),108(v),114(g) 15. BD ( 1) C 6 - H 7 1.98282 -0.31476 101(v),110(v),26(v),66(v) 102(g) 16. CR ( 1) C 1 1.99909 -9.85618 37(v),77(v),76(v),112(v) 106(v),115(v),105(v) 17. CR ( 1) C 2 1.99908 -9.84480 27(v),47(v),102(v),107(v) 104(v),109(v),30(v),50(v) 18. CR ( 1) C 3 1.99909 -9.85618 37(v),57(v),56(v),110(v) 106(v),111(v),101(v) 19. CR ( 1) C 4 1.99905 -9.83551 47(v),67(v),105(v),109(v) 113(v),112(v) 20. CR ( 1) C 5 1.99910 -9.89397 57(v),77(v),102(v),107(v) 111(v),115(v) 21. CR ( 1) C 6 1.99905 -9.83551 27(v),67(v),101(v),104(v) 113(v),110(v) 22. CR ( 1) O 8 1.99983 -18.61518 66(v),110(v),112(v) 23. LP ( 1) C 2 1.18392 0.07853 103(v),108(v),38(g),28(v) 48(v),29(v),49(v) 24. LP ( 1) O 8 1.97789 -0.44069 66(v),110(v),112(v),90(g) 25. LP ( 2) O 8 1.89936 0.00048 110(v),112(v),69(v),67(v) 26. RY*( 1) C 1 0.00464 1.45003 27. RY*( 2) C 1 0.00284 0.88954 28. RY*( 3) C 1 0.00120 2.00576 29. RY*( 4) C 1 0.00032 1.04584 30. RY*( 5) C 1 0.00028 1.30440 31. RY*( 6) C 1 0.00011 2.57801 32. RY*( 7) C 1 0.00005 3.96911 33. RY*( 8) C 1 0.00002 2.63426 34. RY*( 9) C 1 0.00001 2.50071 35. RY*( 10) C 1 0.00000 1.87316 36. RY*( 1) C 2 0.00431 1.44474 37. RY*( 2) C 2 0.00257 0.87023 38. RY*( 3) C 2 0.00175 0.84713 39. RY*( 4) C 2 0.00047 2.13239 40. RY*( 5) C 2 0.00020 1.37076 41. RY*( 6) C 2 0.00009 2.55658 42. RY*( 7) C 2 0.00004 3.45965 43. RY*( 8) C 2 0.00001 2.35830 44. RY*( 9) C 2 0.00001 3.25325 45. RY*( 10) C 2 0.00000 1.95760 46. RY*( 1) C 3 0.00464 1.45003 47. RY*( 2) C 3 0.00284 0.88954 48. RY*( 3) C 3 0.00120 2.00576 49. RY*( 4) C 3 0.00032 1.04584 50. RY*( 5) C 3 0.00028 1.30440 51. RY*( 6) C 3 0.00011 2.57801 52. RY*( 7) C 3 0.00005 3.96911 53. RY*( 8) C 3 0.00002 2.63426 54. RY*( 9) C 3 0.00001 2.50071 55. RY*( 10) C 3 0.00000 1.87316 56. RY*( 1) C 4 0.00457 1.43960 57. RY*( 2) C 4 0.00311 0.96846 58. RY*( 3) C 4 0.00148 0.90008 59. RY*( 4) C 4 0.00069 1.46350 60. RY*( 5) C 4 0.00034 2.07390 61. RY*( 6) C 4 0.00008 2.47719 62. RY*( 7) C 4 0.00003 1.99803 63. RY*( 8) C 4 0.00003 3.78364 64. RY*( 9) C 4 0.00001 3.08432 65. RY*( 10) C 4 0.00001 2.32802 66. RY*( 1) C 5 0.01571 1.04786 67. RY*( 2) C 5 0.00836 1.37565 68. RY*( 3) C 5 0.00561 2.08344 69. RY*( 4) C 5 0.00181 2.43826 70. RY*( 5) C 5 0.00129 1.82858 71. RY*( 6) C 5 0.00035 2.10434 72. RY*( 7) C 5 0.00011 2.34210 73. RY*( 8) C 5 0.00008 3.68384 74. RY*( 9) C 5 0.00007 0.99397 75. RY*( 10) C 5 0.00001 2.79973 76. RY*( 1) C 6 0.00457 1.43960 77. RY*( 2) C 6 0.00311 0.96846 78. RY*( 3) C 6 0.00148 0.90008 79. RY*( 4) C 6 0.00069 1.46350 80. RY*( 5) C 6 0.00034 2.07390 81. RY*( 6) C 6 0.00008 2.47719 82. RY*( 7) C 6 0.00003 1.99803 83. RY*( 8) C 6 0.00003 3.78364 84. RY*( 9) C 6 0.00001 3.08432 85. RY*( 10) C 6 0.00001 2.32802 86. RY*( 1) H 7 0.00245 0.76501 87. RY*( 1) O 8 0.00185 1.33969 88. RY*( 2) O 8 0.00128 1.25483 89. RY*( 3) O 8 0.00017 3.04215 90. RY*( 4) O 8 0.00010 2.12861 91. RY*( 5) O 8 0.00001 2.02338 92. RY*( 6) O 8 0.00001 2.08423 93. RY*( 7) O 8 0.00001 2.53608 94. RY*( 8) O 8 0.00000 2.31896 95. RY*( 9) O 8 0.00001 2.13553 96. RY*( 10) O 8 0.00001 3.21330 97. RY*( 1) H 9 0.00245 0.76501 98. RY*( 1) H 10 0.00149 0.73237 99. RY*( 1) H 11 0.00110 0.72473 100. RY*( 1) H 12 0.00149 0.73237 101. BD*( 1) C 1 - C 2 0.01669 0.76283 102. BD*( 1) C 1 - C 6 0.01590 0.79583 103. BD*( 2) C 1 - C 6 0.35598 0.22976 108(r),114(v),23(v),29(g) 78(g) 104. BD*( 1) C 1 - H 12 0.01557 0.62367 105. BD*( 1) C 2 - C 3 0.01669 0.76283 106. BD*( 1) C 2 - H 11 0.01280 0.63154 107. BD*( 1) C 3 - C 4 0.01590 0.79583 108. BD*( 2) C 3 - C 4 0.35598 0.22976 103(r),114(v),23(v),49(g) 58(g) 109. BD*( 1) C 3 - H 10 0.01557 0.62367 110. BD*( 1) C 4 - C 5 0.05420 0.71502 111. BD*( 1) C 4 - H 9 0.01374 0.65100 112. BD*( 1) C 5 - C 6 0.05420 0.71502 113. BD*( 1) C 5 - O 8 0.01073 0.77593 114. BD*( 2) C 5 - O 8 0.49627 0.23965 103(v),108(v),74(g),68(g) 88(g),94(g) 115. BD*( 1) C 6 - H 7 0.01374 0.65100 ------------------------------- Total Lewis 48.44106 ( 96.8821%) Valence non-Lewis 1.46396 ( 2.9279%) Rydberg non-Lewis 0.09498 ( 0.1900%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C6H5O1(1-)\KDEGLOPPER\14-Jan-2 025\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead)\\C6H5O(-1) Phen oxide\\-1,1\C\C,1,1.404897783\C,2,1.404897783,1,117.4857264\C,3,1.3884 06435,2,121.7598202,1,0.,0\C,4,1.451936284,3,122.8249812,2,0.,0\C,1,1. 388406435,2,121.7598202,3,0.,0\H,6,1.090522681,1,120.5405266,2,180.,0\ O,5,1.266138,4,123.3276646,3,180.,0\H,4,1.090522681,3,120.5405266,2,18 0.,0\H,3,1.094021677,2,119.1763534,1,180.,0\H,2,1.088956,1,121.2571368 ,6,180.,0\H,1,1.094021677,2,119.1763534,3,180.,0\\Version=ES64L-G16Rev C.01\State=1-A1\HF=-306.8841584\RMSD=8.286e-09\Dipole=-1.3450264,0.,0. 8164113\Quadrupole=-4.7711237,3.8304132,0.9407105,0.,5.4895042,0.\PG=C 02V [C2(H1C1C1O1),SGV(C4H4)]\\@ The archive entry for this job was punched. THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 10.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 16:57:07 2025.