Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610387/Gau-4088.inp" -scrdir="/scratch/webmo-5066/610387/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4089. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=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; ----------------- furan-2,5-quinone ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 O 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.275 B6 1.275 B7 1.09 B8 1.09 A1 108. A2 108. A3 108. A4 120. A5 120. A6 120. A7 120. D1 0. D2 0. D3 180. D4 180. D5 180. D6 -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 1.424500 3 6 0 1.354780 0.000000 1.864695 4 8 0 2.192080 0.000000 0.712250 5 6 0 1.354780 0.000000 -0.440195 6 8 0 1.619867 0.000000 -1.687333 7 8 0 1.619867 0.000000 3.111833 8 1 0 -0.943968 0.000000 1.969500 9 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.304889 1.424500 0.000000 4 O 2.304889 2.304889 1.424500 0.000000 5 C 1.424500 2.304889 2.304889 1.424500 0.000000 6 O 2.339030 3.508201 3.561906 2.466866 1.275000 7 O 3.508201 2.339030 1.275000 2.466866 3.561906 8 H 2.184034 1.090000 2.301136 3.378679 3.330296 9 H 1.090000 2.184034 3.330296 3.378679 2.301136 6 7 8 9 6 O 0.000000 7 O 4.799166 0.000000 8 H 4.466058 2.806809 0.000000 9 H 2.806809 4.466058 2.514500 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 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 0.712250 -1.156479 2 6 0 -0.000000 -0.712250 -1.156479 3 6 0 0.000000 -1.152445 0.198301 4 8 0 -0.000000 0.000000 1.035601 5 6 0 0.000000 1.152445 0.198301 6 8 0 0.000000 2.399583 0.463389 7 8 0 -0.000000 -2.399583 0.463389 8 1 0 0.000000 -1.257250 -2.100447 9 1 0 0.000000 1.257250 -2.100447 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6826355 2.1836875 1.7003776 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 0.5484671660D+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 **** 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 0.5484671660D+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 **** 7 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 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.4675035644 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 109 RedAO= T EigKep= 1.54D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 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) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=22751672. 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) = -379.243633931 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.24872 -19.19129 -19.19129 -10.36867 -10.36865 Alpha occ. eigenvalues -- -10.26116 -10.26069 -1.13921 -1.05595 -1.03423 Alpha occ. eigenvalues -- -0.85028 -0.72947 -0.64132 -0.61375 -0.51631 Alpha occ. eigenvalues -- -0.50197 -0.49271 -0.45555 -0.45227 -0.42569 Alpha occ. eigenvalues -- -0.41235 -0.35228 -0.31405 -0.31228 -0.30794 Alpha virt. eigenvalues -- -0.14456 0.00429 0.03366 0.06494 0.09149 Alpha virt. eigenvalues -- 0.11588 0.16963 0.22869 0.22952 0.31639 Alpha virt. eigenvalues -- 0.37183 0.40121 0.47325 0.48656 0.51986 Alpha virt. eigenvalues -- 0.54362 0.55625 0.55998 0.56470 0.56908 Alpha virt. eigenvalues -- 0.58705 0.63103 0.72275 0.74558 0.77653 Alpha virt. eigenvalues -- 0.81738 0.82940 0.89852 0.90230 0.92089 Alpha virt. eigenvalues -- 0.98274 0.99465 1.01500 1.02874 1.07266 Alpha virt. eigenvalues -- 1.10237 1.11387 1.29019 1.29478 1.32203 Alpha virt. eigenvalues -- 1.34211 1.37183 1.44497 1.44874 1.46744 Alpha virt. eigenvalues -- 1.56929 1.67621 1.71341 1.71562 1.74582 Alpha virt. eigenvalues -- 1.75777 1.77893 1.79960 1.83634 1.89587 Alpha virt. eigenvalues -- 1.91694 1.97012 2.01588 2.02039 2.04242 Alpha virt. eigenvalues -- 2.16565 2.18734 2.22399 2.32325 2.40975 Alpha virt. eigenvalues -- 2.43933 2.54055 2.55578 2.56602 2.60354 Alpha virt. eigenvalues -- 2.69019 2.79293 2.79609 2.84322 2.95231 Alpha virt. eigenvalues -- 3.01608 3.17242 3.84866 3.95430 4.02128 Alpha virt. eigenvalues -- 4.33545 4.35816 4.40877 4.63949 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.24872 -19.19129 -19.19129 -10.36867 -10.36865 1 1 C 1S -0.00000 -0.00002 0.00002 -0.00128 0.00129 2 2S 0.00011 -0.00005 0.00012 0.00021 -0.00026 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00005 0.00002 -0.00003 0.00007 -0.00007 5 2PZ -0.00005 -0.00003 0.00001 0.00016 -0.00025 6 3S -0.00063 -0.00109 -0.00028 -0.00874 0.00251 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00070 0.00091 0.00057 0.00165 0.00045 9 3PZ 0.00021 -0.00042 -0.00071 -0.00420 0.00100 10 4XX -0.00001 -0.00005 0.00003 0.00012 -0.00014 11 4YY -0.00006 -0.00003 -0.00002 0.00024 -0.00008 12 4ZZ -0.00011 -0.00002 -0.00003 0.00028 -0.00027 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 -0.00001 -0.00003 0.00000 0.00001 -0.00005 16 2 C 1S -0.00000 0.00002 0.00002 0.00128 0.00129 17 2S 0.00011 0.00005 0.00012 -0.00021 -0.00026 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00005 0.00002 0.00003 0.00007 0.00007 20 2PZ -0.00005 0.00003 0.00001 -0.00016 -0.00025 21 3S -0.00063 0.00109 -0.00028 0.00874 0.00251 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00070 0.00091 -0.00057 0.00165 -0.00045 24 3PZ 0.00021 0.00042 -0.00071 0.00420 0.00100 25 4XX -0.00001 0.00005 0.00003 -0.00012 -0.00014 26 4YY -0.00006 0.00003 -0.00002 -0.00024 -0.00008 27 4ZZ -0.00011 0.00002 -0.00003 -0.00028 -0.00027 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 0.00001 -0.00003 -0.00000 0.00001 0.00005 31 3 C 1S -0.00001 0.00007 0.00000 0.70229 0.70209 32 2S 0.00015 -0.00012 0.00040 0.03450 0.03346 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00026 0.00019 -0.00010 0.00039 0.00033 35 2PZ 0.00027 0.00002 0.00003 0.00049 0.00043 36 3S -0.00144 0.00146 -0.00165 -0.00905 -0.00480 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00178 -0.00454 0.00282 -0.00762 -0.00014 39 3PZ -0.00152 0.00067 -0.00045 0.00434 0.00154 40 4XX 0.00001 0.00016 -0.00003 -0.00633 -0.00672 41 4YY 0.00016 0.00053 -0.00045 -0.00551 -0.00552 42 4ZZ 0.00015 0.00013 -0.00001 -0.00616 -0.00635 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 0.00016 -0.00010 0.00011 -0.00001 0.00000 46 4 O 1S 0.99267 0.00000 0.00010 0.00000 0.00005 47 2S 0.02548 0.00000 0.00026 0.00000 0.00074 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00002 0.00000 -0.00013 0.00000 50 2PZ -0.00092 0.00000 -0.00006 0.00000 -0.00004 51 3S 0.01459 0.00000 -0.00184 0.00000 -0.00219 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.00015 0.00000 0.00123 0.00000 54 3PZ -0.00067 0.00000 0.00064 0.00000 0.00143 55 4XX -0.00833 0.00000 0.00013 0.00000 0.00074 56 4YY -0.00836 0.00000 0.00017 0.00000 -0.00048 57 4ZZ -0.00842 0.00000 0.00018 0.00000 -0.00015 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 0.00000 -0.00063 0.00000 61 5 C 1S -0.00001 -0.00007 0.00000 -0.70229 0.70209 62 2S 0.00015 0.00012 0.00040 -0.03450 0.03346 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00026 0.00019 0.00010 0.00039 -0.00033 65 2PZ 0.00027 -0.00002 0.00003 -0.00049 0.00043 66 3S -0.00144 -0.00146 -0.00165 0.00905 -0.00480 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00178 -0.00454 -0.00282 -0.00762 0.00014 69 3PZ -0.00152 -0.00067 -0.00045 -0.00434 0.00154 70 4XX 0.00001 -0.00016 -0.00003 0.00633 -0.00672 71 4YY 0.00016 -0.00053 -0.00045 0.00551 -0.00552 72 4ZZ 0.00015 -0.00013 -0.00001 0.00616 -0.00635 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 -0.00016 -0.00010 -0.00011 -0.00001 -0.00000 76 6 O 1S -0.00000 0.70194 0.70200 -0.00015 -0.00008 77 2S 0.00013 0.01774 0.01801 -0.00111 0.00009 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00002 -0.00070 -0.00071 0.00003 0.00005 80 2PZ -0.00004 -0.00009 -0.00010 -0.00005 0.00005 81 3S -0.00076 0.01165 0.00994 0.00705 -0.00050 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00008 -0.00159 -0.00115 -0.00258 0.00100 84 3PZ 0.00043 -0.00040 -0.00029 0.00000 -0.00012 85 4XX 0.00011 -0.00591 -0.00574 -0.00084 0.00019 86 4YY 0.00008 -0.00559 -0.00547 -0.00018 -0.00038 87 4ZZ 0.00004 -0.00590 -0.00571 -0.00076 0.00010 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 -0.00007 0.00010 0.00008 0.00003 -0.00005 91 7 O 1S -0.00000 -0.70194 0.70200 0.00015 -0.00008 92 2S 0.00013 -0.01774 0.01801 0.00111 0.00009 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00002 -0.00070 0.00071 0.00003 -0.00005 95 2PZ -0.00004 0.00009 -0.00010 0.00005 0.00005 96 3S -0.00076 -0.01165 0.00994 -0.00705 -0.00050 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00008 -0.00159 0.00115 -0.00258 -0.00100 99 3PZ 0.00043 0.00040 -0.00029 -0.00000 -0.00012 100 4XX 0.00011 0.00591 -0.00574 0.00084 0.00019 101 4YY 0.00008 0.00559 -0.00547 0.00018 -0.00038 102 4ZZ 0.00004 0.00590 -0.00571 0.00076 0.00010 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00007 0.00010 -0.00008 0.00003 0.00005 106 8 H 1S 0.00012 0.00004 -0.00006 0.00009 -0.00007 107 2S 0.00028 0.00024 -0.00042 0.00083 0.00005 108 9 H 1S 0.00012 -0.00004 -0.00006 -0.00009 -0.00007 109 2S 0.00028 -0.00024 -0.00042 -0.00083 0.00005 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.26116 -10.26069 -1.13921 -1.05595 -1.03423 1 1 C 1S 0.70188 0.70216 -0.02708 -0.01456 -0.00477 2 2S 0.03473 0.03548 0.05079 0.02678 0.01120 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00014 -0.00019 -0.00762 0.01869 0.01574 5 2PZ 0.00029 0.00043 0.03591 0.02064 0.00451 6 3S -0.00709 -0.01685 0.01811 -0.01588 0.00536 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00016 0.00313 -0.00949 0.02107 0.01747 9 3PZ -0.00137 -0.00385 0.00894 -0.00450 -0.01280 10 4XX -0.00687 -0.00660 -0.00323 -0.00199 -0.00011 11 4YY -0.00689 -0.00634 -0.00025 -0.00067 0.00119 12 4ZZ -0.00660 -0.00627 0.00578 0.00441 0.00097 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 -0.00005 -0.00004 0.00364 0.00386 16 2 C 1S 0.70188 -0.70216 -0.02708 0.01456 -0.00477 17 2S 0.03473 -0.03548 0.05079 -0.02678 0.01120 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00014 -0.00019 0.00762 0.01869 -0.01574 20 2PZ 0.00029 -0.00043 0.03591 -0.02064 0.00451 21 3S -0.00709 0.01685 0.01811 0.01588 0.00536 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00016 0.00313 0.00949 0.02107 -0.01747 24 3PZ -0.00137 0.00385 0.00894 0.00450 -0.01280 25 4XX -0.00687 0.00660 -0.00323 0.00199 -0.00011 26 4YY -0.00689 0.00634 -0.00025 0.00067 0.00119 27 4ZZ -0.00660 0.00627 0.00578 -0.00441 0.00097 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 0.00002 -0.00005 0.00004 0.00364 -0.00386 31 3 C 1S -0.00154 0.00154 -0.08394 0.08347 -0.04289 32 2S -0.00039 0.00029 0.16517 -0.16225 0.08935 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00002 0.00007 0.05463 0.11609 -0.17010 35 2PZ 0.00030 -0.00018 0.04187 -0.02223 -0.00519 36 3S 0.00349 -0.00622 0.03076 -0.05500 0.02789 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00120 -0.00048 -0.01409 -0.06585 0.03488 39 3PZ -0.00113 0.00241 -0.01643 0.01787 0.00026 40 4XX -0.00012 0.00011 -0.01359 0.01444 -0.00688 41 4YY -0.00012 0.00020 0.01394 -0.01114 0.00710 42 4ZZ -0.00033 0.00039 -0.00523 0.01189 -0.01001 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 -0.00010 0.00927 0.00606 -0.01362 46 4 O 1S 0.00007 0.00000 -0.17790 0.00000 0.08711 47 2S 0.00024 0.00000 0.38417 0.00000 -0.18993 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00004 0.00000 0.04411 0.00000 50 2PZ -0.00006 0.00000 -0.10797 0.00000 0.04761 51 3S -0.00194 0.00000 0.41814 0.00000 -0.23341 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.00000 0.00000 0.02474 0.00000 54 3PZ 0.00051 0.00000 -0.07054 0.00000 0.03607 55 4XX 0.00016 0.00000 -0.01389 0.00000 0.00531 56 4YY 0.00020 0.00000 0.00615 0.00000 0.00636 57 4ZZ 0.00027 0.00000 0.00380 0.00000 -0.00149 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 0.00000 -0.00636 0.00000 61 5 C 1S -0.00154 -0.00154 -0.08394 -0.08347 -0.04289 62 2S -0.00039 -0.00029 0.16517 0.16225 0.08935 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00002 0.00007 -0.05463 0.11609 0.17010 65 2PZ 0.00030 0.00018 0.04187 0.02223 -0.00519 66 3S 0.00349 0.00622 0.03076 0.05500 0.02789 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00120 -0.00048 0.01409 -0.06585 -0.03488 69 3PZ -0.00113 -0.00241 -0.01643 -0.01787 0.00026 70 4XX -0.00012 -0.00011 -0.01359 -0.01444 -0.00688 71 4YY -0.00012 -0.00020 0.01394 0.01114 0.00710 72 4ZZ -0.00033 -0.00039 -0.00523 -0.01189 -0.01001 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 -0.00006 -0.00010 -0.00927 0.00606 0.01362 76 6 O 1S -0.00002 0.00004 -0.04341 -0.13790 -0.13445 77 2S -0.00012 0.00015 0.09608 0.29537 0.29442 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00001 -0.00003 -0.04168 -0.10536 -0.09606 80 2PZ 0.00001 -0.00004 -0.00550 -0.02298 -0.02434 81 3S 0.00048 -0.00113 0.08058 0.33170 0.30111 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00007 0.00032 -0.02031 -0.05548 -0.04134 84 3PZ -0.00006 0.00040 0.00339 -0.01133 -0.01372 85 4XX -0.00010 0.00007 -0.00141 -0.00791 -0.00547 86 4YY -0.00003 0.00015 0.00596 0.00595 0.00500 87 4ZZ -0.00001 0.00015 -0.00315 -0.01022 -0.00698 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 0.00003 -0.00004 -0.00076 0.00357 0.00442 91 7 O 1S -0.00002 -0.00004 -0.04341 0.13790 -0.13445 92 2S -0.00012 -0.00015 0.09608 -0.29537 0.29442 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00001 -0.00003 0.04168 -0.10536 0.09606 95 2PZ 0.00001 0.00004 -0.00550 0.02298 -0.02434 96 3S 0.00048 0.00113 0.08058 -0.33170 0.30111 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00007 0.00032 0.02031 -0.05548 0.04134 99 3PZ -0.00006 -0.00040 0.00339 0.01133 -0.01372 100 4XX -0.00010 -0.00007 -0.00141 0.00791 -0.00547 101 4YY -0.00003 -0.00015 0.00596 -0.00595 0.00500 102 4ZZ -0.00001 -0.00015 -0.00315 0.01022 -0.00698 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00003 -0.00004 0.00076 0.00357 -0.00442 106 8 H 1S -0.00038 0.00035 0.00554 -0.00441 0.00203 107 2S 0.00094 -0.00038 0.00403 0.00238 -0.00832 108 9 H 1S -0.00038 -0.00035 0.00554 0.00441 0.00203 109 2S 0.00094 0.00038 0.00403 -0.00238 -0.00832 11 12 13 14 15 (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -0.85028 -0.72947 -0.64132 -0.61375 -0.51631 1 1 C 1S -0.14156 -0.08704 0.08012 0.05209 -0.00486 2 2S 0.27706 0.17977 -0.16496 -0.10717 0.00879 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.07778 0.09009 -0.10499 0.05914 -0.23914 5 2PZ 0.04754 0.08124 0.01354 0.26429 0.04885 6 3S 0.20117 0.14347 -0.16562 -0.11041 0.00452 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00627 0.00096 -0.05313 0.01333 -0.07923 9 3PZ 0.00430 -0.01427 0.00636 0.08454 0.03087 10 4XX -0.01450 -0.00750 0.00661 0.00308 -0.00098 11 4YY 0.00469 -0.01259 0.00681 -0.00682 0.00400 12 4ZZ 0.00153 0.01166 -0.00314 0.00495 -0.00828 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 -0.00493 0.00183 0.00266 0.00349 -0.00529 16 2 C 1S -0.14156 0.08704 -0.08012 0.05209 -0.00486 17 2S 0.27706 -0.17977 0.16496 -0.10717 0.00879 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.07778 0.09009 -0.10499 -0.05914 0.23914 20 2PZ 0.04754 -0.08124 -0.01354 0.26429 0.04885 21 3S 0.20117 -0.14347 0.16562 -0.11041 0.00452 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00627 0.00096 -0.05313 -0.01333 0.07923 24 3PZ 0.00430 0.01427 -0.00636 0.08454 0.03087 25 4XX -0.01450 0.00750 -0.00661 0.00308 -0.00098 26 4YY 0.00469 0.01259 -0.00681 -0.00682 0.00400 27 4ZZ 0.00153 -0.01166 0.00314 0.00495 -0.00828 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 0.00493 0.00183 0.00266 -0.00349 0.00529 31 3 C 1S -0.03403 0.10255 0.03523 -0.06569 0.05115 32 2S 0.07180 -0.22729 -0.07913 0.15132 -0.12747 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.05123 -0.14253 -0.09886 0.06088 0.16276 35 2PZ -0.14135 0.07334 -0.23287 -0.11886 0.02706 36 3S 0.03693 -0.17576 -0.07056 0.09078 -0.11787 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.02446 -0.02293 -0.00546 0.03271 0.04171 39 3PZ -0.01358 0.04005 -0.02509 -0.03018 0.01096 40 4XX -0.00257 0.00960 0.00583 -0.00474 0.00299 41 4YY -0.00664 0.01592 -0.00222 -0.00174 0.01486 42 4ZZ 0.00697 -0.00942 0.00308 -0.00660 -0.00097 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 -0.01193 -0.00744 -0.01370 -0.00603 -0.00657 46 4 O 1S 0.07027 0.00000 0.00000 0.06098 0.01305 47 2S -0.16273 0.00000 0.00000 -0.14446 -0.02820 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.22794 0.36405 0.00000 0.00000 50 2PZ -0.03468 0.00000 0.00000 -0.16213 -0.13191 51 3S -0.19959 0.00000 0.00000 -0.20570 -0.05400 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.11572 0.18931 0.00000 0.00000 54 3PZ -0.01288 0.00000 0.00000 -0.09153 -0.07594 55 4XX -0.00084 0.00000 0.00000 -0.00409 -0.00223 56 4YY -0.00548 0.00000 0.00000 -0.00485 -0.00909 57 4ZZ 0.00939 0.00000 0.00000 0.01753 0.01196 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 -0.02095 -0.01884 0.00000 0.00000 61 5 C 1S -0.03403 -0.10255 -0.03523 -0.06569 0.05115 62 2S 0.07180 0.22729 0.07913 0.15132 -0.12747 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.05123 -0.14253 -0.09886 -0.06088 -0.16276 65 2PZ -0.14135 -0.07334 0.23287 -0.11886 0.02706 66 3S 0.03693 0.17576 0.07056 0.09078 -0.11787 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.02446 -0.02293 -0.00546 -0.03271 -0.04171 69 3PZ -0.01358 -0.04005 0.02509 -0.03018 0.01096 70 4XX -0.00257 -0.00960 -0.00583 -0.00474 0.00299 71 4YY -0.00664 -0.01592 0.00222 -0.00174 0.01486 72 4ZZ 0.00697 0.00942 -0.00308 -0.00660 -0.00097 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 0.01193 -0.00744 -0.01370 0.00603 0.00657 76 6 O 1S 0.02639 0.06441 0.01243 0.02416 -0.06922 77 2S -0.06297 -0.14704 -0.02579 -0.05990 0.14731 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00930 -0.03072 -0.03635 -0.03658 0.23398 80 2PZ -0.01868 -0.01944 0.07218 -0.03912 0.09600 81 3S -0.04920 -0.17710 -0.04508 -0.05562 0.28387 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00167 -0.01863 -0.01799 -0.02771 0.10980 84 3PZ -0.00953 -0.00403 0.04096 -0.02215 0.04899 85 4XX -0.00076 -0.00028 0.00073 -0.00206 -0.00046 86 4YY -0.00144 0.00756 0.00688 0.00260 -0.02001 87 4ZZ 0.00079 0.00218 -0.00254 -0.00051 -0.00555 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 0.00317 0.00243 -0.00730 0.00494 -0.00783 91 7 O 1S 0.02639 -0.06441 -0.01243 0.02416 -0.06922 92 2S -0.06297 0.14704 0.02579 -0.05990 0.14731 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00930 -0.03072 -0.03635 0.03658 -0.23398 95 2PZ -0.01868 0.01944 -0.07218 -0.03912 0.09600 96 3S -0.04920 0.17710 0.04508 -0.05562 0.28387 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00167 -0.01863 -0.01799 0.02771 -0.10980 99 3PZ -0.00953 0.00403 -0.04096 -0.02215 0.04899 100 4XX -0.00076 0.00028 -0.00073 -0.00206 -0.00046 101 4YY -0.00144 -0.00756 -0.00688 0.00260 -0.02001 102 4ZZ 0.00079 -0.00218 0.00254 -0.00051 -0.00555 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00317 0.00243 -0.00730 -0.00494 0.00783 106 8 H 1S 0.06171 -0.05563 0.09525 -0.13678 -0.08546 107 2S 0.00536 -0.00780 0.03295 -0.06499 -0.05019 108 9 H 1S 0.06171 0.05563 -0.09525 -0.13678 -0.08546 109 2S 0.00536 0.00780 -0.03295 -0.06499 -0.05019 16 17 18 19 20 (B1)--O (B2)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -0.50197 -0.49271 -0.45555 -0.45227 -0.42569 1 1 C 1S 0.00000 0.04188 -0.00409 0.00716 -0.02304 2 2S 0.00000 -0.08212 0.01508 -0.02219 0.05037 3 2PX 0.12919 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05795 -0.02025 0.29621 -0.09703 5 2PZ 0.00000 0.23384 0.17233 0.00827 0.15840 6 3S 0.00000 -0.16544 0.02362 0.01071 0.11199 7 3PX 0.06451 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00265 -0.01523 0.10457 -0.00819 9 3PZ 0.00000 0.04546 0.05928 0.02639 0.07462 10 4XX 0.00000 0.00321 0.00056 -0.00108 -0.00089 11 4YY 0.00000 0.00188 -0.00658 -0.00766 0.00437 12 4ZZ 0.00000 -0.00403 0.00134 0.01180 -0.00863 13 4XY -0.00369 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00976 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.02076 0.00892 -0.00223 0.00451 16 2 C 1S 0.00000 -0.04188 0.00409 0.00716 -0.02304 17 2S 0.00000 0.08212 -0.01508 -0.02219 0.05037 18 2PX 0.12919 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.05795 -0.02025 -0.29621 0.09703 20 2PZ 0.00000 -0.23384 -0.17233 0.00827 0.15840 21 3S 0.00000 0.16544 -0.02362 0.01071 0.11199 22 3PX 0.06451 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00265 -0.01523 -0.10457 0.00819 24 3PZ 0.00000 -0.04546 -0.05928 0.02639 0.07462 25 4XX 0.00000 -0.00321 -0.00056 -0.00108 -0.00089 26 4YY 0.00000 -0.00188 0.00658 -0.00766 0.00437 27 4ZZ 0.00000 0.00403 -0.00134 0.01180 -0.00863 28 4XY 0.00369 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00976 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.02076 0.00892 0.00223 -0.00451 31 3 C 1S 0.00000 0.04667 -0.00844 0.02281 0.02660 32 2S 0.00000 -0.10819 0.01937 -0.05677 -0.06510 33 2PX 0.25183 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.09625 -0.23997 0.11394 -0.08764 35 2PZ 0.00000 0.15701 0.14757 -0.16929 -0.15940 36 3S 0.00000 -0.12305 -0.00070 -0.07071 -0.08141 37 3PX 0.12651 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.02930 -0.00097 -0.02073 -0.04022 39 3PZ 0.00000 0.07311 0.02992 -0.04514 0.01001 40 4XX 0.00000 0.00310 -0.00380 0.00349 0.00355 41 4YY 0.00000 0.00350 0.00512 -0.00337 -0.01569 42 4ZZ 0.00000 0.00915 -0.00983 0.00711 0.01369 43 4XY 0.00899 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00327 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00995 -0.00415 0.01706 -0.00481 46 4 O 1S 0.00000 0.00000 0.00000 -0.02539 -0.06434 47 2S 0.00000 0.00000 0.00000 0.05126 0.13665 48 2PX 0.38024 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.18293 0.06814 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.03132 0.50966 51 3S 0.00000 0.00000 0.00000 0.15297 0.26041 52 3PX 0.23676 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.09902 0.03400 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.03914 0.31255 55 4XX 0.00000 0.00000 0.00000 -0.00305 0.00364 56 4YY 0.00000 0.00000 0.00000 -0.01327 -0.00017 57 4ZZ 0.00000 0.00000 0.00000 0.00152 -0.02817 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.02563 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00306 -0.00782 0.00000 0.00000 61 5 C 1S 0.00000 -0.04667 0.00844 0.02281 0.02660 62 2S 0.00000 0.10819 -0.01937 -0.05677 -0.06510 63 2PX 0.25183 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.09625 -0.23997 -0.11394 0.08764 65 2PZ 0.00000 -0.15701 -0.14757 -0.16929 -0.15940 66 3S 0.00000 0.12305 0.00070 -0.07071 -0.08141 67 3PX 0.12651 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.02930 -0.00097 0.02073 0.04022 69 3PZ 0.00000 -0.07311 -0.02992 -0.04514 0.01001 70 4XX 0.00000 -0.00310 0.00380 0.00349 0.00355 71 4YY 0.00000 -0.00350 -0.00512 -0.00337 -0.01569 72 4ZZ 0.00000 -0.00915 0.00983 0.00711 0.01369 73 4XY -0.00899 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00327 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00995 -0.00415 -0.01706 0.00481 76 6 O 1S 0.00000 0.03439 -0.05207 -0.03442 -0.00272 77 2S 0.00000 -0.07915 0.11318 0.07074 0.00846 78 2PX 0.15068 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.14416 0.33124 0.25969 0.04712 80 2PZ 0.00000 -0.11468 0.01174 -0.09765 -0.09574 81 3S 0.00000 -0.11272 0.19672 0.13889 -0.00491 82 3PX 0.07816 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.08225 0.18313 0.14269 0.03477 84 3PZ 0.00000 -0.06160 0.00346 -0.06479 -0.06294 85 4XX 0.00000 -0.00237 0.00225 -0.00002 0.00066 86 4YY 0.00000 0.00842 -0.02029 -0.01752 -0.00282 87 4ZZ 0.00000 0.00093 0.00188 0.00373 0.00495 88 4XY -0.01250 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00248 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00966 -0.00059 0.00568 0.00829 91 7 O 1S 0.00000 -0.03439 0.05207 -0.03442 -0.00272 92 2S 0.00000 0.07915 -0.11318 0.07074 0.00846 93 2PX 0.15068 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.14416 0.33124 -0.25969 -0.04712 95 2PZ 0.00000 0.11468 -0.01174 -0.09765 -0.09574 96 3S 0.00000 0.11272 -0.19672 0.13889 -0.00491 97 3PX 0.07816 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.08225 0.18313 -0.14269 -0.03477 99 3PZ 0.00000 0.06160 -0.00346 -0.06479 -0.06294 100 4XX 0.00000 0.00237 -0.00225 -0.00002 0.00066 101 4YY 0.00000 -0.00842 0.02029 -0.01752 -0.00282 102 4ZZ 0.00000 -0.00093 -0.00188 0.00373 0.00495 103 4XY 0.01250 0.00000 0.00000 0.00000 0.00000 104 4XZ -0.00248 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00966 -0.00059 -0.00568 -0.00829 106 8 H 1S 0.00000 0.18704 0.09350 0.08686 -0.10182 107 2S 0.00000 0.14249 0.07103 0.08757 -0.09766 108 9 H 1S 0.00000 -0.18704 -0.09350 0.08686 -0.10182 109 2S 0.00000 -0.14249 -0.07103 0.08757 -0.09766 21 22 23 24 25 (A2)--O (B1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -0.41235 -0.35228 -0.31405 -0.31228 -0.30794 1 1 C 1S 0.00000 0.00000 0.00000 -0.01486 -0.03037 2 2S 0.00000 0.00000 0.00000 0.02987 0.05942 3 2PX 0.07651 -0.16824 0.32304 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.17400 0.01577 5 2PZ 0.00000 0.00000 0.00000 0.10245 0.10039 6 3S 0.00000 0.00000 0.00000 0.11156 0.27003 7 3PX 0.04884 -0.11124 0.23716 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07410 -0.08579 9 3PZ 0.00000 0.00000 0.00000 0.08531 0.08624 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00176 11 4YY 0.00000 0.00000 0.00000 -0.00696 -0.00574 12 4ZZ 0.00000 0.00000 0.00000 0.00586 0.00161 13 4XY 0.00599 0.00314 -0.01515 0.00000 0.00000 14 4XZ 0.00781 -0.00316 0.00318 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00383 0.00432 16 2 C 1S 0.00000 0.00000 0.00000 -0.01486 0.03037 17 2S 0.00000 0.00000 0.00000 0.02987 -0.05942 18 2PX -0.07651 -0.16824 0.32304 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.17400 0.01577 20 2PZ 0.00000 0.00000 0.00000 0.10245 -0.10039 21 3S 0.00000 0.00000 0.00000 0.11156 -0.27003 22 3PX -0.04884 -0.11124 0.23716 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.07410 -0.08579 24 3PZ 0.00000 0.00000 0.00000 0.08531 -0.08624 25 4XX 0.00000 0.00000 0.00000 0.00001 0.00176 26 4YY 0.00000 0.00000 0.00000 -0.00696 0.00574 27 4ZZ 0.00000 0.00000 0.00000 0.00586 -0.00161 28 4XY 0.00599 -0.00314 0.01515 0.00000 0.00000 29 4XZ -0.00781 -0.00316 0.00318 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00383 0.00432 31 3 C 1S 0.00000 0.00000 0.00000 -0.01288 0.01052 32 2S 0.00000 0.00000 0.00000 0.03039 -0.02969 33 2PX -0.28044 -0.08178 -0.03300 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.05899 -0.02145 35 2PZ 0.00000 0.00000 0.00000 -0.03715 0.05249 36 3S 0.00000 0.00000 0.00000 0.04324 -0.00812 37 3PX -0.15166 -0.03087 -0.03559 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.01380 0.00073 39 3PZ 0.00000 0.00000 0.00000 0.09868 -0.06879 40 4XX 0.00000 0.00000 0.00000 0.00314 -0.00240 41 4YY 0.00000 0.00000 0.00000 -0.02512 0.01377 42 4ZZ 0.00000 0.00000 0.00000 0.02024 -0.00906 43 4XY 0.01515 0.02539 0.02091 0.00000 0.00000 44 4XZ -0.00010 0.01512 -0.01701 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.02246 0.03315 46 4 O 1S 0.00000 0.00000 0.00000 0.01836 0.00000 47 2S 0.00000 0.00000 0.00000 -0.03446 0.00000 48 2PX 0.00000 0.48717 -0.03661 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 -0.20666 50 2PZ 0.00000 0.00000 0.00000 0.19363 0.00000 51 3S 0.00000 0.00000 0.00000 -0.16410 0.00000 52 3PX 0.00000 0.35827 -0.01545 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.16004 54 3PZ 0.00000 0.00000 0.00000 0.15556 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00685 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00948 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.00118 0.00000 58 4XY 0.01120 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.02051 -0.00255 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00396 61 5 C 1S 0.00000 0.00000 0.00000 -0.01288 -0.01052 62 2S 0.00000 0.00000 0.00000 0.03039 0.02969 63 2PX 0.28044 -0.08178 -0.03300 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.05899 -0.02145 65 2PZ 0.00000 0.00000 0.00000 -0.03715 -0.05249 66 3S 0.00000 0.00000 0.00000 0.04324 0.00812 67 3PX 0.15166 -0.03087 -0.03559 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.01380 0.00073 69 3PZ 0.00000 0.00000 0.00000 0.09868 0.06879 70 4XX 0.00000 0.00000 0.00000 0.00314 0.00240 71 4YY 0.00000 0.00000 0.00000 -0.02512 -0.01377 72 4ZZ 0.00000 0.00000 0.00000 0.02024 0.00906 73 4XY 0.01515 -0.02539 -0.02091 0.00000 0.00000 74 4XZ 0.00010 0.01512 -0.01701 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.02246 0.03315 76 6 O 1S 0.00000 0.00000 0.00000 0.00105 0.00016 77 2S 0.00000 0.00000 0.00000 -0.00458 0.00132 78 2PX 0.33588 -0.25062 -0.29108 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.01441 -0.06825 80 2PZ 0.00000 0.00000 0.00000 0.41443 0.43596 81 3S 0.00000 0.00000 0.00000 -0.01348 -0.01354 82 3PX 0.20988 -0.17547 -0.20744 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.01116 -0.04497 84 3PZ 0.00000 0.00000 0.00000 0.27643 0.29416 85 4XX 0.00000 0.00000 0.00000 0.00079 0.00096 86 4YY 0.00000 0.00000 0.00000 0.00215 0.00573 87 4ZZ 0.00000 0.00000 0.00000 -0.00345 -0.00524 88 4XY -0.02177 0.01317 0.01369 0.00000 0.00000 89 4XZ -0.00493 0.00431 0.00188 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.01448 -0.01474 91 7 O 1S 0.00000 0.00000 0.00000 0.00105 -0.00016 92 2S 0.00000 0.00000 0.00000 -0.00458 -0.00132 93 2PX -0.33588 -0.25062 -0.29108 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 -0.01441 -0.06825 95 2PZ 0.00000 0.00000 0.00000 0.41443 -0.43596 96 3S 0.00000 0.00000 0.00000 -0.01348 0.01354 97 3PX -0.20988 -0.17547 -0.20744 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.01116 -0.04497 99 3PZ 0.00000 0.00000 0.00000 0.27643 -0.29416 100 4XX 0.00000 0.00000 0.00000 0.00079 -0.00096 101 4YY 0.00000 0.00000 0.00000 0.00215 -0.00573 102 4ZZ 0.00000 0.00000 0.00000 -0.00345 0.00524 103 4XY -0.02177 -0.01317 -0.01369 0.00000 0.00000 104 4XZ 0.00493 0.00431 0.00188 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.01448 -0.01474 106 8 H 1S 0.00000 0.00000 0.00000 0.02948 0.02357 107 2S 0.00000 0.00000 0.00000 0.03019 0.02967 108 9 H 1S 0.00000 0.00000 0.00000 0.02948 -0.02357 109 2S 0.00000 0.00000 0.00000 0.03019 -0.02967 26 27 28 29 30 (A2)--V (B1)--V (A2)--V (A1)--V (A1)--V Eigenvalues -- -0.14456 0.00429 0.03366 0.06494 0.09149 1 1 C 1S 0.00000 0.00000 0.00000 0.05411 0.04195 2 2S 0.00000 0.00000 0.00000 -0.12147 -0.04273 3 2PX -0.28631 -0.15735 0.35128 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.10098 -0.10176 5 2PZ 0.00000 0.00000 0.00000 0.06478 0.19100 6 3S 0.00000 0.00000 0.00000 -0.70127 -0.79366 7 3PX -0.28497 -0.20158 0.56216 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.29657 -0.34277 9 3PZ 0.00000 0.00000 0.00000 0.21345 0.41012 10 4XX 0.00000 0.00000 0.00000 0.00035 -0.00469 11 4YY 0.00000 0.00000 0.00000 -0.01215 0.00400 12 4ZZ 0.00000 0.00000 0.00000 0.01158 0.01458 13 4XY -0.01473 0.01413 0.01527 0.00000 0.00000 14 4XZ -0.01195 0.02574 -0.01354 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01028 -0.01466 16 2 C 1S 0.00000 0.00000 0.00000 0.05411 0.04195 17 2S 0.00000 0.00000 0.00000 -0.12147 -0.04273 18 2PX 0.28631 -0.15735 -0.35128 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.10098 0.10176 20 2PZ 0.00000 0.00000 0.00000 0.06478 0.19100 21 3S 0.00000 0.00000 0.00000 -0.70127 -0.79366 22 3PX 0.28497 -0.20158 -0.56216 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.29657 0.34277 24 3PZ 0.00000 0.00000 0.00000 0.21345 0.41012 25 4XX 0.00000 0.00000 0.00000 0.00035 -0.00469 26 4YY 0.00000 0.00000 0.00000 -0.01215 0.00400 27 4ZZ 0.00000 0.00000 0.00000 0.01158 0.01458 28 4XY -0.01473 -0.01413 0.01527 0.00000 0.00000 29 4XZ 0.01195 0.02574 0.01354 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01028 0.01466 31 3 C 1S 0.00000 0.00000 0.00000 -0.07855 0.05861 32 2S 0.00000 0.00000 0.00000 0.12480 -0.08185 33 2PX 0.25422 0.41823 0.34787 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.14025 -0.04194 35 2PZ 0.00000 0.00000 0.00000 0.17096 -0.21264 36 3S 0.00000 0.00000 0.00000 0.81873 -0.69787 37 3PX 0.15462 0.41529 0.38158 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02343 -0.06899 39 3PZ 0.00000 0.00000 0.00000 0.20256 -0.30441 40 4XX 0.00000 0.00000 0.00000 0.01114 -0.01403 41 4YY 0.00000 0.00000 0.00000 -0.02129 0.03495 42 4ZZ 0.00000 0.00000 0.00000 -0.00974 -0.00716 43 4XY 0.02106 0.00670 0.01033 0.00000 0.00000 44 4XZ -0.01755 -0.00947 0.01942 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01388 -0.01592 46 4 O 1S 0.00000 0.00000 0.00000 0.08940 -0.06755 47 2S 0.00000 0.00000 0.00000 -0.21449 0.10832 48 2PX 0.00000 -0.31585 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 0.25623 -0.04641 51 3S 0.00000 0.00000 0.00000 -0.71984 0.73515 52 3PX 0.00000 -0.30100 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.32208 -0.16108 55 4XX 0.00000 0.00000 0.00000 0.00995 -0.02550 56 4YY 0.00000 0.00000 0.00000 0.02497 -0.04326 57 4ZZ 0.00000 0.00000 0.00000 -0.00784 0.00393 58 4XY -0.01403 0.00000 -0.02900 0.00000 0.00000 59 4XZ 0.00000 -0.00768 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 -0.07855 0.05861 62 2S 0.00000 0.00000 0.00000 0.12480 -0.08185 63 2PX -0.25422 0.41823 -0.34787 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.14025 0.04194 65 2PZ 0.00000 0.00000 0.00000 0.17096 -0.21264 66 3S 0.00000 0.00000 0.00000 0.81873 -0.69787 67 3PX -0.15462 0.41529 -0.38158 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.02343 0.06899 69 3PZ 0.00000 0.00000 0.00000 0.20256 -0.30441 70 4XX 0.00000 0.00000 0.00000 0.01114 -0.01403 71 4YY 0.00000 0.00000 0.00000 -0.02129 0.03495 72 4ZZ 0.00000 0.00000 0.00000 -0.00974 -0.00716 73 4XY 0.02106 -0.00670 0.01033 0.00000 0.00000 74 4XZ 0.01755 -0.00947 -0.01942 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.01388 0.01592 76 6 O 1S 0.00000 0.00000 0.00000 0.02436 -0.03048 77 2S 0.00000 0.00000 0.00000 -0.04452 0.07897 78 2PX 0.29997 -0.24177 0.16635 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.13362 -0.17706 80 2PZ 0.00000 0.00000 0.00000 -0.10829 0.06130 81 3S 0.00000 0.00000 0.00000 -0.30073 0.25458 82 3PX 0.24851 -0.25489 0.19292 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.21767 -0.23222 84 3PZ 0.00000 0.00000 0.00000 -0.09505 0.06588 85 4XX 0.00000 0.00000 0.00000 0.00975 -0.00426 86 4YY 0.00000 0.00000 0.00000 0.00023 0.00064 87 4ZZ 0.00000 0.00000 0.00000 0.00467 -0.00132 88 4XY -0.00383 -0.00663 0.00741 0.00000 0.00000 89 4XZ 0.00077 -0.00112 -0.00309 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00692 0.00467 91 7 O 1S 0.00000 0.00000 0.00000 0.02436 -0.03048 92 2S 0.00000 0.00000 0.00000 -0.04452 0.07897 93 2PX -0.29997 -0.24177 -0.16635 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 -0.13362 0.17706 95 2PZ 0.00000 0.00000 0.00000 -0.10829 0.06130 96 3S 0.00000 0.00000 0.00000 -0.30073 0.25458 97 3PX -0.24851 -0.25489 -0.19292 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.21767 0.23222 99 3PZ 0.00000 0.00000 0.00000 -0.09505 0.06588 100 4XX 0.00000 0.00000 0.00000 0.00975 -0.00426 101 4YY 0.00000 0.00000 0.00000 0.00023 0.00064 102 4ZZ 0.00000 0.00000 0.00000 0.00467 -0.00132 103 4XY -0.00383 0.00663 0.00741 0.00000 0.00000 104 4XZ -0.00077 -0.00112 0.00309 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00692 -0.00467 106 8 H 1S 0.00000 0.00000 0.00000 0.06487 0.07032 107 2S 0.00000 0.00000 0.00000 0.84242 1.08463 108 9 H 1S 0.00000 0.00000 0.00000 0.06487 0.07032 109 2S 0.00000 0.00000 0.00000 0.84242 1.08463 31 32 33 34 35 (B2)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.11588 0.16963 0.22869 0.22952 0.31639 1 1 C 1S -0.07097 0.06258 0.06149 -0.02824 0.00053 2 2S 0.14559 -0.12604 -0.05644 0.10615 0.03943 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.18390 0.16336 0.02030 -0.10124 0.15702 5 2PZ -0.07385 0.19648 -0.16928 0.09364 -0.03715 6 3S 0.71192 -0.69760 -1.44550 0.09520 0.14428 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.67760 0.60847 -0.50612 -0.49781 0.40894 9 3PZ -0.52811 1.30915 -1.21159 -0.14712 -0.52058 10 4XX 0.00254 -0.00519 0.00020 -0.00259 -0.00328 11 4YY 0.00656 0.03226 -0.02151 -0.00844 -0.01710 12 4ZZ -0.02006 -0.01591 0.03218 0.02063 0.03779 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 0.00357 0.01694 0.04141 0.00320 -0.04604 16 2 C 1S 0.07097 -0.06258 0.06149 0.02824 0.00053 17 2S -0.14559 0.12604 -0.05644 -0.10615 0.03943 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.18390 0.16336 -0.02030 -0.10124 -0.15702 20 2PZ 0.07385 -0.19648 -0.16928 -0.09364 -0.03715 21 3S -0.71192 0.69760 -1.44550 -0.09520 0.14428 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.67760 0.60847 0.50612 -0.49781 -0.40894 24 3PZ 0.52811 -1.30915 -1.21159 0.14712 -0.52058 25 4XX -0.00254 0.00519 0.00020 0.00259 -0.00328 26 4YY -0.00656 -0.03226 -0.02151 0.00844 -0.01710 27 4ZZ 0.02006 0.01591 0.03218 -0.02063 0.03779 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 0.00357 0.01694 -0.04141 0.00320 0.04604 31 3 C 1S -0.06494 -0.05882 -0.07638 -0.05894 0.01355 32 2S 0.16044 0.08766 0.09589 0.01892 0.00956 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.16417 0.16879 -0.00046 -0.08877 0.26619 35 2PZ 0.00840 0.14502 -0.36156 0.22739 0.03793 36 3S 0.40398 1.23264 1.84025 1.04335 -0.38972 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.04807 0.63727 0.30680 -0.82812 1.75016 39 3PZ -0.07049 -0.37920 -1.03723 0.63909 0.02974 40 4XX 0.01060 0.00657 0.00496 0.02760 -0.00549 41 4YY 0.00046 -0.00173 -0.00437 -0.01727 0.01526 42 4ZZ -0.03001 -0.02062 -0.01074 -0.01217 -0.00932 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 -0.01879 -0.02165 0.01174 -0.00013 -0.02018 46 4 O 1S 0.00000 0.00000 -0.00315 0.00000 0.06463 47 2S 0.00000 0.00000 0.04264 0.00000 -0.04672 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.26387 0.29918 0.00000 0.34793 0.00000 50 2PZ 0.00000 0.00000 0.07359 0.00000 0.21316 51 3S 0.00000 0.00000 -0.15563 0.00000 -1.44344 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.26699 0.41467 0.00000 0.49100 0.00000 54 3PZ 0.00000 0.00000 0.24527 0.00000 0.58854 55 4XX 0.00000 0.00000 0.02327 0.00000 0.03497 56 4YY 0.00000 0.00000 -0.01488 0.00000 0.01698 57 4ZZ 0.00000 0.00000 0.00719 0.00000 0.04269 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 0.02283 0.01603 0.00000 -0.01435 0.00000 61 5 C 1S 0.06494 0.05882 -0.07638 0.05894 0.01355 62 2S -0.16044 -0.08766 0.09589 -0.01892 0.00956 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.16417 0.16879 0.00046 -0.08877 -0.26619 65 2PZ -0.00840 -0.14502 -0.36156 -0.22739 0.03793 66 3S -0.40398 -1.23264 1.84025 -1.04335 -0.38972 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.04807 0.63727 -0.30680 -0.82812 -1.75016 69 3PZ 0.07049 0.37920 -1.03723 -0.63909 0.02974 70 4XX -0.01060 -0.00657 0.00496 -0.02760 -0.00549 71 4YY -0.00046 0.00173 -0.00437 0.01727 0.01526 72 4ZZ 0.03001 0.02062 -0.01074 0.01217 -0.00932 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 -0.01879 -0.02165 -0.01174 -0.00013 0.02018 76 6 O 1S -0.00202 0.01356 0.00585 -0.07274 -0.07080 77 2S 0.00125 -0.02383 0.00569 0.12006 0.10697 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.01861 -0.02424 0.04695 -0.19172 -0.10724 80 2PZ 0.02762 0.10922 0.07717 0.00910 -0.11154 81 3S 0.04379 -0.23132 -0.10022 1.10259 1.33406 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.03398 0.04704 0.06729 -0.58659 -0.57426 84 3PZ 0.02342 0.06581 0.20367 -0.01532 -0.22028 85 4XX -0.00418 -0.00141 0.01185 -0.03132 -0.02528 86 4YY -0.00150 -0.00674 0.00672 0.00475 0.00301 87 4ZZ 0.00418 0.01575 0.00035 -0.02458 -0.02769 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 0.00193 0.00591 0.00973 0.01300 0.00183 91 7 O 1S 0.00202 -0.01356 0.00585 0.07274 -0.07080 92 2S -0.00125 0.02383 0.00569 -0.12006 0.10697 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.01861 -0.02424 -0.04695 -0.19172 0.10724 95 2PZ -0.02762 -0.10922 0.07717 -0.00910 -0.11154 96 3S -0.04379 0.23132 -0.10022 -1.10259 1.33406 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.03398 0.04704 -0.06729 -0.58659 0.57426 99 3PZ -0.02342 -0.06581 0.20367 0.01532 -0.22028 100 4XX 0.00418 0.00141 0.01185 0.03132 -0.02528 101 4YY 0.00150 0.00674 0.00672 -0.00475 0.00301 102 4ZZ -0.00418 -0.01575 0.00035 0.02458 -0.02769 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00193 0.00591 -0.00973 0.01300 -0.00183 106 8 H 1S 0.10508 0.03063 -0.02583 -0.04280 0.18905 107 2S 1.35865 -1.03339 -0.37780 -0.19075 -0.71851 108 9 H 1S -0.10508 -0.03063 -0.02583 0.04280 0.18905 109 2S -1.35865 1.03339 -0.37780 0.19075 -0.71851 36 37 38 39 40 (B2)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 0.37183 0.40121 0.47325 0.48656 0.51986 1 1 C 1S -0.09237 -0.07771 0.00000 -0.00727 -0.04553 2 2S 0.02876 0.14956 0.00000 0.32396 -0.30764 3 2PX 0.00000 0.00000 -0.47118 0.00000 0.00000 4 2PY -0.26827 -0.00415 0.00000 0.08836 0.43545 5 2PZ 0.06238 0.27360 0.00000 0.19857 0.30966 6 3S 3.57994 1.22463 0.00000 -0.49650 0.06444 7 3PX 0.00000 0.00000 0.27808 0.00000 0.00000 8 3PY -2.33816 0.76938 0.00000 -0.36402 -0.57653 9 3PZ 1.40296 1.76726 0.00000 -0.07619 -0.44965 10 4XX 0.00515 0.02009 0.00000 -0.00507 0.05952 11 4YY -0.03105 -0.01981 0.00000 0.02461 -0.08912 12 4ZZ 0.01357 -0.01168 0.00000 0.04166 -0.09744 13 4XY 0.00000 0.00000 0.01554 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01675 0.00000 0.00000 15 4YZ 0.00931 -0.01094 0.00000 -0.00148 0.00786 16 2 C 1S 0.09237 0.07771 0.00000 -0.00727 -0.04553 17 2S -0.02876 -0.14956 0.00000 0.32396 -0.30764 18 2PX 0.00000 0.00000 -0.47118 0.00000 0.00000 19 2PY -0.26827 -0.00415 0.00000 -0.08836 -0.43545 20 2PZ -0.06238 -0.27360 0.00000 0.19857 0.30966 21 3S -3.57994 -1.22463 0.00000 -0.49650 0.06444 22 3PX 0.00000 0.00000 0.27808 0.00000 0.00000 23 3PY -2.33816 0.76938 0.00000 0.36402 0.57653 24 3PZ -1.40296 -1.76726 0.00000 -0.07619 -0.44965 25 4XX -0.00515 -0.02009 0.00000 -0.00507 0.05952 26 4YY 0.03105 0.01981 0.00000 0.02461 -0.08912 27 4ZZ -0.01357 0.01168 0.00000 0.04166 -0.09744 28 4XY 0.00000 0.00000 -0.01554 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01675 0.00000 0.00000 30 4YZ 0.00931 -0.01094 0.00000 0.00148 -0.00786 31 3 C 1S -0.04598 -0.06772 0.00000 -0.01444 0.03415 32 2S 0.18174 0.06332 0.00000 0.70209 -0.31368 33 2PX 0.00000 0.00000 -0.53897 0.00000 0.00000 34 2PY 0.22935 -0.24586 0.00000 0.19618 -0.03878 35 2PZ 0.16791 -0.38499 0.00000 0.27820 0.25058 36 3S 0.68116 2.21709 0.00000 -1.01461 0.66406 37 3PX 0.00000 0.00000 0.61606 0.00000 0.00000 38 3PY 1.97301 -0.41838 0.00000 -0.68358 -0.06265 39 3PZ -0.97589 -1.42391 0.00000 -0.61063 -0.28743 40 4XX 0.00139 0.01580 0.00000 0.00815 -0.02826 41 4YY -0.01866 -0.00367 0.00000 -0.04727 -0.00381 42 4ZZ 0.00699 -0.01632 0.00000 0.10310 0.03729 43 4XY 0.00000 0.00000 0.00149 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.01201 0.00000 0.00000 45 4YZ 0.00999 0.03903 0.00000 -0.03022 -0.00719 46 4 O 1S 0.00000 0.00000 0.00000 -0.02995 0.00394 47 2S 0.00000 0.00000 0.00000 -0.03065 0.06774 48 2PX 0.00000 0.00000 -0.13334 0.00000 0.00000 49 2PY 0.11659 -0.24241 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.25470 -0.07775 51 3S 0.00000 0.00000 0.00000 1.39675 -0.15922 52 3PX 0.00000 0.00000 -0.13538 0.00000 0.00000 53 3PY 0.26496 -0.35229 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.46189 0.13456 55 4XX 0.00000 0.00000 0.00000 -0.11679 0.03541 56 4YY 0.00000 0.00000 0.00000 0.12830 0.02936 57 4ZZ 0.00000 0.00000 0.00000 -0.02078 -0.00151 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.01630 0.00000 0.00000 60 4YZ 0.05292 -0.00828 0.00000 0.00000 0.00000 61 5 C 1S 0.04598 0.06772 0.00000 -0.01444 0.03415 62 2S -0.18174 -0.06332 0.00000 0.70209 -0.31368 63 2PX 0.00000 0.00000 -0.53897 0.00000 0.00000 64 2PY 0.22935 -0.24586 0.00000 -0.19618 0.03878 65 2PZ -0.16791 0.38499 0.00000 0.27820 0.25058 66 3S -0.68116 -2.21709 0.00000 -1.01461 0.66406 67 3PX 0.00000 0.00000 0.61606 0.00000 0.00000 68 3PY 1.97301 -0.41838 0.00000 0.68358 0.06265 69 3PZ 0.97589 1.42391 0.00000 -0.61063 -0.28743 70 4XX -0.00139 -0.01580 0.00000 0.00815 -0.02826 71 4YY 0.01866 0.00367 0.00000 -0.04727 -0.00381 72 4ZZ -0.00699 0.01632 0.00000 0.10310 0.03729 73 4XY 0.00000 0.00000 -0.00149 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.01201 0.00000 0.00000 75 4YZ 0.00999 0.03903 0.00000 0.03022 0.00719 76 6 O 1S 0.04393 -0.03564 0.00000 -0.00252 -0.00302 77 2S 0.02553 0.04437 0.00000 0.03945 0.08650 78 2PX 0.00000 0.00000 -0.04941 0.00000 0.00000 79 2PY -0.00199 -0.09648 0.00000 0.08360 -0.04463 80 2PZ -0.10605 -0.13298 0.00000 0.00160 -0.06520 81 3S -1.31890 0.63890 0.00000 -0.05141 -0.22091 82 3PX 0.00000 0.00000 -0.07347 0.00000 0.00000 83 3PY 0.48490 -0.31082 0.00000 -0.11094 0.05247 84 3PZ -0.01567 -0.34346 0.00000 0.07692 0.01974 85 4XX 0.04874 -0.02127 0.00000 -0.00945 0.02693 86 4YY 0.00285 -0.01222 0.00000 0.05637 0.01976 87 4ZZ 0.04297 -0.00619 0.00000 -0.00839 0.01713 88 4XY 0.00000 0.00000 0.02978 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00318 0.00000 0.00000 90 4YZ -0.00104 -0.02455 0.00000 -0.00983 -0.02269 91 7 O 1S -0.04393 0.03564 0.00000 -0.00252 -0.00302 92 2S -0.02553 -0.04437 0.00000 0.03945 0.08650 93 2PX 0.00000 0.00000 -0.04941 0.00000 0.00000 94 2PY -0.00199 -0.09648 0.00000 -0.08360 0.04463 95 2PZ 0.10605 0.13298 0.00000 0.00160 -0.06520 96 3S 1.31890 -0.63890 0.00000 -0.05141 -0.22091 97 3PX 0.00000 0.00000 -0.07347 0.00000 0.00000 98 3PY 0.48490 -0.31082 0.00000 0.11094 -0.05247 99 3PZ 0.01567 0.34346 0.00000 0.07692 0.01974 100 4XX -0.04874 0.02127 0.00000 -0.00945 0.02693 101 4YY -0.00285 0.01222 0.00000 0.05637 0.01976 102 4ZZ -0.04297 0.00619 0.00000 -0.00839 0.01713 103 4XY 0.00000 0.00000 -0.02978 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00318 0.00000 0.00000 105 4YZ -0.00104 -0.02455 0.00000 0.00983 0.02269 106 8 H 1S 0.04542 0.11786 0.00000 -0.01070 -0.33544 107 2S -0.97260 -0.54195 0.00000 0.15176 0.05254 108 9 H 1S -0.04542 -0.11786 0.00000 -0.01070 -0.33544 109 2S 0.97260 0.54195 0.00000 0.15176 0.05254 41 42 43 44 45 (B2)--V (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.54362 0.55625 0.55998 0.56470 0.56908 1 1 C 1S 0.01571 0.00000 0.00000 -0.00544 -0.06303 2 2S -0.11027 0.00000 0.00000 0.44277 0.00226 3 2PX 0.00000 0.50396 0.57415 0.00000 0.00000 4 2PY -0.26240 0.00000 0.00000 0.16183 -0.38117 5 2PZ -0.20061 0.00000 0.00000 0.30254 -0.05501 6 3S -0.02184 0.00000 0.00000 -0.02733 -0.08130 7 3PX 0.00000 -0.58885 -0.75530 0.00000 0.00000 8 3PY 0.31377 0.00000 0.00000 -0.17697 -0.55082 9 3PZ -0.16237 0.00000 0.00000 0.00188 -0.18569 10 4XX 0.00246 0.00000 0.00000 -0.01182 0.06261 11 4YY -0.05098 0.00000 0.00000 0.03180 -0.06196 12 4ZZ 0.02320 0.00000 0.00000 0.06332 -0.07668 13 4XY 0.00000 0.00527 -0.03839 0.00000 0.00000 14 4XZ 0.00000 0.03046 0.03055 0.00000 0.00000 15 4YZ -0.02539 0.00000 0.00000 0.01291 0.00376 16 2 C 1S -0.01571 0.00000 0.00000 -0.00544 0.06303 17 2S 0.11027 0.00000 0.00000 0.44277 -0.00226 18 2PX 0.00000 -0.50396 0.57415 0.00000 0.00000 19 2PY -0.26240 0.00000 0.00000 -0.16183 -0.38117 20 2PZ 0.20061 0.00000 0.00000 0.30254 0.05501 21 3S 0.02184 0.00000 0.00000 -0.02733 0.08130 22 3PX 0.00000 0.58885 -0.75530 0.00000 0.00000 23 3PY 0.31377 0.00000 0.00000 0.17697 -0.55082 24 3PZ 0.16237 0.00000 0.00000 0.00188 0.18569 25 4XX -0.00246 0.00000 0.00000 -0.01182 -0.06261 26 4YY 0.05098 0.00000 0.00000 0.03180 0.06196 27 4ZZ -0.02320 0.00000 0.00000 0.06332 0.07668 28 4XY 0.00000 0.00527 0.03839 0.00000 0.00000 29 4XZ 0.00000 -0.03046 0.03055 0.00000 0.00000 30 4YZ -0.02539 0.00000 0.00000 -0.01291 0.00376 31 3 C 1S -0.03086 0.00000 0.00000 0.02684 0.01244 32 2S 0.29264 0.00000 0.00000 0.11590 0.06866 33 2PX 0.00000 -0.51048 -0.43416 0.00000 0.00000 34 2PY -0.52798 0.00000 0.00000 -0.23999 0.19607 35 2PZ 0.18431 0.00000 0.00000 -0.28705 -0.44512 36 3S -0.50947 0.00000 0.00000 -0.17603 -0.36798 37 3PX 0.00000 0.61858 0.81216 0.00000 0.00000 38 3PY 1.26298 0.00000 0.00000 0.02124 0.31990 39 3PZ -0.00647 0.00000 0.00000 0.96189 1.40795 40 4XX 0.01141 0.00000 0.00000 -0.03339 -0.01270 41 4YY -0.11437 0.00000 0.00000 0.02076 0.03200 42 4ZZ 0.08628 0.00000 0.00000 0.07958 0.00977 43 4XY 0.00000 -0.01677 0.00778 0.00000 0.00000 44 4XZ 0.00000 0.02266 -0.02078 0.00000 0.00000 45 4YZ 0.02668 0.00000 0.00000 0.02482 0.00556 46 4 O 1S 0.00000 0.00000 0.00000 -0.00185 0.00000 47 2S 0.00000 0.00000 0.00000 0.04157 0.00000 48 2PX 0.00000 0.00000 -0.14294 0.00000 0.00000 49 2PY 0.04798 0.00000 0.00000 0.00000 0.12544 50 2PZ 0.00000 0.00000 0.00000 -0.37191 0.00000 51 3S 0.00000 0.00000 0.00000 -0.46062 0.00000 52 3PX 0.00000 0.00000 -0.12744 0.00000 0.00000 53 3PY -0.00525 0.00000 0.00000 0.00000 0.48138 54 3PZ 0.00000 0.00000 0.00000 0.03684 0.00000 55 4XX 0.00000 0.00000 0.00000 0.01649 0.00000 56 4YY 0.00000 0.00000 0.00000 -0.02881 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.03300 0.00000 58 4XY 0.00000 0.01489 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.03517 0.00000 0.00000 60 4YZ -0.04085 0.00000 0.00000 0.00000 -0.04892 61 5 C 1S 0.03086 0.00000 0.00000 0.02684 -0.01244 62 2S -0.29264 0.00000 0.00000 0.11590 -0.06866 63 2PX 0.00000 0.51048 -0.43416 0.00000 0.00000 64 2PY -0.52798 0.00000 0.00000 0.23999 0.19607 65 2PZ -0.18431 0.00000 0.00000 -0.28705 0.44512 66 3S 0.50947 0.00000 0.00000 -0.17603 0.36798 67 3PX 0.00000 -0.61858 0.81216 0.00000 0.00000 68 3PY 1.26298 0.00000 0.00000 -0.02124 0.31990 69 3PZ 0.00647 0.00000 0.00000 0.96189 -1.40795 70 4XX -0.01141 0.00000 0.00000 -0.03339 0.01270 71 4YY 0.11437 0.00000 0.00000 0.02076 -0.03200 72 4ZZ -0.08628 0.00000 0.00000 0.07958 -0.00977 73 4XY 0.00000 -0.01677 -0.00778 0.00000 0.00000 74 4XZ 0.00000 -0.02266 -0.02078 0.00000 0.00000 75 4YZ 0.02668 0.00000 0.00000 -0.02482 0.00556 76 6 O 1S 0.00438 0.00000 0.00000 0.00844 0.01516 77 2S 0.04469 0.00000 0.00000 -0.01892 -0.04498 78 2PX 0.00000 0.15030 -0.04498 0.00000 0.00000 79 2PY -0.30236 0.00000 0.00000 0.09007 0.02678 80 2PZ 0.02852 0.00000 0.00000 -0.17460 0.16638 81 3S -0.78203 0.00000 0.00000 -0.10480 -0.13458 82 3PX 0.00000 0.01379 -0.10476 0.00000 0.00000 83 3PY 0.21835 0.00000 0.00000 0.11077 0.10720 84 3PZ 0.10233 0.00000 0.00000 -0.08378 0.20481 85 4XX 0.05214 0.00000 0.00000 -0.01238 -0.00450 86 4YY -0.11360 0.00000 0.00000 0.00969 0.02968 87 4ZZ 0.04062 0.00000 0.00000 -0.00008 -0.01863 88 4XY 0.00000 -0.02127 0.02490 0.00000 0.00000 89 4XZ 0.00000 0.00275 0.01532 0.00000 0.00000 90 4YZ -0.02293 0.00000 0.00000 0.00399 -0.00486 91 7 O 1S -0.00438 0.00000 0.00000 0.00844 -0.01516 92 2S -0.04469 0.00000 0.00000 -0.01892 0.04498 93 2PX 0.00000 -0.15030 -0.04498 0.00000 0.00000 94 2PY -0.30236 0.00000 0.00000 -0.09007 0.02678 95 2PZ -0.02852 0.00000 0.00000 -0.17460 -0.16638 96 3S 0.78203 0.00000 0.00000 -0.10480 0.13458 97 3PX 0.00000 -0.01379 -0.10476 0.00000 0.00000 98 3PY 0.21835 0.00000 0.00000 -0.11077 0.10720 99 3PZ -0.10233 0.00000 0.00000 -0.08378 -0.20481 100 4XX -0.05214 0.00000 0.00000 -0.01238 0.00450 101 4YY 0.11360 0.00000 0.00000 0.00969 -0.02968 102 4ZZ -0.04062 0.00000 0.00000 -0.00008 0.01863 103 4XY 0.00000 -0.02127 -0.02490 0.00000 0.00000 104 4XZ 0.00000 -0.00275 0.01532 0.00000 0.00000 105 4YZ -0.02293 0.00000 0.00000 -0.00399 -0.00486 106 8 H 1S 0.03765 0.00000 0.00000 0.14119 0.29928 107 2S 0.31541 0.00000 0.00000 0.05645 -0.35478 108 9 H 1S -0.03765 0.00000 0.00000 0.14119 -0.29928 109 2S -0.31541 0.00000 0.00000 0.05645 0.35478 46 47 48 49 50 (A1)--V (A2)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 0.58705 0.63103 0.72275 0.74558 0.77653 1 1 C 1S 0.00846 0.00000 0.00134 0.00207 -0.03169 2 2S 0.01586 0.00000 -0.07481 -0.11671 -0.11655 3 2PX 0.00000 -0.56861 0.00000 0.00000 0.00000 4 2PY -0.06970 0.00000 -0.56455 -0.24771 0.36311 5 2PZ 0.05747 0.00000 -0.16360 0.07331 -0.62180 6 3S -0.54501 0.00000 -1.27443 0.96314 1.75210 7 3PX 0.00000 1.24739 0.00000 0.00000 0.00000 8 3PY 0.33635 0.00000 3.10579 1.01160 -1.61398 9 3PZ -0.54709 0.00000 0.36564 -0.41513 2.74479 10 4XX 0.02617 0.00000 0.00911 -0.01121 0.01806 11 4YY 0.02113 0.00000 -0.08711 0.03402 0.05291 12 4ZZ -0.06082 0.00000 0.03736 -0.04046 -0.04176 13 4XY 0.00000 0.00036 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00445 0.00000 0.00000 0.00000 15 4YZ -0.02156 0.00000 0.01937 0.11262 0.03129 16 2 C 1S 0.00846 0.00000 -0.00134 0.00207 0.03169 17 2S 0.01586 0.00000 0.07481 -0.11671 0.11655 18 2PX 0.00000 0.56861 0.00000 0.00000 0.00000 19 2PY 0.06970 0.00000 -0.56455 0.24771 0.36311 20 2PZ 0.05747 0.00000 0.16360 0.07331 0.62180 21 3S -0.54501 0.00000 1.27443 0.96314 -1.75210 22 3PX 0.00000 -1.24739 0.00000 0.00000 0.00000 23 3PY -0.33635 0.00000 3.10579 -1.01160 -1.61398 24 3PZ -0.54709 0.00000 -0.36564 -0.41513 -2.74479 25 4XX 0.02617 0.00000 -0.00911 -0.01121 -0.01806 26 4YY 0.02113 0.00000 0.08711 0.03402 -0.05291 27 4ZZ -0.06082 0.00000 -0.03736 -0.04046 0.04176 28 4XY 0.00000 0.00036 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00445 0.00000 0.00000 0.00000 30 4YZ 0.02156 0.00000 0.01937 -0.11262 0.03129 31 3 C 1S -0.03070 0.00000 0.03047 -0.00824 0.02197 32 2S 0.10207 0.00000 -0.00696 0.18703 0.17347 33 2PX 0.00000 -0.47025 0.00000 0.00000 0.00000 34 2PY -0.63745 0.00000 0.15047 0.18972 -0.13750 35 2PZ 0.26523 0.00000 0.32217 -0.15107 0.05449 36 3S 0.47175 0.00000 0.89142 -0.94567 1.46502 37 3PX 0.00000 1.00331 0.00000 0.00000 0.00000 38 3PY 1.44979 0.00000 -2.40385 1.19441 0.30763 39 3PZ -0.63083 0.00000 -1.32381 0.49641 -0.50704 40 4XX 0.03910 0.00000 -0.03266 0.00482 -0.04238 41 4YY -0.08003 0.00000 0.08387 -0.08306 0.09081 42 4ZZ 0.02573 0.00000 0.03068 0.04879 0.06920 43 4XY 0.00000 0.01850 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00370 0.00000 0.00000 0.00000 45 4YZ 0.04001 0.00000 -0.02835 0.06986 -0.08210 46 4 O 1S 0.00652 0.00000 0.00000 0.02714 0.00000 47 2S 0.18176 0.00000 0.00000 -0.20773 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.07509 0.00000 -0.03320 50 2PZ -0.04386 0.00000 0.00000 -0.25622 0.00000 51 3S -1.04370 0.00000 0.00000 -0.56274 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.59452 0.00000 0.05923 54 3PZ 0.38896 0.00000 0.00000 0.47164 0.00000 55 4XX 0.10744 0.00000 0.00000 -0.04334 0.00000 56 4YY 0.05292 0.00000 0.00000 -0.03535 0.00000 57 4ZZ -0.02092 0.00000 0.00000 -0.07245 0.00000 58 4XY 0.00000 -0.00810 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.07564 0.00000 -0.02135 61 5 C 1S -0.03070 0.00000 -0.03047 -0.00824 -0.02197 62 2S 0.10207 0.00000 0.00696 0.18703 -0.17347 63 2PX 0.00000 0.47025 0.00000 0.00000 0.00000 64 2PY 0.63745 0.00000 0.15047 -0.18972 -0.13750 65 2PZ 0.26523 0.00000 -0.32217 -0.15107 -0.05449 66 3S 0.47175 0.00000 -0.89142 -0.94567 -1.46502 67 3PX 0.00000 -1.00331 0.00000 0.00000 0.00000 68 3PY -1.44979 0.00000 -2.40385 -1.19441 0.30763 69 3PZ -0.63083 0.00000 1.32381 0.49641 0.50704 70 4XX 0.03910 0.00000 0.03266 0.00482 0.04238 71 4YY -0.08003 0.00000 -0.08387 -0.08306 -0.09081 72 4ZZ 0.02573 0.00000 -0.03068 0.04879 -0.06920 73 4XY 0.00000 0.01850 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00370 0.00000 0.00000 0.00000 75 4YZ -0.04001 0.00000 -0.02835 -0.06986 -0.08210 76 6 O 1S 0.00875 0.00000 -0.02647 -0.03196 -0.01379 77 2S -0.01020 0.00000 0.04772 0.21404 0.20667 78 2PX 0.00000 0.08325 0.00000 0.00000 0.00000 79 2PY 0.25075 0.00000 0.23322 0.24570 0.14370 80 2PZ 0.10733 0.00000 0.09823 0.14693 -0.01594 81 3S 0.55063 0.00000 1.22172 0.65208 -0.12693 82 3PX 0.00000 0.09979 0.00000 0.00000 0.00000 83 3PY -0.06631 0.00000 -0.62263 -0.73871 -0.42649 84 3PZ 0.01087 0.00000 -0.37500 -0.33856 -0.08063 85 4XX -0.02040 0.00000 -0.02998 0.01665 0.06736 86 4YY 0.12237 0.00000 0.06348 0.09497 0.07554 87 4ZZ -0.01941 0.00000 0.03735 0.08120 0.05791 88 4XY 0.00000 -0.02434 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.02754 0.00000 0.00000 0.00000 90 4YZ 0.03328 0.00000 0.04121 0.01963 0.02078 91 7 O 1S 0.00875 0.00000 0.02647 -0.03196 0.01379 92 2S -0.01020 0.00000 -0.04772 0.21404 -0.20667 93 2PX 0.00000 -0.08325 0.00000 0.00000 0.00000 94 2PY -0.25075 0.00000 0.23322 -0.24570 0.14370 95 2PZ 0.10733 0.00000 -0.09823 0.14693 0.01594 96 3S 0.55063 0.00000 -1.22172 0.65208 0.12693 97 3PX 0.00000 -0.09979 0.00000 0.00000 0.00000 98 3PY 0.06631 0.00000 -0.62263 0.73871 -0.42649 99 3PZ 0.01087 0.00000 0.37500 -0.33856 0.08063 100 4XX -0.02040 0.00000 0.02998 0.01665 -0.06736 101 4YY 0.12237 0.00000 -0.06348 0.09497 -0.07554 102 4ZZ -0.01941 0.00000 -0.03735 0.08120 -0.05791 103 4XY 0.00000 -0.02434 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.02754 0.00000 0.00000 0.00000 105 4YZ -0.03328 0.00000 0.04121 -0.01963 0.02078 106 8 H 1S 0.09757 0.00000 0.00675 -0.36825 0.34705 107 2S -0.28881 0.00000 0.66752 -0.33946 -1.90374 108 9 H 1S 0.09757 0.00000 -0.00675 -0.36825 -0.34705 109 2S -0.28881 0.00000 -0.66752 -0.33946 1.90374 51 52 53 54 55 (A1)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 0.81738 0.82940 0.89852 0.90230 0.92089 1 1 C 1S -0.03102 -0.00199 0.00000 -0.02461 -0.01752 2 2S 0.23469 0.51696 0.00000 -0.75809 -0.70466 3 2PX 0.00000 0.00000 -0.02163 0.00000 0.00000 4 2PY 0.34909 -0.11273 0.00000 -0.09879 -0.01969 5 2PZ -0.62828 -0.40877 0.00000 -0.00386 -0.00742 6 3S -0.35429 -0.22412 0.00000 2.53064 1.80865 7 3PX 0.00000 0.00000 0.03121 0.00000 0.00000 8 3PY -0.78160 0.70081 0.00000 0.66396 -0.03186 9 3PZ 1.87980 2.40442 0.00000 0.56703 0.85308 10 4XX 0.06776 -0.00842 0.00000 -0.00515 0.02009 11 4YY -0.01291 0.00883 0.00000 -0.09603 -0.10356 12 4ZZ -0.01916 0.10966 0.00000 -0.01016 -0.00230 13 4XY 0.00000 0.00000 -0.05951 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00653 0.00000 0.00000 15 4YZ 0.10465 0.00965 0.00000 0.02242 -0.02867 16 2 C 1S -0.03102 0.00199 0.00000 -0.02461 -0.01752 17 2S 0.23469 -0.51696 0.00000 -0.75809 -0.70466 18 2PX 0.00000 0.00000 -0.02163 0.00000 0.00000 19 2PY -0.34909 -0.11273 0.00000 0.09879 0.01969 20 2PZ -0.62828 0.40877 0.00000 -0.00386 -0.00742 21 3S -0.35429 0.22412 0.00000 2.53064 1.80865 22 3PX 0.00000 0.00000 0.03121 0.00000 0.00000 23 3PY 0.78160 0.70081 0.00000 -0.66396 0.03186 24 3PZ 1.87980 -2.40442 0.00000 0.56703 0.85308 25 4XX 0.06776 0.00842 0.00000 -0.00515 0.02009 26 4YY -0.01291 -0.00883 0.00000 -0.09603 -0.10356 27 4ZZ -0.01916 -0.10966 0.00000 -0.01016 -0.00230 28 4XY 0.00000 0.00000 0.05951 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00653 0.00000 0.00000 30 4YZ -0.10465 0.00965 0.00000 -0.02242 0.02867 31 3 C 1S 0.00621 -0.02883 0.00000 0.02998 -0.00358 32 2S 0.31822 -0.94580 0.00000 0.85599 0.15105 33 2PX 0.00000 0.00000 0.02313 0.00000 0.00000 34 2PY -0.06520 0.01077 0.00000 -0.09841 0.00561 35 2PZ -0.06210 0.09895 0.00000 -0.12491 -0.17695 36 3S -1.48118 3.28986 0.00000 -2.47825 -1.56429 37 3PX 0.00000 0.00000 -0.07900 0.00000 0.00000 38 3PY -0.68703 0.68658 0.00000 0.20040 -0.78807 39 3PZ 0.51454 -1.01274 0.00000 1.05075 0.78017 40 4XX 0.03339 0.01531 0.00000 -0.02558 0.04569 41 4YY -0.00226 -0.09451 0.00000 0.14680 -0.08552 42 4ZZ -0.02293 -0.02970 0.00000 0.00993 -0.02066 43 4XY 0.00000 0.00000 0.01660 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.03510 0.00000 0.00000 45 4YZ 0.04227 0.01417 0.00000 -0.00963 0.04414 46 4 O 1S -0.00047 0.00000 0.00000 0.00602 -0.01388 47 2S -0.03765 0.00000 0.00000 -0.17066 0.36331 48 2PX 0.00000 0.00000 -0.61880 0.00000 0.00000 49 2PY 0.00000 -0.10941 0.00000 0.00000 0.00000 50 2PZ 0.00199 0.00000 0.00000 -0.14485 0.20401 51 3S 0.49917 0.00000 0.00000 0.28833 0.04774 52 3PX 0.00000 0.00000 0.74467 0.00000 0.00000 53 3PY 0.00000 0.41450 0.00000 0.00000 0.00000 54 3PZ -0.06091 0.00000 0.00000 0.11714 -0.65152 55 4XX -0.02562 0.00000 0.00000 -0.12508 0.04007 56 4YY -0.01685 0.00000 0.00000 -0.06236 0.17357 57 4ZZ 0.03017 0.00000 0.00000 0.04735 0.10551 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01576 0.00000 0.00000 60 4YZ 0.00000 -0.05651 0.00000 0.00000 0.00000 61 5 C 1S 0.00621 0.02883 0.00000 0.02998 -0.00358 62 2S 0.31822 0.94580 0.00000 0.85599 0.15105 63 2PX 0.00000 0.00000 0.02313 0.00000 0.00000 64 2PY 0.06520 0.01077 0.00000 0.09841 -0.00561 65 2PZ -0.06210 -0.09895 0.00000 -0.12491 -0.17695 66 3S -1.48118 -3.28986 0.00000 -2.47825 -1.56429 67 3PX 0.00000 0.00000 -0.07900 0.00000 0.00000 68 3PY 0.68703 0.68658 0.00000 -0.20040 0.78807 69 3PZ 0.51454 1.01274 0.00000 1.05075 0.78017 70 4XX 0.03339 -0.01531 0.00000 -0.02558 0.04569 71 4YY -0.00226 0.09451 0.00000 0.14680 -0.08552 72 4ZZ -0.02293 0.02970 0.00000 0.00993 -0.02066 73 4XY 0.00000 0.00000 -0.01660 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.03510 0.00000 0.00000 75 4YZ -0.04227 0.01417 0.00000 0.00963 -0.04414 76 6 O 1S 0.00742 0.00292 0.00000 -0.00381 0.00998 77 2S 0.11456 -0.28721 0.00000 -0.23689 0.10563 78 2PX 0.00000 0.00000 0.51059 0.00000 0.00000 79 2PY 0.06410 -0.13057 0.00000 -0.21418 0.34991 80 2PZ -0.09507 -0.00908 0.00000 -0.06880 -0.26656 81 3S -0.35920 0.54372 0.00000 0.79151 -0.40271 82 3PX 0.00000 0.00000 -0.55353 0.00000 0.00000 83 3PY 0.00251 0.21374 0.00000 0.31128 -0.45728 84 3PZ 0.06443 -0.03841 0.00000 -0.02459 0.25657 85 4XX 0.02551 -0.14185 0.00000 -0.15451 0.05318 86 4YY 0.07156 -0.07190 0.00000 -0.05243 0.05756 87 4ZZ 0.02793 -0.07325 0.00000 -0.06096 0.07542 88 4XY 0.00000 0.00000 -0.00355 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.01654 0.00000 0.00000 90 4YZ 0.01488 0.00660 0.00000 0.02438 0.04185 91 7 O 1S 0.00742 -0.00292 0.00000 -0.00381 0.00998 92 2S 0.11456 0.28721 0.00000 -0.23689 0.10563 93 2PX 0.00000 0.00000 0.51059 0.00000 0.00000 94 2PY -0.06410 -0.13057 0.00000 0.21418 -0.34991 95 2PZ -0.09507 0.00908 0.00000 -0.06880 -0.26656 96 3S -0.35920 -0.54372 0.00000 0.79151 -0.40271 97 3PX 0.00000 0.00000 -0.55353 0.00000 0.00000 98 3PY -0.00251 0.21374 0.00000 -0.31128 0.45728 99 3PZ 0.06443 0.03841 0.00000 -0.02459 0.25657 100 4XX 0.02551 0.14185 0.00000 -0.15451 0.05318 101 4YY 0.07156 0.07190 0.00000 -0.05243 0.05756 102 4ZZ 0.02793 0.07325 0.00000 -0.06096 0.07542 103 4XY 0.00000 0.00000 0.00355 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.01654 0.00000 0.00000 105 4YZ -0.01488 0.00660 0.00000 -0.02438 -0.04185 106 8 H 1S -0.35407 0.09214 0.00000 -0.05565 0.24271 107 2S 1.77844 -1.05130 0.00000 -0.38917 -0.11045 108 9 H 1S -0.35407 -0.09214 0.00000 -0.05565 0.24271 109 2S 1.77844 1.05130 0.00000 -0.38917 -0.11045 56 57 58 59 60 (B2)--V (A2)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.98274 0.99465 1.01500 1.02874 1.07266 1 1 C 1S 0.00843 0.00000 0.00000 -0.01790 -0.01001 2 2S 0.32217 0.00000 0.00000 -0.46201 -0.23607 3 2PX 0.00000 0.04208 -0.00356 0.00000 0.00000 4 2PY -0.04278 0.00000 0.00000 -0.12288 0.19407 5 2PZ 0.13749 0.00000 0.00000 0.11149 -0.09994 6 3S 0.56448 0.00000 0.00000 1.83230 -0.33330 7 3PX 0.00000 0.09841 0.18324 0.00000 0.00000 8 3PY -1.39466 0.00000 0.00000 -0.40459 -1.09206 9 3PZ -0.32505 0.00000 0.00000 -0.34881 0.86218 10 4XX -0.04476 0.00000 0.00000 -0.00658 0.02882 11 4YY 0.03497 0.00000 0.00000 -0.01776 -0.07931 12 4ZZ 0.08138 0.00000 0.00000 -0.02713 0.01438 13 4XY 0.00000 0.01131 -0.05637 0.00000 0.00000 14 4XZ 0.00000 -0.00354 -0.11792 0.00000 0.00000 15 4YZ 0.02599 0.00000 0.00000 0.01743 -0.05488 16 2 C 1S -0.00843 0.00000 0.00000 0.01790 -0.01001 17 2S -0.32217 0.00000 0.00000 0.46201 -0.23607 18 2PX 0.00000 -0.04208 -0.00356 0.00000 0.00000 19 2PY -0.04278 0.00000 0.00000 -0.12288 -0.19407 20 2PZ -0.13749 0.00000 0.00000 -0.11149 -0.09994 21 3S -0.56448 0.00000 0.00000 -1.83230 -0.33330 22 3PX 0.00000 -0.09841 0.18324 0.00000 0.00000 23 3PY -1.39466 0.00000 0.00000 -0.40459 1.09206 24 3PZ 0.32505 0.00000 0.00000 0.34881 0.86218 25 4XX 0.04476 0.00000 0.00000 0.00658 0.02882 26 4YY -0.03497 0.00000 0.00000 0.01776 -0.07931 27 4ZZ -0.08138 0.00000 0.00000 0.02713 0.01438 28 4XY 0.00000 0.01131 0.05637 0.00000 0.00000 29 4XZ 0.00000 0.00354 -0.11792 0.00000 0.00000 30 4YZ 0.02599 0.00000 0.00000 0.01743 0.05488 31 3 C 1S -0.00572 0.00000 0.00000 -0.01294 0.00193 32 2S -0.29938 0.00000 0.00000 -0.47425 0.08459 33 2PX 0.00000 -0.17492 0.12216 0.00000 0.00000 34 2PY -0.28685 0.00000 0.00000 -0.13533 0.12415 35 2PZ -0.03746 0.00000 0.00000 -0.02302 0.15459 36 3S 1.13551 0.00000 0.00000 1.46864 -0.26758 37 3PX 0.00000 0.60750 -0.67330 0.00000 0.00000 38 3PY 2.23098 0.00000 0.00000 1.10050 -1.16401 39 3PZ 0.76620 0.00000 0.00000 0.51919 -0.42088 40 4XX 0.02049 0.00000 0.00000 0.01837 0.00076 41 4YY 0.12824 0.00000 0.00000 -0.01224 0.03070 42 4ZZ -0.09957 0.00000 0.00000 -0.01649 0.00232 43 4XY 0.00000 -0.00803 0.00878 0.00000 0.00000 44 4XZ 0.00000 0.03779 0.10729 0.00000 0.00000 45 4YZ 0.03193 0.00000 0.00000 -0.07330 0.02589 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 -0.01273 47 2S 0.00000 0.00000 0.00000 0.00000 -0.14236 48 2PX 0.00000 0.00000 -0.64840 0.00000 0.00000 49 2PY -0.19385 0.00000 0.00000 -0.03869 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.56668 51 3S 0.00000 0.00000 0.00000 0.00000 1.24754 52 3PX 0.00000 0.00000 1.05788 0.00000 0.00000 53 3PY 1.29384 0.00000 0.00000 0.67678 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.69890 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.21092 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.02665 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.07810 58 4XY 0.00000 -0.06129 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.05959 0.00000 0.00000 60 4YZ -0.06136 0.00000 0.00000 -0.07956 0.00000 61 5 C 1S 0.00572 0.00000 0.00000 0.01294 0.00193 62 2S 0.29938 0.00000 0.00000 0.47425 0.08459 63 2PX 0.00000 0.17492 0.12216 0.00000 0.00000 64 2PY -0.28685 0.00000 0.00000 -0.13533 -0.12415 65 2PZ 0.03746 0.00000 0.00000 0.02302 0.15459 66 3S -1.13551 0.00000 0.00000 -1.46864 -0.26758 67 3PX 0.00000 -0.60750 -0.67330 0.00000 0.00000 68 3PY 2.23098 0.00000 0.00000 1.10050 1.16401 69 3PZ -0.76620 0.00000 0.00000 -0.51919 -0.42088 70 4XX -0.02049 0.00000 0.00000 -0.01837 0.00076 71 4YY -0.12824 0.00000 0.00000 0.01224 0.03070 72 4ZZ 0.09957 0.00000 0.00000 0.01649 0.00232 73 4XY 0.00000 -0.00803 -0.00878 0.00000 0.00000 74 4XZ 0.00000 -0.03779 0.10729 0.00000 0.00000 75 4YZ 0.03193 0.00000 0.00000 -0.07330 -0.02589 76 6 O 1S 0.00749 0.00000 0.00000 0.00147 0.01294 77 2S -0.02228 0.00000 0.00000 -0.07824 0.03207 78 2PX 0.00000 -0.64702 -0.42156 0.00000 0.00000 79 2PY 0.34985 0.00000 0.00000 0.23587 0.13522 80 2PZ 0.26463 0.00000 0.00000 -0.47865 0.25591 81 3S -0.64633 0.00000 0.00000 -0.02258 -0.59297 82 3PX 0.00000 0.92572 0.67323 0.00000 0.00000 83 3PY -0.52333 0.00000 0.00000 -0.38578 -0.06456 84 3PZ -0.19041 0.00000 0.00000 0.78936 -0.18421 85 4XX 0.03990 0.00000 0.00000 -0.03678 0.06663 86 4YY -0.00130 0.00000 0.00000 -0.03667 0.00192 87 4ZZ 0.02603 0.00000 0.00000 0.03357 0.00413 88 4XY 0.00000 0.03270 0.02522 0.00000 0.00000 89 4XZ 0.00000 -0.00352 0.03468 0.00000 0.00000 90 4YZ -0.04116 0.00000 0.00000 0.06574 -0.01813 91 7 O 1S -0.00749 0.00000 0.00000 -0.00147 0.01294 92 2S 0.02228 0.00000 0.00000 0.07824 0.03207 93 2PX 0.00000 0.64702 -0.42156 0.00000 0.00000 94 2PY 0.34985 0.00000 0.00000 0.23587 -0.13522 95 2PZ -0.26463 0.00000 0.00000 0.47865 0.25591 96 3S 0.64633 0.00000 0.00000 0.02258 -0.59297 97 3PX 0.00000 -0.92572 0.67323 0.00000 0.00000 98 3PY -0.52333 0.00000 0.00000 -0.38578 0.06456 99 3PZ 0.19041 0.00000 0.00000 -0.78936 -0.18421 100 4XX -0.03990 0.00000 0.00000 0.03678 0.06663 101 4YY 0.00130 0.00000 0.00000 0.03667 0.00192 102 4ZZ -0.02603 0.00000 0.00000 -0.03357 0.00413 103 4XY 0.00000 0.03270 -0.02522 0.00000 0.00000 104 4XZ 0.00000 0.00352 0.03468 0.00000 0.00000 105 4YZ -0.04116 0.00000 0.00000 0.06574 0.01813 106 8 H 1S -0.08656 0.00000 0.00000 0.12655 0.43181 107 2S -0.12531 0.00000 0.00000 0.36532 0.47474 108 9 H 1S 0.08656 0.00000 0.00000 -0.12655 0.43181 109 2S 0.12531 0.00000 0.00000 -0.36532 0.47474 61 62 63 64 65 (A1)--V (B2)--V (B1)--V (A2)--V (B1)--V Eigenvalues -- 1.10237 1.11387 1.29019 1.29478 1.32203 1 1 C 1S 0.01765 -0.03080 0.00000 0.00000 0.00000 2 2S 0.29137 -0.90149 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.07055 0.02922 0.05294 4 2PY -0.15161 0.17721 0.00000 0.00000 0.00000 5 2PZ 0.05003 0.10187 0.00000 0.00000 0.00000 6 3S -1.88780 3.94434 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08490 0.23434 0.07242 8 3PY 0.00590 -1.11383 0.00000 0.00000 0.00000 9 3PZ -1.07775 -1.10929 0.00000 0.00000 0.00000 10 4XX -0.00561 0.00020 0.00000 0.00000 0.00000 11 4YY 0.07733 -0.01322 0.00000 0.00000 0.00000 12 4ZZ -0.05685 -0.07749 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00172 -0.04445 0.50602 14 4XZ 0.00000 0.00000 0.32385 -0.23585 0.03634 15 4YZ -0.02436 0.07591 0.00000 0.00000 0.00000 16 2 C 1S 0.01765 0.03080 0.00000 0.00000 0.00000 17 2S 0.29137 0.90149 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 -0.07055 -0.02922 0.05294 19 2PY 0.15161 0.17721 0.00000 0.00000 0.00000 20 2PZ 0.05003 -0.10187 0.00000 0.00000 0.00000 21 3S -1.88780 -3.94434 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08490 -0.23434 0.07242 23 3PY -0.00590 -1.11383 0.00000 0.00000 0.00000 24 3PZ -1.07775 1.10929 0.00000 0.00000 0.00000 25 4XX -0.00561 -0.00020 0.00000 0.00000 0.00000 26 4YY 0.07733 0.01322 0.00000 0.00000 0.00000 27 4ZZ -0.05685 0.07749 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00172 -0.04445 -0.50602 29 4XZ 0.00000 0.00000 0.32385 0.23585 0.03634 30 4YZ 0.02436 0.07591 0.00000 0.00000 0.00000 31 3 C 1S -0.01550 -0.01264 0.00000 0.00000 0.00000 32 2S -0.22007 -0.47712 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.05106 -0.05638 0.00179 34 2PY 0.12711 -0.07433 0.00000 0.00000 0.00000 35 2PZ 0.31010 0.23026 0.00000 0.00000 0.00000 36 3S 2.01398 1.02943 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.30400 0.23788 -0.20809 38 3PY 0.40054 0.35823 0.00000 0.00000 0.00000 39 3PZ -1.93543 -0.49020 0.00000 0.00000 0.00000 40 4XX -0.00559 0.02958 0.00000 0.00000 0.00000 41 4YY 0.09057 -0.00258 0.00000 0.00000 0.00000 42 4ZZ -0.04049 -0.03685 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.33423 -0.18607 -0.15244 44 4XZ 0.00000 0.00000 -0.23856 -0.40953 -0.22600 45 4YZ 0.08345 0.03308 0.00000 0.00000 0.00000 46 4 O 1S 0.00589 0.00000 0.00000 0.00000 0.00000 47 2S -0.21488 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.12083 0.00000 -0.18929 49 2PY 0.00000 -0.29551 0.00000 0.00000 0.00000 50 2PZ -0.33149 0.00000 0.00000 0.00000 0.00000 51 3S 0.47158 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.22617 0.00000 0.47768 53 3PY 0.00000 0.58645 0.00000 0.00000 0.00000 54 3PZ 0.98511 0.00000 0.00000 0.00000 0.00000 55 4XX -0.10385 0.00000 0.00000 0.00000 0.00000 56 4YY -0.08361 0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.01955 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.44151 0.00000 59 4XZ 0.00000 0.00000 -0.20471 0.00000 0.26630 60 4YZ 0.00000 0.00774 0.00000 0.00000 0.00000 61 5 C 1S -0.01550 0.01264 0.00000 0.00000 0.00000 62 2S -0.22007 0.47712 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.05106 0.05638 0.00179 64 2PY -0.12711 -0.07433 0.00000 0.00000 0.00000 65 2PZ 0.31010 -0.23026 0.00000 0.00000 0.00000 66 3S 2.01398 -1.02943 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.30400 -0.23788 -0.20809 68 3PY -0.40054 0.35823 0.00000 0.00000 0.00000 69 3PZ -1.93543 0.49020 0.00000 0.00000 0.00000 70 4XX -0.00559 -0.02958 0.00000 0.00000 0.00000 71 4YY 0.09057 0.00258 0.00000 0.00000 0.00000 72 4ZZ -0.04049 0.03685 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.33423 -0.18607 0.15244 74 4XZ 0.00000 0.00000 -0.23856 0.40953 -0.22600 75 4YZ -0.08345 0.03308 0.00000 0.00000 0.00000 76 6 O 1S -0.00196 -0.00719 0.00000 0.00000 0.00000 77 2S 0.06561 0.00021 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.04104 -0.03303 -0.01251 79 2PY -0.00220 -0.14588 0.00000 0.00000 0.00000 80 2PZ -0.45497 0.20211 0.00000 0.00000 0.00000 81 3S -0.06397 0.11078 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.28156 0.13805 0.03913 83 3PY -0.00829 0.14381 0.00000 0.00000 0.00000 84 3PZ 0.98738 -0.41815 0.00000 0.00000 0.00000 85 4XX 0.03665 -0.06200 0.00000 0.00000 0.00000 86 4YY -0.04087 0.02670 0.00000 0.00000 0.00000 87 4ZZ 0.01910 -0.00595 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.24535 0.05507 0.00275 89 4XZ 0.00000 0.00000 0.00229 0.12441 -0.07801 90 4YZ 0.08281 -0.02611 0.00000 0.00000 0.00000 91 7 O 1S -0.00196 0.00719 0.00000 0.00000 0.00000 92 2S 0.06561 -0.00021 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 -0.04104 0.03303 -0.01251 94 2PY 0.00220 -0.14588 0.00000 0.00000 0.00000 95 2PZ -0.45497 -0.20211 0.00000 0.00000 0.00000 96 3S -0.06397 -0.11078 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.28156 -0.13805 0.03913 98 3PY 0.00829 0.14381 0.00000 0.00000 0.00000 99 3PZ 0.98738 0.41815 0.00000 0.00000 0.00000 100 4XX 0.03665 0.06200 0.00000 0.00000 0.00000 101 4YY -0.04087 -0.02670 0.00000 0.00000 0.00000 102 4ZZ 0.01910 0.00595 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.24535 0.05507 -0.00275 104 4XZ 0.00000 0.00000 0.00229 -0.12441 -0.07801 105 4YZ -0.08281 -0.02611 0.00000 0.00000 0.00000 106 8 H 1S -0.00645 0.52108 0.00000 0.00000 0.00000 107 2S -0.23340 0.57960 0.00000 0.00000 0.00000 108 9 H 1S -0.00645 -0.52108 0.00000 0.00000 0.00000 109 2S -0.23340 -0.57960 0.00000 0.00000 0.00000 66 67 68 69 70 (B2)--V (A2)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 1.34211 1.37183 1.44497 1.44874 1.46744 1 1 C 1S -0.03886 0.00000 -0.00525 -0.06136 0.00000 2 2S -0.76587 0.00000 -0.00109 -1.05973 0.00000 3 2PX 0.00000 0.08913 0.00000 0.00000 -0.11777 4 2PY -0.01456 0.00000 0.13901 0.01934 0.00000 5 2PZ -0.20572 0.00000 0.02960 -0.14163 0.00000 6 3S 4.28336 0.00000 0.18870 6.82710 0.00000 7 3PX 0.00000 -0.06240 0.00000 0.00000 0.07644 8 3PY -2.39582 0.00000 -0.03308 -1.40642 0.00000 9 3PZ 3.47193 0.00000 -0.06643 4.42048 0.00000 10 4XX -0.00367 0.00000 -0.15030 0.03909 0.00000 11 4YY -0.00822 0.00000 0.07251 -0.01506 0.00000 12 4ZZ 0.00007 0.00000 0.10434 -0.01352 0.00000 13 4XY 0.00000 0.02074 0.00000 0.00000 -0.33736 14 4XZ 0.00000 -0.26054 0.00000 0.00000 0.29175 15 4YZ -0.07826 0.00000 -0.12550 -0.04728 0.00000 16 2 C 1S 0.03886 0.00000 -0.00525 0.06136 0.00000 17 2S 0.76587 0.00000 -0.00109 1.05973 0.00000 18 2PX 0.00000 -0.08913 0.00000 0.00000 -0.11777 19 2PY -0.01456 0.00000 -0.13901 0.01934 0.00000 20 2PZ 0.20572 0.00000 0.02960 0.14163 0.00000 21 3S -4.28336 0.00000 0.18870 -6.82710 0.00000 22 3PX 0.00000 0.06240 0.00000 0.00000 0.07644 23 3PY -2.39582 0.00000 0.03308 -1.40642 0.00000 24 3PZ -3.47193 0.00000 -0.06643 -4.42048 0.00000 25 4XX 0.00367 0.00000 -0.15030 -0.03909 0.00000 26 4YY 0.00822 0.00000 0.07251 0.01506 0.00000 27 4ZZ -0.00007 0.00000 0.10434 0.01352 0.00000 28 4XY 0.00000 0.02074 0.00000 0.00000 0.33736 29 4XZ 0.00000 0.26054 0.00000 0.00000 0.29175 30 4YZ -0.07826 0.00000 0.12550 -0.04728 0.00000 31 3 C 1S -0.01099 0.00000 -0.00915 -0.03415 0.00000 32 2S -0.10945 0.00000 0.08053 -0.58039 0.00000 33 2PX 0.00000 0.00348 0.00000 0.00000 0.01434 34 2PY 0.02837 0.00000 -0.14704 -0.02342 0.00000 35 2PZ -0.19803 0.00000 0.02758 -0.06745 0.00000 36 3S 3.77822 0.00000 -1.92361 4.64022 0.00000 37 3PX 0.00000 -0.05107 0.00000 0.00000 -0.15109 38 3PY 1.89228 0.00000 0.19298 0.74366 0.00000 39 3PZ 0.45200 0.00000 -0.44023 -2.89833 0.00000 40 4XX -0.03441 0.00000 -0.06080 0.01798 0.00000 41 4YY 0.07550 0.00000 0.04519 -0.04568 0.00000 42 4ZZ 0.07292 0.00000 -0.03635 0.03028 0.00000 43 4XY 0.00000 0.40015 0.00000 0.00000 -0.21721 44 4XZ 0.00000 -0.19248 0.00000 0.00000 -0.21396 45 4YZ 0.03733 0.00000 -0.09535 -0.05270 0.00000 46 4 O 1S 0.00000 0.00000 -0.07533 0.00000 0.00000 47 2S 0.00000 0.00000 -0.91706 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.03482 49 2PY -0.58337 0.00000 0.00000 0.55635 0.00000 50 2PZ 0.00000 0.00000 0.14159 0.00000 0.00000 51 3S 0.00000 0.00000 2.81808 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.26407 53 3PY 2.39120 0.00000 0.00000 -1.33820 0.00000 54 3PZ 0.00000 0.00000 -0.63531 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.22888 0.00000 0.00000 56 4YY 0.00000 0.00000 -0.53468 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.01503 0.00000 0.00000 58 4XY 0.00000 -0.15898 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.44302 60 4YZ 0.09036 0.00000 0.00000 -0.17283 0.00000 61 5 C 1S 0.01099 0.00000 -0.00915 0.03415 0.00000 62 2S 0.10945 0.00000 0.08053 0.58039 0.00000 63 2PX 0.00000 -0.00348 0.00000 0.00000 0.01434 64 2PY 0.02837 0.00000 0.14704 -0.02342 0.00000 65 2PZ 0.19803 0.00000 0.02758 0.06745 0.00000 66 3S -3.77822 0.00000 -1.92361 -4.64022 0.00000 67 3PX 0.00000 0.05107 0.00000 0.00000 -0.15109 68 3PY 1.89228 0.00000 -0.19298 0.74366 0.00000 69 3PZ -0.45200 0.00000 -0.44023 2.89833 0.00000 70 4XX 0.03441 0.00000 -0.06080 -0.01798 0.00000 71 4YY -0.07550 0.00000 0.04519 0.04568 0.00000 72 4ZZ -0.07292 0.00000 -0.03635 -0.03028 0.00000 73 4XY 0.00000 0.40015 0.00000 0.00000 0.21721 74 4XZ 0.00000 0.19248 0.00000 0.00000 -0.21396 75 4YZ 0.03733 0.00000 0.09535 -0.05270 0.00000 76 6 O 1S -0.00103 0.00000 -0.03284 -0.00156 0.00000 77 2S 0.06945 0.00000 -0.83534 -0.24840 0.00000 78 2PX 0.00000 -0.06298 0.00000 0.00000 -0.05821 79 2PY -0.09119 0.00000 0.34848 0.12491 0.00000 80 2PZ -0.00474 0.00000 0.00018 0.16433 0.00000 81 3S -0.23986 0.00000 2.11306 0.51961 0.00000 82 3PX 0.00000 -0.09485 0.00000 0.00000 0.05578 83 3PY -0.03163 0.00000 -0.91664 -0.23403 0.00000 84 3PZ 0.20915 0.00000 -0.01865 -0.67753 0.00000 85 4XX -0.04116 0.00000 -0.20738 -0.10857 0.00000 86 4YY 0.03710 0.00000 -0.26576 -0.00329 0.00000 87 4ZZ 0.05740 0.00000 -0.12176 -0.02356 0.00000 88 4XY 0.00000 -0.30064 0.00000 0.00000 -0.08539 89 4XZ 0.00000 -0.01879 0.00000 0.00000 -0.12917 90 4YZ 0.06230 0.00000 -0.02799 -0.14112 0.00000 91 7 O 1S 0.00103 0.00000 -0.03284 0.00156 0.00000 92 2S -0.06945 0.00000 -0.83534 0.24840 0.00000 93 2PX 0.00000 0.06298 0.00000 0.00000 -0.05821 94 2PY -0.09119 0.00000 -0.34848 0.12491 0.00000 95 2PZ 0.00474 0.00000 0.00018 -0.16433 0.00000 96 3S 0.23986 0.00000 2.11306 -0.51961 0.00000 97 3PX 0.00000 0.09485 0.00000 0.00000 0.05578 98 3PY -0.03163 0.00000 0.91664 -0.23403 0.00000 99 3PZ -0.20915 0.00000 -0.01865 0.67753 0.00000 100 4XX 0.04116 0.00000 -0.20738 0.10857 0.00000 101 4YY -0.03710 0.00000 -0.26576 0.00329 0.00000 102 4ZZ -0.05740 0.00000 -0.12176 0.02356 0.00000 103 4XY 0.00000 -0.30064 0.00000 0.00000 0.08539 104 4XZ 0.00000 0.01879 0.00000 0.00000 -0.12917 105 4YZ 0.06230 0.00000 0.02799 -0.14112 0.00000 106 8 H 1S -0.59290 0.00000 -0.21300 -0.39401 0.00000 107 2S -1.12585 0.00000 -0.01318 -0.98262 0.00000 108 9 H 1S 0.59290 0.00000 -0.21300 0.39401 0.00000 109 2S 1.12585 0.00000 -0.01318 0.98262 0.00000 71 72 73 74 75 (A1)--V (A1)--V (A1)--V (B2)--V (B2)--V Eigenvalues -- 1.56929 1.67621 1.71341 1.71562 1.74582 1 1 C 1S 0.00061 -0.00357 0.00952 0.01602 0.00888 2 2S -0.13012 0.06802 -0.01403 -0.15631 0.06672 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.11582 0.03213 -0.16239 0.04687 0.01659 5 2PZ -0.04884 0.13964 -0.03830 -0.14370 -0.07509 6 3S -0.13559 0.57549 -0.26874 -0.66257 -2.50234 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.32933 -0.13783 0.31803 0.36387 1.23203 9 3PZ 0.33894 0.36434 -0.04137 -0.22530 -1.17900 10 4XX -0.00262 0.29135 0.16911 -0.00742 0.03770 11 4YY 0.04555 -0.08869 -0.16770 -0.07150 -0.01755 12 4ZZ -0.06254 -0.10945 0.01202 0.07409 -0.06323 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 0.11046 -0.17229 0.33811 -0.09059 0.10765 16 2 C 1S 0.00061 -0.00357 0.00952 -0.01602 -0.00888 17 2S -0.13012 0.06802 -0.01403 0.15631 -0.06672 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.11582 -0.03213 0.16239 0.04687 0.01659 20 2PZ -0.04884 0.13964 -0.03830 0.14370 0.07509 21 3S -0.13559 0.57549 -0.26874 0.66257 2.50234 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.32933 0.13783 -0.31803 0.36387 1.23203 24 3PZ 0.33894 0.36434 -0.04137 0.22530 1.17900 25 4XX -0.00262 0.29135 0.16911 0.00742 -0.03770 26 4YY 0.04555 -0.08869 -0.16770 0.07150 0.01755 27 4ZZ -0.06254 -0.10945 0.01202 -0.07409 0.06323 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 -0.11046 0.17229 -0.33811 -0.09059 0.10765 31 3 C 1S 0.00845 0.02036 0.01658 -0.00092 0.03191 32 2S -0.06793 0.42728 0.05251 -0.16596 0.55777 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.01597 0.08418 0.07429 -0.03742 0.07545 35 2PZ 0.02636 -0.14082 0.13038 0.05867 0.05631 36 3S -0.94516 -1.48832 -0.92566 0.80576 -0.52134 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.34022 -0.92022 1.06157 -0.19407 -3.80894 39 3PZ -0.23148 0.33636 -0.67935 0.90594 0.95285 40 4XX -0.11397 0.31402 0.19331 -0.22098 -0.14552 41 4YY -0.14311 -0.06384 -0.28999 0.14577 0.28564 42 4ZZ 0.22751 -0.21436 0.14331 0.04876 -0.22380 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 0.30452 0.03254 -0.10345 0.38209 -0.08461 46 4 O 1S 0.00695 -0.04126 -0.01738 0.00000 0.00000 47 2S -0.56690 -0.67879 0.07559 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.14186 -0.06629 50 2PZ 0.14307 0.03928 -0.21074 0.00000 0.00000 51 3S 0.94955 2.31043 -0.00684 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.78488 -0.19317 54 3PZ -0.14082 -0.67350 0.44584 0.00000 0.00000 55 4XX 0.03709 0.22690 0.31178 0.00000 0.00000 56 4YY 0.19628 -0.23982 -0.10372 0.00000 0.00000 57 4ZZ -0.52574 -0.39392 -0.20253 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 0.24964 0.11130 61 5 C 1S 0.00845 0.02036 0.01658 0.00092 -0.03191 62 2S -0.06793 0.42728 0.05251 0.16596 -0.55777 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.01597 -0.08418 -0.07429 -0.03742 0.07545 65 2PZ 0.02636 -0.14082 0.13038 -0.05867 -0.05631 66 3S -0.94516 -1.48832 -0.92566 -0.80576 0.52134 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.34022 0.92022 -1.06157 -0.19407 -3.80894 69 3PZ -0.23148 0.33636 -0.67935 -0.90594 -0.95285 70 4XX -0.11397 0.31402 0.19331 0.22098 0.14552 71 4YY -0.14311 -0.06384 -0.28999 -0.14577 -0.28564 72 4ZZ 0.22751 -0.21436 0.14331 -0.04876 0.22380 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 -0.30452 -0.03254 0.10345 0.38209 -0.08461 76 6 O 1S -0.02890 0.00472 -0.03289 -0.01481 -0.07325 77 2S -0.29423 0.04884 -0.46691 -0.26443 -1.02503 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.10873 -0.04252 -0.04144 0.06411 -0.06986 80 2PZ 0.05069 0.04715 -0.14645 -0.15747 -0.05713 81 3S 1.15954 -0.25588 1.84621 0.91008 4.14803 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.34834 0.00477 -0.58101 -0.36546 -1.08007 84 3PZ -0.08071 -0.06531 0.12896 0.27510 -0.14912 85 4XX -0.19774 0.29768 -0.03388 0.21673 -0.38517 86 4YY -0.19815 -0.03885 -0.10369 -0.00458 -0.36859 87 4ZZ 0.18376 -0.19243 -0.12726 -0.37943 0.11713 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 0.17450 0.19576 -0.26543 -0.21238 -0.16264 91 7 O 1S -0.02890 0.00472 -0.03289 0.01481 0.07325 92 2S -0.29423 0.04884 -0.46691 0.26443 1.02503 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.10873 0.04252 0.04144 0.06411 -0.06986 95 2PZ 0.05069 0.04715 -0.14645 0.15747 0.05713 96 3S 1.15954 -0.25588 1.84621 -0.91008 -4.14803 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.34834 -0.00477 0.58101 -0.36546 -1.08007 99 3PZ -0.08071 -0.06531 0.12896 -0.27510 0.14912 100 4XX -0.19774 0.29768 -0.03388 -0.21673 0.38517 101 4YY -0.19815 -0.03885 -0.10369 0.00458 0.36859 102 4ZZ 0.18376 -0.19243 -0.12726 0.37943 -0.11713 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.17450 -0.19576 0.26543 -0.21238 -0.16264 106 8 H 1S 0.20057 0.00691 0.21615 0.13815 0.04868 107 2S 0.22235 0.11574 -0.08741 0.08575 0.38972 108 9 H 1S 0.20057 0.00691 0.21615 -0.13815 -0.04868 109 2S 0.22235 0.11574 -0.08741 -0.08575 -0.38972 76 77 78 79 80 (B1)--V (A2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 1.75777 1.77893 1.79960 1.83634 1.89587 1 1 C 1S 0.00000 0.00000 -0.01607 -0.00439 -0.01767 2 2S 0.00000 0.00000 0.03304 0.02851 -0.44713 3 2PX -0.02281 -0.04382 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.04096 -0.05705 0.10483 5 2PZ 0.00000 0.00000 0.19497 -0.10932 -0.01886 6 3S 0.00000 0.00000 0.69701 -0.37615 0.81613 7 3PX 0.09077 0.10747 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.67203 -0.74709 -0.47365 9 3PZ 0.00000 0.00000 0.63301 0.59657 0.98936 10 4XX 0.00000 0.00000 0.18777 0.03076 -0.24576 11 4YY 0.00000 0.00000 0.03219 -0.28946 0.10366 12 4ZZ 0.00000 0.00000 -0.14271 0.29590 0.12899 13 4XY 0.06980 0.00631 0.00000 0.00000 0.00000 14 4XZ 0.24452 0.13575 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.07982 -0.13157 0.29083 16 2 C 1S 0.00000 0.00000 0.01607 -0.00439 -0.01767 17 2S 0.00000 0.00000 -0.03304 0.02851 -0.44713 18 2PX -0.02281 0.04382 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04096 0.05705 -0.10483 20 2PZ 0.00000 0.00000 -0.19497 -0.10932 -0.01886 21 3S 0.00000 0.00000 -0.69701 -0.37615 0.81613 22 3PX 0.09077 -0.10747 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.67203 0.74709 0.47365 24 3PZ 0.00000 0.00000 -0.63301 0.59657 0.98936 25 4XX 0.00000 0.00000 -0.18777 0.03076 -0.24576 26 4YY 0.00000 0.00000 -0.03219 -0.28946 0.10366 27 4ZZ 0.00000 0.00000 0.14271 0.29590 0.12899 28 4XY -0.06980 0.00631 0.00000 0.00000 0.00000 29 4XZ 0.24452 -0.13575 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.07982 0.13157 -0.29083 31 3 C 1S 0.00000 0.00000 -0.01664 -0.00425 0.00988 32 2S 0.00000 0.00000 -0.20317 -0.08764 -0.07147 33 2PX 0.00683 -0.01774 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.06865 -0.03705 -0.11651 35 2PZ 0.00000 0.00000 0.10118 0.09285 0.09860 36 3S 0.00000 0.00000 2.09220 0.48976 -0.83533 37 3PX -0.07190 0.01919 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -1.52931 -2.55514 -1.60474 39 3PZ 0.00000 0.00000 -0.94604 -0.55450 0.18746 40 4XX 0.00000 0.00000 -0.24081 -0.12452 -0.25030 41 4YY 0.00000 0.00000 -0.02721 0.05384 0.06581 42 4ZZ 0.00000 0.00000 0.23765 0.00458 0.06712 43 4XY 0.00148 -0.02661 0.00000 0.00000 0.00000 44 4XZ 0.11273 -0.02231 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.18683 -0.23152 -0.06219 46 4 O 1S 0.00000 0.00000 0.00000 -0.07801 -0.03080 47 2S 0.00000 0.00000 0.00000 -0.86168 -0.79441 48 2PX 0.03637 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.10952 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00870 0.15843 51 3S 0.00000 0.00000 0.00000 3.75428 2.59563 52 3PX -0.04383 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.06257 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.89006 -0.86149 55 4XX 0.00000 0.00000 0.00000 0.14107 -0.05740 56 4YY 0.00000 0.00000 0.00000 -0.32436 -0.17071 57 4ZZ 0.00000 0.00000 0.00000 -0.42285 -0.12503 58 4XY 0.00000 -0.26536 0.00000 0.00000 0.00000 59 4XZ 0.22677 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.10220 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.01664 -0.00425 0.00988 62 2S 0.00000 0.00000 0.20317 -0.08764 -0.07147 63 2PX 0.00683 0.01774 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.06865 0.03705 0.11651 65 2PZ 0.00000 0.00000 -0.10118 0.09285 0.09860 66 3S 0.00000 0.00000 -2.09220 0.48976 -0.83533 67 3PX -0.07190 -0.01919 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -1.52931 2.55514 1.60474 69 3PZ 0.00000 0.00000 0.94604 -0.55450 0.18746 70 4XX 0.00000 0.00000 0.24081 -0.12452 -0.25030 71 4YY 0.00000 0.00000 0.02721 0.05384 0.06581 72 4ZZ 0.00000 0.00000 -0.23765 0.00458 0.06712 73 4XY -0.00148 -0.02661 0.00000 0.00000 0.00000 74 4XZ 0.11273 0.02231 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.18683 0.23152 0.06219 76 6 O 1S 0.00000 0.00000 -0.03517 0.04455 0.01667 77 2S 0.00000 0.00000 -0.64608 0.66323 0.33984 78 2PX -0.00653 0.00631 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.03887 0.03525 0.02893 80 2PZ 0.00000 0.00000 0.13309 -0.05305 -0.03011 81 3S 0.00000 0.00000 2.34011 -2.71714 -1.35195 82 3PX 0.02054 -0.00282 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.64862 0.65681 0.30582 84 3PZ 0.00000 0.00000 -0.47066 0.40160 0.15353 85 4XX 0.00000 0.00000 0.26268 -0.18596 0.38087 86 4YY 0.00000 0.00000 -0.31497 0.24860 0.13481 87 4ZZ 0.00000 0.00000 -0.32344 0.33366 -0.36841 88 4XY -0.12240 -0.11338 0.00000 0.00000 0.00000 89 4XZ 0.62224 0.66022 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.24826 0.01452 0.09581 91 7 O 1S 0.00000 0.00000 0.03517 0.04455 0.01667 92 2S 0.00000 0.00000 0.64608 0.66323 0.33984 93 2PX -0.00653 -0.00631 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.03887 -0.03525 -0.02893 95 2PZ 0.00000 0.00000 -0.13309 -0.05305 -0.03011 96 3S 0.00000 0.00000 -2.34011 -2.71714 -1.35195 97 3PX 0.02054 0.00282 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 -0.64862 -0.65681 -0.30582 99 3PZ 0.00000 0.00000 0.47066 0.40160 0.15353 100 4XX 0.00000 0.00000 -0.26268 -0.18596 0.38087 101 4YY 0.00000 0.00000 0.31497 0.24860 0.13481 102 4ZZ 0.00000 0.00000 0.32344 0.33366 -0.36841 103 4XY 0.12240 -0.11338 0.00000 0.00000 0.00000 104 4XZ 0.62224 -0.66022 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.24826 -0.01452 -0.09581 106 8 H 1S 0.00000 0.00000 -0.04139 0.01755 0.23560 107 2S 0.00000 0.00000 0.01562 0.46110 0.31597 108 9 H 1S 0.00000 0.00000 0.04139 0.01755 0.23560 109 2S 0.00000 0.00000 -0.01562 0.46110 0.31597 81 82 83 84 85 (A1)--V (B1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 1.91694 1.97012 2.01588 2.02039 2.04242 1 1 C 1S -0.00139 0.00000 -0.00624 0.00000 -0.01284 2 2S 0.01138 0.00000 -0.21825 0.00000 -0.54819 3 2PX 0.00000 -0.00942 0.00000 -0.02055 0.00000 4 2PY -0.15033 0.00000 -0.25012 0.00000 0.26467 5 2PZ -0.24638 0.00000 -0.15946 0.00000 -0.18057 6 3S -0.19268 0.00000 0.53206 0.00000 0.32444 7 3PX 0.00000 -0.16710 0.00000 0.30123 0.00000 8 3PY 0.55068 0.00000 0.33678 0.00000 -0.69362 9 3PZ -0.49698 0.00000 0.92845 0.00000 0.50270 10 4XX -0.15944 0.00000 -0.02025 0.00000 -0.34403 11 4YY -0.18005 0.00000 0.10027 0.00000 0.44947 12 4ZZ 0.32648 0.00000 -0.07010 0.00000 -0.16926 13 4XY 0.00000 -0.08663 0.00000 0.01182 0.00000 14 4XZ 0.00000 -0.33263 0.00000 0.49299 0.00000 15 4YZ -0.29886 0.00000 0.35975 0.00000 -0.23934 16 2 C 1S -0.00139 0.00000 0.00624 0.00000 -0.01284 17 2S 0.01138 0.00000 0.21825 0.00000 -0.54819 18 2PX 0.00000 -0.00942 0.00000 0.02055 0.00000 19 2PY 0.15033 0.00000 -0.25012 0.00000 -0.26467 20 2PZ -0.24638 0.00000 0.15946 0.00000 -0.18057 21 3S -0.19268 0.00000 -0.53206 0.00000 0.32444 22 3PX 0.00000 -0.16710 0.00000 -0.30123 0.00000 23 3PY -0.55068 0.00000 0.33678 0.00000 0.69362 24 3PZ -0.49698 0.00000 -0.92845 0.00000 0.50270 25 4XX -0.15944 0.00000 0.02025 0.00000 -0.34403 26 4YY -0.18005 0.00000 -0.10027 0.00000 0.44947 27 4ZZ 0.32648 0.00000 0.07010 0.00000 -0.16926 28 4XY 0.00000 0.08663 0.00000 0.01182 0.00000 29 4XZ 0.00000 -0.33263 0.00000 -0.49299 0.00000 30 4YZ 0.29886 0.00000 0.35975 0.00000 0.23934 31 3 C 1S -0.00381 0.00000 -0.00724 0.00000 0.00724 32 2S -0.07195 0.00000 0.02842 0.00000 0.28590 33 2PX 0.00000 0.16427 0.00000 0.14505 0.00000 34 2PY -0.08087 0.00000 -0.04808 0.00000 0.16292 35 2PZ -0.05251 0.00000 -0.00485 0.00000 -0.13996 36 3S 0.14248 0.00000 0.48377 0.00000 -0.52636 37 3PX 0.00000 0.45131 0.00000 0.42691 0.00000 38 3PY 1.30198 0.00000 -0.45870 0.00000 -0.97529 39 3PZ -0.40741 0.00000 -0.50937 0.00000 -0.23635 40 4XX -0.09368 0.00000 0.11718 0.00000 0.14854 41 4YY -0.12538 0.00000 0.29609 0.00000 -0.15612 42 4ZZ 0.17946 0.00000 -0.38536 0.00000 0.04402 43 4XY 0.00000 0.07871 0.00000 0.06661 0.00000 44 4XZ 0.00000 -0.04362 0.00000 -0.04823 0.00000 45 4YZ -0.10182 0.00000 -0.27622 0.00000 -0.02740 46 4 O 1S -0.00151 0.00000 0.00000 0.00000 -0.02878 47 2S 0.33123 0.00000 0.00000 0.00000 -0.11610 48 2PX 0.00000 0.17981 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.05592 0.00000 0.00000 50 2PZ -0.21422 0.00000 0.00000 0.00000 -0.16882 51 3S -1.11973 0.00000 0.00000 0.00000 1.27853 52 3PX 0.00000 -0.50251 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.44180 0.00000 0.00000 54 3PZ 0.61982 0.00000 0.00000 0.00000 0.00513 55 4XX -0.10544 0.00000 0.00000 0.00000 0.29044 56 4YY 0.54482 0.00000 0.00000 0.00000 -0.02810 57 4ZZ -0.34952 0.00000 0.00000 0.00000 -0.39583 58 4XY 0.00000 0.00000 0.00000 0.62519 0.00000 59 4XZ 0.00000 0.63685 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.08585 0.00000 0.00000 61 5 C 1S -0.00381 0.00000 0.00724 0.00000 0.00724 62 2S -0.07195 0.00000 -0.02842 0.00000 0.28590 63 2PX 0.00000 0.16427 0.00000 -0.14505 0.00000 64 2PY 0.08087 0.00000 -0.04808 0.00000 -0.16292 65 2PZ -0.05251 0.00000 0.00485 0.00000 -0.13996 66 3S 0.14248 0.00000 -0.48377 0.00000 -0.52636 67 3PX 0.00000 0.45131 0.00000 -0.42691 0.00000 68 3PY -1.30198 0.00000 -0.45870 0.00000 0.97529 69 3PZ -0.40741 0.00000 0.50937 0.00000 -0.23635 70 4XX -0.09368 0.00000 -0.11718 0.00000 0.14854 71 4YY -0.12538 0.00000 -0.29609 0.00000 -0.15612 72 4ZZ 0.17946 0.00000 0.38536 0.00000 0.04402 73 4XY 0.00000 -0.07871 0.00000 0.06661 0.00000 74 4XZ 0.00000 -0.04362 0.00000 0.04823 0.00000 75 4YZ 0.10182 0.00000 -0.27622 0.00000 0.02740 76 6 O 1S -0.01851 0.00000 -0.01168 0.00000 0.00224 77 2S -0.30629 0.00000 0.18430 0.00000 0.21755 78 2PX 0.00000 0.11215 0.00000 -0.09186 0.00000 79 2PY 0.00544 0.00000 -0.23345 0.00000 -0.08970 80 2PZ -0.04078 0.00000 -0.06848 0.00000 -0.07842 81 3S 1.27967 0.00000 0.11442 0.00000 -0.63122 82 3PX 0.00000 -0.27577 0.00000 0.24267 0.00000 83 3PY -0.33855 0.00000 0.07650 0.00000 0.13277 84 3PZ 0.01632 0.00000 -0.00071 0.00000 0.20269 85 4XX 0.20075 0.00000 0.33143 0.00000 -0.06724 86 4YY -0.13710 0.00000 0.08453 0.00000 0.16305 87 4ZZ -0.22679 0.00000 -0.33018 0.00000 -0.00115 88 4XY 0.00000 0.46725 0.00000 -0.39240 0.00000 89 4XZ 0.00000 0.11431 0.00000 -0.04231 0.00000 90 4YZ 0.05591 0.00000 -0.08810 0.00000 -0.24803 91 7 O 1S -0.01851 0.00000 0.01168 0.00000 0.00224 92 2S -0.30629 0.00000 -0.18430 0.00000 0.21755 93 2PX 0.00000 0.11215 0.00000 0.09186 0.00000 94 2PY -0.00544 0.00000 -0.23345 0.00000 0.08970 95 2PZ -0.04078 0.00000 0.06848 0.00000 -0.07842 96 3S 1.27967 0.00000 -0.11442 0.00000 -0.63122 97 3PX 0.00000 -0.27577 0.00000 -0.24267 0.00000 98 3PY 0.33855 0.00000 0.07650 0.00000 -0.13277 99 3PZ 0.01632 0.00000 0.00071 0.00000 0.20269 100 4XX 0.20075 0.00000 -0.33143 0.00000 -0.06724 101 4YY -0.13710 0.00000 -0.08453 0.00000 0.16305 102 4ZZ -0.22679 0.00000 0.33018 0.00000 -0.00115 103 4XY 0.00000 -0.46725 0.00000 -0.39240 0.00000 104 4XZ 0.00000 0.11431 0.00000 0.04231 0.00000 105 4YZ -0.05591 0.00000 -0.08810 0.00000 0.24803 106 8 H 1S -0.46967 0.00000 -0.28194 0.00000 -0.03156 107 2S -0.15249 0.00000 -0.08266 0.00000 0.29598 108 9 H 1S -0.46967 0.00000 0.28194 0.00000 -0.03156 109 2S -0.15249 0.00000 0.08266 0.00000 0.29598 86 87 88 89 90 (A2)--V (B1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 2.16565 2.18734 2.22399 2.32325 2.40975 1 1 C 1S 0.00000 0.00000 0.02726 -0.05925 0.01255 2 2S 0.00000 0.00000 0.40144 -0.20805 0.39478 3 2PX -0.05562 0.05729 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.02671 0.20694 -0.21245 5 2PZ 0.00000 0.00000 0.20386 0.18440 0.04826 6 3S 0.00000 0.00000 -0.09397 1.85816 -1.99519 7 3PX -0.31719 0.07668 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.11212 0.22121 -0.51698 9 3PZ 0.00000 0.00000 -0.09647 1.02301 -1.55893 10 4XX 0.00000 0.00000 0.32938 -0.48972 0.05772 11 4YY 0.00000 0.00000 -0.03673 -0.01070 0.39482 12 4ZZ 0.00000 0.00000 -0.26699 0.44124 -0.42135 13 4XY 0.74685 0.14150 0.00000 0.00000 0.00000 14 4XZ -0.15622 0.37933 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.11434 0.26338 -0.05708 16 2 C 1S 0.00000 0.00000 -0.02726 -0.05925 -0.01255 17 2S 0.00000 0.00000 -0.40144 -0.20805 -0.39478 18 2PX 0.05562 0.05729 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.02671 -0.20694 -0.21245 20 2PZ 0.00000 0.00000 -0.20386 0.18440 -0.04826 21 3S 0.00000 0.00000 0.09397 1.85816 1.99519 22 3PX 0.31719 0.07668 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.11212 -0.22121 -0.51698 24 3PZ 0.00000 0.00000 0.09647 1.02301 1.55893 25 4XX 0.00000 0.00000 -0.32938 -0.48972 -0.05772 26 4YY 0.00000 0.00000 0.03673 -0.01070 -0.39482 27 4ZZ 0.00000 0.00000 0.26699 0.44124 0.42135 28 4XY 0.74685 -0.14150 0.00000 0.00000 0.00000 29 4XZ 0.15622 0.37933 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.11434 -0.26338 -0.05708 31 3 C 1S 0.00000 0.00000 -0.05215 0.04722 0.02074 32 2S 0.00000 0.00000 -0.70012 0.27062 0.43215 33 2PX 0.00444 0.01186 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.32224 0.02581 0.12051 35 2PZ 0.00000 0.00000 0.08441 0.37803 0.35225 36 3S 0.00000 0.00000 0.63096 -1.79591 -1.22002 37 3PX -0.07904 0.02484 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 2.14599 0.05680 0.25605 39 3PZ 0.00000 0.00000 -0.28732 1.41469 2.02196 40 4XX 0.00000 0.00000 -0.53022 0.39865 0.03990 41 4YY 0.00000 0.00000 0.31360 -0.03685 -0.26562 42 4ZZ 0.00000 0.00000 0.16667 -0.34503 0.16623 43 4XY 0.13560 0.06805 0.00000 0.00000 0.00000 44 4XZ 0.19255 0.63406 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.08949 0.02279 -0.02504 46 4 O 1S 0.00000 0.00000 0.00000 -0.00874 0.00000 47 2S 0.00000 0.00000 0.00000 0.67245 0.00000 48 2PX 0.00000 0.06608 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.15828 0.00000 -0.38778 50 2PZ 0.00000 0.00000 0.00000 -0.10656 0.00000 51 3S 0.00000 0.00000 0.00000 -1.31531 0.00000 52 3PX 0.00000 -0.28038 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.14880 0.00000 1.73710 54 3PZ 0.00000 0.00000 0.00000 0.20594 0.00000 55 4XX 0.00000 0.00000 0.00000 0.21588 0.00000 56 4YY 0.00000 0.00000 0.00000 -0.21244 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.01342 0.00000 58 4XY 0.34092 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.33990 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.13000 0.00000 -0.34643 61 5 C 1S 0.00000 0.00000 0.05215 0.04722 -0.02074 62 2S 0.00000 0.00000 0.70012 0.27062 -0.43215 63 2PX -0.00444 0.01186 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.32224 -0.02581 0.12051 65 2PZ 0.00000 0.00000 -0.08441 0.37803 -0.35225 66 3S 0.00000 0.00000 -0.63096 -1.79591 1.22002 67 3PX 0.07904 0.02484 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 2.14599 -0.05680 0.25605 69 3PZ 0.00000 0.00000 0.28732 1.41469 -2.02196 70 4XX 0.00000 0.00000 0.53022 0.39865 -0.03990 71 4YY 0.00000 0.00000 -0.31360 -0.03685 0.26562 72 4ZZ 0.00000 0.00000 -0.16667 -0.34503 -0.16623 73 4XY 0.13560 -0.06805 0.00000 0.00000 0.00000 74 4XZ -0.19255 0.63406 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.08949 -0.02279 -0.02504 76 6 O 1S 0.00000 0.00000 0.00535 -0.00801 0.00199 77 2S 0.00000 0.00000 0.61800 0.00631 -0.18143 78 2PX 0.00972 0.01276 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.19709 -0.04862 0.12761 80 2PZ 0.00000 0.00000 -0.04128 0.07151 -0.06528 81 3S 0.00000 0.00000 -1.81804 0.25133 0.15776 82 3PX -0.05025 -0.04710 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.47619 0.00998 -0.21825 84 3PZ 0.00000 0.00000 0.13699 -0.41139 0.53465 85 4XX 0.00000 0.00000 -0.15334 -0.02777 -0.10729 86 4YY 0.00000 0.00000 0.18649 -0.18699 0.23196 87 4ZZ 0.00000 0.00000 0.14596 0.17703 -0.17968 88 4XY 0.09212 0.15535 0.00000 0.00000 0.00000 89 4XZ 0.10645 -0.25878 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.06690 0.33579 -0.50558 91 7 O 1S 0.00000 0.00000 -0.00535 -0.00801 -0.00199 92 2S 0.00000 0.00000 -0.61800 0.00631 0.18143 93 2PX -0.00972 0.01276 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 -0.19709 0.04862 0.12761 95 2PZ 0.00000 0.00000 0.04128 0.07151 0.06528 96 3S 0.00000 0.00000 1.81804 0.25133 -0.15776 97 3PX 0.05025 -0.04710 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.47619 -0.00998 -0.21825 99 3PZ 0.00000 0.00000 -0.13699 -0.41139 -0.53465 100 4XX 0.00000 0.00000 0.15334 -0.02777 0.10729 101 4YY 0.00000 0.00000 -0.18649 -0.18699 -0.23196 102 4ZZ 0.00000 0.00000 -0.14596 0.17703 0.17968 103 4XY 0.09212 -0.15535 0.00000 0.00000 0.00000 104 4XZ -0.10645 -0.25878 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 -0.06690 -0.33579 -0.50558 106 8 H 1S 0.00000 0.00000 -0.23493 -0.09494 -0.08652 107 2S 0.00000 0.00000 0.10122 0.20207 0.23078 108 9 H 1S 0.00000 0.00000 0.23493 -0.09494 0.08652 109 2S 0.00000 0.00000 -0.10122 0.20207 -0.23078 91 92 93 94 95 (A2)--V (A2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 2.43933 2.54055 2.55578 2.56602 2.60354 1 1 C 1S 0.00000 0.00000 -0.12374 -0.01565 0.00000 2 2S 0.00000 0.00000 -0.40870 -0.08476 0.00000 3 2PX -0.02740 0.02872 0.00000 0.00000 -0.01721 4 2PY 0.00000 0.00000 -0.26579 0.04561 0.00000 5 2PZ 0.00000 0.00000 0.13309 0.11057 0.00000 6 3S 0.00000 0.00000 5.69313 0.67671 0.00000 7 3PX -0.04933 0.07499 0.00000 0.00000 -0.02088 8 3PY 0.00000 0.00000 -1.76178 -0.30890 0.00000 9 3PZ 0.00000 0.00000 2.37060 0.65416 0.00000 10 4XX 0.00000 0.00000 -0.82933 -0.10480 0.00000 11 4YY 0.00000 0.00000 0.57064 -0.06069 0.00000 12 4ZZ 0.00000 0.00000 0.23242 0.20868 0.00000 13 4XY -0.31049 -0.28372 0.00000 0.00000 0.01434 14 4XZ -0.42599 0.07709 0.00000 0.00000 -0.13667 15 4YZ 0.00000 0.00000 -0.01384 0.01004 0.00000 16 2 C 1S 0.00000 0.00000 0.12374 -0.01565 0.00000 17 2S 0.00000 0.00000 0.40870 -0.08476 0.00000 18 2PX 0.02740 -0.02872 0.00000 0.00000 -0.01721 19 2PY 0.00000 0.00000 -0.26579 -0.04561 0.00000 20 2PZ 0.00000 0.00000 -0.13309 0.11057 0.00000 21 3S 0.00000 0.00000 -5.69313 0.67671 0.00000 22 3PX 0.04933 -0.07499 0.00000 0.00000 -0.02088 23 3PY 0.00000 0.00000 -1.76178 0.30890 0.00000 24 3PZ 0.00000 0.00000 -2.37060 0.65416 0.00000 25 4XX 0.00000 0.00000 0.82933 -0.10480 0.00000 26 4YY 0.00000 0.00000 -0.57064 -0.06069 0.00000 27 4ZZ 0.00000 0.00000 -0.23242 0.20868 0.00000 28 4XY -0.31049 -0.28372 0.00000 0.00000 -0.01434 29 4XZ 0.42599 -0.07709 0.00000 0.00000 -0.13667 30 4YZ 0.00000 0.00000 -0.01384 -0.01004 0.00000 31 3 C 1S 0.00000 0.00000 -0.06930 0.09375 0.00000 32 2S 0.00000 0.00000 -0.37447 -0.20522 0.00000 33 2PX 0.04011 -0.08261 0.00000 0.00000 -0.07228 34 2PY 0.00000 0.00000 0.17004 -0.61730 0.00000 35 2PZ 0.00000 0.00000 -0.24684 -0.15059 0.00000 36 3S 0.00000 0.00000 3.23592 -1.50372 0.00000 37 3PX 0.02202 -0.07181 0.00000 0.00000 -0.01532 38 3PY 0.00000 0.00000 1.21187 -1.67296 0.00000 39 3PZ 0.00000 0.00000 -1.37520 0.00327 0.00000 40 4XX 0.00000 0.00000 -0.41228 0.60213 0.00000 41 4YY 0.00000 0.00000 0.01123 -0.13938 0.00000 42 4ZZ 0.00000 0.00000 0.31103 -0.06765 0.00000 43 4XY -0.13937 0.66093 0.00000 0.00000 0.71681 44 4XZ 0.59054 0.06953 0.00000 0.00000 -0.07103 45 4YZ 0.00000 0.00000 -0.19647 -0.10177 0.00000 46 4 O 1S 0.00000 0.00000 0.00000 -0.05804 0.00000 47 2S 0.00000 0.00000 0.00000 -1.35618 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.03049 49 2PY 0.00000 0.00000 0.05041 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.10877 0.00000 51 3S 0.00000 0.00000 0.00000 4.23299 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.22098 53 3PY 0.00000 0.00000 0.15483 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -1.54286 0.00000 55 4XX 0.00000 0.00000 0.00000 -0.75996 0.00000 56 4YY 0.00000 0.00000 0.00000 0.36648 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.19296 0.00000 58 4XY 0.42321 0.44297 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.47326 60 4YZ 0.00000 0.00000 -0.05472 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.06930 0.09375 0.00000 62 2S 0.00000 0.00000 0.37447 -0.20522 0.00000 63 2PX -0.04011 0.08261 0.00000 0.00000 -0.07228 64 2PY 0.00000 0.00000 0.17004 0.61730 0.00000 65 2PZ 0.00000 0.00000 0.24684 -0.15059 0.00000 66 3S 0.00000 0.00000 -3.23592 -1.50372 0.00000 67 3PX -0.02202 0.07181 0.00000 0.00000 -0.01532 68 3PY 0.00000 0.00000 1.21187 1.67296 0.00000 69 3PZ 0.00000 0.00000 1.37520 0.00327 0.00000 70 4XX 0.00000 0.00000 0.41228 0.60213 0.00000 71 4YY 0.00000 0.00000 -0.01123 -0.13938 0.00000 72 4ZZ 0.00000 0.00000 -0.31103 -0.06765 0.00000 73 4XY -0.13937 0.66093 0.00000 0.00000 -0.71681 74 4XZ -0.59054 -0.06953 0.00000 0.00000 -0.07103 75 4YZ 0.00000 0.00000 -0.19647 0.10177 0.00000 76 6 O 1S 0.00000 0.00000 -0.00800 -0.00887 0.00000 77 2S 0.00000 0.00000 0.18123 0.44907 0.00000 78 2PX -0.00930 0.00323 0.00000 0.00000 0.00997 79 2PY 0.00000 0.00000 -0.07484 -0.09472 0.00000 80 2PZ 0.00000 0.00000 0.03448 -0.05654 0.00000 81 3S 0.00000 0.00000 -0.35132 -1.16384 0.00000 82 3PX 0.10389 -0.22502 0.00000 0.00000 0.21120 83 3PY 0.00000 0.00000 0.17497 0.43866 0.00000 84 3PZ 0.00000 0.00000 -0.17761 0.26033 0.00000 85 4XX 0.00000 0.00000 0.03063 0.03926 0.00000 86 4YY 0.00000 0.00000 -0.15328 -0.21852 0.00000 87 4ZZ 0.00000 0.00000 0.06903 0.10060 0.00000 88 4XY -0.28947 0.53405 0.00000 0.00000 -0.55860 89 4XZ 0.11614 0.18054 0.00000 0.00000 -0.13969 90 4YZ 0.00000 0.00000 -0.09391 -0.22297 0.00000 91 7 O 1S 0.00000 0.00000 0.00800 -0.00887 0.00000 92 2S 0.00000 0.00000 -0.18123 0.44907 0.00000 93 2PX 0.00930 -0.00323 0.00000 0.00000 0.00997 94 2PY 0.00000 0.00000 -0.07484 0.09472 0.00000 95 2PZ 0.00000 0.00000 -0.03448 -0.05654 0.00000 96 3S 0.00000 0.00000 0.35132 -1.16384 0.00000 97 3PX -0.10389 0.22502 0.00000 0.00000 0.21120 98 3PY 0.00000 0.00000 0.17497 -0.43866 0.00000 99 3PZ 0.00000 0.00000 0.17761 0.26033 0.00000 100 4XX 0.00000 0.00000 -0.03063 0.03926 0.00000 101 4YY 0.00000 0.00000 0.15328 -0.21852 0.00000 102 4ZZ 0.00000 0.00000 -0.06903 0.10060 0.00000 103 4XY -0.28947 0.53405 0.00000 0.00000 0.55860 104 4XZ -0.11614 -0.18054 0.00000 0.00000 -0.13969 105 4YZ 0.00000 0.00000 -0.09391 0.22297 0.00000 106 8 H 1S 0.00000 0.00000 0.14478 0.00819 0.00000 107 2S 0.00000 0.00000 -0.65834 0.23025 0.00000 108 9 H 1S 0.00000 0.00000 -0.14478 0.00819 0.00000 109 2S 0.00000 0.00000 0.65834 0.23025 0.00000 96 97 98 99 100 (B2)--V (A1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 2.69019 2.79293 2.79609 2.84322 2.95231 1 1 C 1S 0.01585 0.00091 -0.03604 0.03045 -0.01962 2 2S -0.01292 0.04858 -0.09973 -0.17074 -0.15630 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.35025 0.09171 0.03530 0.01303 0.00570 5 2PZ 0.14589 0.06605 0.07099 -0.21046 -0.02999 6 3S -0.32445 -0.08366 1.09026 -0.25343 1.03266 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.35470 0.01173 0.33628 -0.22395 -0.48143 9 3PZ 0.45093 -0.05151 0.90680 -0.13912 0.43922 10 4XX 0.07906 0.02135 -0.16859 0.19163 -0.10168 11 4YY -0.68116 0.08545 0.05901 0.23862 -0.11505 12 4ZZ 0.57173 -0.12167 0.10016 -0.44250 0.14723 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 0.28162 0.20049 0.61426 -0.06200 -0.52364 16 2 C 1S -0.01585 0.00091 0.03604 0.03045 0.01962 17 2S 0.01292 0.04858 0.09973 -0.17074 0.15630 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.35025 -0.09171 0.03530 -0.01303 0.00570 20 2PZ -0.14589 0.06605 -0.07099 -0.21046 0.02999 21 3S 0.32445 -0.08366 -1.09026 -0.25343 -1.03266 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.35470 -0.01173 0.33628 0.22395 -0.48143 24 3PZ -0.45093 -0.05151 -0.90680 -0.13912 -0.43922 25 4XX -0.07906 0.02135 0.16859 0.19163 0.10168 26 4YY 0.68116 0.08545 -0.05901 0.23862 0.11505 27 4ZZ -0.57173 -0.12167 -0.10016 -0.44250 -0.14723 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 0.28162 -0.20049 0.61426 0.06200 -0.52364 31 3 C 1S -0.06383 0.02303 0.00129 -0.00829 -0.03954 32 2S 0.17998 -0.65700 0.53273 0.19041 0.72252 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.46181 0.31803 -0.52096 -0.21740 -0.43331 35 2PZ -0.03252 -0.21888 -0.15074 -0.14458 0.28229 36 3S 1.34950 -1.20312 1.64735 0.43274 1.54547 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.97191 0.41589 -1.36772 -0.47588 -0.07691 39 3PZ 0.42075 -0.39599 -0.66335 -0.05649 0.19391 40 4XX -0.37594 0.34960 -0.19179 -0.10511 -0.40833 41 4YY -0.05772 -0.03238 -0.03871 -0.22183 0.61047 42 4ZZ 0.35965 -0.22630 0.29353 0.38479 -0.44061 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 0.09711 -0.34495 -0.07323 -0.75879 -0.18448 46 4 O 1S 0.00000 -0.05782 0.00000 -0.07187 0.00000 47 2S 0.00000 -0.41934 0.00000 -0.06562 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.19228 0.00000 0.04974 0.00000 -0.05189 50 2PZ 0.00000 -0.07123 0.00000 -0.08539 0.00000 51 3S 0.00000 1.50403 0.00000 1.01746 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 1.65275 0.00000 -0.39843 0.00000 0.67618 54 3PZ 0.00000 -0.20497 0.00000 -0.46318 0.00000 55 4XX 0.00000 -0.44218 0.00000 -0.33429 0.00000 56 4YY 0.00000 0.65516 0.00000 -0.02426 0.00000 57 4ZZ 0.00000 -0.46911 0.00000 0.04464 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 -0.79132 0.00000 0.25469 0.00000 -0.44829 61 5 C 1S 0.06383 0.02303 -0.00129 -0.00829 0.03954 62 2S -0.17998 -0.65700 -0.53273 0.19041 -0.72252 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.46181 -0.31803 -0.52096 0.21740 -0.43331 65 2PZ 0.03252 -0.21888 0.15074 -0.14458 -0.28229 66 3S -1.34950 -1.20312 -1.64735 0.43274 -1.54547 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.97191 -0.41589 -1.36772 0.47588 -0.07691 69 3PZ -0.42075 -0.39599 0.66335 -0.05649 -0.19391 70 4XX 0.37594 0.34960 0.19179 -0.10511 0.40833 71 4YY 0.05772 -0.03238 0.03871 -0.22183 -0.61047 72 4ZZ -0.35965 -0.22630 -0.29353 0.38479 0.44061 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 0.09711 0.34495 -0.07323 0.75879 -0.18448 76 6 O 1S -0.00423 -0.00645 -0.00501 -0.00157 -0.01428 77 2S 0.15133 -0.65353 -0.74571 0.25612 -0.32284 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.03100 0.10415 0.05659 -0.00474 -0.18741 80 2PZ -0.03901 -0.00834 0.03415 -0.01283 -0.04116 81 3S -0.43634 1.65665 2.19103 -0.74001 1.27977 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.11867 -0.93708 -1.02948 0.43489 -0.83880 84 3PZ 0.28273 -0.13579 -0.39563 -0.11330 -0.12944 85 4XX 0.02032 -0.32843 -0.25798 0.09598 -0.26451 86 4YY -0.10807 0.53458 0.57757 -0.44184 0.74752 87 4ZZ 0.00030 -0.14775 -0.19235 0.24880 -0.26467 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 -0.18527 0.24242 0.27445 0.37160 0.22176 91 7 O 1S 0.00423 -0.00645 0.00501 -0.00157 0.01428 92 2S -0.15133 -0.65353 0.74571 0.25612 0.32284 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.03100 -0.10415 0.05659 0.00474 -0.18741 95 2PZ 0.03901 -0.00834 -0.03415 -0.01283 0.04116 96 3S 0.43634 1.65665 -2.19103 -0.74001 -1.27977 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.11867 0.93708 -1.02948 -0.43489 -0.83880 99 3PZ -0.28273 -0.13579 0.39563 -0.11330 0.12944 100 4XX -0.02032 -0.32843 0.25798 0.09598 0.26451 101 4YY 0.10807 0.53458 -0.57757 -0.44184 -0.74752 102 4ZZ -0.00030 -0.14775 0.19235 0.24880 0.26467 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.18527 -0.24242 0.27445 -0.37160 0.22176 106 8 H 1S -0.04116 0.11532 -0.19955 0.12382 0.23235 107 2S -0.06812 -0.05574 -0.04381 -0.04839 -0.26755 108 9 H 1S 0.04116 0.11532 0.19955 0.12382 -0.23235 109 2S 0.06812 -0.05574 0.04381 -0.04839 0.26755 101 102 103 104 105 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.01608 3.17242 3.84866 3.95430 4.02128 1 1 C 1S 0.00163 -0.01149 0.09373 0.13327 -0.29746 2 2S 0.11482 -0.17999 -0.39449 -0.85223 1.95778 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.03873 -0.22301 0.02003 -0.07592 -0.05397 5 2PZ 0.09736 -0.19184 0.05027 -0.05338 -0.02390 6 3S -0.49027 1.55153 -0.56301 -0.96087 0.80200 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.07055 -1.03471 0.10427 0.76451 0.20336 9 3PZ -0.20731 0.38072 -0.31818 -0.14092 -0.09784 10 4XX 0.00992 -0.01749 0.39245 0.52513 -1.14975 11 4YY 0.04908 0.53172 0.24847 0.61648 -1.05912 12 4ZZ -0.04332 -0.45921 0.29582 0.42421 -1.22422 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 0.17471 0.14224 0.04320 0.02417 0.02091 16 2 C 1S 0.00163 0.01149 0.09373 -0.13327 -0.29746 17 2S 0.11482 0.17999 -0.39449 0.85223 1.95778 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.03873 -0.22301 -0.02003 -0.07592 0.05397 20 2PZ 0.09736 0.19184 0.05027 0.05338 -0.02390 21 3S -0.49027 -1.55153 -0.56301 0.96087 0.80200 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.07055 -1.03471 -0.10427 0.76451 -0.20336 24 3PZ -0.20731 -0.38072 -0.31818 0.14092 -0.09784 25 4XX 0.00992 0.01749 0.39245 -0.52513 -1.14975 26 4YY 0.04908 -0.53172 0.24847 -0.61648 -1.05912 27 4ZZ -0.04332 0.45921 0.29582 -0.42421 -1.22422 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 -0.17471 0.14224 -0.04320 0.02417 -0.02091 31 3 C 1S -0.04917 -0.03693 0.01024 -0.18208 -0.08745 32 2S 0.69605 0.17419 -0.33556 1.49681 0.55288 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.48606 0.17454 0.02615 0.02798 0.08756 35 2PZ 0.16446 0.26305 0.04714 -0.08463 -0.14525 36 3S 1.35950 1.14601 -1.53434 0.83389 -0.79334 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.22932 0.75891 0.89525 -1.88587 0.77873 39 3PZ -0.27042 0.16896 -0.78347 -0.19603 -0.02061 40 4XX -0.41288 -0.20456 0.15881 -0.74339 -0.28671 41 4YY 0.71603 0.26241 0.21795 -1.05388 -0.45526 42 4ZZ -0.71196 -0.24256 0.07595 -0.79428 -0.19027 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 -0.21929 0.81887 0.14208 -0.09653 -0.06888 46 4 O 1S 0.00859 0.00000 -0.31132 0.00000 0.03749 47 2S 0.17123 0.00000 -0.15451 0.00000 0.03313 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.08860 0.00000 -0.02918 0.00000 50 2PZ -0.03990 0.00000 0.10060 0.00000 -0.05008 51 3S -0.46260 0.00000 3.10866 0.00000 -0.59360 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 1.26069 0.00000 -0.70095 0.00000 54 3PZ 0.46905 0.00000 -0.13830 0.00000 0.14685 55 4XX 0.11106 0.00000 -1.09136 0.00000 0.10367 56 4YY 0.43079 0.00000 -0.90028 0.00000 0.25984 57 4ZZ -0.56074 0.00000 -1.16102 0.00000 0.11192 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 -0.89515 0.00000 0.38191 0.00000 61 5 C 1S -0.04917 0.03693 0.01024 0.18208 -0.08745 62 2S 0.69605 -0.17419 -0.33556 -1.49681 0.55288 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.48606 0.17454 -0.02615 0.02798 -0.08756 65 2PZ 0.16446 -0.26305 0.04714 0.08463 -0.14525 66 3S 1.35950 -1.14601 -1.53434 -0.83389 -0.79334 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.22932 0.75891 -0.89525 -1.88587 -0.77873 69 3PZ -0.27042 -0.16896 -0.78347 0.19603 -0.02061 70 4XX -0.41288 0.20456 0.15881 0.74339 -0.28671 71 4YY 0.71603 -0.26241 0.21795 1.05388 -0.45526 72 4ZZ -0.71196 0.24256 0.07595 0.79428 -0.19027 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 0.21929 0.81887 -0.14208 -0.09653 0.06888 76 6 O 1S 0.02741 -0.01495 -0.30392 -0.26402 -0.14813 77 2S 0.19784 0.00628 -0.25291 -0.30126 -0.15732 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.24900 0.01219 0.15495 0.22013 0.02151 80 2PZ 0.04328 -0.01490 0.01434 0.06475 -0.00649 81 3S -1.20282 0.01105 3.72346 3.55964 2.05144 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.72715 -0.00483 -0.92910 -0.66155 -0.57449 84 3PZ 0.26486 -0.16374 -0.00794 -0.25378 -0.12128 85 4XX 0.25666 -0.07094 -1.04628 -0.87230 -0.51539 86 4YY -0.64196 -0.17852 -0.80542 -0.90829 -0.31190 87 4ZZ 0.26002 0.10491 -1.09656 -0.90126 -0.53001 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 -0.35957 0.37667 -0.03918 0.00781 0.06640 91 7 O 1S 0.02741 0.01495 -0.30392 0.26402 -0.14813 92 2S 0.19784 -0.00628 -0.25291 0.30126 -0.15732 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.24900 0.01219 -0.15495 0.22013 -0.02151 95 2PZ 0.04328 0.01490 0.01434 -0.06475 -0.00649 96 3S -1.20282 -0.01105 3.72346 -3.55964 2.05144 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.72715 -0.00483 0.92910 -0.66155 0.57449 99 3PZ 0.26486 0.16374 -0.00794 0.25378 -0.12128 100 4XX 0.25666 0.07094 -1.04628 0.87230 -0.51539 101 4YY -0.64196 0.17852 -0.80542 0.90829 -0.31190 102 4ZZ 0.26002 -0.10491 -1.09656 0.90126 -0.53001 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.35957 0.37667 0.03918 0.00781 -0.06640 106 8 H 1S 0.10157 -0.16853 -0.01840 0.06995 0.12132 107 2S -0.05463 -0.14281 -0.06761 0.05650 -0.33304 108 9 H 1S 0.10157 0.16853 -0.01840 -0.06995 0.12132 109 2S -0.05463 0.14281 -0.06761 -0.05650 -0.33304 106 107 108 109 (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 4.33545 4.35816 4.40877 4.63949 1 1 C 1S -0.30602 0.07206 -0.11476 0.09929 2 2S 1.68250 -0.43771 0.58925 -0.71670 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.18900 0.08410 0.02159 0.00395 5 2PZ -0.10820 0.16797 -0.03824 0.10202 6 3S 1.80072 -0.47910 0.45899 -2.28522 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.15337 -0.33734 -0.88437 0.72394 9 3PZ 0.36635 0.17416 0.86519 -0.66852 10 4XX -1.13085 0.27694 -0.41671 0.35495 11 4YY -1.37298 0.23058 -0.42160 0.55778 12 4ZZ -1.20805 0.51484 -0.44322 0.62471 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.02108 0.06633 -0.07081 0.07200 16 2 C 1S 0.30602 0.07206 -0.11476 -0.09929 17 2S -1.68250 -0.43771 0.58925 0.71670 18 2PX 0.00000 0.00000 0.00000 0.00000 19 2PY 0.18900 -0.08410 -0.02159 0.00395 20 2PZ 0.10820 0.16797 -0.03824 -0.10202 21 3S -1.80072 -0.47910 0.45899 2.28522 22 3PX 0.00000 0.00000 0.00000 0.00000 23 3PY 0.15337 0.33734 0.88437 0.72394 24 3PZ -0.36635 0.17416 0.86519 0.66852 25 4XX 1.13085 0.27694 -0.41671 -0.35495 26 4YY 1.37298 0.23058 -0.42160 -0.55778 27 4ZZ 1.20805 0.51484 -0.44322 -0.62471 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.02108 -0.06633 0.07081 0.07200 31 3 C 1S 0.03342 -0.30197 0.07158 0.32506 32 2S 0.24923 1.88919 -0.31896 -1.06952 33 2PX 0.00000 0.00000 0.00000 0.00000 34 2PY -0.02544 0.03766 -0.13917 -0.03833 35 2PZ 0.10561 -0.04582 -0.05538 0.03479 36 3S 1.43840 -0.11697 -0.72539 -0.22173 37 3PX 0.00000 0.00000 0.00000 0.00000 38 3PY -2.04869 -0.89275 -3.25494 -3.38460 39 3PZ -0.13694 -0.47103 -0.39228 1.10665 40 4XX 0.05082 -1.02640 0.24516 0.98955 41 4YY -0.03729 -1.70063 0.27803 1.33686 42 4ZZ -0.16254 -1.31462 0.34783 1.18847 43 4XY 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.05268 0.07469 0.07356 -0.04251 46 4 O 1S 0.00000 -0.19912 -0.52144 0.00000 47 2S 0.00000 -0.68176 -0.93408 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00247 0.00000 0.00000 -0.02821 50 2PZ 0.00000 0.03956 0.26547 0.00000 51 3S 0.00000 3.56177 8.16975 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 53 3PY -0.16083 0.00000 0.00000 0.47080 54 3PZ 0.00000 -1.07508 -1.71096 0.00000 55 4XX 0.00000 -0.88560 -1.78237 0.00000 56 4YY 0.00000 -0.25549 -1.71040 0.00000 57 4ZZ 0.00000 -0.30677 -1.58116 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.05182 0.00000 0.00000 -0.28824 61 5 C 1S -0.03342 -0.30197 0.07158 -0.32506 62 2S -0.24923 1.88919 -0.31896 1.06952 63 2PX 0.00000 0.00000 0.00000 0.00000 64 2PY -0.02544 -0.03766 0.13917 -0.03833 65 2PZ -0.10561 -0.04582 -0.05538 -0.03479 66 3S -1.43840 -0.11697 -0.72539 0.22173 67 3PX 0.00000 0.00000 0.00000 0.00000 68 3PY -2.04869 0.89275 3.25494 -3.38460 69 3PZ 0.13694 -0.47103 -0.39228 -1.10665 70 4XX -0.05082 -1.02640 0.24516 -0.98955 71 4YY 0.03729 -1.70063 0.27803 -1.33686 72 4ZZ 0.16254 -1.31462 0.34783 -1.18847 73 4XY 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.05268 -0.07469 -0.07356 -0.04251 76 6 O 1S -0.23480 0.03861 0.24499 -0.29477 77 2S -0.40586 0.03913 0.49400 -0.69421 78 2PX 0.00000 0.00000 0.00000 0.00000 79 2PY 0.11172 -0.20220 -0.10826 0.00991 80 2PZ 0.02785 -0.06724 -0.04986 -0.01429 81 3S 3.78847 -0.49184 -4.16145 5.37878 82 3PX 0.00000 0.00000 0.00000 0.00000 83 3PY -0.91791 -0.27360 0.96719 -1.60972 84 3PZ -0.27712 0.10937 0.50973 -0.25067 85 4XX -0.76750 0.04225 0.85908 -1.05271 86 4YY -0.64152 0.53377 0.65768 -0.45580 87 4ZZ -0.82103 0.08878 0.77283 -1.01905 88 4XY 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.07055 0.06270 -0.16887 0.13008 91 7 O 1S 0.23480 0.03861 0.24499 0.29477 92 2S 0.40586 0.03913 0.49400 0.69421 93 2PX 0.00000 0.00000 0.00000 0.00000 94 2PY 0.11172 0.20220 0.10826 0.00991 95 2PZ -0.02785 -0.06724 -0.04986 0.01429 96 3S -3.78847 -0.49184 -4.16145 -5.37878 97 3PX 0.00000 0.00000 0.00000 0.00000 98 3PY -0.91791 0.27360 -0.96719 -1.60972 99 3PZ 0.27712 0.10937 0.50973 0.25067 100 4XX 0.76750 0.04225 0.85908 1.05271 101 4YY 0.64152 0.53377 0.65768 0.45580 102 4ZZ 0.82103 0.08878 0.77283 1.01905 103 4XY 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.07055 -0.06270 0.16887 0.13008 106 8 H 1S -0.10392 0.01738 0.17915 0.08267 107 2S 0.25511 0.23134 0.40075 0.05341 108 9 H 1S 0.10392 0.01738 0.17915 -0.08267 109 2S -0.25511 0.23134 0.40075 -0.05341 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05382 2 2S -0.06661 0.33633 3 2PX 0.00000 0.00000 0.31041 4 2PY -0.00446 0.00588 -0.00000 0.43596 5 2PZ 0.00191 0.00063 -0.00000 -0.00844 0.42625 6 3S -0.19295 0.31830 0.00000 0.06359 0.02421 7 3PX 0.00000 0.00000 0.21480 -0.00000 -0.00000 8 3PY 0.00394 -0.00034 -0.00000 0.14080 -0.01162 9 3PZ -0.00426 -0.00640 -0.00000 0.01584 0.14687 10 4XX -0.01148 -0.01574 -0.00000 -0.00060 -0.00017 11 4YY -0.01689 -0.00443 0.00000 -0.01508 -0.00738 12 4ZZ -0.02095 0.00466 0.00000 0.01835 0.00192 13 4XY 0.00000 0.00000 -0.01088 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00683 -0.00000 0.00000 15 4YZ 0.00296 -0.00582 -0.00000 -0.00243 0.01567 16 2 C 1S 0.01408 -0.02802 0.00000 0.07347 0.00169 17 2S -0.02802 0.04830 0.00000 -0.15172 -0.00856 18 2PX 0.00000 0.00000 0.28699 -0.00000 -0.00000 19 2PY -0.07347 0.15172 -0.00000 -0.34194 -0.02826 20 2PZ 0.00169 -0.00856 -0.00000 0.02826 0.01960 21 3S 0.01734 -0.00999 0.00000 -0.10996 0.01792 22 3PX -0.00000 0.00000 0.19985 -0.00000 -0.00000 23 3PY -0.00352 0.01835 -0.00000 -0.12014 -0.03663 24 3PZ 0.00310 -0.00006 -0.00000 0.03389 0.03352 25 4XX 0.00147 -0.00339 0.00000 0.00593 -0.00060 26 4YY -0.00680 0.01247 -0.00000 -0.00737 0.00149 27 4ZZ 0.00288 -0.00717 0.00000 0.01156 0.00016 28 4XY 0.00000 0.00000 0.01271 -0.00000 -0.00000 29 4XZ -0.00000 0.00000 0.00444 -0.00000 0.00000 30 4YZ -0.00028 0.00051 -0.00000 -0.00302 0.01267 31 3 C 1S -0.00455 0.01052 -0.00000 -0.01368 0.00875 32 2S 0.01221 -0.02782 0.00000 0.03799 -0.02397 33 2PX 0.00000 -0.00000 0.02835 0.00000 -0.00000 34 2PY 0.00983 -0.02842 -0.00000 0.01755 -0.02149 35 2PZ -0.00933 0.02792 0.00000 -0.04934 0.00795 36 3S 0.00693 -0.02363 0.00000 0.04586 -0.06782 37 3PX 0.00000 -0.00000 -0.00312 0.00000 -0.00000 38 3PY 0.00123 -0.00073 0.00000 -0.02023 -0.00775 39 3PZ -0.00222 0.01083 -0.00000 0.00052 0.04255 40 4XX 0.00007 -0.00011 0.00000 0.00163 0.00030 41 4YY -0.00112 0.00268 0.00000 -0.01122 -0.00097 42 4ZZ -0.00014 0.00014 0.00000 0.00412 0.00333 43 4XY -0.00000 0.00000 0.00961 -0.00000 -0.00000 44 4XZ 0.00000 0.00000 -0.01525 0.00000 0.00000 45 4YZ 0.00130 -0.00303 0.00000 0.00876 -0.00171 46 4 O 1S -0.00272 0.00594 -0.00000 -0.00057 0.01106 47 2S 0.00811 -0.01548 0.00000 0.00174 -0.03163 48 2PX 0.00000 -0.00000 -0.08933 0.00000 -0.00000 49 2PY 0.01399 -0.02825 0.00000 -0.02180 -0.05484 50 2PZ -0.03017 0.06761 -0.00000 0.00237 0.09140 51 3S 0.00753 -0.02070 0.00000 0.00180 -0.05366 52 3PX 0.00000 -0.00000 -0.06936 0.00000 -0.00000 53 3PY 0.01061 -0.02126 0.00000 -0.01293 -0.04177 54 3PZ -0.02053 0.04734 -0.00000 -0.00000 0.06848 55 4XX 0.00035 0.00000 0.00000 0.00096 -0.00090 56 4YY 0.00055 -0.00024 0.00000 0.00020 -0.00181 57 4ZZ 0.00060 -0.00095 -0.00000 0.00074 0.00245 58 4XY -0.00000 0.00000 0.00171 -0.00000 0.00000 59 4XZ -0.00000 0.00000 -0.00137 0.00000 0.00000 60 4YZ 0.00087 -0.00193 0.00000 0.00003 -0.00465 61 5 C 1S 0.01732 -0.03640 0.00000 -0.03281 -0.07587 62 2S -0.03680 0.07107 -0.00000 0.07715 0.16732 63 2PX -0.00000 0.00000 0.11418 0.00000 0.00000 64 2PY 0.02421 -0.04758 0.00000 -0.02294 -0.10460 65 2PZ 0.07252 -0.14587 0.00000 -0.12686 -0.27110 66 3S 0.00218 0.02453 -0.00000 0.05561 0.11651 67 3PX 0.00000 0.00000 0.04329 -0.00000 0.00000 68 3PY 0.00255 -0.00954 -0.00000 0.01626 -0.03322 69 3PZ -0.00607 0.00177 0.00000 -0.00208 -0.03197 70 4XX 0.00116 -0.00290 0.00000 0.00011 -0.00364 71 4YY 0.00507 -0.01150 0.00000 -0.01670 -0.01744 72 4ZZ -0.00764 0.01338 0.00000 0.00981 0.00710 73 4XY 0.00000 -0.00000 -0.00497 0.00000 0.00000 74 4XZ 0.00000 -0.00000 -0.01522 0.00000 0.00000 75 4YZ -0.00602 0.01172 0.00000 -0.00512 0.01881 76 6 O 1S -0.00293 0.00670 -0.00000 0.01074 0.00621 77 2S 0.00818 -0.01764 0.00000 -0.02668 -0.02093 78 2PX 0.00000 -0.00000 -0.01341 0.00000 -0.00000 79 2PY -0.01252 0.02566 0.00000 0.02895 0.04544 80 2PZ -0.02909 0.05702 -0.00000 0.06368 0.07508 81 3S 0.00354 -0.01112 0.00000 -0.05328 -0.00380 82 3PX 0.00000 -0.00000 -0.02267 0.00000 -0.00000 83 3PY -0.00520 0.01176 0.00000 0.02419 0.01957 84 3PZ -0.02137 0.04304 0.00000 0.05150 0.05936 85 4XX 0.00015 -0.00034 0.00000 -0.00021 -0.00148 86 4YY 0.00061 -0.00091 0.00000 0.00125 -0.00123 87 4ZZ 0.00003 0.00047 -0.00000 0.00254 -0.00021 88 4XY -0.00000 -0.00000 -0.00215 0.00000 -0.00000 89 4XZ -0.00000 -0.00000 -0.00163 0.00000 0.00000 90 4YZ -0.00018 0.00042 0.00000 0.00125 0.00359 91 7 O 1S 0.00082 -0.00211 0.00000 0.00675 -0.00025 92 2S -0.00271 0.00628 0.00000 -0.01587 -0.00065 93 2PX -0.00000 0.00000 -0.11620 0.00000 0.00000 94 2PY -0.00365 0.01605 0.00000 -0.03036 -0.00000 95 2PZ 0.01214 -0.02090 0.00000 0.04958 0.00349 96 3S -0.00069 0.00542 0.00000 -0.04253 0.00407 97 3PX -0.00000 0.00000 -0.08690 0.00000 0.00000 98 3PY -0.00125 0.00819 0.00000 -0.02610 0.00007 99 3PZ 0.00843 -0.01623 0.00000 0.03845 -0.00351 100 4XX -0.00028 0.00004 0.00000 0.00036 -0.00050 101 4YY -0.00007 0.00017 0.00000 0.00092 -0.00075 102 4ZZ -0.00017 -0.00027 0.00000 0.00215 0.00000 103 4XY 0.00000 0.00000 -0.00451 0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.00012 -0.00000 0.00000 105 4YZ 0.00009 -0.00019 0.00000 -0.00016 -0.00019 106 8 H 1S 0.01234 -0.02650 0.00000 0.04164 0.01865 107 2S 0.01382 -0.02693 0.00000 0.06981 0.03496 108 9 H 1S -0.06572 0.12698 0.00000 0.15147 -0.21694 109 2S -0.01734 0.03570 0.00000 0.12319 -0.15863 6 7 8 9 10 6 3S 0.45534 7 3PX -0.00000 0.15034 8 3PY -0.01850 -0.00000 0.06853 9 3PZ 0.04835 -0.00000 -0.00414 0.07045 10 4XX -0.01281 -0.00000 -0.00031 0.00053 0.00088 11 4YY -0.00688 0.00000 -0.00317 -0.00292 0.00031 12 4ZZ 0.00611 0.00000 0.00504 0.00047 -0.00014 13 4XY 0.00000 -0.00777 0.00000 0.00000 -0.00000 14 4XZ -0.00000 0.00423 -0.00000 -0.00000 -0.00000 15 4YZ -0.00724 -0.00000 -0.00123 0.00366 0.00029 16 2 C 1S 0.01734 -0.00000 0.00352 0.00310 0.00147 17 2S -0.00999 0.00000 -0.01835 -0.00006 -0.00339 18 2PX 0.00000 0.19985 -0.00000 -0.00000 0.00000 19 2PY 0.10996 -0.00000 -0.12014 -0.03389 -0.00593 20 2PZ 0.01792 -0.00000 0.03663 0.03352 -0.00060 21 3S -0.14255 0.00000 0.03971 -0.00862 -0.00072 22 3PX 0.00000 0.14080 -0.00000 -0.00000 0.00000 23 3PY -0.03971 -0.00000 -0.02501 -0.03140 -0.00084 24 3PZ -0.00862 -0.00000 0.03140 0.01719 -0.00031 25 4XX -0.00072 0.00000 0.00084 -0.00031 0.00024 26 4YY 0.01246 -0.00000 -0.00389 -0.00072 -0.00047 27 4ZZ -0.00733 0.00000 0.00462 0.00107 0.00023 28 4XY 0.00000 0.00895 -0.00000 -0.00000 -0.00000 29 4XZ 0.00000 0.00271 -0.00000 0.00000 -0.00000 30 4YZ -0.00193 -0.00000 -0.00127 0.00361 -0.00005 31 3 C 1S -0.00248 0.00000 -0.00578 -0.00834 -0.00024 32 2S -0.02137 0.00000 0.02338 0.00552 0.00069 33 2PX 0.00000 0.00764 0.00000 0.00000 0.00000 34 2PY -0.06185 0.00000 0.02782 0.00747 -0.00104 35 2PZ 0.00571 0.00000 -0.03535 -0.02185 0.00059 36 3S -0.00367 0.00000 0.02082 -0.00823 0.00101 37 3PX 0.00000 -0.00851 -0.00000 -0.00000 0.00000 38 3PY 0.00399 0.00000 -0.00840 0.00102 -0.00006 39 3PZ -0.01682 0.00000 0.01700 0.00776 0.00010 40 4XX -0.00102 0.00000 0.00108 -0.00033 0.00002 41 4YY 0.00147 -0.00000 -0.00927 -0.00322 -0.00015 42 4ZZ -0.00073 0.00000 0.00584 0.00326 -0.00003 43 4XY -0.00000 0.00691 -0.00000 -0.00000 -0.00000 44 4XZ 0.00000 -0.01102 0.00000 0.00000 0.00000 45 4YZ 0.00757 0.00000 -0.00322 0.00145 0.00009 46 4 O 1S -0.00270 0.00000 0.00217 -0.00108 -0.00040 47 2S 0.00204 0.00000 -0.00794 0.00140 0.00109 48 2PX -0.00000 -0.07670 0.00000 -0.00000 -0.00000 49 2PY -0.10444 0.00000 -0.00204 -0.04647 0.00085 50 2PZ 0.17395 -0.00000 0.03453 0.06845 0.00012 51 3S 0.00227 0.00000 -0.00714 -0.00743 0.00121 52 3PX 0.00000 -0.05650 0.00000 0.00000 -0.00000 53 3PY -0.08237 0.00000 0.00810 -0.03370 0.00063 54 3PZ 0.11605 -0.00000 0.02210 0.04866 -0.00007 55 4XX 0.00239 0.00000 0.00103 0.00033 0.00009 56 4YY 0.00087 -0.00000 0.00013 -0.00060 0.00013 57 4ZZ -0.00640 0.00000 -0.00105 -0.00044 -0.00017 58 4XY -0.00000 0.00109 -0.00000 0.00000 -0.00000 59 4XZ 0.00000 0.00005 0.00000 0.00000 0.00000 60 4YZ 0.00120 0.00000 0.00123 0.00045 0.00009 61 5 C 1S 0.01228 0.00000 -0.00678 -0.00018 0.00177 62 2S 0.00621 -0.00000 0.01072 0.01755 -0.00420 63 2PX 0.00000 0.06243 0.00000 0.00000 -0.00000 64 2PY -0.07139 -0.00000 0.02339 -0.05076 0.00263 65 2PZ -0.15879 0.00000 -0.05457 -0.09379 0.00679 66 3S -0.02636 -0.00000 0.00713 0.00764 -0.00147 67 3PX -0.00000 0.02112 -0.00000 -0.00000 -0.00000 68 3PY 0.01106 -0.00000 0.00397 -0.00383 0.00075 69 3PZ 0.06487 -0.00000 -0.01105 0.01446 0.00068 70 4XX 0.00305 0.00000 0.00008 0.00139 0.00022 71 4YY -0.02306 0.00000 -0.00375 -0.00915 0.00035 72 4ZZ 0.02406 0.00000 0.00195 0.00655 -0.00045 73 4XY -0.00000 -0.00395 0.00000 -0.00000 0.00000 74 4XZ -0.00000 -0.01100 0.00000 -0.00000 0.00000 75 4YZ 0.02569 0.00000 -0.00462 0.01078 -0.00038 76 6 O 1S 0.00360 0.00000 -0.00314 -0.00440 -0.00020 77 2S -0.01257 0.00000 0.00999 0.00445 0.00061 78 2PX -0.00000 -0.03006 0.00000 -0.00000 -0.00000 79 2PY 0.06379 0.00000 0.01669 0.04901 -0.00123 80 2PZ 0.31566 0.00000 -0.05742 0.11878 -0.00038 81 3S -0.00720 -0.00000 0.00568 0.01789 -0.00006 82 3PX -0.00000 -0.02877 0.00000 -0.00000 0.00000 83 3PY 0.03260 -0.00000 0.01385 0.02470 -0.00048 84 3PZ 0.21270 -0.00000 -0.03541 0.08024 -0.00050 85 4XX 0.00172 0.00000 -0.00069 0.00029 0.00005 86 4YY -0.00253 0.00000 -0.00087 -0.00263 0.00006 87 4ZZ -0.00062 -0.00000 0.00152 -0.00053 -0.00001 88 4XY -0.00000 -0.00018 -0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00087 0.00000 0.00000 0.00000 90 4YZ -0.00930 0.00000 0.00384 -0.00261 -0.00010 91 7 O 1S -0.00333 -0.00000 0.00557 0.00371 0.00012 92 2S 0.00905 0.00000 -0.01338 -0.01086 0.00001 93 2PX 0.00000 -0.09568 0.00000 0.00000 0.00000 94 2PY 0.00233 0.00000 -0.01320 -0.01749 0.00139 95 2PZ -0.17474 -0.00000 0.10902 -0.01689 0.00146 96 3S 0.00731 0.00000 -0.02512 -0.00647 -0.00066 97 3PX 0.00000 -0.06977 0.00000 0.00000 0.00000 98 3PY -0.00461 0.00000 -0.00965 -0.01010 0.00066 99 3PZ -0.11737 0.00000 0.07475 -0.01231 0.00106 100 4XX -0.00100 0.00000 0.00060 -0.00034 -0.00001 101 4YY -0.00065 0.00000 0.00090 -0.00097 0.00014 102 4ZZ 0.00185 -0.00000 0.00019 0.00064 -0.00001 103 4XY 0.00000 -0.00408 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00010 0.00000 0.00000 0.00000 105 4YZ -0.00707 0.00000 0.00302 -0.00125 0.00004 106 8 H 1S -0.05201 0.00000 0.01500 0.00158 0.00083 107 2S -0.03816 0.00000 0.01875 0.00855 0.00093 108 9 H 1S 0.13225 0.00000 0.05159 -0.06840 -0.00583 109 2S 0.04383 0.00000 0.04160 -0.04567 -0.00195 11 12 13 14 15 11 4YY 0.00117 12 4ZZ -0.00068 0.00129 13 4XY -0.00000 0.00000 0.00058 14 4XZ 0.00000 -0.00000 -0.00009 0.00035 15 4YZ -0.00010 -0.00013 -0.00000 -0.00000 0.00134 16 2 C 1S -0.00680 0.00288 0.00000 -0.00000 0.00028 17 2S 0.01247 -0.00717 0.00000 0.00000 -0.00051 18 2PX 0.00000 0.00000 -0.01271 0.00444 0.00000 19 2PY 0.00737 -0.01156 0.00000 0.00000 -0.00302 20 2PZ 0.00149 0.00016 0.00000 0.00000 -0.01267 21 3S 0.01246 -0.00733 0.00000 0.00000 0.00193 22 3PX 0.00000 0.00000 -0.00895 0.00271 0.00000 23 3PY 0.00389 -0.00462 0.00000 0.00000 -0.00127 24 3PZ -0.00072 0.00107 0.00000 0.00000 -0.00361 25 4XX -0.00047 0.00023 0.00000 0.00000 0.00005 26 4YY -0.00013 -0.00005 0.00000 -0.00000 0.00010 27 4ZZ -0.00005 0.00039 -0.00000 -0.00000 0.00001 28 4XY 0.00000 -0.00000 -0.00043 0.00028 -0.00000 29 4XZ 0.00000 -0.00000 -0.00028 0.00011 0.00000 30 4YZ -0.00010 -0.00001 -0.00000 -0.00000 0.00087 31 3 C 1S -0.00084 -0.00017 -0.00000 0.00000 0.00225 32 2S 0.00215 0.00065 0.00000 0.00000 -0.00503 33 2PX 0.00000 0.00000 -0.00473 0.00084 0.00000 34 2PY 0.00304 0.00009 0.00000 0.00000 -0.00554 35 2PZ -0.00475 -0.00099 -0.00000 0.00000 0.00831 36 3S 0.00119 0.00047 0.00000 0.00000 -0.00563 37 3PX 0.00000 0.00000 -0.00187 0.00007 -0.00000 38 3PY 0.00045 -0.00088 0.00000 0.00000 -0.00238 39 3PZ -0.00093 -0.00029 -0.00000 0.00000 0.00246 40 4XX -0.00011 0.00005 0.00000 0.00000 0.00011 41 4YY -0.00028 0.00010 0.00000 -0.00000 0.00034 42 4ZZ 0.00038 -0.00020 -0.00000 0.00000 -0.00005 43 4XY 0.00000 -0.00000 -0.00036 0.00038 -0.00000 44 4XZ -0.00000 0.00000 0.00059 -0.00014 0.00000 45 4YZ -0.00041 0.00030 -0.00000 0.00000 0.00066 46 4 O 1S -0.00032 -0.00078 0.00000 0.00000 -0.00035 47 2S 0.00045 0.00105 -0.00000 -0.00000 0.00066 48 2PX -0.00000 0.00000 0.00137 0.00410 -0.00000 49 2PY -0.00005 0.00441 0.00000 -0.00000 -0.00507 50 2PZ 0.00324 -0.00795 -0.00000 0.00000 0.00423 51 3S 0.00198 -0.00015 -0.00000 0.00000 0.00219 52 3PX -0.00000 0.00000 0.00097 0.00225 -0.00000 53 3PY 0.00065 0.00210 0.00000 -0.00000 -0.00328 54 3PZ 0.00180 -0.00494 -0.00000 0.00000 0.00238 55 4XX 0.00003 -0.00021 -0.00000 0.00000 0.00004 56 4YY 0.00002 -0.00003 -0.00000 -0.00000 0.00015 57 4ZZ -0.00032 0.00055 0.00000 -0.00000 -0.00036 58 4XY -0.00000 0.00000 0.00013 0.00018 0.00000 59 4XZ 0.00000 -0.00000 0.00014 -0.00039 0.00000 60 4YZ 0.00035 -0.00046 -0.00000 0.00000 -0.00020 61 5 C 1S 0.00263 -0.00601 0.00000 0.00000 -0.00388 62 2S -0.00696 0.01143 -0.00000 -0.00000 0.00864 63 2PX -0.00000 0.00000 0.00199 0.00960 -0.00000 64 2PY 0.00867 -0.00643 -0.00000 -0.00000 0.00420 65 2PZ 0.00913 -0.00555 0.00000 -0.00000 -0.00864 66 3S -0.00531 0.00668 0.00000 -0.00000 0.00759 67 3PX -0.00000 -0.00000 0.00177 0.00481 0.00000 68 3PY 0.00052 -0.00081 -0.00000 0.00000 -0.00126 69 3PZ 0.00053 -0.00127 0.00000 -0.00000 -0.00377 70 4XX 0.00009 -0.00048 -0.00000 0.00000 -0.00031 71 4YY 0.00099 -0.00052 -0.00000 0.00000 -0.00030 72 4ZZ -0.00066 0.00034 0.00000 0.00000 -0.00044 73 4XY -0.00000 0.00000 0.00072 0.00009 -0.00000 74 4XZ 0.00000 0.00000 0.00059 -0.00014 0.00000 75 4YZ -0.00018 -0.00033 -0.00000 0.00000 0.00048 76 6 O 1S -0.00097 -0.00033 0.00000 0.00000 -0.00052 77 2S 0.00226 0.00021 -0.00000 -0.00000 0.00092 78 2PX -0.00000 -0.00000 0.01016 0.00792 -0.00000 79 2PY -0.00522 0.00102 0.00000 -0.00000 -0.00614 80 2PZ -0.00813 0.00331 0.00000 -0.00000 -0.00554 81 3S 0.00182 -0.00020 0.00000 0.00000 -0.00091 82 3PX 0.00000 -0.00000 0.00712 0.00460 -0.00000 83 3PY -0.00280 0.00068 0.00000 -0.00000 -0.00317 84 3PZ -0.00582 0.00275 0.00000 -0.00000 -0.00292 85 4XX -0.00002 -0.00010 0.00000 0.00000 -0.00015 86 4YY 0.00014 0.00017 -0.00000 0.00000 0.00046 87 4ZZ -0.00005 -0.00004 0.00000 0.00000 -0.00000 88 4XY 0.00000 0.00000 -0.00050 -0.00058 0.00000 89 4XZ 0.00000 0.00000 -0.00007 -0.00014 0.00000 90 4YZ 0.00015 0.00002 0.00000 0.00000 0.00054 91 7 O 1S 0.00002 0.00014 -0.00000 -0.00000 -0.00003 92 2S -0.00003 -0.00035 -0.00000 0.00000 0.00049 93 2PX -0.00000 0.00000 0.00211 -0.00257 0.00000 94 2PY -0.00218 -0.00020 -0.00000 0.00000 0.00266 95 2PZ 0.00004 0.00081 0.00000 0.00000 -0.00426 96 3S 0.00070 -0.00117 0.00000 0.00000 -0.00139 97 3PX -0.00000 0.00000 0.00209 -0.00196 0.00000 98 3PY -0.00103 -0.00029 -0.00000 0.00000 0.00096 99 3PZ 0.00015 0.00076 0.00000 0.00000 -0.00325 100 4XX 0.00002 0.00001 -0.00000 0.00000 0.00006 101 4YY -0.00011 0.00001 0.00000 0.00000 0.00017 102 4ZZ 0.00003 0.00005 -0.00000 -0.00000 0.00010 103 4XY 0.00000 0.00000 -0.00002 -0.00010 0.00000 104 4XZ -0.00000 -0.00000 0.00005 0.00001 -0.00000 105 4YZ -0.00005 -0.00000 -0.00000 0.00000 -0.00002 106 8 H 1S 0.00104 0.00135 -0.00000 0.00000 0.00773 107 2S -0.00221 0.00310 -0.00000 -0.00000 0.00606 108 9 H 1S -0.00277 0.00760 0.00000 0.00000 -0.01208 109 2S -0.00203 0.00556 0.00000 0.00000 -0.00915 16 17 18 19 20 16 2 C 1S 2.05382 17 2S -0.06661 0.33633 18 2PX 0.00000 0.00000 0.31041 19 2PY 0.00446 -0.00588 -0.00000 0.43596 20 2PZ 0.00191 0.00063 -0.00000 0.00844 0.42625 21 3S -0.19295 0.31830 0.00000 -0.06359 0.02421 22 3PX 0.00000 0.00000 0.21480 -0.00000 -0.00000 23 3PY -0.00394 0.00034 -0.00000 0.14080 0.01162 24 3PZ -0.00426 -0.00640 -0.00000 -0.01584 0.14687 25 4XX -0.01148 -0.01574 -0.00000 0.00060 -0.00017 26 4YY -0.01689 -0.00443 -0.00000 0.01508 -0.00738 27 4ZZ -0.02095 0.00466 0.00000 -0.01835 0.00192 28 4XY 0.00000 0.00000 0.01088 -0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00683 0.00000 0.00000 30 4YZ -0.00296 0.00582 -0.00000 -0.00243 -0.01567 31 3 C 1S 0.01732 -0.03640 0.00000 0.03281 -0.07587 32 2S -0.03680 0.07107 -0.00000 -0.07715 0.16732 33 2PX -0.00000 0.00000 0.11418 -0.00000 0.00000 34 2PY -0.02421 0.04758 -0.00000 -0.02294 0.10460 35 2PZ 0.07252 -0.14587 0.00000 0.12686 -0.27110 36 3S 0.00218 0.02453 -0.00000 -0.05561 0.11651 37 3PX 0.00000 0.00000 0.04329 -0.00000 0.00000 38 3PY -0.00255 0.00954 -0.00000 0.01626 0.03322 39 3PZ -0.00607 0.00177 0.00000 0.00208 -0.03197 40 4XX 0.00116 -0.00290 0.00000 -0.00011 -0.00364 41 4YY 0.00507 -0.01150 0.00000 0.01670 -0.01744 42 4ZZ -0.00764 0.01338 0.00000 -0.00981 0.00710 43 4XY -0.00000 0.00000 0.00497 0.00000 0.00000 44 4XZ 0.00000 -0.00000 -0.01522 0.00000 0.00000 45 4YZ 0.00602 -0.01172 0.00000 -0.00512 -0.01881 46 4 O 1S -0.00272 0.00594 -0.00000 0.00057 0.01106 47 2S 0.00811 -0.01548 0.00000 -0.00174 -0.03163 48 2PX 0.00000 -0.00000 -0.08933 0.00000 -0.00000 49 2PY -0.01399 0.02825 0.00000 -0.02180 0.05484 50 2PZ -0.03017 0.06761 -0.00000 -0.00237 0.09140 51 3S 0.00753 -0.02070 0.00000 -0.00180 -0.05366 52 3PX 0.00000 -0.00000 -0.06936 0.00000 -0.00000 53 3PY -0.01061 0.02126 0.00000 -0.01293 0.04177 54 3PZ -0.02053 0.04734 -0.00000 0.00000 0.06848 55 4XX 0.00035 0.00000 0.00000 -0.00096 -0.00090 56 4YY 0.00055 -0.00024 0.00000 -0.00020 -0.00181 57 4ZZ 0.00060 -0.00095 -0.00000 -0.00074 0.00245 58 4XY 0.00000 -0.00000 -0.00171 0.00000 -0.00000 59 4XZ -0.00000 0.00000 -0.00137 0.00000 0.00000 60 4YZ -0.00087 0.00193 -0.00000 0.00003 0.00465 61 5 C 1S -0.00455 0.01052 -0.00000 0.01368 0.00875 62 2S 0.01221 -0.02782 0.00000 -0.03799 -0.02397 63 2PX 0.00000 -0.00000 0.02835 -0.00000 -0.00000 64 2PY -0.00983 0.02842 -0.00000 0.01755 0.02149 65 2PZ -0.00933 0.02792 0.00000 0.04934 0.00795 66 3S 0.00693 -0.02363 0.00000 -0.04586 -0.06782 67 3PX 0.00000 -0.00000 -0.00312 0.00000 -0.00000 68 3PY -0.00123 0.00073 0.00000 -0.02023 0.00775 69 3PZ -0.00222 0.01083 -0.00000 -0.00052 0.04255 70 4XX 0.00007 -0.00011 0.00000 -0.00163 0.00030 71 4YY -0.00112 0.00268 0.00000 0.01122 -0.00097 72 4ZZ -0.00014 0.00014 0.00000 -0.00412 0.00333 73 4XY 0.00000 0.00000 -0.00961 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.01525 0.00000 0.00000 75 4YZ -0.00130 0.00303 0.00000 0.00876 0.00171 76 6 O 1S 0.00082 -0.00211 0.00000 -0.00675 -0.00025 77 2S -0.00271 0.00628 0.00000 0.01587 -0.00065 78 2PX -0.00000 0.00000 -0.11620 0.00000 0.00000 79 2PY 0.00365 -0.01605 0.00000 -0.03036 0.00000 80 2PZ 0.01214 -0.02090 0.00000 -0.04958 0.00349 81 3S -0.00069 0.00542 0.00000 0.04253 0.00407 82 3PX -0.00000 0.00000 -0.08690 0.00000 0.00000 83 3PY 0.00125 -0.00819 0.00000 -0.02610 -0.00007 84 3PZ 0.00843 -0.01623 0.00000 -0.03845 -0.00351 85 4XX -0.00028 0.00004 0.00000 -0.00036 -0.00050 86 4YY -0.00007 0.00017 -0.00000 -0.00092 -0.00075 87 4ZZ -0.00017 -0.00027 0.00000 -0.00215 0.00000 88 4XY 0.00000 -0.00000 0.00451 -0.00000 -0.00000 89 4XZ 0.00000 0.00000 -0.00012 0.00000 0.00000 90 4YZ -0.00009 0.00019 -0.00000 -0.00016 0.00019 91 7 O 1S -0.00293 0.00670 -0.00000 -0.01074 0.00621 92 2S 0.00818 -0.01764 0.00000 0.02668 -0.02093 93 2PX 0.00000 -0.00000 -0.01341 0.00000 -0.00000 94 2PY 0.01252 -0.02566 0.00000 0.02895 -0.04544 95 2PZ -0.02909 0.05702 -0.00000 -0.06368 0.07508 96 3S 0.00354 -0.01112 0.00000 0.05328 -0.00380 97 3PX 0.00000 -0.00000 -0.02267 0.00000 -0.00000 98 3PY 0.00520 -0.01176 0.00000 0.02419 -0.01957 99 3PZ -0.02137 0.04304 0.00000 -0.05150 0.05936 100 4XX 0.00015 -0.00034 0.00000 0.00021 -0.00148 101 4YY 0.00061 -0.00091 -0.00000 -0.00125 -0.00123 102 4ZZ 0.00003 0.00047 -0.00000 -0.00254 -0.00021 103 4XY -0.00000 0.00000 0.00215 -0.00000 0.00000 104 4XZ -0.00000 -0.00000 -0.00163 0.00000 0.00000 105 4YZ 0.00018 -0.00042 0.00000 0.00125 -0.00359 106 8 H 1S -0.06572 0.12698 0.00000 -0.15147 -0.21694 107 2S -0.01734 0.03570 0.00000 -0.12319 -0.15863 108 9 H 1S 0.01234 -0.02650 0.00000 -0.04164 0.01865 109 2S 0.01382 -0.02693 0.00000 -0.06981 0.03496 21 22 23 24 25 21 3S 0.45534 22 3PX -0.00000 0.15034 23 3PY 0.01850 -0.00000 0.06853 24 3PZ 0.04835 -0.00000 0.00414 0.07045 25 4XX -0.01281 -0.00000 0.00031 0.00053 0.00088 26 4YY -0.00688 -0.00000 0.00317 -0.00292 0.00031 27 4ZZ 0.00611 0.00000 -0.00504 0.00047 -0.00014 28 4XY 0.00000 0.00777 -0.00000 0.00000 -0.00000 29 4XZ -0.00000 0.00423 0.00000 -0.00000 -0.00000 30 4YZ 0.00724 -0.00000 -0.00123 -0.00366 -0.00029 31 3 C 1S 0.01228 0.00000 0.00678 -0.00018 0.00177 32 2S 0.00621 -0.00000 -0.01072 0.01755 -0.00420 33 2PX 0.00000 0.06243 -0.00000 0.00000 -0.00000 34 2PY 0.07139 -0.00000 0.02339 0.05076 -0.00263 35 2PZ -0.15879 0.00000 0.05457 -0.09379 0.00679 36 3S -0.02636 -0.00000 -0.00713 0.00764 -0.00147 37 3PX -0.00000 0.02112 -0.00000 -0.00000 -0.00000 38 3PY -0.01106 -0.00000 0.00397 0.00383 -0.00075 39 3PZ 0.06487 -0.00000 0.01105 0.01446 0.00068 40 4XX 0.00305 0.00000 -0.00008 0.00139 0.00022 41 4YY -0.02306 0.00000 0.00375 -0.00915 0.00035 42 4ZZ 0.02406 0.00000 -0.00195 0.00655 -0.00045 43 4XY 0.00000 0.00395 0.00000 0.00000 -0.00000 44 4XZ -0.00000 -0.01100 0.00000 -0.00000 0.00000 45 4YZ -0.02569 0.00000 -0.00462 -0.01078 0.00038 46 4 O 1S -0.00270 0.00000 -0.00217 -0.00108 -0.00040 47 2S 0.00204 0.00000 0.00794 0.00140 0.00109 48 2PX -0.00000 -0.07670 0.00000 -0.00000 -0.00000 49 2PY 0.10444 0.00000 -0.00204 0.04647 -0.00085 50 2PZ 0.17395 -0.00000 -0.03453 0.06845 0.00012 51 3S 0.00227 0.00000 0.00714 -0.00743 0.00121 52 3PX 0.00000 -0.05650 0.00000 0.00000 -0.00000 53 3PY 0.08237 0.00000 0.00810 0.03370 -0.00063 54 3PZ 0.11605 -0.00000 -0.02210 0.04866 -0.00007 55 4XX 0.00239 0.00000 -0.00103 0.00033 0.00009 56 4YY 0.00087 0.00000 -0.00013 -0.00060 0.00013 57 4ZZ -0.00640 0.00000 0.00105 -0.00044 -0.00017 58 4XY -0.00000 -0.00109 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00005 0.00000 0.00000 0.00000 60 4YZ -0.00120 0.00000 0.00123 -0.00045 -0.00009 61 5 C 1S -0.00248 0.00000 0.00578 -0.00834 -0.00024 62 2S -0.02137 0.00000 -0.02338 0.00552 0.00069 63 2PX 0.00000 0.00764 -0.00000 0.00000 0.00000 64 2PY 0.06185 0.00000 0.02782 -0.00747 0.00104 65 2PZ 0.00571 0.00000 0.03535 -0.02185 0.00059 66 3S -0.00367 0.00000 -0.02082 -0.00823 0.00101 67 3PX 0.00000 -0.00851 0.00000 -0.00000 0.00000 68 3PY -0.00399 0.00000 -0.00840 -0.00102 0.00006 69 3PZ -0.01682 0.00000 -0.01700 0.00776 0.00010 70 4XX -0.00102 0.00000 -0.00108 -0.00033 0.00002 71 4YY 0.00147 0.00000 0.00927 -0.00322 -0.00015 72 4ZZ -0.00073 0.00000 -0.00584 0.00326 -0.00003 73 4XY 0.00000 -0.00691 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.01102 0.00000 0.00000 0.00000 75 4YZ -0.00757 0.00000 -0.00322 -0.00145 -0.00009 76 6 O 1S -0.00333 -0.00000 -0.00557 0.00371 0.00012 77 2S 0.00905 0.00000 0.01338 -0.01086 0.00001 78 2PX 0.00000 -0.09568 0.00000 0.00000 0.00000 79 2PY -0.00233 0.00000 -0.01320 0.01749 -0.00139 80 2PZ -0.17474 -0.00000 -0.10902 -0.01689 0.00146 81 3S 0.00731 0.00000 0.02512 -0.00647 -0.00066 82 3PX 0.00000 -0.06977 0.00000 0.00000 0.00000 83 3PY 0.00461 0.00000 -0.00965 0.01010 -0.00066 84 3PZ -0.11737 0.00000 -0.07475 -0.01231 0.00106 85 4XX -0.00100 0.00000 -0.00060 -0.00034 -0.00001 86 4YY -0.00065 0.00000 -0.00090 -0.00097 0.00014 87 4ZZ 0.00185 -0.00000 -0.00019 0.00064 -0.00001 88 4XY -0.00000 0.00408 -0.00000 -0.00000 -0.00000 89 4XZ 0.00000 0.00010 0.00000 0.00000 0.00000 90 4YZ 0.00707 -0.00000 0.00302 0.00125 -0.00004 91 7 O 1S 0.00360 0.00000 0.00314 -0.00440 -0.00020 92 2S -0.01257 0.00000 -0.00999 0.00445 0.00061 93 2PX -0.00000 -0.03006 0.00000 -0.00000 -0.00000 94 2PY -0.06379 0.00000 0.01669 -0.04901 0.00123 95 2PZ 0.31566 0.00000 0.05742 0.11878 -0.00038 96 3S -0.00720 -0.00000 -0.00568 0.01789 -0.00006 97 3PX -0.00000 -0.02877 0.00000 -0.00000 -0.00000 98 3PY -0.03260 0.00000 0.01385 -0.02470 0.00048 99 3PZ 0.21270 -0.00000 0.03541 0.08024 -0.00050 100 4XX 0.00172 0.00000 0.00069 0.00029 0.00005 101 4YY -0.00253 0.00000 0.00087 -0.00263 0.00006 102 4ZZ -0.00062 -0.00000 -0.00152 -0.00053 -0.00001 103 4XY -0.00000 0.00018 -0.00000 -0.00000 0.00000 104 4XZ 0.00000 -0.00087 0.00000 0.00000 0.00000 105 4YZ 0.00930 0.00000 0.00384 0.00261 0.00010 106 8 H 1S 0.13225 0.00000 -0.05159 -0.06840 -0.00583 107 2S 0.04383 0.00000 -0.04160 -0.04567 -0.00195 108 9 H 1S -0.05201 0.00000 -0.01500 0.00158 0.00083 109 2S -0.03816 0.00000 -0.01875 0.00855 0.00093 26 27 28 29 30 26 4YY 0.00117 27 4ZZ -0.00068 0.00129 28 4XY -0.00000 0.00000 0.00058 29 4XZ 0.00000 -0.00000 0.00009 0.00035 30 4YZ 0.00010 0.00013 -0.00000 -0.00000 0.00134 31 3 C 1S 0.00263 -0.00601 -0.00000 0.00000 0.00388 32 2S -0.00696 0.01143 0.00000 -0.00000 -0.00864 33 2PX -0.00000 0.00000 -0.00199 0.00960 -0.00000 34 2PY -0.00867 0.00643 0.00000 -0.00000 0.00420 35 2PZ 0.00913 -0.00555 -0.00000 -0.00000 0.00864 36 3S -0.00531 0.00668 0.00000 -0.00000 -0.00759 37 3PX 0.00000 -0.00000 -0.00177 0.00481 -0.00000 38 3PY -0.00052 0.00081 0.00000 0.00000 -0.00126 39 3PZ 0.00053 -0.00127 -0.00000 -0.00000 0.00377 40 4XX 0.00009 -0.00048 0.00000 0.00000 0.00031 41 4YY 0.00099 -0.00052 -0.00000 0.00000 0.00030 42 4ZZ -0.00066 0.00034 0.00000 0.00000 0.00044 43 4XY -0.00000 0.00000 0.00072 -0.00009 -0.00000 44 4XZ 0.00000 0.00000 -0.00059 -0.00014 0.00000 45 4YZ 0.00018 0.00033 -0.00000 -0.00000 0.00048 46 4 O 1S -0.00032 -0.00078 -0.00000 0.00000 0.00035 47 2S 0.00045 0.00105 -0.00000 -0.00000 -0.00066 48 2PX 0.00000 0.00000 -0.00137 0.00410 -0.00000 49 2PY 0.00005 -0.00441 0.00000 0.00000 -0.00507 50 2PZ 0.00324 -0.00795 0.00000 0.00000 -0.00423 51 3S 0.00198 -0.00015 0.00000 0.00000 -0.00219 52 3PX 0.00000 0.00000 -0.00097 0.00225 -0.00000 53 3PY -0.00065 -0.00210 0.00000 0.00000 -0.00328 54 3PZ 0.00180 -0.00494 0.00000 0.00000 -0.00238 55 4XX 0.00003 -0.00021 -0.00000 0.00000 -0.00004 56 4YY 0.00002 -0.00003 -0.00000 0.00000 -0.00015 57 4ZZ -0.00032 0.00055 -0.00000 -0.00000 0.00036 58 4XY 0.00000 -0.00000 0.00013 -0.00018 0.00000 59 4XZ 0.00000 -0.00000 -0.00014 -0.00039 0.00000 60 4YZ -0.00035 0.00046 0.00000 0.00000 -0.00020 61 5 C 1S -0.00084 -0.00017 0.00000 0.00000 -0.00225 62 2S 0.00215 0.00065 -0.00000 0.00000 0.00503 63 2PX -0.00000 0.00000 0.00473 0.00084 0.00000 64 2PY -0.00304 -0.00009 0.00000 0.00000 -0.00554 65 2PZ -0.00475 -0.00099 -0.00000 0.00000 -0.00831 66 3S 0.00119 0.00047 -0.00000 0.00000 0.00563 67 3PX -0.00000 0.00000 0.00187 0.00007 0.00000 68 3PY -0.00045 0.00088 0.00000 0.00000 -0.00238 69 3PZ -0.00093 -0.00029 0.00000 0.00000 -0.00246 70 4XX -0.00011 0.00005 0.00000 0.00000 -0.00011 71 4YY -0.00028 0.00010 0.00000 0.00000 -0.00034 72 4ZZ 0.00038 -0.00020 0.00000 0.00000 0.00005 73 4XY 0.00000 0.00000 -0.00036 -0.00038 0.00000 74 4XZ 0.00000 0.00000 -0.00059 -0.00014 0.00000 75 4YZ 0.00041 -0.00030 0.00000 0.00000 0.00066 76 6 O 1S 0.00002 0.00014 -0.00000 -0.00000 0.00003 77 2S -0.00003 -0.00035 0.00000 0.00000 -0.00049 78 2PX 0.00000 0.00000 -0.00211 -0.00257 -0.00000 79 2PY 0.00218 0.00020 0.00000 0.00000 0.00266 80 2PZ 0.00004 0.00081 -0.00000 0.00000 0.00426 81 3S 0.00070 -0.00117 0.00000 0.00000 0.00139 82 3PX 0.00000 0.00000 -0.00209 -0.00196 0.00000 83 3PY 0.00103 0.00029 0.00000 0.00000 0.00096 84 3PZ 0.00015 0.00076 -0.00000 0.00000 0.00325 85 4XX 0.00002 0.00001 0.00000 0.00000 -0.00006 86 4YY -0.00011 0.00001 0.00000 0.00000 -0.00017 87 4ZZ 0.00003 0.00005 0.00000 -0.00000 -0.00010 88 4XY 0.00000 -0.00000 -0.00002 0.00010 0.00000 89 4XZ 0.00000 -0.00000 -0.00005 0.00001 0.00000 90 4YZ 0.00005 0.00000 0.00000 -0.00000 -0.00002 91 7 O 1S -0.00097 -0.00033 -0.00000 0.00000 0.00052 92 2S 0.00226 0.00021 -0.00000 -0.00000 -0.00092 93 2PX 0.00000 -0.00000 -0.01016 0.00792 -0.00000 94 2PY 0.00522 -0.00102 0.00000 -0.00000 -0.00614 95 2PZ -0.00813 0.00331 0.00000 -0.00000 0.00554 96 3S 0.00182 -0.00020 0.00000 0.00000 0.00091 97 3PX 0.00000 -0.00000 -0.00712 0.00460 -0.00000 98 3PY 0.00280 -0.00068 0.00000 -0.00000 -0.00317 99 3PZ -0.00582 0.00275 0.00000 -0.00000 0.00292 100 4XX -0.00002 -0.00010 0.00000 0.00000 0.00015 101 4YY 0.00014 0.00017 0.00000 -0.00000 -0.00046 102 4ZZ -0.00005 -0.00004 -0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00000 -0.00050 0.00058 -0.00000 104 4XZ 0.00000 0.00000 0.00007 -0.00014 0.00000 105 4YZ -0.00015 -0.00002 0.00000 0.00000 0.00054 106 8 H 1S -0.00277 0.00760 0.00000 0.00000 0.01208 107 2S -0.00203 0.00556 -0.00000 0.00000 0.00915 108 9 H 1S 0.00104 0.00135 0.00000 0.00000 -0.00773 109 2S -0.00221 0.00310 0.00000 -0.00000 -0.00606 31 32 33 34 35 31 3 C 1S 2.05118 32 2S -0.07492 0.37494 33 2PX -0.00000 0.00000 0.29968 34 2PY 0.00638 -0.01203 -0.00000 0.39951 35 2PZ 0.01566 -0.03313 -0.00000 -0.05170 0.40270 36 3S -0.12405 0.23426 0.00000 0.00187 -0.01961 37 3PX -0.00000 0.00000 0.15618 -0.00000 -0.00000 38 3PY -0.03545 0.05117 -0.00000 -0.00227 -0.00247 39 3PZ 0.02726 -0.03965 -0.00000 -0.00342 0.05633 40 4XX -0.00898 -0.02049 0.00000 0.00351 -0.00396 41 4YY -0.01480 -0.00389 0.00000 -0.00700 0.02011 42 4ZZ -0.01391 -0.00836 0.00000 0.01573 -0.01340 43 4XY 0.00000 0.00000 -0.00950 0.00000 -0.00000 44 4XZ 0.00000 0.00000 0.00035 -0.00000 0.00000 45 4YZ 0.00186 -0.00461 0.00000 0.01235 0.01319 46 4 O 1S 0.00593 -0.00530 0.00000 -0.02203 -0.02118 47 2S -0.00951 0.00742 -0.00000 0.04682 0.05462 48 2PX -0.00000 0.00000 0.11424 0.00000 0.00000 49 2PY 0.05701 -0.12106 0.00000 -0.18576 -0.19710 50 2PZ 0.04485 -0.09861 0.00000 -0.16785 -0.13459 51 3S 0.00689 -0.04212 0.00000 0.03187 0.01723 52 3PX -0.00000 0.00000 0.06167 0.00000 0.00000 53 3PY 0.02974 -0.05826 0.00000 -0.09319 -0.11016 54 3PZ 0.02672 -0.05375 0.00000 -0.10251 -0.08294 55 4XX 0.00316 -0.00409 0.00000 -0.00516 -0.00077 56 4YY -0.00302 0.00530 0.00000 -0.00748 0.00650 57 4ZZ -0.00384 0.00800 0.00000 0.01305 0.00271 58 4XY 0.00000 0.00000 -0.00628 0.00000 0.00000 59 4XZ 0.00000 -0.00000 -0.00938 -0.00000 0.00000 60 4YZ -0.00707 0.01332 0.00000 0.01239 0.00505 61 5 C 1S -0.00601 0.00882 0.00000 0.01374 -0.00210 62 2S 0.00882 -0.01867 0.00000 -0.03992 0.00809 63 2PX 0.00000 0.00000 -0.01490 0.00000 0.00000 64 2PY -0.01374 0.03992 0.00000 0.04398 0.00595 65 2PZ -0.00210 0.00809 0.00000 -0.00595 -0.03444 66 3S 0.02509 -0.03647 -0.00000 -0.05467 0.04074 67 3PX 0.00000 -0.00000 -0.01394 0.00000 0.00000 68 3PY -0.02354 0.02561 0.00000 -0.02350 -0.01215 69 3PZ -0.01356 0.02098 0.00000 -0.00414 -0.02635 70 4XX -0.00139 0.00168 0.00000 -0.00045 0.00075 71 4YY -0.00289 0.00616 0.00000 0.01113 0.00428 72 4ZZ 0.00120 -0.00374 0.00000 -0.00767 -0.00474 73 4XY 0.00000 -0.00000 -0.00749 0.00000 -0.00000 74 4XZ 0.00000 0.00000 0.00024 0.00000 0.00000 75 4YZ -0.00144 0.00321 0.00000 0.00509 0.00761 76 6 O 1S -0.00004 -0.00088 0.00000 -0.00424 -0.00144 77 2S -0.00373 0.00666 -0.00000 0.00462 0.00469 78 2PX 0.00000 0.00000 -0.05229 0.00000 0.00000 79 2PY 0.01051 -0.03307 0.00000 -0.03891 -0.02535 80 2PZ -0.00544 0.00783 0.00000 0.01519 0.03014 81 3S 0.01771 -0.01852 0.00000 0.03876 0.00318 82 3PX 0.00000 -0.00000 -0.03596 0.00000 0.00000 83 3PY 0.00173 -0.01399 0.00000 -0.03403 -0.01688 84 3PZ -0.00386 0.00548 -0.00000 0.01048 0.02590 85 4XX -0.00148 0.00098 0.00000 -0.00228 0.00035 86 4YY -0.00122 0.00158 -0.00000 -0.00166 0.00072 87 4ZZ -0.00133 0.00067 0.00000 -0.00318 -0.00092 88 4XY 0.00000 -0.00000 0.00286 0.00000 0.00000 89 4XZ 0.00000 -0.00000 0.00069 0.00000 0.00000 90 4YZ 0.00032 -0.00047 -0.00000 -0.00072 -0.00119 91 7 O 1S 0.00988 -0.00859 0.00000 0.03769 -0.01197 92 2S -0.01676 0.01381 0.00000 -0.08735 0.03271 93 2PX 0.00000 0.00000 0.32448 -0.00000 -0.00000 94 2PY -0.10428 0.23704 -0.00000 -0.34572 0.15021 95 2PZ 0.00363 -0.00067 -0.00000 0.13616 0.07458 96 3S -0.00559 -0.04511 0.00000 -0.00301 0.00014 97 3PX 0.00000 0.00000 0.19947 -0.00000 -0.00000 98 3PY -0.06112 0.12740 -0.00000 -0.17759 0.08010 99 3PZ -0.00497 0.01543 -0.00000 0.08192 0.03911 100 4XX 0.00401 -0.00515 0.00000 0.00468 0.00037 101 4YY -0.00928 0.02042 -0.00000 -0.01961 0.01093 102 4ZZ 0.00380 -0.00505 0.00000 0.00281 -0.00543 103 4XY -0.00000 0.00000 0.02157 -0.00000 -0.00000 104 4XZ -0.00000 0.00000 -0.00484 0.00000 0.00000 105 4YZ 0.00214 -0.00422 -0.00000 0.00943 0.01101 106 8 H 1S 0.01269 -0.02997 -0.00000 -0.01100 0.04823 107 2S 0.01617 -0.03388 -0.00000 0.00853 0.06311 108 9 H 1S -0.00945 0.02324 0.00000 0.01676 -0.02473 109 2S -0.01384 0.03058 0.00000 0.03188 -0.04134 36 37 38 39 40 36 3S 0.18597 37 3PX 0.00000 0.08245 38 3PY 0.03308 -0.00000 0.02581 39 3PZ -0.02632 -0.00000 -0.00589 0.05383 40 4XX -0.01011 0.00000 -0.00311 0.00271 0.00151 41 4YY -0.00719 0.00000 0.00226 -0.00496 -0.00061 42 4ZZ -0.00317 -0.00000 -0.00316 0.00542 0.00111 43 4XY 0.00000 -0.00538 0.00000 0.00000 -0.00000 44 4XZ 0.00000 0.00113 0.00000 -0.00000 -0.00000 45 4YZ -0.00329 0.00000 -0.00451 -0.00888 -0.00024 46 4 O 1S 0.01990 0.00000 0.02281 0.00220 0.00228 47 2S -0.05112 0.00000 -0.05799 -0.00897 -0.00469 48 2PX 0.00000 0.06874 0.00000 -0.00000 0.00000 49 2PY -0.08807 -0.00000 -0.00995 0.00733 0.00924 50 2PZ -0.06669 -0.00000 -0.05130 0.06266 0.00782 51 3S -0.10491 0.00000 -0.08767 -0.03824 -0.00358 52 3PX 0.00000 0.03889 0.00000 -0.00000 -0.00000 53 3PY -0.04321 -0.00000 -0.00515 0.01024 0.00503 54 3PZ -0.03391 -0.00000 -0.02767 0.04704 0.00480 55 4XX -0.00039 0.00000 0.00032 0.00241 0.00037 56 4YY 0.00434 0.00000 -0.00022 0.00313 -0.00026 57 4ZZ 0.00550 0.00000 0.00459 -0.00209 -0.00042 58 4XY -0.00000 -0.00340 0.00000 0.00000 -0.00000 59 4XZ 0.00000 -0.00504 0.00000 0.00000 0.00000 60 4YZ 0.00993 0.00000 0.00186 -0.00153 -0.00074 61 5 C 1S 0.02509 0.00000 0.02354 -0.01356 -0.00139 62 2S -0.03647 -0.00000 -0.02561 0.02098 0.00168 63 2PX -0.00000 -0.01394 0.00000 0.00000 0.00000 64 2PY 0.05467 0.00000 -0.02350 0.00414 0.00045 65 2PZ 0.04074 0.00000 0.01215 -0.02635 0.00075 66 3S -0.03093 -0.00000 -0.01373 0.03274 0.00268 67 3PX -0.00000 -0.00955 0.00000 0.00000 0.00000 68 3PY 0.01373 0.00000 -0.00248 -0.01098 -0.00186 69 3PZ 0.03274 0.00000 0.01098 -0.00036 -0.00028 70 4XX 0.00268 0.00000 0.00186 -0.00028 -0.00011 71 4YY 0.00291 0.00000 0.00096 -0.00469 -0.00050 72 4ZZ -0.00235 -0.00000 0.00005 0.00250 0.00021 73 4XY -0.00000 -0.00381 -0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00107 -0.00000 -0.00000 -0.00000 75 4YZ 0.00509 -0.00000 0.00284 0.00279 -0.00015 76 6 O 1S 0.00000 -0.00000 0.00137 0.00273 0.00019 77 2S 0.00244 0.00000 -0.00812 -0.00648 -0.00030 78 2PX -0.00000 -0.02756 0.00000 0.00000 0.00000 79 2PY -0.04855 0.00000 0.02128 -0.00753 -0.00075 80 2PZ 0.05273 0.00000 0.03664 0.01179 -0.00033 81 3S -0.01920 0.00000 0.00161 -0.00972 0.00044 82 3PX -0.00000 -0.01828 0.00000 -0.00000 0.00000 83 3PY -0.02353 0.00000 0.00935 -0.00269 -0.00047 84 3PZ 0.03374 0.00000 0.02176 0.00965 -0.00027 85 4XX 0.00069 0.00000 0.00063 -0.00034 -0.00011 86 4YY 0.00243 -0.00000 -0.00201 0.00090 0.00009 87 4ZZ -0.00036 -0.00000 -0.00026 -0.00003 -0.00007 88 4XY 0.00000 0.00165 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00047 0.00000 0.00000 0.00000 90 4YZ -0.00258 0.00000 -0.00224 0.00036 0.00006 91 7 O 1S 0.03115 0.00000 -0.01220 -0.00214 0.00372 92 2S -0.08196 0.00000 0.04708 0.00331 -0.00844 93 2PX 0.00000 0.17619 -0.00000 -0.00000 0.00000 94 2PY 0.17582 -0.00000 0.02550 0.01498 -0.01354 95 2PZ 0.01213 -0.00000 0.01572 0.17588 0.00585 96 3S -0.13866 0.00000 0.05977 -0.00404 -0.00644 97 3PX 0.00000 0.10903 -0.00000 -0.00000 0.00000 98 3PY 0.09542 -0.00000 0.01627 0.00773 -0.00717 99 3PZ 0.01924 -0.00000 0.01123 0.11375 0.00323 100 4XX -0.00216 0.00000 -0.00186 0.00105 0.00039 101 4YY 0.01531 -0.00000 0.00119 0.00151 -0.00107 102 4ZZ -0.00149 0.00000 -0.00281 -0.00182 0.00045 103 4XY 0.00000 0.01155 -0.00000 -0.00000 0.00000 104 4XZ 0.00000 -0.00252 0.00000 0.00000 0.00000 105 4YZ -0.00213 -0.00000 0.00006 0.00783 0.00034 106 8 H 1S -0.03279 -0.00000 -0.01669 0.02078 0.00061 107 2S -0.03148 -0.00000 -0.01259 0.01745 0.00089 108 9 H 1S 0.04712 0.00000 0.00135 -0.01984 0.00011 109 2S 0.04417 0.00000 0.00496 -0.02018 -0.00009 41 42 43 44 45 41 4YY 0.00415 42 4ZZ -0.00261 0.00290 43 4XY -0.00000 0.00000 0.00278 44 4XZ 0.00000 -0.00000 0.00011 0.00106 45 4YZ 0.00184 -0.00083 -0.00000 -0.00000 0.00561 46 4 O 1S -0.00289 -0.00082 -0.00000 0.00000 -0.00901 47 2S 0.00694 0.00255 0.00000 0.00000 0.02028 48 2PX 0.00000 -0.00000 0.03004 0.01847 -0.00000 49 2PY -0.00162 -0.00194 0.00000 0.00000 -0.03074 50 2PZ -0.03074 0.02344 -0.00000 -0.00000 -0.01345 51 3S 0.00918 0.00303 -0.00000 0.00000 0.03216 52 3PX -0.00000 -0.00000 0.02180 0.01291 0.00000 53 3PY -0.00247 -0.00002 0.00000 -0.00000 -0.01947 54 3PZ -0.02060 0.01547 0.00000 -0.00000 -0.01121 55 4XX -0.00080 0.00041 0.00000 0.00000 -0.00075 56 4YY -0.00030 0.00001 0.00000 0.00000 -0.00063 57 4ZZ 0.00119 -0.00093 0.00000 0.00000 -0.00011 58 4XY 0.00000 -0.00000 0.00034 -0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00161 -0.00070 0.00000 60 4YZ -0.00038 0.00027 0.00000 0.00000 0.00114 61 5 C 1S -0.00289 0.00120 0.00000 0.00000 0.00144 62 2S 0.00616 -0.00374 0.00000 0.00000 -0.00321 63 2PX 0.00000 0.00000 0.00749 0.00024 0.00000 64 2PY -0.01113 0.00767 0.00000 0.00000 0.00509 65 2PZ 0.00428 -0.00474 0.00000 0.00000 -0.00761 66 3S 0.00291 -0.00235 0.00000 0.00000 -0.00509 67 3PX -0.00000 -0.00000 0.00381 0.00107 0.00000 68 3PY -0.00096 -0.00005 -0.00000 -0.00000 0.00284 69 3PZ -0.00469 0.00250 0.00000 -0.00000 -0.00279 70 4XX -0.00050 0.00021 0.00000 -0.00000 0.00015 71 4YY 0.00158 -0.00101 0.00000 0.00000 0.00058 72 4ZZ -0.00101 0.00074 0.00000 -0.00000 -0.00056 73 4XY 0.00000 0.00000 -0.00187 -0.00012 0.00000 74 4XZ 0.00000 -0.00000 0.00012 0.00106 -0.00000 75 4YZ -0.00058 0.00056 0.00000 -0.00000 0.00037 76 6 O 1S -0.00045 0.00021 -0.00000 -0.00000 -0.00018 77 2S 0.00128 -0.00027 0.00000 0.00000 0.00064 78 2PX 0.00000 -0.00000 -0.01201 0.00324 0.00000 79 2PY 0.00251 -0.00199 0.00000 0.00000 -0.00322 80 2PZ -0.00352 0.00341 0.00000 -0.00000 0.00375 81 3S 0.00366 -0.00090 0.00000 0.00000 -0.00008 82 3PX 0.00000 -0.00000 -0.00982 0.00222 -0.00000 83 3PY 0.00042 -0.00075 0.00000 -0.00000 -0.00233 84 3PZ -0.00227 0.00238 0.00000 -0.00000 0.00332 85 4XX 0.00003 -0.00009 0.00000 0.00000 0.00002 86 4YY -0.00016 0.00008 -0.00000 0.00000 0.00006 87 4ZZ -0.00017 0.00003 -0.00000 -0.00000 -0.00000 88 4XY 0.00000 0.00000 0.00036 -0.00014 0.00000 89 4XZ 0.00000 -0.00000 0.00010 0.00005 -0.00000 90 4YZ -0.00014 0.00009 0.00000 -0.00000 0.00002 91 7 O 1S -0.01149 0.00538 -0.00000 -0.00000 0.00379 92 2S 0.02223 -0.01218 0.00000 0.00000 -0.00745 93 2PX 0.00000 -0.00000 -0.03237 0.00338 0.00000 94 2PY 0.00156 -0.01815 0.00000 0.00000 -0.01672 95 2PZ -0.02532 0.02334 0.00000 -0.00000 -0.04537 96 3S 0.02774 -0.01125 0.00000 0.00000 -0.00631 97 3PX 0.00000 -0.00000 -0.02254 0.00230 0.00000 98 3PY 0.00121 -0.00993 0.00000 0.00000 -0.00975 99 3PZ -0.01756 0.01532 0.00000 -0.00000 -0.03079 100 4XX -0.00037 0.00046 -0.00000 -0.00000 0.00024 101 4YY -0.00032 -0.00090 0.00000 0.00000 -0.00092 102 4ZZ -0.00056 0.00047 -0.00000 -0.00000 0.00086 103 4XY 0.00000 -0.00000 -0.00168 0.00015 0.00000 104 4XZ 0.00000 -0.00000 0.00040 0.00005 0.00000 105 4YZ -0.00049 0.00081 0.00000 0.00000 -0.00117 106 8 H 1S -0.00075 0.00506 -0.00000 -0.00000 0.00664 107 2S 0.00170 0.00202 -0.00000 0.00000 0.00764 108 9 H 1S -0.00239 -0.00031 0.00000 0.00000 0.00129 109 2S -0.00247 -0.00012 0.00000 0.00000 0.00073 46 47 48 49 50 46 4 O 1S 2.07714 47 2S -0.18188 0.50987 48 2PX 0.00000 -0.00000 0.76651 49 2PY -0.00000 0.00000 -0.00000 0.53449 50 2PZ -0.04009 0.08721 -0.00000 0.00000 0.71408 51 3S -0.26233 0.63626 -0.00000 0.00000 0.17455 52 3PX 0.00000 -0.00000 0.53026 -0.00000 -0.00000 53 3PY -0.00000 0.00000 -0.00000 0.29978 0.00000 54 3PZ -0.01743 0.03767 -0.00000 0.00000 0.45056 55 4XX -0.01142 -0.01132 0.00000 0.00000 0.01205 56 4YY -0.01824 0.00352 -0.00000 -0.00000 0.00798 57 4ZZ -0.01105 -0.01320 0.00000 -0.00000 -0.03970 58 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 59 4XZ 0.00000 0.00000 -0.03929 0.00000 0.00000 60 4YZ -0.00000 -0.00000 0.00000 -0.02765 -0.00000 61 5 C 1S 0.00593 -0.00951 -0.00000 -0.05701 0.04485 62 2S -0.00530 0.00742 0.00000 0.12106 -0.09861 63 2PX 0.00000 -0.00000 0.11424 -0.00000 0.00000 64 2PY 0.02203 -0.04682 -0.00000 -0.18576 0.16785 65 2PZ -0.02118 0.05462 0.00000 0.19710 -0.13459 66 3S 0.01990 -0.05112 0.00000 0.08807 -0.06669 67 3PX 0.00000 0.00000 0.06874 0.00000 -0.00000 68 3PY -0.02281 0.05799 -0.00000 -0.00995 0.05130 69 3PZ 0.00220 -0.00897 -0.00000 -0.00733 0.06266 70 4XX 0.00228 -0.00469 -0.00000 -0.00924 0.00782 71 4YY -0.00289 0.00694 0.00000 0.00162 -0.03074 72 4ZZ -0.00082 0.00255 -0.00000 0.00194 0.02344 73 4XY -0.00000 0.00000 -0.03004 0.00000 -0.00000 74 4XZ 0.00000 0.00000 0.01847 0.00000 -0.00000 75 4YZ 0.00901 -0.02028 0.00000 -0.03074 0.01345 76 6 O 1S -0.00086 0.00207 -0.00000 0.00649 0.00487 77 2S 0.00022 0.00137 0.00000 -0.01592 -0.00538 78 2PX -0.00000 0.00000 -0.10829 0.00000 -0.00000 79 2PY -0.01771 0.03732 0.00000 0.07633 -0.01332 80 2PZ 0.02524 -0.04775 0.00000 -0.09497 0.05655 81 3S 0.00908 -0.02260 0.00000 -0.01066 -0.06110 82 3PX 0.00000 0.00000 -0.09635 0.00000 0.00000 83 3PY -0.01189 0.02582 0.00000 0.04715 0.01140 84 3PZ 0.01603 -0.02832 0.00000 -0.07159 0.03983 85 4XX -0.00067 0.00199 -0.00000 0.00048 0.00160 86 4YY -0.00018 0.00081 -0.00000 0.00077 0.00278 87 4ZZ -0.00107 0.00241 -0.00000 0.00033 0.00507 88 4XY 0.00000 -0.00000 0.00232 -0.00000 -0.00000 89 4XZ 0.00000 -0.00000 0.00217 -0.00000 -0.00000 90 4YZ -0.00015 -0.00044 -0.00000 -0.00141 0.00332 91 7 O 1S -0.00086 0.00207 -0.00000 -0.00649 0.00487 92 2S 0.00022 0.00137 0.00000 0.01592 -0.00538 93 2PX -0.00000 0.00000 -0.10829 0.00000 -0.00000 94 2PY 0.01771 -0.03732 0.00000 0.07633 0.01332 95 2PZ 0.02524 -0.04775 0.00000 0.09497 0.05655 96 3S 0.00908 -0.02260 0.00000 0.01066 -0.06110 97 3PX 0.00000 0.00000 -0.09635 0.00000 0.00000 98 3PY 0.01189 -0.02582 0.00000 0.04715 -0.01140 99 3PZ 0.01603 -0.02832 0.00000 0.07159 0.03983 100 4XX -0.00067 0.00199 -0.00000 -0.00048 0.00160 101 4YY -0.00018 0.00081 0.00000 -0.00077 0.00278 102 4ZZ -0.00107 0.00241 -0.00000 -0.00033 0.00507 103 4XY 0.00000 -0.00000 -0.00232 0.00000 0.00000 104 4XZ 0.00000 -0.00000 0.00217 -0.00000 -0.00000 105 4YZ 0.00015 0.00044 0.00000 -0.00141 -0.00332 106 8 H 1S -0.00186 0.00679 0.00000 -0.02183 -0.03620 107 2S -0.00159 0.00634 0.00000 -0.03407 -0.06106 108 9 H 1S -0.00186 0.00679 0.00000 0.02183 -0.03620 109 2S -0.00159 0.00634 0.00000 0.03407 -0.06106 51 52 53 54 55 51 3S 0.86551 52 3PX -0.00000 0.36931 53 3PY 0.00000 -0.00000 0.17284 54 3PZ 0.07489 -0.00000 0.00000 0.28802 55 4XX -0.01337 0.00000 0.00000 0.00811 0.00077 56 4YY -0.00016 -0.00000 -0.00000 0.00589 0.00033 57 4ZZ -0.02245 0.00000 -0.00000 -0.02399 -0.00042 58 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 59 4XZ 0.00000 -0.02675 0.00000 0.00000 -0.00000 60 4YZ -0.00000 0.00000 -0.01470 -0.00000 -0.00000 61 5 C 1S 0.00689 -0.00000 -0.02974 0.02672 0.00316 62 2S -0.04212 0.00000 0.05826 -0.05375 -0.00409 63 2PX 0.00000 0.06167 -0.00000 0.00000 0.00000 64 2PY -0.03187 -0.00000 -0.09319 0.10251 0.00516 65 2PZ 0.01723 0.00000 0.11016 -0.08294 -0.00077 66 3S -0.10491 0.00000 0.04321 -0.03391 -0.00039 67 3PX 0.00000 0.03889 0.00000 -0.00000 0.00000 68 3PY 0.08767 -0.00000 -0.00515 0.02767 -0.00032 69 3PZ -0.03824 -0.00000 -0.01024 0.04704 0.00241 70 4XX -0.00358 0.00000 -0.00503 0.00480 0.00037 71 4YY 0.00918 0.00000 0.00247 -0.02060 -0.00080 72 4ZZ 0.00303 -0.00000 0.00002 0.01547 0.00041 73 4XY 0.00000 -0.02180 0.00000 0.00000 -0.00000 74 4XZ 0.00000 0.01291 -0.00000 -0.00000 0.00000 75 4YZ -0.03216 -0.00000 -0.01947 0.01121 0.00075 76 6 O 1S -0.00141 0.00000 0.00218 0.00405 0.00023 77 2S 0.00426 0.00000 -0.00624 -0.00376 -0.00003 78 2PX 0.00000 -0.09924 0.00000 -0.00000 -0.00000 79 2PY 0.09532 0.00000 0.04684 -0.01652 -0.00166 80 2PZ -0.19581 -0.00000 -0.09434 0.06882 0.00540 81 3S -0.01701 0.00000 -0.00159 -0.03943 -0.00082 82 3PX 0.00000 -0.08231 0.00000 -0.00000 -0.00000 83 3PY 0.06063 0.00000 0.02926 0.00236 -0.00060 84 3PZ -0.12645 0.00000 -0.06770 0.04712 0.00346 85 4XX 0.00268 -0.00000 0.00014 0.00092 0.00001 86 4YY -0.00320 -0.00000 -0.00023 0.00239 0.00007 87 4ZZ 0.00599 -0.00000 0.00066 0.00258 0.00000 88 4XY -0.00000 0.00310 -0.00000 -0.00000 0.00000 89 4XZ -0.00000 0.00186 -0.00000 -0.00000 0.00000 90 4YZ 0.00565 -0.00000 0.00074 0.00086 -0.00011 91 7 O 1S -0.00141 0.00000 -0.00218 0.00405 0.00023 92 2S 0.00426 0.00000 0.00624 -0.00376 -0.00003 93 2PX 0.00000 -0.09924 0.00000 -0.00000 -0.00000 94 2PY -0.09532 0.00000 0.04684 0.01652 0.00166 95 2PZ -0.19581 -0.00000 0.09434 0.06882 0.00540 96 3S -0.01701 0.00000 0.00159 -0.03943 -0.00082 97 3PX 0.00000 -0.08231 0.00000 -0.00000 -0.00000 98 3PY -0.06063 0.00000 0.02926 -0.00236 0.00060 99 3PZ -0.12645 0.00000 0.06770 0.04712 0.00346 100 4XX 0.00268 -0.00000 -0.00014 0.00092 0.00001 101 4YY -0.00320 0.00000 0.00023 0.00239 0.00007 102 4ZZ 0.00599 -0.00000 -0.00066 0.00258 0.00000 103 4XY -0.00000 -0.00310 0.00000 0.00000 -0.00000 104 4XZ -0.00000 0.00186 -0.00000 -0.00000 0.00000 105 4YZ -0.00565 0.00000 0.00074 -0.00086 0.00011 106 8 H 1S 0.00843 0.00000 -0.01526 -0.02548 0.00039 107 2S 0.00330 0.00000 -0.02209 -0.04030 -0.00029 108 9 H 1S 0.00843 0.00000 0.01526 -0.02548 0.00039 109 2S 0.00330 0.00000 0.02209 -0.04030 -0.00029 56 57 58 59 60 56 4YY 0.00110 57 4ZZ -0.00037 0.00285 58 4XY -0.00000 0.00000 0.00025 59 4XZ 0.00000 -0.00000 0.00000 0.00217 60 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00184 61 5 C 1S -0.00302 -0.00384 -0.00000 0.00000 0.00707 62 2S 0.00530 0.00800 0.00000 -0.00000 -0.01332 63 2PX -0.00000 0.00000 0.00628 -0.00938 0.00000 64 2PY 0.00748 -0.01305 -0.00000 0.00000 0.01239 65 2PZ 0.00650 0.00271 0.00000 0.00000 -0.00505 66 3S 0.00434 0.00550 0.00000 0.00000 -0.00993 67 3PX -0.00000 0.00000 0.00340 -0.00504 0.00000 68 3PY 0.00022 -0.00459 -0.00000 0.00000 0.00186 69 3PZ 0.00313 -0.00209 -0.00000 0.00000 0.00153 70 4XX -0.00026 -0.00042 -0.00000 0.00000 0.00074 71 4YY -0.00030 0.00119 0.00000 -0.00000 0.00038 72 4ZZ 0.00001 -0.00093 -0.00000 0.00000 -0.00027 73 4XY -0.00000 -0.00000 0.00034 0.00161 -0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00070 0.00000 75 4YZ 0.00063 0.00011 -0.00000 0.00000 0.00114 76 6 O 1S -0.00034 0.00006 0.00000 0.00000 -0.00042 77 2S 0.00156 -0.00015 -0.00000 0.00000 0.00113 78 2PX -0.00000 -0.00000 0.00752 0.00404 -0.00000 79 2PY -0.01237 0.00256 0.00000 -0.00000 -0.00261 80 2PZ 0.00894 0.00472 -0.00000 -0.00000 0.00095 81 3S -0.00318 0.00438 0.00000 -0.00000 0.00102 82 3PX -0.00000 -0.00000 0.00470 0.00425 -0.00000 83 3PY -0.00607 0.00004 -0.00000 -0.00000 -0.00156 84 3PZ 0.00627 0.00297 -0.00000 -0.00000 0.00067 85 4XX -0.00004 -0.00013 0.00000 0.00000 0.00004 86 4YY 0.00099 -0.00029 0.00000 0.00000 -0.00024 87 4ZZ -0.00020 -0.00040 -0.00000 0.00000 0.00007 88 4XY 0.00000 0.00000 -0.00049 0.00003 -0.00000 89 4XZ 0.00000 0.00000 -0.00011 -0.00006 0.00000 90 4YZ -0.00032 -0.00039 0.00000 0.00000 0.00008 91 7 O 1S -0.00034 0.00006 -0.00000 0.00000 0.00042 92 2S 0.00156 -0.00015 0.00000 0.00000 -0.00113 93 2PX 0.00000 -0.00000 -0.00752 0.00404 -0.00000 94 2PY 0.01237 -0.00256 0.00000 0.00000 -0.00261 95 2PZ 0.00894 0.00472 -0.00000 -0.00000 -0.00095 96 3S -0.00318 0.00438 0.00000 -0.00000 -0.00102 97 3PX 0.00000 -0.00000 -0.00470 0.00425 -0.00000 98 3PY 0.00607 -0.00004 0.00000 -0.00000 -0.00156 99 3PZ 0.00627 0.00297 -0.00000 -0.00000 -0.00067 100 4XX -0.00004 -0.00013 0.00000 0.00000 -0.00004 101 4YY 0.00099 -0.00029 0.00000 0.00000 0.00024 102 4ZZ -0.00020 -0.00040 0.00000 0.00000 -0.00007 103 4XY 0.00000 -0.00000 -0.00049 -0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00011 -0.00006 0.00000 105 4YZ 0.00032 0.00039 -0.00000 -0.00000 0.00008 106 8 H 1S 0.00059 0.00028 0.00000 0.00000 -0.00133 107 2S -0.00029 0.00237 0.00000 -0.00000 -0.00095 108 9 H 1S 0.00059 0.00028 -0.00000 0.00000 0.00133 109 2S -0.00029 0.00237 -0.00000 -0.00000 0.00095 61 62 63 64 65 61 5 C 1S 2.05118 62 2S -0.07492 0.37494 63 2PX -0.00000 0.00000 0.29968 64 2PY -0.00638 0.01203 -0.00000 0.39951 65 2PZ 0.01566 -0.03313 -0.00000 0.05170 0.40270 66 3S -0.12405 0.23426 0.00000 -0.00187 -0.01961 67 3PX -0.00000 0.00000 0.15618 -0.00000 -0.00000 68 3PY 0.03545 -0.05117 -0.00000 -0.00227 0.00247 69 3PZ 0.02726 -0.03965 -0.00000 0.00342 0.05633 70 4XX -0.00898 -0.02049 0.00000 -0.00351 -0.00396 71 4YY -0.01480 -0.00389 -0.00000 0.00700 0.02011 72 4ZZ -0.01391 -0.00836 0.00000 -0.01573 -0.01340 73 4XY 0.00000 0.00000 0.00950 -0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00035 0.00000 0.00000 75 4YZ -0.00186 0.00461 0.00000 0.01235 -0.01319 76 6 O 1S 0.00988 -0.00859 0.00000 -0.03769 -0.01197 77 2S -0.01676 0.01381 0.00000 0.08735 0.03271 78 2PX 0.00000 0.00000 0.32448 -0.00000 -0.00000 79 2PY 0.10428 -0.23704 -0.00000 -0.34572 -0.15021 80 2PZ 0.00363 -0.00067 -0.00000 -0.13616 0.07458 81 3S -0.00559 -0.04511 0.00000 0.00301 0.00014 82 3PX 0.00000 0.00000 0.19947 -0.00000 -0.00000 83 3PY 0.06112 -0.12740 -0.00000 -0.17759 -0.08010 84 3PZ -0.00497 0.01543 -0.00000 -0.08192 0.03911 85 4XX 0.00401 -0.00515 0.00000 -0.00468 0.00037 86 4YY -0.00928 0.02042 0.00000 0.01961 0.01093 87 4ZZ 0.00380 -0.00505 0.00000 -0.00281 -0.00543 88 4XY 0.00000 0.00000 -0.02157 0.00000 0.00000 89 4XZ -0.00000 0.00000 -0.00484 0.00000 0.00000 90 4YZ -0.00214 0.00422 0.00000 0.00943 -0.01101 91 7 O 1S -0.00004 -0.00088 0.00000 0.00424 -0.00144 92 2S -0.00373 0.00666 -0.00000 -0.00462 0.00469 93 2PX 0.00000 0.00000 -0.05229 0.00000 0.00000 94 2PY -0.01051 0.03307 0.00000 -0.03891 0.02535 95 2PZ -0.00544 0.00783 0.00000 -0.01519 0.03014 96 3S 0.01771 -0.01852 0.00000 -0.03876 0.00318 97 3PX 0.00000 -0.00000 -0.03596 0.00000 0.00000 98 3PY -0.00173 0.01399 0.00000 -0.03403 0.01688 99 3PZ -0.00386 0.00548 -0.00000 -0.01048 0.02590 100 4XX -0.00148 0.00098 0.00000 0.00228 0.00035 101 4YY -0.00122 0.00158 0.00000 0.00166 0.00072 102 4ZZ -0.00133 0.00067 0.00000 0.00318 -0.00092 103 4XY 0.00000 -0.00000 -0.00286 0.00000 -0.00000 104 4XZ 0.00000 -0.00000 0.00069 -0.00000 0.00000 105 4YZ -0.00032 0.00047 -0.00000 -0.00072 0.00119 106 8 H 1S -0.00945 0.02324 0.00000 -0.01676 -0.02473 107 2S -0.01384 0.03058 0.00000 -0.03188 -0.04134 108 9 H 1S 0.01269 -0.02997 -0.00000 0.01100 0.04823 109 2S 0.01617 -0.03388 -0.00000 -0.00853 0.06311 66 67 68 69 70 66 3S 0.18597 67 3PX 0.00000 0.08245 68 3PY -0.03308 -0.00000 0.02581 69 3PZ -0.02632 -0.00000 0.00589 0.05383 70 4XX -0.01011 0.00000 0.00311 0.00271 0.00151 71 4YY -0.00719 -0.00000 -0.00226 -0.00496 -0.00061 72 4ZZ -0.00317 -0.00000 0.00316 0.00542 0.00111 73 4XY 0.00000 0.00538 -0.00000 -0.00000 -0.00000 74 4XZ 0.00000 0.00113 -0.00000 -0.00000 -0.00000 75 4YZ 0.00329 -0.00000 -0.00451 0.00888 0.00024 76 6 O 1S 0.03115 0.00000 0.01220 -0.00214 0.00372 77 2S -0.08196 0.00000 -0.04708 0.00331 -0.00844 78 2PX 0.00000 0.17619 -0.00000 -0.00000 0.00000 79 2PY -0.17582 -0.00000 0.02550 -0.01498 0.01354 80 2PZ 0.01213 -0.00000 -0.01572 0.17588 0.00585 81 3S -0.13866 0.00000 -0.05977 -0.00404 -0.00644 82 3PX 0.00000 0.10903 -0.00000 -0.00000 0.00000 83 3PY -0.09542 -0.00000 0.01627 -0.00773 0.00717 84 3PZ 0.01924 -0.00000 -0.01123 0.11375 0.00323 85 4XX -0.00216 0.00000 0.00186 0.00105 0.00039 86 4YY 0.01531 0.00000 -0.00119 0.00151 -0.00107 87 4ZZ -0.00149 0.00000 0.00281 -0.00182 0.00045 88 4XY 0.00000 -0.01155 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00252 -0.00000 0.00000 0.00000 90 4YZ 0.00213 0.00000 0.00006 -0.00783 -0.00034 91 7 O 1S 0.00000 -0.00000 -0.00137 0.00273 0.00019 92 2S 0.00244 0.00000 0.00812 -0.00648 -0.00030 93 2PX -0.00000 -0.02756 0.00000 0.00000 0.00000 94 2PY 0.04855 0.00000 0.02128 0.00753 0.00075 95 2PZ 0.05273 0.00000 -0.03664 0.01179 -0.00033 96 3S -0.01920 0.00000 -0.00161 -0.00972 0.00044 97 3PX -0.00000 -0.01828 0.00000 -0.00000 0.00000 98 3PY 0.02353 0.00000 0.00935 0.00269 0.00047 99 3PZ 0.03374 0.00000 -0.02176 0.00965 -0.00027 100 4XX 0.00069 0.00000 -0.00063 -0.00034 -0.00011 101 4YY 0.00243 0.00000 0.00201 0.00090 0.00009 102 4ZZ -0.00036 -0.00000 0.00026 -0.00003 -0.00007 103 4XY -0.00000 -0.00165 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00047 0.00000 0.00000 0.00000 105 4YZ 0.00258 -0.00000 -0.00224 -0.00036 -0.00006 106 8 H 1S 0.04712 0.00000 -0.00135 -0.01984 0.00011 107 2S 0.04417 0.00000 -0.00496 -0.02018 -0.00009 108 9 H 1S -0.03279 -0.00000 0.01669 0.02078 0.00061 109 2S -0.03148 -0.00000 0.01259 0.01745 0.00089 71 72 73 74 75 71 4YY 0.00415 72 4ZZ -0.00261 0.00290 73 4XY -0.00000 0.00000 0.00278 74 4XZ 0.00000 -0.00000 -0.00011 0.00106 75 4YZ -0.00184 0.00083 -0.00000 -0.00000 0.00561 76 6 O 1S -0.01149 0.00538 -0.00000 -0.00000 -0.00379 77 2S 0.02223 -0.01218 0.00000 0.00000 0.00745 78 2PX -0.00000 -0.00000 0.03237 0.00338 -0.00000 79 2PY -0.00156 0.01815 -0.00000 -0.00000 -0.01672 80 2PZ -0.02532 0.02334 -0.00000 -0.00000 0.04537 81 3S 0.02774 -0.01125 0.00000 0.00000 0.00631 82 3PX -0.00000 -0.00000 0.02254 0.00230 -0.00000 83 3PY -0.00121 0.00993 -0.00000 -0.00000 -0.00975 84 3PZ -0.01756 0.01532 -0.00000 -0.00000 0.03079 85 4XX -0.00037 0.00046 -0.00000 -0.00000 -0.00024 86 4YY -0.00032 -0.00090 0.00000 0.00000 0.00092 87 4ZZ -0.00056 0.00047 0.00000 -0.00000 -0.00086 88 4XY 0.00000 0.00000 -0.00168 -0.00015 0.00000 89 4XZ 0.00000 -0.00000 -0.00040 0.00005 0.00000 90 4YZ 0.00049 -0.00081 0.00000 0.00000 -0.00117 91 7 O 1S -0.00045 0.00021 -0.00000 -0.00000 0.00018 92 2S 0.00128 -0.00027 0.00000 0.00000 -0.00064 93 2PX -0.00000 -0.00000 0.01201 0.00324 0.00000 94 2PY -0.00251 0.00199 -0.00000 -0.00000 -0.00322 95 2PZ -0.00352 0.00341 -0.00000 -0.00000 -0.00375 96 3S 0.00366 -0.00090 0.00000 0.00000 0.00008 97 3PX -0.00000 -0.00000 0.00982 0.00222 0.00000 98 3PY -0.00042 0.00075 -0.00000 -0.00000 -0.00233 99 3PZ -0.00227 0.00238 0.00000 -0.00000 -0.00332 100 4XX 0.00003 -0.00009 0.00000 0.00000 -0.00002 101 4YY -0.00016 0.00008 -0.00000 -0.00000 -0.00006 102 4ZZ -0.00017 0.00003 0.00000 -0.00000 0.00000 103 4XY -0.00000 0.00000 0.00036 0.00014 -0.00000 104 4XZ 0.00000 -0.00000 -0.00010 0.00005 0.00000 105 4YZ 0.00014 -0.00009 0.00000 0.00000 0.00002 106 8 H 1S -0.00239 -0.00031 0.00000 0.00000 -0.00129 107 2S -0.00247 -0.00012 0.00000 0.00000 -0.00073 108 9 H 1S -0.00075 0.00506 0.00000 -0.00000 -0.00664 109 2S 0.00170 0.00202 0.00000 0.00000 -0.00764 76 77 78 79 80 76 6 O 1S 2.07990 77 2S -0.18713 0.51902 78 2PX 0.00000 0.00000 0.56612 79 2PY -0.04454 0.09121 -0.00000 0.57105 80 2PZ -0.00465 0.01108 -0.00000 -0.01309 0.82327 81 3S -0.25546 0.62242 0.00000 0.25161 0.01158 82 3PX 0.00000 0.00000 0.37326 -0.00000 -0.00000 83 3PY -0.02987 0.05620 -0.00000 0.30604 -0.01509 84 3PZ -0.00143 0.00176 -0.00000 -0.02533 0.54324 85 4XX -0.01308 -0.00743 0.00000 0.00486 0.00283 86 4YY -0.01114 -0.00986 0.00000 -0.03920 0.00446 87 4ZZ -0.01075 -0.01244 0.00000 0.00527 -0.00993 88 4XY 0.00000 0.00000 -0.03296 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00731 -0.00000 0.00000 90 4YZ 0.00002 0.00031 0.00000 -0.00297 -0.03331 91 7 O 1S 0.00019 -0.00038 -0.00000 -0.00211 0.00230 92 2S -0.00038 0.00333 0.00000 -0.00131 -0.00968 93 2PX -0.00000 0.00000 0.11487 -0.00000 -0.00000 94 2PY 0.00211 0.00131 -0.00000 0.02304 -0.02265 95 2PZ 0.00230 -0.00968 -0.00000 0.02265 -0.01460 96 3S -0.00085 -0.00376 0.00000 0.03378 0.00400 97 3PX -0.00000 0.00000 0.09128 -0.00000 -0.00000 98 3PY 0.00083 -0.00033 -0.00000 0.02459 -0.01564 99 3PZ 0.00146 -0.00559 -0.00000 0.01555 -0.01133 100 4XX -0.00000 0.00046 0.00000 -0.00251 -0.00099 101 4YY 0.00016 0.00049 -0.00000 -0.00147 -0.00157 102 4ZZ 0.00000 0.00053 0.00000 -0.00254 -0.00049 103 4XY 0.00000 -0.00000 0.00371 -0.00000 -0.00000 104 4XZ 0.00000 -0.00000 -0.00069 0.00000 0.00000 105 4YZ -0.00001 -0.00016 -0.00000 -0.00010 0.00051 106 8 H 1S 0.00162 -0.00355 0.00000 0.00890 0.01476 107 2S 0.00187 -0.00575 -0.00000 0.01929 0.02203 108 9 H 1S 0.00239 -0.00447 -0.00000 0.00446 0.02284 109 2S -0.00195 0.00303 -0.00000 0.02028 0.02243 81 82 83 84 85 81 3S 0.79610 82 3PX 0.00000 0.24796 83 3PY 0.13954 -0.00000 0.16545 84 3PZ -0.00385 -0.00000 -0.01880 0.35984 85 4XX -0.00759 0.00000 0.00261 0.00168 0.00036 86 4YY -0.02207 0.00000 -0.02083 0.00424 -0.00014 87 4ZZ -0.01372 0.00000 0.00303 -0.00655 0.00038 88 4XY 0.00000 -0.02139 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00475 -0.00000 0.00000 0.00000 90 4YZ -0.00073 0.00000 -0.00117 -0.02152 -0.00022 91 7 O 1S -0.00085 -0.00000 -0.00083 0.00146 -0.00000 92 2S -0.00376 0.00000 0.00033 -0.00559 0.00046 93 2PX 0.00000 0.09128 -0.00000 -0.00000 0.00000 94 2PY -0.03378 -0.00000 0.02459 -0.01555 0.00251 95 2PZ 0.00400 -0.00000 0.01564 -0.01133 -0.00099 96 3S 0.01531 0.00000 0.01323 0.00117 0.00034 97 3PX 0.00000 0.07176 -0.00000 -0.00000 0.00000 98 3PY -0.01323 -0.00000 0.01887 -0.01144 0.00142 99 3PZ 0.00117 -0.00000 0.01144 -0.00880 -0.00055 100 4XX 0.00034 0.00000 -0.00142 -0.00055 -0.00008 101 4YY -0.00302 -0.00000 0.00018 -0.00090 0.00014 102 4ZZ -0.00013 0.00000 -0.00132 -0.00020 -0.00006 103 4XY 0.00000 0.00312 -0.00000 -0.00000 0.00000 104 4XZ 0.00000 -0.00061 0.00000 0.00000 0.00000 105 4YZ 0.00104 -0.00000 -0.00024 0.00039 -0.00007 106 8 H 1S -0.01076 -0.00000 0.00707 0.01417 0.00024 107 2S -0.00528 -0.00000 0.01071 0.01885 0.00002 108 9 H 1S -0.01510 -0.00000 0.00609 0.01453 0.00060 109 2S 0.00190 -0.00000 0.01322 0.01265 0.00059 86 87 88 89 90 86 4YY 0.00301 87 4ZZ -0.00018 0.00071 88 4XY -0.00000 -0.00000 0.00198 89 4XZ -0.00000 -0.00000 0.00044 0.00011 90 4YZ 0.00005 0.00040 -0.00000 0.00000 0.00162 91 7 O 1S 0.00016 0.00000 0.00000 0.00000 0.00001 92 2S 0.00049 0.00053 -0.00000 -0.00000 0.00016 93 2PX 0.00000 0.00000 -0.00371 -0.00069 0.00000 94 2PY 0.00147 0.00254 0.00000 -0.00000 -0.00010 95 2PZ -0.00157 -0.00049 0.00000 0.00000 -0.00051 96 3S -0.00302 -0.00013 0.00000 0.00000 -0.00104 97 3PX 0.00000 0.00000 -0.00312 -0.00061 0.00000 98 3PY -0.00018 0.00132 0.00000 -0.00000 -0.00024 99 3PZ -0.00090 -0.00020 0.00000 0.00000 -0.00039 100 4XX 0.00014 -0.00006 0.00000 0.00000 0.00007 101 4YY 0.00026 0.00018 0.00000 -0.00000 0.00006 102 4ZZ 0.00018 -0.00002 0.00000 0.00000 0.00011 103 4XY 0.00000 0.00000 -0.00009 -0.00001 0.00000 104 4XZ -0.00000 0.00000 0.00001 0.00001 -0.00000 105 4YZ -0.00006 -0.00011 0.00000 0.00000 -0.00009 106 8 H 1S 0.00032 0.00038 -0.00000 -0.00000 -0.00005 107 2S -0.00054 0.00017 0.00000 -0.00000 -0.00011 108 9 H 1S 0.00023 0.00074 0.00000 0.00000 -0.00228 109 2S -0.00098 0.00024 0.00000 0.00000 -0.00269 91 92 93 94 95 91 7 O 1S 2.07990 92 2S -0.18713 0.51902 93 2PX 0.00000 0.00000 0.56612 94 2PY 0.04454 -0.09121 -0.00000 0.57105 95 2PZ -0.00465 0.01108 -0.00000 0.01309 0.82327 96 3S -0.25546 0.62242 0.00000 -0.25161 0.01158 97 3PX 0.00000 0.00000 0.37326 -0.00000 -0.00000 98 3PY 0.02987 -0.05620 -0.00000 0.30604 0.01509 99 3PZ -0.00143 0.00176 -0.00000 0.02533 0.54324 100 4XX -0.01308 -0.00743 0.00000 -0.00486 0.00283 101 4YY -0.01114 -0.00986 -0.00000 0.03920 0.00446 102 4ZZ -0.01075 -0.01244 0.00000 -0.00527 -0.00993 103 4XY 0.00000 0.00000 0.03296 -0.00000 -0.00000 104 4XZ 0.00000 0.00000 -0.00731 0.00000 0.00000 105 4YZ -0.00002 -0.00031 -0.00000 -0.00297 0.03331 106 8 H 1S 0.00239 -0.00447 -0.00000 -0.00446 0.02284 107 2S -0.00195 0.00303 -0.00000 -0.02028 0.02243 108 9 H 1S 0.00162 -0.00355 0.00000 -0.00890 0.01476 109 2S 0.00187 -0.00575 -0.00000 -0.01929 0.02203 96 97 98 99 100 96 3S 0.79610 97 3PX 0.00000 0.24796 98 3PY -0.13954 -0.00000 0.16545 99 3PZ -0.00385 -0.00000 0.01880 0.35984 100 4XX -0.00759 0.00000 -0.00261 0.00168 0.00036 101 4YY -0.02207 -0.00000 0.02083 0.00424 -0.00014 102 4ZZ -0.01372 0.00000 -0.00303 -0.00655 0.00038 103 4XY 0.00000 0.02139 -0.00000 -0.00000 0.00000 104 4XZ 0.00000 -0.00475 0.00000 0.00000 -0.00000 105 4YZ 0.00073 -0.00000 -0.00117 0.02152 0.00022 106 8 H 1S -0.01510 -0.00000 -0.00609 0.01453 0.00060 107 2S 0.00190 -0.00000 -0.01322 0.01265 0.00059 108 9 H 1S -0.01076 -0.00000 -0.00707 0.01417 0.00024 109 2S -0.00528 -0.00000 -0.01071 0.01885 0.00002 101 102 103 104 105 101 4YY 0.00301 102 4ZZ -0.00018 0.00071 103 4XY -0.00000 0.00000 0.00198 104 4XZ 0.00000 -0.00000 -0.00044 0.00011 105 4YZ -0.00005 -0.00040 -0.00000 0.00000 0.00162 106 8 H 1S 0.00023 0.00074 -0.00000 0.00000 0.00228 107 2S -0.00098 0.00024 -0.00000 0.00000 0.00269 108 9 H 1S 0.00032 0.00038 -0.00000 -0.00000 0.00005 109 2S -0.00054 0.00017 0.00000 -0.00000 0.00011 106 107 108 109 106 8 H 1S 0.21021 107 2S 0.13902 0.10471 108 9 H 1S -0.01567 -0.01120 0.21021 109 2S -0.01120 -0.00481 0.13902 0.10471 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05382 2 2S -0.01459 0.33633 3 2PX 0.00000 0.00000 0.31041 4 2PY 0.00000 0.00000 0.00000 0.43596 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42625 6 3S -0.03555 0.25855 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12238 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08022 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00000 0.08368 10 4XX -0.00091 -0.01118 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00315 0.00000 0.00000 0.00000 12 4ZZ -0.00166 0.00331 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 -0.00037 0.00000 -0.00227 0.00000 17 2S -0.00037 0.00804 0.00000 0.03658 0.00000 18 2PX 0.00000 0.00000 0.02632 0.00000 0.00000 19 2PY -0.00227 0.03658 0.00000 0.10365 0.00000 20 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00180 21 3S 0.00098 -0.00325 0.00000 0.02663 0.00000 22 3PX 0.00000 0.00000 0.04377 0.00000 0.00000 23 3PY -0.00043 0.00990 0.00000 0.02390 -0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00734 25 4XX 0.00000 -0.00024 0.00000 -0.00069 0.00000 26 4YY -0.00024 0.00358 0.00000 0.00277 -0.00000 27 4ZZ 0.00000 -0.00052 0.00000 -0.00134 0.00000 28 4XY 0.00000 0.00000 0.00188 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 0.00187 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00021 -0.00000 -0.00048 -0.00022 33 2PX 0.00000 -0.00000 0.00009 -0.00000 -0.00000 34 2PY 0.00000 -0.00036 0.00000 -0.00034 -0.00035 35 2PZ 0.00000 -0.00026 0.00000 -0.00081 -0.00007 36 3S 0.00006 -0.00174 -0.00000 -0.00312 -0.00335 37 3PX 0.00000 -0.00000 -0.00015 0.00000 -0.00000 38 3PY 0.00003 -0.00012 0.00000 0.00214 -0.00086 39 3PZ 0.00004 -0.00126 -0.00000 0.00006 -0.00143 40 4XX 0.00000 -0.00000 -0.00000 -0.00001 0.00000 41 4YY -0.00000 0.00003 0.00000 0.00019 -0.00002 42 4ZZ -0.00000 0.00000 -0.00000 -0.00005 0.00002 43 4XY -0.00000 0.00000 0.00004 0.00000 -0.00000 44 4XZ 0.00000 0.00000 0.00004 0.00000 -0.00000 45 4YZ -0.00000 0.00003 0.00000 0.00018 0.00002 46 4 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00000 -0.00000 -0.00012 48 2PX 0.00000 -0.00000 -0.00005 -0.00000 -0.00000 49 2PY 0.00000 -0.00003 -0.00000 0.00000 -0.00013 50 2PZ 0.00000 -0.00019 -0.00000 0.00001 -0.00061 51 3S 0.00002 -0.00068 -0.00000 -0.00003 -0.00256 52 3PX 0.00000 -0.00000 -0.00154 -0.00000 -0.00000 53 3PY 0.00003 -0.00065 -0.00000 -0.00010 -0.00190 54 3PZ 0.00017 -0.00443 -0.00000 -0.00000 -0.00807 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 -0.00001 0.00007 58 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00000 0.00001 0.00000 0.00000 60 4YZ -0.00000 0.00001 0.00000 0.00000 0.00007 61 5 C 1S 0.00000 -0.00049 -0.00000 -0.00031 -0.00222 62 2S -0.00049 0.01183 -0.00000 0.00575 0.03837 63 2PX 0.00000 -0.00000 0.01047 0.00000 0.00000 64 2PY -0.00023 0.00354 0.00000 -0.00124 0.01214 65 2PZ -0.00213 0.03345 0.00000 0.01472 0.07196 66 3S 0.00012 0.00798 0.00000 0.00416 0.02683 67 3PX -0.00000 0.00000 0.00948 0.00000 0.00000 68 3PY -0.00010 0.00159 0.00000 0.00291 0.00408 69 3PZ 0.00070 -0.00091 0.00000 0.00026 0.00508 70 4XX 0.00000 -0.00021 0.00000 0.00000 -0.00040 71 4YY 0.00002 -0.00107 0.00000 0.00007 -0.00261 72 4ZZ -0.00024 0.00356 0.00000 0.00153 0.00226 73 4XY 0.00000 -0.00000 0.00023 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00214 0.00000 0.00000 75 4YZ -0.00010 0.00128 0.00000 0.00037 0.00306 76 6 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 -0.00000 -0.00006 -0.00005 78 2PX 0.00000 -0.00000 -0.00001 0.00000 -0.00000 79 2PY 0.00000 -0.00004 0.00000 -0.00009 -0.00015 80 2PZ 0.00000 -0.00010 -0.00000 -0.00022 -0.00021 81 3S 0.00001 -0.00033 0.00000 -0.00176 -0.00012 82 3PX 0.00000 -0.00000 -0.00045 0.00000 -0.00000 83 3PY 0.00003 -0.00077 0.00000 -0.00132 -0.00140 84 3PZ 0.00011 -0.00269 0.00000 -0.00369 -0.00290 85 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 86 4YY 0.00000 -0.00001 -0.00000 0.00001 -0.00002 87 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00000 88 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 -0.00000 0.00002 0.00005 91 7 O 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 92 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 93 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 94 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 95 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 96 3S -0.00000 0.00000 0.00000 0.00003 0.00000 97 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 98 3PY -0.00000 0.00001 -0.00000 0.00007 0.00000 99 3PZ -0.00000 0.00001 0.00000 0.00006 0.00000 100 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 101 4YY -0.00000 0.00000 0.00000 -0.00000 -0.00000 102 4ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 106 8 H 1S 0.00000 -0.00016 0.00000 -0.00051 -0.00011 107 2S 0.00017 -0.00268 0.00000 -0.00661 -0.00159 108 9 H 1S -0.00215 0.03475 0.00000 0.02797 0.06939 109 2S -0.00160 0.01700 0.00000 0.01637 0.03651 6 7 8 9 10 6 3S 0.45534 7 3PX 0.00000 0.15034 8 3PY 0.00000 0.00000 0.06853 9 3PZ 0.00000 0.00000 0.00000 0.07045 10 4XX -0.00807 0.00000 0.00000 0.00000 0.00088 11 4YY -0.00433 0.00000 0.00000 0.00000 0.00010 12 4ZZ 0.00385 0.00000 0.00000 0.00000 -0.00005 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 0.00098 0.00000 -0.00043 0.00000 0.00000 17 2S -0.00325 0.00000 0.00990 0.00000 -0.00024 18 2PX 0.00000 0.04377 0.00000 0.00000 0.00000 19 2PY 0.02663 0.00000 0.02390 -0.00000 -0.00069 20 2PZ 0.00000 0.00000 0.00000 0.00734 0.00000 21 3S -0.07735 0.00000 -0.02383 0.00000 -0.00017 22 3PX 0.00000 0.07640 0.00000 0.00000 0.00000 23 3PY -0.02383 0.00000 0.00302 -0.00000 -0.00035 24 3PZ -0.00000 0.00000 0.00000 0.00933 0.00000 25 4XX -0.00017 0.00000 -0.00035 0.00000 0.00001 26 4YY 0.00408 0.00000 0.00164 0.00000 -0.00006 27 4ZZ -0.00168 0.00000 -0.00194 -0.00000 0.00000 28 4XY 0.00000 0.00137 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 0.00055 -0.00000 31 3 C 1S -0.00002 -0.00000 0.00014 -0.00014 -0.00000 32 2S -0.00157 0.00000 -0.00375 0.00064 0.00000 33 2PX 0.00000 0.00036 -0.00000 0.00000 0.00000 34 2PY -0.00420 0.00000 -0.00294 0.00083 -0.00000 35 2PZ -0.00028 0.00000 -0.00392 0.00074 -0.00000 36 3S -0.00074 0.00000 -0.00608 -0.00175 0.00005 37 3PX 0.00000 -0.00172 0.00000 -0.00000 0.00000 38 3PY 0.00117 -0.00000 0.00186 0.00031 -0.00001 39 3PZ 0.00357 0.00000 0.00522 -0.00017 -0.00001 40 4XX -0.00005 -0.00000 -0.00012 -0.00003 0.00000 41 4YY 0.00011 0.00000 0.00130 -0.00043 -0.00000 42 4ZZ -0.00005 0.00000 -0.00087 0.00024 -0.00000 43 4XY 0.00000 0.00027 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00031 0.00000 0.00000 0.00000 45 4YZ -0.00031 0.00000 -0.00023 -0.00005 -0.00000 46 4 O 1S -0.00001 0.00000 -0.00001 -0.00002 -0.00000 47 2S 0.00008 0.00000 0.00030 0.00016 0.00000 48 2PX -0.00000 -0.00161 0.00000 -0.00000 0.00000 49 2PY -0.00121 -0.00000 -0.00002 -0.00159 0.00000 50 2PZ -0.00620 -0.00000 0.00118 -0.00576 -0.00000 51 3S 0.00030 -0.00000 0.00065 -0.00208 0.00002 52 3PX 0.00000 -0.00736 -0.00000 0.00000 -0.00000 53 3PY -0.00593 -0.00000 0.00066 -0.00508 0.00001 54 3PZ -0.02572 -0.00000 0.00333 -0.01625 0.00000 55 4XX 0.00011 0.00000 -0.00004 0.00004 0.00000 56 4YY 0.00004 0.00000 -0.00000 -0.00008 0.00000 57 4ZZ -0.00058 0.00000 0.00009 -0.00009 -0.00000 58 4XY 0.00000 0.00002 -0.00000 0.00000 0.00000 59 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 60 4YZ -0.00003 0.00000 -0.00003 -0.00003 -0.00000 61 5 C 1S 0.00070 0.00000 -0.00025 -0.00002 0.00000 62 2S 0.00202 -0.00000 0.00179 0.00901 -0.00030 63 2PX -0.00000 0.01367 0.00000 0.00000 0.00000 64 2PY 0.00534 0.00000 0.00419 0.00623 -0.00009 65 2PZ 0.03657 0.00000 0.00670 0.01492 -0.00075 66 3S -0.01430 0.00000 0.00132 0.00436 -0.00034 67 3PX 0.00000 0.01146 0.00000 0.00000 -0.00000 68 3PY -0.00205 0.00000 0.00190 0.00075 -0.00010 69 3PZ -0.03702 0.00000 0.00216 -0.00083 -0.00027 70 4XX 0.00070 0.00000 0.00001 0.00055 0.00001 71 4YY -0.00551 0.00000 -0.00030 -0.00379 0.00001 72 4ZZ 0.00765 0.00000 0.00035 0.00252 -0.00005 73 4XY -0.00000 0.00019 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00160 -0.00000 0.00000 -0.00000 75 4YZ 0.00128 0.00000 0.00054 0.00042 -0.00002 76 6 O 1S 0.00002 -0.00000 -0.00004 -0.00005 -0.00000 77 2S -0.00047 0.00000 0.00083 0.00035 0.00000 78 2PX -0.00000 -0.00058 0.00000 -0.00000 0.00000 79 2PY -0.00161 0.00000 -0.00063 -0.00270 0.00000 80 2PZ -0.00766 0.00000 0.00316 -0.00398 0.00000 81 3S -0.00091 0.00000 0.00116 0.00349 -0.00000 82 3PX -0.00000 -0.00353 0.00000 -0.00000 0.00000 83 3PY -0.00524 -0.00000 -0.00189 -0.00615 0.00002 84 3PZ -0.03284 -0.00000 0.00882 -0.00932 0.00002 85 4XX 0.00007 -0.00000 -0.00006 0.00002 0.00000 86 4YY -0.00017 -0.00000 -0.00009 -0.00036 0.00000 87 4ZZ -0.00004 0.00000 0.00021 -0.00005 -0.00000 88 4XY 0.00000 0.00001 0.00000 -0.00000 0.00000 89 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 90 4YZ -0.00038 0.00000 0.00022 -0.00014 -0.00000 91 7 O 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00006 -0.00003 0.00000 93 2PX 0.00000 -0.00005 0.00000 0.00000 -0.00000 94 2PY 0.00000 0.00000 0.00007 -0.00005 0.00000 95 2PZ 0.00012 0.00000 0.00031 0.00002 -0.00000 96 3S 0.00007 0.00000 0.00075 -0.00010 -0.00000 97 3PX 0.00000 -0.00068 0.00000 0.00000 0.00000 98 3PY -0.00011 0.00000 0.00058 -0.00037 0.00000 99 3PZ 0.00144 0.00000 0.00272 0.00011 -0.00000 100 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 101 4YY -0.00000 0.00000 -0.00001 -0.00001 0.00000 102 4ZZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00002 0.00000 0.00003 0.00000 -0.00000 106 8 H 1S -0.00345 0.00000 -0.00244 -0.00012 0.00000 107 2S -0.00936 0.00000 -0.00688 -0.00150 0.00006 108 9 H 1S 0.04986 0.00000 0.01328 0.03051 -0.00069 109 2S 0.03088 0.00000 0.01212 0.02304 -0.00068 11 12 13 14 15 11 4YY 0.00117 12 4ZZ -0.00023 0.00129 13 4XY 0.00000 0.00000 0.00058 14 4XZ -0.00000 0.00000 0.00000 0.00035 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S -0.00024 0.00000 0.00000 0.00000 -0.00000 17 2S 0.00358 -0.00052 0.00000 -0.00000 0.00000 18 2PX 0.00000 0.00000 0.00188 0.00000 0.00000 19 2PY 0.00277 -0.00134 0.00000 -0.00000 0.00000 20 2PZ -0.00000 0.00000 0.00000 0.00000 0.00187 21 3S 0.00408 -0.00168 0.00000 -0.00000 -0.00000 22 3PX 0.00000 0.00000 0.00137 0.00000 0.00000 23 3PY 0.00164 -0.00194 -0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00055 25 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 26 4YY -0.00006 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00011 -0.00000 -0.00000 29 4XZ -0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00023 31 3 C 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00006 33 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 34 2PY 0.00005 0.00000 0.00000 0.00000 0.00011 35 2PZ 0.00007 0.00001 0.00000 0.00000 0.00011 36 3S 0.00009 0.00003 -0.00000 0.00000 0.00023 37 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 38 3PY 0.00006 -0.00013 0.00000 0.00000 0.00017 39 3PZ 0.00013 0.00002 -0.00000 0.00000 0.00008 40 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 41 4YY -0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 0.00001 46 4 O 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 0.00001 0.00000 0.00000 0.00000 50 2PZ -0.00000 0.00004 0.00000 0.00000 0.00001 51 3S 0.00004 -0.00001 0.00000 0.00000 -0.00004 52 3PX -0.00000 0.00000 -0.00001 0.00006 0.00000 53 3PY 0.00001 0.00011 -0.00000 0.00000 -0.00003 54 3PZ -0.00011 0.00064 -0.00000 0.00000 0.00013 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 0.00002 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00000 61 5 C 1S 0.00001 -0.00019 -0.00000 -0.00000 -0.00007 62 2S -0.00065 0.00304 0.00000 0.00000 0.00094 63 2PX -0.00000 0.00000 0.00009 0.00135 -0.00000 64 2PY 0.00004 0.00100 0.00000 0.00000 0.00030 65 2PZ -0.00137 0.00177 0.00000 -0.00000 0.00141 66 3S -0.00127 0.00212 0.00000 0.00000 0.00038 67 3PX -0.00000 -0.00000 0.00008 0.00070 -0.00000 68 3PY -0.00004 0.00014 0.00000 0.00000 -0.00015 69 3PZ -0.00022 0.00049 0.00000 -0.00000 0.00015 70 4XX 0.00000 -0.00005 -0.00000 -0.00000 -0.00002 71 4YY 0.00004 -0.00009 0.00000 0.00000 0.00001 72 4ZZ -0.00012 0.00013 0.00000 0.00000 -0.00010 73 4XY 0.00000 0.00000 0.00002 -0.00001 0.00000 74 4XZ 0.00000 0.00000 -0.00006 0.00003 -0.00000 75 4YZ 0.00000 -0.00008 0.00000 -0.00000 -0.00005 76 6 O 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 0.00001 -0.00000 0.00000 -0.00000 0.00002 80 2PZ 0.00002 -0.00000 0.00000 -0.00000 0.00002 81 3S 0.00006 -0.00001 -0.00000 0.00000 -0.00003 82 3PX 0.00000 -0.00000 0.00014 0.00009 -0.00000 83 3PY 0.00016 -0.00005 0.00000 -0.00000 0.00019 84 3PZ 0.00045 -0.00014 0.00000 -0.00000 0.00016 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 -0.00000 -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 0.00001 91 7 O 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 92 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 93 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 94 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 95 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 96 3S 0.00000 -0.00000 0.00000 -0.00000 0.00000 97 3PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 98 3PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 99 3PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 100 4XX 0.00000 0.00000 -0.00000 0.00000 -0.00000 101 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 103 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00006 107 2S -0.00024 0.00023 0.00000 0.00000 0.00024 108 9 H 1S -0.00056 0.00282 0.00000 0.00000 0.00307 109 2S -0.00075 0.00229 -0.00000 0.00000 0.00055 16 17 18 19 20 16 2 C 1S 2.05382 17 2S -0.01459 0.33633 18 2PX 0.00000 0.00000 0.31041 19 2PY 0.00000 0.00000 -0.00000 0.43596 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42625 21 3S -0.03555 0.25855 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12238 -0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00000 0.08022 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00000 0.08368 25 4XX -0.00091 -0.01118 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00315 0.00000 0.00000 0.00000 27 4ZZ -0.00166 0.00331 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 -0.00049 0.00000 -0.00031 -0.00222 32 2S -0.00049 0.01183 0.00000 0.00575 0.03837 33 2PX -0.00000 0.00000 0.01047 0.00000 0.00000 34 2PY -0.00023 0.00354 0.00000 -0.00124 0.01214 35 2PZ -0.00213 0.03345 0.00000 0.01472 0.07196 36 3S 0.00012 0.00798 -0.00000 0.00416 0.02683 37 3PX 0.00000 0.00000 0.00948 -0.00000 0.00000 38 3PY -0.00010 0.00159 -0.00000 0.00291 0.00408 39 3PZ 0.00070 -0.00091 0.00000 0.00026 0.00508 40 4XX 0.00000 -0.00021 0.00000 0.00000 -0.00040 41 4YY 0.00002 -0.00107 0.00000 0.00007 -0.00261 42 4ZZ -0.00024 0.00356 -0.00000 0.00153 0.00226 43 4XY -0.00000 -0.00000 0.00023 0.00000 0.00000 44 4XZ -0.00000 0.00000 0.00214 0.00000 0.00000 45 4YZ -0.00010 0.00128 0.00000 0.00037 0.00306 46 4 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 0.00000 -0.00000 -0.00012 48 2PX -0.00000 0.00000 -0.00005 0.00000 0.00000 49 2PY 0.00000 -0.00003 0.00000 0.00000 -0.00013 50 2PZ 0.00000 -0.00019 0.00000 0.00001 -0.00061 51 3S 0.00002 -0.00068 0.00000 -0.00003 -0.00256 52 3PX 0.00000 0.00000 -0.00154 0.00000 0.00000 53 3PY 0.00003 -0.00065 0.00000 -0.00010 -0.00190 54 3PZ 0.00017 -0.00443 0.00000 -0.00000 -0.00807 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 -0.00001 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ -0.00000 0.00001 0.00000 0.00000 0.00007 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00021 0.00000 -0.00048 -0.00022 63 2PX 0.00000 0.00000 0.00009 0.00000 0.00000 64 2PY 0.00000 -0.00036 0.00000 -0.00034 -0.00035 65 2PZ 0.00000 -0.00026 0.00000 -0.00081 -0.00007 66 3S 0.00006 -0.00174 0.00000 -0.00312 -0.00335 67 3PX 0.00000 0.00000 -0.00015 0.00000 0.00000 68 3PY 0.00003 -0.00012 0.00000 0.00214 -0.00086 69 3PZ 0.00004 -0.00126 0.00000 0.00006 -0.00143 70 4XX 0.00000 -0.00000 0.00000 -0.00001 0.00000 71 4YY -0.00000 0.00003 0.00000 0.00019 -0.00002 72 4ZZ -0.00000 0.00000 0.00000 -0.00005 0.00002 73 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 75 4YZ -0.00000 0.00003 0.00000 0.00018 0.00002 76 6 O 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 0.00000 0.00000 0.00003 0.00000 82 3PX -0.00000 0.00000 -0.00002 0.00000 0.00000 83 3PY -0.00000 0.00001 0.00000 0.00007 0.00000 84 3PZ -0.00000 0.00001 0.00000 0.00006 0.00000 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 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00002 0.00000 -0.00006 -0.00005 93 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2PY 0.00000 -0.00004 0.00000 -0.00009 -0.00015 95 2PZ 0.00000 -0.00010 0.00000 -0.00022 -0.00021 96 3S 0.00001 -0.00033 0.00000 -0.00176 -0.00012 97 3PX 0.00000 0.00000 -0.00045 0.00000 0.00000 98 3PY 0.00003 -0.00077 0.00000 -0.00132 -0.00140 99 3PZ 0.00011 -0.00269 0.00000 -0.00369 -0.00290 100 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00001 -0.00002 102 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00000 103 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00002 0.00005 106 8 H 1S -0.00215 0.03475 0.00000 0.02797 0.06939 107 2S -0.00160 0.01700 -0.00000 0.01637 0.03651 108 9 H 1S 0.00000 -0.00016 0.00000 -0.00051 -0.00011 109 2S 0.00017 -0.00268 0.00000 -0.00661 -0.00159 21 22 23 24 25 21 3S 0.45534 22 3PX 0.00000 0.15034 23 3PY 0.00000 -0.00000 0.06853 24 3PZ 0.00000 0.00000 0.00000 0.07045 25 4XX -0.00807 0.00000 0.00000 0.00000 0.00088 26 4YY -0.00433 0.00000 0.00000 0.00000 0.00010 27 4ZZ 0.00385 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 0.00070 0.00000 -0.00025 -0.00002 0.00000 32 2S 0.00202 0.00000 0.00179 0.00901 -0.00030 33 2PX 0.00000 0.01367 0.00000 0.00000 -0.00000 34 2PY 0.00534 0.00000 0.00419 0.00623 -0.00009 35 2PZ 0.03657 0.00000 0.00670 0.01492 -0.00075 36 3S -0.01430 0.00000 0.00132 0.00436 -0.00034 37 3PX -0.00000 0.01146 0.00000 0.00000 0.00000 38 3PY -0.00205 0.00000 0.00190 0.00075 -0.00010 39 3PZ -0.03702 0.00000 0.00216 -0.00083 -0.00027 40 4XX 0.00070 -0.00000 0.00001 0.00055 0.00001 41 4YY -0.00551 -0.00000 -0.00030 -0.00379 0.00001 42 4ZZ 0.00765 0.00000 0.00035 0.00252 -0.00005 43 4XY 0.00000 0.00019 0.00000 -0.00000 0.00000 44 4XZ 0.00000 0.00160 0.00000 0.00000 0.00000 45 4YZ 0.00128 0.00000 0.00054 0.00042 -0.00002 46 4 O 1S -0.00001 0.00000 -0.00001 -0.00002 -0.00000 47 2S 0.00008 0.00000 0.00030 0.00016 0.00000 48 2PX 0.00000 -0.00161 0.00000 0.00000 -0.00000 49 2PY -0.00121 0.00000 -0.00002 -0.00159 0.00000 50 2PZ -0.00620 0.00000 0.00118 -0.00576 -0.00000 51 3S 0.00030 0.00000 0.00065 -0.00208 0.00002 52 3PX 0.00000 -0.00736 0.00000 0.00000 0.00000 53 3PY -0.00593 0.00000 0.00066 -0.00508 0.00001 54 3PZ -0.02572 0.00000 0.00333 -0.01625 0.00000 55 4XX 0.00011 0.00000 -0.00004 0.00004 0.00000 56 4YY 0.00004 0.00000 -0.00000 -0.00008 0.00000 57 4ZZ -0.00058 0.00000 0.00009 -0.00009 -0.00000 58 4XY 0.00000 0.00002 0.00000 0.00000 -0.00000 59 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 60 4YZ -0.00003 0.00000 -0.00003 -0.00003 -0.00000 61 5 C 1S -0.00002 0.00000 0.00014 -0.00014 -0.00000 62 2S -0.00157 0.00000 -0.00375 0.00064 0.00000 63 2PX 0.00000 0.00036 0.00000 0.00000 0.00000 64 2PY -0.00420 0.00000 -0.00294 0.00083 -0.00000 65 2PZ -0.00028 0.00000 -0.00392 0.00074 -0.00000 66 3S -0.00074 0.00000 -0.00608 -0.00175 0.00005 67 3PX 0.00000 -0.00172 0.00000 0.00000 0.00000 68 3PY 0.00117 0.00000 0.00186 0.00031 -0.00001 69 3PZ 0.00357 0.00000 0.00522 -0.00017 -0.00001 70 4XX -0.00005 0.00000 -0.00012 -0.00003 0.00000 71 4YY 0.00011 0.00000 0.00130 -0.00043 -0.00000 72 4ZZ -0.00005 0.00000 -0.00087 0.00024 -0.00000 73 4XY 0.00000 0.00027 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00031 -0.00000 0.00000 0.00000 75 4YZ -0.00031 0.00000 -0.00023 -0.00005 -0.00000 76 6 O 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 77 2S 0.00001 -0.00000 0.00006 -0.00003 0.00000 78 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00007 -0.00005 0.00000 80 2PZ 0.00012 -0.00000 0.00031 0.00002 -0.00000 81 3S 0.00007 0.00000 0.00075 -0.00010 -0.00000 82 3PX 0.00000 -0.00068 0.00000 0.00000 0.00000 83 3PY -0.00011 0.00000 0.00058 -0.00037 0.00000 84 3PZ 0.00144 0.00000 0.00272 0.00011 -0.00000 85 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 4YY -0.00000 0.00000 -0.00001 -0.00001 0.00000 87 4ZZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 -0.00000 89 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00002 0.00000 0.00003 0.00000 -0.00000 91 7 O 1S 0.00002 0.00000 -0.00004 -0.00005 -0.00000 92 2S -0.00047 0.00000 0.00083 0.00035 0.00000 93 2PX 0.00000 -0.00058 0.00000 0.00000 0.00000 94 2PY -0.00161 0.00000 -0.00063 -0.00270 0.00000 95 2PZ -0.00766 0.00000 0.00316 -0.00398 0.00000 96 3S -0.00091 0.00000 0.00116 0.00349 -0.00000 97 3PX 0.00000 -0.00353 0.00000 0.00000 0.00000 98 3PY -0.00524 0.00000 -0.00189 -0.00615 0.00002 99 3PZ -0.03284 0.00000 0.00882 -0.00932 0.00002 100 4XX 0.00007 0.00000 -0.00006 0.00002 0.00000 101 4YY -0.00017 0.00000 -0.00009 -0.00036 0.00000 102 4ZZ -0.00004 0.00000 0.00021 -0.00005 -0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 105 4YZ -0.00038 0.00000 0.00022 -0.00014 -0.00000 106 8 H 1S 0.04986 -0.00000 0.01328 0.03051 -0.00069 107 2S 0.03088 -0.00000 0.01212 0.02304 -0.00068 108 9 H 1S -0.00345 0.00000 -0.00244 -0.00012 0.00000 109 2S -0.00936 0.00000 -0.00688 -0.00150 0.00006 26 27 28 29 30 26 4YY 0.00117 27 4ZZ -0.00023 0.00129 28 4XY -0.00000 0.00000 0.00058 29 4XZ -0.00000 0.00000 0.00000 0.00035 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 31 3 C 1S 0.00001 -0.00019 0.00000 0.00000 -0.00007 32 2S -0.00065 0.00304 -0.00000 0.00000 0.00094 33 2PX 0.00000 0.00000 0.00009 0.00135 0.00000 34 2PY 0.00004 0.00100 0.00000 0.00000 0.00030 35 2PZ -0.00137 0.00177 0.00000 0.00000 0.00141 36 3S -0.00127 0.00212 -0.00000 0.00000 0.00038 37 3PX 0.00000 0.00000 0.00008 0.00070 0.00000 38 3PY -0.00004 0.00014 0.00000 0.00000 -0.00015 39 3PZ -0.00022 0.00049 0.00000 -0.00000 0.00015 40 4XX 0.00000 -0.00005 -0.00000 0.00000 -0.00002 41 4YY 0.00004 -0.00009 0.00000 -0.00000 0.00001 42 4ZZ -0.00012 0.00013 0.00000 0.00000 -0.00010 43 4XY 0.00000 0.00000 0.00002 -0.00001 -0.00000 44 4XZ -0.00000 0.00000 -0.00006 0.00003 0.00000 45 4YZ 0.00000 -0.00008 0.00000 -0.00000 -0.00005 46 4 O 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 0.00001 0.00000 0.00000 0.00000 50 2PZ -0.00000 0.00004 0.00000 0.00000 0.00001 51 3S 0.00004 -0.00001 0.00000 0.00000 -0.00004 52 3PX 0.00000 0.00000 -0.00001 0.00006 0.00000 53 3PY 0.00001 0.00011 0.00000 0.00000 -0.00003 54 3PZ -0.00011 0.00064 0.00000 0.00000 0.00013 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 0.00002 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00000 61 5 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 62 2S 0.00002 0.00000 0.00000 0.00000 0.00006 63 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 64 2PY 0.00005 0.00000 0.00000 0.00000 0.00011 65 2PZ 0.00007 0.00001 0.00000 0.00000 0.00011 66 3S 0.00009 0.00003 0.00000 0.00000 0.00023 67 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 68 3PY 0.00006 -0.00013 0.00000 0.00000 0.00017 69 3PZ 0.00013 0.00002 0.00000 0.00000 0.00008 70 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 71 4YY -0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 0.00001 76 6 O 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 -0.00000 0.00000 -0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 83 3PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 84 3PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 O 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00001 -0.00000 0.00000 0.00000 0.00002 95 2PZ 0.00002 -0.00000 0.00000 0.00000 0.00002 96 3S 0.00006 -0.00001 0.00000 0.00000 -0.00003 97 3PX 0.00000 0.00000 0.00014 0.00009 0.00000 98 3PY 0.00016 -0.00005 0.00000 0.00000 0.00019 99 3PZ 0.00045 -0.00014 0.00000 -0.00000 0.00016 100 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 102 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 8 H 1S -0.00056 0.00282 0.00000 0.00000 0.00307 107 2S -0.00075 0.00229 -0.00000 0.00000 0.00055 108 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00006 109 2S -0.00024 0.00023 0.00000 0.00000 0.00024 31 32 33 34 35 31 3 C 1S 2.05118 32 2S -0.01641 0.37494 33 2PX 0.00000 0.00000 0.29968 34 2PY 0.00000 0.00000 0.00000 0.39951 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40270 36 3S -0.02286 0.19029 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.08898 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00129 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03209 40 4XX -0.00071 -0.01455 0.00000 0.00000 0.00000 41 4YY -0.00117 -0.00276 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00594 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 O 1S 0.00000 -0.00004 -0.00000 -0.00033 -0.00023 47 2S -0.00002 0.00065 0.00000 0.00585 0.00496 48 2PX -0.00000 0.00000 0.00478 0.00000 0.00000 49 2PY -0.00021 0.01163 0.00000 0.01999 0.02140 50 2PZ -0.00012 0.00688 0.00000 0.01823 0.00498 51 3S 0.00028 -0.01108 0.00000 0.00701 0.00275 52 3PX -0.00000 0.00000 0.01199 0.00000 0.00000 53 3PY -0.00254 0.02260 0.00000 0.01396 0.02754 54 3PZ -0.00166 0.01515 0.00000 0.02563 -0.00105 55 4XX 0.00000 -0.00030 0.00000 -0.00048 -0.00005 56 4YY -0.00007 0.00113 -0.00000 -0.00138 0.00152 57 4ZZ -0.00005 0.00117 -0.00000 0.00280 0.00015 58 4XY 0.00000 0.00000 0.00075 -0.00000 0.00000 59 4XZ -0.00000 0.00000 0.00081 0.00000 -0.00000 60 4YZ -0.00020 0.00235 -0.00000 0.00248 0.00045 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 -0.00063 0.00000 63 2PX 0.00000 0.00000 -0.00005 0.00000 -0.00000 64 2PY 0.00000 -0.00063 0.00000 -0.00137 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00011 66 3S 0.00021 -0.00268 0.00000 -0.00459 -0.00000 67 3PX 0.00000 0.00000 -0.00065 0.00000 -0.00000 68 3PY 0.00068 -0.00508 0.00000 0.00438 -0.00000 69 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00124 70 4XX -0.00000 0.00000 0.00000 -0.00000 0.00000 71 4YY -0.00000 0.00009 0.00000 0.00037 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 -0.00003 0.00000 73 4XY 0.00000 0.00000 0.00004 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 -0.00004 76 6 O 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 0.00002 0.00000 82 3PX 0.00000 -0.00000 -0.00001 0.00000 0.00000 83 3PY -0.00000 0.00002 0.00000 0.00010 0.00000 84 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 O 1S 0.00000 -0.00014 0.00000 -0.00128 -0.00009 92 2S -0.00009 0.00197 0.00000 0.01999 0.00159 93 2PX 0.00000 0.00000 0.02350 0.00000 0.00000 94 2PY -0.00132 0.04092 0.00000 0.08202 0.00989 95 2PZ -0.00001 0.00002 0.00000 0.00896 0.00436 96 3S -0.00032 -0.01528 0.00000 0.00094 0.00001 97 3PX 0.00000 0.00000 0.05076 0.00000 0.00000 98 3PY -0.00817 0.06872 0.00000 0.04874 0.00901 99 3PZ 0.00014 -0.00177 0.00000 0.00921 0.00902 100 4XX 0.00001 -0.00059 0.00000 -0.00077 0.00001 101 4YY -0.00066 0.00748 0.00000 0.00802 0.00153 102 4ZZ 0.00002 -0.00064 0.00000 -0.00052 0.00007 103 4XY 0.00000 0.00000 0.00463 0.00000 0.00000 104 4XZ 0.00000 -0.00000 0.00022 0.00000 0.00000 105 4YZ -0.00005 0.00039 0.00000 0.00128 0.00194 106 8 H 1S 0.00000 -0.00011 -0.00000 0.00000 -0.00040 107 2S 0.00015 -0.00268 -0.00000 -0.00003 -0.00550 108 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00001 0.00019 0.00000 0.00021 0.00027 36 37 38 39 40 36 3S 0.18597 37 3PX 0.00000 0.08245 38 3PY 0.00000 0.00000 0.02581 39 3PZ 0.00000 0.00000 0.00000 0.05383 40 4XX -0.00637 0.00000 0.00000 0.00000 0.00151 41 4YY -0.00453 0.00000 0.00000 0.00000 -0.00020 42 4ZZ -0.00200 0.00000 0.00000 0.00000 0.00037 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 O 1S 0.00072 0.00000 0.00144 0.00010 0.00000 47 2S -0.01107 0.00000 -0.01910 -0.00215 -0.00010 48 2PX 0.00000 0.00800 -0.00000 0.00000 0.00000 49 2PY 0.00917 0.00000 0.00045 -0.00086 -0.00026 50 2PZ 0.00504 0.00000 0.00602 0.00195 -0.00016 51 3S -0.04745 0.00000 -0.04366 -0.01384 -0.00058 52 3PX 0.00000 0.01711 -0.00000 0.00000 -0.00000 53 3PY 0.01701 0.00000 -0.00003 -0.00322 -0.00138 54 3PZ 0.00970 0.00000 0.00871 0.00994 -0.00096 55 4XX -0.00009 -0.00000 0.00011 0.00059 0.00002 56 4YY 0.00127 0.00000 -0.00006 0.00099 -0.00002 57 4ZZ 0.00145 -0.00000 0.00179 -0.00037 -0.00002 58 4XY 0.00000 0.00042 0.00000 -0.00000 0.00000 59 4XZ 0.00000 0.00045 0.00000 -0.00000 0.00000 60 4YZ 0.00080 0.00000 0.00005 0.00006 -0.00006 61 5 C 1S 0.00021 0.00000 0.00068 0.00000 -0.00000 62 2S -0.00268 0.00000 -0.00508 0.00000 0.00000 63 2PX 0.00000 -0.00065 0.00000 -0.00000 0.00000 64 2PY -0.00459 0.00000 0.00438 -0.00000 -0.00000 65 2PZ -0.00000 -0.00000 -0.00000 -0.00124 0.00000 66 3S -0.00624 0.00000 -0.00496 0.00000 0.00012 67 3PX 0.00000 -0.00193 -0.00000 0.00000 0.00000 68 3PY -0.00496 -0.00000 0.00110 0.00000 0.00025 69 3PZ -0.00000 0.00000 -0.00000 -0.00007 -0.00000 70 4XX 0.00012 0.00000 0.00025 -0.00000 -0.00000 71 4YY 0.00028 0.00000 0.00022 -0.00000 -0.00000 72 4ZZ -0.00011 0.00000 0.00001 0.00000 0.00000 73 4XY 0.00000 0.00018 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 -0.00013 -0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 78 2PX -0.00000 -0.00001 0.00000 0.00000 0.00000 79 2PY 0.00006 0.00000 -0.00012 0.00000 0.00000 80 2PZ -0.00000 0.00000 -0.00002 0.00000 0.00000 81 3S -0.00017 -0.00000 0.00005 -0.00002 0.00000 82 3PX -0.00000 -0.00015 0.00000 0.00000 0.00000 83 3PY 0.00055 0.00000 -0.00066 0.00002 0.00000 84 3PZ -0.00006 0.00000 -0.00013 0.00008 0.00000 85 4XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 86 4YY 0.00001 -0.00000 -0.00003 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 O 1S 0.00143 0.00000 0.00106 -0.00004 0.00000 92 2S -0.02183 0.00000 -0.02063 0.00031 -0.00035 93 2PX 0.00000 0.02532 0.00000 0.00000 0.00000 94 2PY 0.02446 0.00000 -0.00230 0.00074 -0.00080 95 2PZ -0.00036 0.00000 0.00078 0.02341 -0.00007 96 3S -0.07283 0.00000 -0.03741 -0.00054 -0.00139 97 3PX 0.00000 0.05572 0.00000 -0.00000 0.00000 98 3PY 0.04721 0.00000 -0.00128 0.00097 -0.00284 99 3PZ -0.00202 -0.00000 0.00141 0.05510 -0.00027 100 4XX -0.00061 0.00000 0.00084 0.00010 0.00004 101 4YY 0.00570 0.00000 -0.00048 0.00019 -0.00019 102 4ZZ -0.00042 0.00000 0.00128 -0.00010 0.00002 103 4XY 0.00000 0.00189 0.00000 0.00000 0.00000 104 4XZ -0.00000 0.00009 0.00000 0.00000 0.00000 105 4YZ 0.00007 0.00000 0.00000 0.00119 -0.00002 106 8 H 1S -0.00169 -0.00000 0.00011 -0.00306 0.00000 107 2S -0.00662 -0.00000 0.00021 -0.00640 0.00004 108 9 H 1S 0.00015 0.00000 0.00001 0.00018 0.00000 109 2S 0.00169 0.00000 0.00035 0.00134 -0.00000 41 42 43 44 45 41 4YY 0.00415 42 4ZZ -0.00087 0.00290 43 4XY 0.00000 0.00000 0.00278 44 4XZ -0.00000 0.00000 -0.00000 0.00106 45 4YZ -0.00000 0.00000 0.00000 0.00000 0.00561 46 4 O 1S -0.00004 -0.00001 0.00000 0.00000 -0.00014 47 2S 0.00094 0.00021 0.00000 0.00000 0.00291 48 2PX 0.00000 -0.00000 0.00198 0.00089 -0.00000 49 2PY 0.00019 0.00023 0.00000 0.00000 0.00500 50 2PZ 0.00437 -0.00069 -0.00000 -0.00000 0.00117 51 3S 0.00245 0.00066 0.00000 0.00000 0.00423 52 3PX -0.00000 -0.00000 0.00349 0.00150 0.00000 53 3PY 0.00066 0.00001 0.00000 -0.00000 0.00207 54 3PZ 0.00675 -0.00205 0.00000 -0.00000 0.00002 55 4XX -0.00007 0.00002 -0.00000 0.00000 -0.00007 56 4YY -0.00005 0.00000 -0.00000 0.00000 -0.00015 57 4ZZ 0.00031 -0.00005 -0.00000 -0.00000 -0.00001 58 4XY -0.00000 0.00000 -0.00005 0.00000 -0.00000 59 4XZ -0.00000 -0.00000 0.00024 0.00004 -0.00000 60 4YZ -0.00009 0.00002 0.00000 0.00000 0.00018 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 62 2S 0.00009 -0.00001 0.00000 -0.00000 0.00000 63 2PX 0.00000 0.00000 0.00004 -0.00000 0.00000 64 2PY 0.00037 -0.00003 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.00004 66 3S 0.00028 -0.00011 -0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00018 -0.00000 -0.00000 68 3PY 0.00022 0.00001 -0.00000 -0.00000 0.00000 69 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00013 70 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00005 -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 0.00001 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 O 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 -0.00000 0.00000 -0.00000 -0.00000 82 3PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 83 3PY -0.00000 0.00000 0.00000 -0.00000 0.00000 84 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 O 1S -0.00049 0.00001 0.00000 0.00000 -0.00006 92 2S 0.00646 -0.00065 0.00000 0.00000 0.00068 93 2PX 0.00000 0.00000 0.00452 0.00010 0.00000 94 2PY 0.00050 -0.00141 0.00000 0.00000 0.00209 95 2PZ 0.00258 0.00041 0.00000 0.00000 0.00485 96 3S 0.01055 -0.00252 0.00000 -0.00000 0.00038 97 3PX 0.00000 0.00000 0.00523 0.00011 0.00000 98 3PY 0.00052 -0.00407 0.00000 -0.00000 0.00060 99 3PZ 0.00260 -0.00046 0.00000 0.00000 0.00641 100 4XX -0.00007 0.00002 0.00000 0.00000 -0.00001 101 4YY -0.00015 -0.00019 0.00000 0.00000 0.00017 102 4ZZ -0.00012 0.00004 0.00000 0.00000 0.00004 103 4XY 0.00000 0.00000 0.00057 0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 105 4YZ 0.00009 0.00003 0.00000 0.00000 0.00032 106 8 H 1S -0.00000 0.00004 0.00000 0.00000 0.00000 107 2S 0.00008 0.00020 0.00000 0.00000 0.00003 108 9 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 109 2S -0.00002 -0.00000 0.00000 0.00000 -0.00000 46 47 48 49 50 46 4 O 1S 2.07714 47 2S -0.04250 0.50987 48 2PX 0.00000 0.00000 0.76651 49 2PY 0.00000 0.00000 0.00000 0.53449 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.71408 51 3S -0.04388 0.48588 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.26594 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15035 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.22597 55 4XX -0.00038 -0.00619 0.00000 0.00000 0.00000 56 4YY -0.00061 0.00193 0.00000 0.00000 0.00000 57 4ZZ -0.00037 -0.00722 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 -0.00002 0.00000 -0.00021 -0.00012 62 2S -0.00004 0.00065 0.00000 0.01163 0.00688 63 2PX 0.00000 0.00000 0.00478 0.00000 0.00000 64 2PY -0.00033 0.00585 0.00000 0.01999 0.01823 65 2PZ -0.00023 0.00496 0.00000 0.02140 0.00498 66 3S 0.00072 -0.01107 0.00000 0.00917 0.00504 67 3PX 0.00000 0.00000 0.00800 0.00000 0.00000 68 3PY 0.00144 -0.01910 0.00000 0.00045 0.00602 69 3PZ 0.00010 -0.00215 0.00000 -0.00086 0.00195 70 4XX 0.00000 -0.00010 0.00000 -0.00026 -0.00016 71 4YY -0.00004 0.00094 0.00000 0.00019 0.00437 72 4ZZ -0.00001 0.00021 0.00000 0.00023 -0.00069 73 4XY 0.00000 0.00000 0.00198 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00089 0.00000 0.00000 75 4YZ -0.00014 0.00291 0.00000 0.00500 0.00117 76 6 O 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 -0.00001 -0.00000 80 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 81 3S 0.00001 -0.00018 0.00000 -0.00011 0.00016 82 3PX 0.00000 0.00000 -0.00044 -0.00000 0.00000 83 3PY 0.00003 -0.00075 -0.00000 -0.00167 0.00011 84 3PZ 0.00001 -0.00020 0.00000 -0.00068 0.00009 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 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 92 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 93 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00000 0.00000 -0.00001 -0.00000 95 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 96 3S 0.00001 -0.00018 0.00000 -0.00011 0.00016 97 3PX 0.00000 0.00000 -0.00044 0.00000 0.00000 98 3PY 0.00003 -0.00075 0.00000 -0.00167 0.00011 99 3PZ 0.00001 -0.00020 0.00000 -0.00068 0.00009 100 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 101 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 102 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00000 0.00001 0.00000 0.00003 0.00015 108 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00000 0.00001 0.00000 0.00003 0.00015 51 52 53 54 55 51 3S 0.86551 52 3PX 0.00000 0.36931 53 3PY 0.00000 0.00000 0.17284 54 3PZ 0.00000 0.00000 0.00000 0.28802 55 4XX -0.00935 0.00000 0.00000 0.00000 0.00077 56 4YY -0.00011 0.00000 0.00000 0.00000 0.00011 57 4ZZ -0.01569 0.00000 0.00000 0.00000 -0.00014 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 0.00028 0.00000 -0.00254 -0.00166 0.00000 62 2S -0.01108 0.00000 0.02260 0.01515 -0.00030 63 2PX 0.00000 0.01199 0.00000 0.00000 0.00000 64 2PY 0.00701 0.00000 0.01396 0.02563 -0.00048 65 2PZ 0.00275 0.00000 0.02754 -0.00105 -0.00005 66 3S -0.04745 0.00000 0.01701 0.00970 -0.00009 67 3PX 0.00000 0.01711 0.00000 0.00000 0.00000 68 3PY -0.04366 0.00000 -0.00003 0.00871 0.00011 69 3PZ -0.01384 0.00000 -0.00322 0.00994 0.00059 70 4XX -0.00058 0.00000 -0.00138 -0.00096 0.00002 71 4YY 0.00245 0.00000 0.00066 0.00675 -0.00007 72 4ZZ 0.00066 0.00000 0.00001 -0.00205 0.00002 73 4XY 0.00000 0.00349 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00150 0.00000 -0.00000 0.00000 75 4YZ 0.00423 0.00000 0.00207 0.00002 -0.00007 76 6 O 1S -0.00000 0.00000 0.00001 -0.00000 0.00000 77 2S 0.00003 0.00000 -0.00018 0.00003 -0.00000 78 2PX -0.00000 -0.00045 -0.00000 0.00000 -0.00000 79 2PY -0.00101 -0.00000 -0.00166 -0.00016 0.00000 80 2PZ -0.00050 0.00000 -0.00090 0.00015 0.00000 81 3S -0.00090 0.00000 -0.00020 0.00118 -0.00001 82 3PX 0.00000 -0.00438 -0.00000 0.00000 0.00000 83 3PY -0.00760 -0.00000 -0.00709 0.00017 0.00002 84 3PZ -0.00378 0.00000 -0.00477 0.00172 0.00003 85 4XX 0.00002 -0.00000 0.00000 -0.00001 0.00000 86 4YY -0.00011 -0.00000 -0.00002 -0.00007 0.00000 87 4ZZ 0.00006 -0.00000 0.00002 -0.00001 0.00000 88 4XY 0.00000 -0.00006 0.00000 -0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00000 -0.00000 0.00000 90 4YZ -0.00006 -0.00000 -0.00002 -0.00001 0.00000 91 7 O 1S -0.00000 0.00000 0.00001 -0.00000 0.00000 92 2S 0.00003 0.00000 -0.00018 0.00003 -0.00000 93 2PX 0.00000 -0.00045 0.00000 0.00000 0.00000 94 2PY -0.00101 0.00000 -0.00166 -0.00016 0.00000 95 2PZ -0.00050 0.00000 -0.00090 0.00015 0.00000 96 3S -0.00090 0.00000 -0.00020 0.00118 -0.00001 97 3PX 0.00000 -0.00438 0.00000 0.00000 0.00000 98 3PY -0.00760 0.00000 -0.00709 0.00017 0.00002 99 3PZ -0.00378 0.00000 -0.00477 0.00172 0.00003 100 4XX 0.00002 0.00000 0.00000 -0.00001 0.00000 101 4YY -0.00011 0.00000 -0.00002 -0.00007 0.00000 102 4ZZ 0.00006 0.00000 0.00002 -0.00001 0.00000 103 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00001 -0.00000 -0.00000 0.00000 105 4YZ -0.00006 0.00000 -0.00002 -0.00001 0.00000 106 8 H 1S 0.00000 0.00000 0.00001 0.00003 0.00000 107 2S 0.00005 0.00000 0.00032 0.00144 -0.00000 108 9 H 1S 0.00000 0.00000 0.00001 0.00003 0.00000 109 2S 0.00005 0.00000 0.00032 0.00144 -0.00000 56 57 58 59 60 56 4YY 0.00110 57 4ZZ -0.00012 0.00285 58 4XY 0.00000 -0.00000 0.00025 59 4XZ -0.00000 0.00000 0.00000 0.00217 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 61 5 C 1S -0.00007 -0.00005 0.00000 0.00000 -0.00020 62 2S 0.00113 0.00117 0.00000 0.00000 0.00235 63 2PX 0.00000 0.00000 0.00075 0.00081 0.00000 64 2PY -0.00138 0.00280 0.00000 0.00000 0.00248 65 2PZ 0.00152 0.00015 0.00000 -0.00000 0.00045 66 3S 0.00127 0.00145 0.00000 0.00000 0.00080 67 3PX 0.00000 0.00000 0.00042 0.00045 0.00000 68 3PY -0.00006 0.00179 0.00000 0.00000 0.00005 69 3PZ 0.00099 -0.00037 0.00000 -0.00000 0.00006 70 4XX -0.00002 -0.00002 0.00000 0.00000 -0.00006 71 4YY -0.00005 0.00031 0.00000 0.00000 -0.00009 72 4ZZ 0.00000 -0.00005 0.00000 -0.00000 0.00002 73 4XY 0.00000 0.00000 -0.00005 0.00024 0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00004 0.00000 75 4YZ -0.00015 -0.00001 0.00000 0.00000 0.00018 76 6 O 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 0.00002 -0.00000 0.00000 -0.00000 -0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 81 3S -0.00011 0.00004 0.00000 0.00000 -0.00001 82 3PX 0.00000 0.00000 0.00008 -0.00002 0.00000 83 3PY 0.00058 -0.00000 -0.00000 -0.00000 -0.00005 84 3PZ 0.00017 0.00001 0.00000 0.00000 0.00001 85 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 86 4YY 0.00001 -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 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 93 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 94 2PY 0.00002 -0.00000 0.00000 0.00000 -0.00000 95 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 96 3S -0.00011 0.00004 0.00000 0.00000 -0.00001 97 3PX 0.00000 0.00000 0.00008 -0.00002 0.00000 98 3PY 0.00058 -0.00000 0.00000 0.00000 -0.00005 99 3PZ 0.00017 0.00001 0.00000 0.00000 0.00001 100 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 101 4YY 0.00001 -0.00000 0.00000 0.00000 0.00000 102 4ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 105 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 106 8 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 107 2S -0.00000 0.00002 -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 61 62 63 64 65 61 5 C 1S 2.05118 62 2S -0.01641 0.37494 63 2PX 0.00000 0.00000 0.29968 64 2PY 0.00000 0.00000 -0.00000 0.39951 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40270 66 3S -0.02286 0.19029 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.08898 -0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00000 -0.00129 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03209 70 4XX -0.00071 -0.01455 0.00000 0.00000 0.00000 71 4YY -0.00117 -0.00276 0.00000 0.00000 0.00000 72 4ZZ -0.00110 -0.00594 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 O 1S 0.00000 -0.00014 0.00000 -0.00128 -0.00009 77 2S -0.00009 0.00197 0.00000 0.01999 0.00159 78 2PX 0.00000 0.00000 0.02350 0.00000 0.00000 79 2PY -0.00132 0.04092 0.00000 0.08202 0.00989 80 2PZ -0.00001 0.00002 0.00000 0.00896 0.00436 81 3S -0.00032 -0.01528 0.00000 0.00094 0.00001 82 3PX 0.00000 0.00000 0.05076 0.00000 0.00000 83 3PY -0.00817 0.06872 0.00000 0.04874 0.00901 84 3PZ 0.00014 -0.00177 0.00000 0.00921 0.00902 85 4XX 0.00001 -0.00059 0.00000 -0.00077 0.00001 86 4YY -0.00066 0.00748 0.00000 0.00802 0.00153 87 4ZZ 0.00002 -0.00064 0.00000 -0.00052 0.00007 88 4XY 0.00000 0.00000 0.00463 0.00000 0.00000 89 4XZ 0.00000 -0.00000 0.00022 0.00000 0.00000 90 4YZ -0.00005 0.00039 0.00000 0.00128 0.00194 91 7 O 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 92 2S -0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 94 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 96 3S 0.00000 -0.00001 0.00000 0.00002 0.00000 97 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 98 3PY -0.00000 0.00002 0.00000 0.00010 0.00000 99 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 100 4XX -0.00000 0.00000 0.00000 -0.00000 0.00000 101 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 102 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 106 8 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00001 0.00019 0.00000 0.00021 0.00027 108 9 H 1S 0.00000 -0.00011 0.00000 0.00000 -0.00040 109 2S 0.00015 -0.00268 0.00000 -0.00003 -0.00550 66 67 68 69 70 66 3S 0.18597 67 3PX 0.00000 0.08245 68 3PY 0.00000 -0.00000 0.02581 69 3PZ 0.00000 0.00000 0.00000 0.05383 70 4XX -0.00637 0.00000 0.00000 0.00000 0.00151 71 4YY -0.00453 0.00000 0.00000 0.00000 -0.00020 72 4ZZ -0.00200 0.00000 0.00000 0.00000 0.00037 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 O 1S 0.00143 0.00000 0.00106 -0.00004 0.00000 77 2S -0.02183 0.00000 -0.02063 0.00031 -0.00035 78 2PX 0.00000 0.02532 0.00000 0.00000 0.00000 79 2PY 0.02446 0.00000 -0.00230 0.00074 -0.00080 80 2PZ -0.00036 0.00000 0.00078 0.02341 -0.00007 81 3S -0.07283 0.00000 -0.03741 -0.00054 -0.00139 82 3PX 0.00000 0.05572 0.00000 0.00000 0.00000 83 3PY 0.04721 0.00000 -0.00128 0.00097 -0.00284 84 3PZ -0.00202 0.00000 0.00141 0.05510 -0.00027 85 4XX -0.00061 0.00000 0.00084 0.00010 0.00004 86 4YY 0.00570 0.00000 -0.00048 0.00019 -0.00019 87 4ZZ -0.00042 0.00000 0.00128 -0.00010 0.00002 88 4XY 0.00000 0.00189 -0.00000 -0.00000 0.00000 89 4XZ -0.00000 0.00009 0.00000 0.00000 0.00000 90 4YZ 0.00007 0.00000 0.00000 0.00119 -0.00002 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00003 -0.00000 -0.00000 93 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 94 2PY 0.00006 0.00000 -0.00012 0.00000 0.00000 95 2PZ -0.00000 0.00000 -0.00002 0.00000 0.00000 96 3S -0.00017 0.00000 0.00005 -0.00002 0.00000 97 3PX 0.00000 -0.00015 0.00000 -0.00000 0.00000 98 3PY 0.00055 0.00000 -0.00066 0.00002 0.00000 99 3PZ -0.00006 0.00000 -0.00013 0.00008 0.00000 100 4XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 101 4YY 0.00001 0.00000 -0.00003 0.00000 0.00000 102 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 103 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 105 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 106 8 H 1S 0.00015 0.00000 0.00001 0.00018 0.00000 107 2S 0.00169 -0.00000 0.00035 0.00134 -0.00000 108 9 H 1S -0.00169 0.00000 0.00011 -0.00306 0.00000 109 2S -0.00662 0.00000 0.00021 -0.00640 0.00004 71 72 73 74 75 71 4YY 0.00415 72 4ZZ -0.00087 0.00290 73 4XY -0.00000 0.00000 0.00278 74 4XZ -0.00000 0.00000 -0.00000 0.00106 75 4YZ -0.00000 0.00000 0.00000 0.00000 0.00561 76 6 O 1S -0.00049 0.00001 0.00000 0.00000 -0.00006 77 2S 0.00646 -0.00065 0.00000 -0.00000 0.00068 78 2PX 0.00000 0.00000 0.00452 0.00010 0.00000 79 2PY 0.00050 -0.00141 0.00000 0.00000 0.00209 80 2PZ 0.00258 0.00041 0.00000 0.00000 0.00485 81 3S 0.01055 -0.00252 0.00000 -0.00000 0.00038 82 3PX 0.00000 0.00000 0.00523 0.00011 -0.00000 83 3PY 0.00052 -0.00407 0.00000 -0.00000 0.00060 84 3PZ 0.00260 -0.00046 -0.00000 0.00000 0.00641 85 4XX -0.00007 0.00002 0.00000 0.00000 -0.00001 86 4YY -0.00015 -0.00019 0.00000 0.00000 0.00017 87 4ZZ -0.00012 0.00004 -0.00000 0.00000 0.00004 88 4XY 0.00000 0.00000 0.00057 0.00001 0.00000 89 4XZ -0.00000 0.00000 0.00004 0.00000 0.00000 90 4YZ 0.00009 0.00003 0.00000 0.00000 0.00032 91 7 O 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 92 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 94 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 97 3PX 0.00000 0.00000 -0.00000 0.00000 0.00000 98 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 101 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 105 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 106 8 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 107 2S -0.00002 -0.00000 0.00000 0.00000 -0.00000 108 9 H 1S -0.00000 0.00004 -0.00000 -0.00000 0.00000 109 2S 0.00008 0.00020 -0.00000 0.00000 0.00003 76 77 78 79 80 76 6 O 1S 2.07990 77 2S -0.04373 0.51902 78 2PX 0.00000 0.00000 0.56612 79 2PY 0.00000 0.00000 0.00000 0.57105 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.82327 81 3S -0.04273 0.47531 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.18720 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.15348 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.27245 85 4XX -0.00044 -0.00407 0.00000 0.00000 0.00000 86 4YY -0.00037 -0.00539 0.00000 0.00000 0.00000 87 4ZZ -0.00036 -0.00681 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 -0.00000 0.00000 95 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 96 3S -0.00000 -0.00000 0.00000 -0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 107 2S 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 0.00004 -0.00000 -0.00011 -0.00027 81 82 83 84 85 81 3S 0.79610 82 3PX 0.00000 0.24796 83 3PY 0.00000 0.00000 0.16545 84 3PZ 0.00000 0.00000 0.00000 0.35984 85 4XX -0.00530 0.00000 0.00000 0.00000 0.00036 86 4YY -0.01543 0.00000 0.00000 0.00000 -0.00005 87 4ZZ -0.00959 0.00000 0.00000 0.00000 0.00013 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 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00000 0.00000 -0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 96 3S 0.00000 0.00000 -0.00000 -0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00000 0.00000 -0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 -0.00000 101 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 102 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 107 2S -0.00000 -0.00000 -0.00002 -0.00003 0.00000 108 9 H 1S -0.00005 -0.00000 -0.00003 -0.00018 0.00000 109 2S 0.00011 -0.00000 -0.00062 -0.00132 0.00001 86 87 88 89 90 86 4YY 0.00301 87 4ZZ -0.00006 0.00071 88 4XY 0.00000 0.00000 0.00198 89 4XZ 0.00000 0.00000 -0.00000 0.00011 90 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00162 91 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 93 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 96 3S -0.00000 -0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 -0.00000 0.00000 98 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 107 2S -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 -0.00002 0.00001 -0.00000 0.00000 -0.00004 91 92 93 94 95 91 7 O 1S 2.07990 92 2S -0.04373 0.51902 93 2PX 0.00000 0.00000 0.56612 94 2PY 0.00000 0.00000 -0.00000 0.57105 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.82327 96 3S -0.04273 0.47531 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.18720 -0.00000 0.00000 98 3PY 0.00000 0.00000 -0.00000 0.15348 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.27245 100 4XX -0.00044 -0.00407 0.00000 0.00000 0.00000 101 4YY -0.00037 -0.00539 0.00000 0.00000 0.00000 102 4ZZ -0.00036 -0.00681 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 107 2S -0.00000 0.00004 0.00000 -0.00011 -0.00027 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 96 97 98 99 100 96 3S 0.79610 97 3PX 0.00000 0.24796 98 3PY 0.00000 -0.00000 0.16545 99 3PZ 0.00000 0.00000 0.00000 0.35984 100 4XX -0.00530 0.00000 0.00000 0.00000 0.00036 101 4YY -0.01543 0.00000 0.00000 0.00000 -0.00005 102 4ZZ -0.00959 0.00000 0.00000 0.00000 0.00013 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00005 0.00000 -0.00003 -0.00018 0.00000 107 2S 0.00011 0.00000 -0.00062 -0.00132 0.00001 108 9 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 109 2S -0.00000 0.00000 -0.00002 -0.00003 0.00000 101 102 103 104 105 101 4YY 0.00301 102 4ZZ -0.00006 0.00071 103 4XY -0.00000 0.00000 0.00198 104 4XZ -0.00000 0.00000 -0.00000 0.00011 105 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00162 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 107 2S -0.00002 0.00001 0.00000 0.00000 -0.00004 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 106 107 108 109 106 8 H 1S 0.21021 107 2S 0.09151 0.10471 108 9 H 1S -0.00001 -0.00038 0.21021 109 2S -0.00038 -0.00078 0.09151 0.10471 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71868 3 2PX 0.52505 4 2PY 0.76157 5 2PZ 0.75938 6 3S 0.56930 7 3PX 0.40664 8 3PY 0.20803 9 3PZ 0.20753 10 4XX -0.02383 11 4YY -0.00012 12 4ZZ 0.01523 13 4XY 0.00431 14 4XZ 0.00260 15 4YZ 0.01146 16 2 C 1S 1.99192 17 2S 0.71868 18 2PX 0.52505 19 2PY 0.76157 20 2PZ 0.75938 21 3S 0.56930 22 3PX 0.40664 23 3PY 0.20803 24 3PZ 0.20753 25 4XX -0.02383 26 4YY -0.00012 27 4ZZ 0.01523 28 4XY 0.00431 29 4XZ 0.00260 30 4YZ 0.01146 31 3 C 1S 1.99207 32 2S 0.73157 33 2PX 0.51149 34 2PY 0.69102 35 2PZ 0.70037 36 3S 0.29883 37 3PX 0.29781 38 3PY -0.06659 39 3PZ 0.12698 40 4XX -0.02855 41 4YY 0.02152 42 4ZZ -0.00019 43 4XY 0.01977 44 4XZ 0.00779 45 4YZ 0.04251 46 4 O 1S 1.99235 47 2S 0.90653 48 2PX 1.05955 49 2PY 0.80748 50 2PZ 1.01337 51 3S 1.04758 52 3PX 0.67599 53 3PY 0.42183 54 3PZ 0.56268 55 4XX -0.01553 56 4YY 0.00991 57 4ZZ -0.00726 58 4XY 0.00270 59 4XZ 0.00525 60 4YZ 0.01382 61 5 C 1S 1.99207 62 2S 0.73157 63 2PX 0.51149 64 2PY 0.69102 65 2PZ 0.70037 66 3S 0.29883 67 3PX 0.29781 68 3PY -0.06659 69 3PZ 0.12698 70 4XX -0.02855 71 4YY 0.02152 72 4ZZ -0.00019 73 4XY 0.01977 74 4XZ 0.00779 75 4YZ 0.04251 76 6 O 1S 1.99260 77 2S 0.92230 78 2PX 0.80567 79 2PY 0.87113 80 2PZ 1.13061 81 3S 1.08204 82 3PX 0.53761 83 3PY 0.44517 84 3PZ 0.66491 85 4XX -0.01034 86 4YY 0.00225 87 4ZZ -0.01608 88 4XY 0.00904 89 4XZ 0.00050 90 4YZ 0.00658 91 7 O 1S 1.99260 92 2S 0.92230 93 2PX 0.80567 94 2PY 0.87113 95 2PZ 1.13061 96 3S 1.08204 97 3PX 0.53761 98 3PY 0.44517 99 3PZ 0.66491 100 4XX -0.01034 101 4YY 0.00225 102 4ZZ -0.01608 103 4XY 0.00904 104 4XZ 0.00050 105 4YZ 0.00658 106 8 H 1S 0.51789 107 2S 0.28588 108 9 H 1S 0.51789 109 2S 0.28588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255137 0.410008 -0.023297 -0.092588 0.349859 -0.075519 2 C 0.410008 5.255137 0.349859 -0.092588 -0.023297 0.005054 3 C -0.023297 0.349859 4.356007 0.215063 -0.035402 -0.000512 4 O -0.092588 -0.092588 0.215063 8.313906 0.215063 -0.033380 5 C 0.349859 -0.023297 -0.035402 0.215063 4.356007 0.505916 6 O -0.075519 0.005054 -0.000512 -0.033380 0.505916 8.044969 7 O 0.005054 -0.075519 0.505916 -0.033380 -0.000512 -0.000007 8 H -0.034889 0.363983 -0.025605 0.002067 0.004356 -0.000052 9 H 0.363983 -0.034889 0.004356 0.002067 -0.025605 -0.002487 7 8 9 1 C 0.005054 -0.034889 0.363983 2 C -0.075519 0.363983 -0.034889 3 C 0.505916 -0.025605 0.004356 4 O -0.033380 0.002067 0.002067 5 C -0.000512 0.004356 -0.025605 6 O -0.000007 -0.000052 -0.002487 7 O 8.044969 -0.002487 -0.000052 8 H -0.002487 0.497949 -0.001553 9 H -0.000052 -0.001553 0.497949 Mulliken charges: 1 1 C -0.157747 2 C -0.157747 3 C 0.653615 4 O -0.496230 5 C 0.653615 6 O -0.443983 7 O -0.443983 8 H 0.196230 9 H 0.196230 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038482 2 C 0.038482 3 C 0.653615 4 O -0.496230 5 C 0.653615 6 O -0.443983 7 O -0.443983 Electronic spatial extent (au): = 642.7525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.6674 Tot= 3.6674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1211 YY= -49.4806 ZZ= -34.9875 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4086 YY= -8.9508 ZZ= 5.5422 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.4008 XYY= 0.0000 XXY= -0.0000 XXZ= 3.8588 XZZ= 0.0000 YZZ= -0.0000 YYZ= -9.2528 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.7944 YYYY= -620.7829 ZZZZ= -175.5833 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -90.0441 XXZZ= -40.5601 YYZZ= -116.1726 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.684675035644D+02 E-N=-1.423892207826D+03 KE= 3.753633297103D+02 Symmetry A1 KE= 2.138405757755D+02 Symmetry A2 KE= 3.479027216784D+00 Symmetry B1 KE= 1.064509220698D+01 Symmetry B2 KE= 1.473986345111D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.248717 29.025729 2 (B2)--O -19.191292 29.028578 3 (A1)--O -19.191290 29.030873 4 (B2)--O -10.368670 15.891910 5 (A1)--O -10.368654 15.888387 6 (A1)--O -10.261156 15.876053 7 (B2)--O -10.260686 15.885212 8 (A1)--O -1.139207 2.400513 9 (B2)--O -1.055951 2.630034 10 (A1)--O -1.034227 2.767233 11 (A1)--O -0.850276 1.749847 12 (B2)--O -0.729467 2.116863 13 (B2)--O -0.641317 1.753306 14 (A1)--O -0.613750 1.553799 15 (A1)--O -0.516311 2.072779 16 (B1)--O -0.501970 1.506937 17 (B2)--O -0.492712 1.679732 18 (B2)--O -0.455555 2.218938 19 (A1)--O -0.452268 1.879943 20 (A1)--O -0.425695 2.285599 21 (A2)--O -0.412346 1.739514 22 (B1)--O -0.352285 2.199022 23 (B1)--O -0.314046 1.616587 24 (A1)--O -0.312277 2.389534 25 (B2)--O -0.307943 2.494744 26 (A2)--V -0.144555 1.878349 27 (B1)--V 0.004289 2.286672 28 (A2)--V 0.033659 1.788618 29 (A1)--V 0.064941 2.286649 30 (A1)--V 0.091489 1.775589 31 (B2)--V 0.115878 1.634173 32 (B2)--V 0.169629 1.923763 33 (A1)--V 0.228691 1.814502 34 (B2)--V 0.229519 2.445349 35 (A1)--V 0.316390 2.161808 36 (B2)--V 0.371826 1.992814 37 (B2)--V 0.401206 2.856619 38 (B1)--V 0.473253 1.995891 39 (A1)--V 0.486558 1.982592 40 (A1)--V 0.519864 2.131109 41 (B2)--V 0.543624 2.863006 42 (A2)--V 0.556250 2.080518 43 (B1)--V 0.559985 2.046582 44 (A1)--V 0.564703 2.357218 45 (B2)--V 0.569081 2.319495 46 (A1)--V 0.587047 2.818182 47 (A2)--V 0.631027 2.113950 48 (B2)--V 0.722750 2.542516 49 (A1)--V 0.745583 2.368760 50 (B2)--V 0.776525 2.650243 51 (A1)--V 0.817384 2.559288 52 (B2)--V 0.829404 2.274487 53 (B1)--V 0.898520 3.563180 54 (A1)--V 0.902305 2.102582 55 (A1)--V 0.920892 2.769932 56 (B2)--V 0.982737 2.610739 57 (A2)--V 0.994649 3.423205 58 (B1)--V 1.015003 3.343467 59 (B2)--V 1.028735 2.925982 60 (A1)--V 1.072663 2.869534 61 (A1)--V 1.102368 2.931778 62 (B2)--V 1.113865 2.621973 63 (B1)--V 1.290193 2.487587 64 (A2)--V 1.294780 2.482393 65 (B1)--V 1.322032 2.519509 66 (B2)--V 1.342108 2.889855 67 (A2)--V 1.371827 2.626817 68 (A1)--V 1.444974 3.208912 69 (B2)--V 1.448738 3.088254 70 (B1)--V 1.467441 2.677723 71 (A1)--V 1.569292 2.971706 72 (A1)--V 1.676210 2.885090 73 (A1)--V 1.713409 3.159121 74 (B2)--V 1.715617 3.175480 75 (B2)--V 1.745821 2.846318 76 (B1)--V 1.757773 2.816934 77 (A2)--V 1.778929 2.826146 78 (B2)--V 1.799602 3.128926 79 (A1)--V 1.836338 2.985984 80 (A1)--V 1.895870 3.226240 81 (A1)--V 1.916936 3.467911 82 (B1)--V 1.970122 3.288398 83 (B2)--V 2.015881 3.713100 84 (A2)--V 2.020389 3.298802 85 (A1)--V 2.042421 3.650452 86 (A2)--V 2.165652 3.431245 87 (B1)--V 2.187343 3.456412 88 (B2)--V 2.223993 4.004565 89 (A1)--V 2.323247 4.089395 90 (B2)--V 2.409752 4.231299 91 (A2)--V 2.439328 3.747297 92 (A2)--V 2.540549 3.833038 93 (B2)--V 2.555782 4.288975 94 (A1)--V 2.566023 4.849368 95 (B1)--V 2.603536 3.900694 96 (B2)--V 2.690190 4.682312 97 (A1)--V 2.792927 4.666150 98 (B2)--V 2.796088 4.760806 99 (A1)--V 2.843216 4.587169 100 (B2)--V 2.952307 4.932278 101 (A1)--V 3.016080 5.103555 102 (B2)--V 3.172416 4.931608 103 (A1)--V 3.848661 10.435264 104 (B2)--V 3.954299 10.005754 105 (A1)--V 4.021282 10.225270 106 (B2)--V 4.335449 10.628982 107 (A1)--V 4.358156 10.038631 108 (A1)--V 4.408772 11.760583 109 (B2)--V 4.639488 11.294450 Total kinetic energy from orbitals= 3.753633297103D+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: furan-2,5-quinone Storage needed: 36163 in NPA, 47947 in NBO ( 104857123 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99903 -10.12612 2 C 1 S Val( 2S) 1.04252 -0.28687 3 C 1 S Ryd( 3S) 0.00077 0.96730 4 C 1 S Ryd( 4S) 0.00004 4.12945 5 C 1 px Val( 2p) 0.93561 -0.17021 6 C 1 px Ryd( 3p) 0.00066 0.55907 7 C 1 py Val( 2p) 1.09084 -0.11801 8 C 1 py Ryd( 3p) 0.00422 0.68707 9 C 1 pz Val( 2p) 1.18339 -0.12991 10 C 1 pz Ryd( 3p) 0.00453 1.03057 11 C 1 dxy Ryd( 3d) 0.00063 1.80772 12 C 1 dxz Ryd( 3d) 0.00037 1.78929 13 C 1 dyz Ryd( 3d) 0.00080 2.24600 14 C 1 dx2y2 Ryd( 3d) 0.00039 2.25221 15 C 1 dz2 Ryd( 3d) 0.00095 2.33268 16 C 2 S Cor( 1S) 1.99903 -10.12612 17 C 2 S Val( 2S) 1.04252 -0.28687 18 C 2 S Ryd( 3S) 0.00077 0.96730 19 C 2 S Ryd( 4S) 0.00004 4.12945 20 C 2 px Val( 2p) 0.93561 -0.17021 21 C 2 px Ryd( 3p) 0.00066 0.55907 22 C 2 py Val( 2p) 1.09084 -0.11801 23 C 2 py Ryd( 3p) 0.00422 0.68707 24 C 2 pz Val( 2p) 1.18339 -0.12991 25 C 2 pz Ryd( 3p) 0.00453 1.03057 26 C 2 dxy Ryd( 3d) 0.00063 1.80772 27 C 2 dxz Ryd( 3d) 0.00037 1.78929 28 C 2 dyz Ryd( 3d) 0.00080 2.24600 29 C 2 dx2y2 Ryd( 3d) 0.00039 2.25221 30 C 2 dz2 Ryd( 3d) 0.00095 2.33268 31 C 3 S Cor( 1S) 1.99906 -10.26064 32 C 3 S Val( 2S) 0.81304 -0.23200 33 C 3 S Ryd( 3S) 0.00324 1.55332 34 C 3 S Ryd( 4S) 0.00034 3.02966 35 C 3 px Val( 2p) 0.80657 -0.17683 36 C 3 px Ryd( 3p) 0.00126 0.55037 37 C 3 py Val( 2p) 0.71805 -0.04287 38 C 3 py Ryd( 3p) 0.01418 0.78205 39 C 3 pz Val( 2p) 0.87358 -0.10506 40 C 3 pz Ryd( 3p) 0.00909 0.63242 41 C 3 dxy Ryd( 3d) 0.00228 2.14134 42 C 3 dxz Ryd( 3d) 0.00098 1.84287 43 C 3 dyz Ryd( 3d) 0.00347 2.47116 44 C 3 dx2y2 Ryd( 3d) 0.00119 2.54387 45 C 3 dz2 Ryd( 3d) 0.00144 2.31511 46 O 4 S Cor( 1S) 1.99972 -19.04918 47 O 4 S Val( 2S) 1.66503 -0.95057 48 O 4 S Ryd( 3S) 0.00140 1.91680 49 O 4 S Ryd( 4S) 0.00003 3.93920 50 O 4 px Val( 2p) 1.76485 -0.36162 51 O 4 px Ryd( 3p) 0.00073 0.98442 52 O 4 py Val( 2p) 1.36993 -0.35392 53 O 4 py Ryd( 3p) 0.00038 1.39742 54 O 4 pz Val( 2p) 1.72877 -0.38288 55 O 4 pz Ryd( 3p) 0.00133 1.11209 56 O 4 dxy Ryd( 3d) 0.00014 1.90592 57 O 4 dxz Ryd( 3d) 0.00267 1.83814 58 O 4 dyz Ryd( 3d) 0.00169 2.64913 59 O 4 dx2y2 Ryd( 3d) 0.00042 2.35154 60 O 4 dz2 Ryd( 3d) 0.00193 2.11270 61 C 5 S Cor( 1S) 1.99906 -10.26064 62 C 5 S Val( 2S) 0.81304 -0.23200 63 C 5 S Ryd( 3S) 0.00324 1.55332 64 C 5 S Ryd( 4S) 0.00034 3.02966 65 C 5 px Val( 2p) 0.80657 -0.17683 66 C 5 px Ryd( 3p) 0.00126 0.55037 67 C 5 py Val( 2p) 0.71805 -0.04287 68 C 5 py Ryd( 3p) 0.01418 0.78205 69 C 5 pz Val( 2p) 0.87358 -0.10506 70 C 5 pz Ryd( 3p) 0.00909 0.63242 71 C 5 dxy Ryd( 3d) 0.00228 2.14134 72 C 5 dxz Ryd( 3d) 0.00098 1.84287 73 C 5 dyz Ryd( 3d) 0.00347 2.47116 74 C 5 dx2y2 Ryd( 3d) 0.00119 2.54387 75 C 5 dz2 Ryd( 3d) 0.00144 2.31511 76 O 6 S Cor( 1S) 1.99983 -18.94837 77 O 6 S Val( 2S) 1.73902 -0.93742 78 O 6 S Ryd( 3S) 0.00082 1.99776 79 O 6 S Ryd( 4S) 0.00003 3.54494 80 O 6 px Val( 2p) 1.36288 -0.27555 81 O 6 px Ryd( 3p) 0.00065 0.97709 82 O 6 py Val( 2p) 1.51977 -0.31913 83 O 6 py Ryd( 3p) 0.00032 1.20304 84 O 6 pz Val( 2p) 1.85222 -0.29185 85 O 6 pz Ryd( 3p) 0.00118 1.10516 86 O 6 dxy Ryd( 3d) 0.00369 1.81789 87 O 6 dxz Ryd( 3d) 0.00022 1.77919 88 O 6 dyz Ryd( 3d) 0.00381 2.04532 89 O 6 dx2y2 Ryd( 3d) 0.00315 2.25398 90 O 6 dz2 Ryd( 3d) 0.00154 1.94438 91 O 7 S Cor( 1S) 1.99983 -18.94837 92 O 7 S Val( 2S) 1.73902 -0.93742 93 O 7 S Ryd( 3S) 0.00082 1.99776 94 O 7 S Ryd( 4S) 0.00003 3.54494 95 O 7 px Val( 2p) 1.36288 -0.27555 96 O 7 px Ryd( 3p) 0.00065 0.97709 97 O 7 py Val( 2p) 1.51977 -0.31913 98 O 7 py Ryd( 3p) 0.00032 1.20304 99 O 7 pz Val( 2p) 1.85222 -0.29185 100 O 7 pz Ryd( 3p) 0.00118 1.10516 101 O 7 dxy Ryd( 3d) 0.00369 1.81789 102 O 7 dxz Ryd( 3d) 0.00022 1.77919 103 O 7 dyz Ryd( 3d) 0.00381 2.04532 104 O 7 dx2y2 Ryd( 3d) 0.00315 2.25398 105 O 7 dz2 Ryd( 3d) 0.00154 1.94438 106 H 8 S Val( 1S) 0.72825 0.05584 107 H 8 S Ryd( 2S) 0.00061 0.51857 108 H 9 S Val( 1S) 0.72825 0.05584 109 H 9 S Ryd( 2S) 0.00061 0.51857 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.26475 1.99903 4.25236 0.01337 6.26475 C 2 -0.26475 1.99903 4.25236 0.01337 6.26475 C 3 0.75224 1.99906 3.21124 0.03746 5.24776 O 4 -0.53903 1.99972 6.52859 0.01072 8.53903 C 5 0.75224 1.99906 3.21124 0.03746 5.24776 O 6 -0.48912 1.99983 6.47388 0.01541 8.48912 O 7 -0.48912 1.99983 6.47388 0.01541 8.48912 H 8 0.27114 0.00000 0.72825 0.00061 0.72886 H 9 0.27114 0.00000 0.72825 0.00061 0.72886 ======================================================================= * Total * 0.00000 13.99554 35.86003 0.14443 50.00000 Natural Population -------------------------------------------------------- Core 13.99554 ( 99.9681% of 14) Valence 35.86003 ( 99.6112% of 36) Natural Minimal Basis 49.85557 ( 99.7111% of 50) Natural Rydberg Basis 0.14443 ( 0.2889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.21)3p( 0.01) C 2 [core]2S( 1.04)2p( 3.21)3p( 0.01) C 3 [core]2S( 0.81)2p( 2.40)3p( 0.02)3d( 0.01) O 4 [core]2S( 1.67)2p( 4.86)3d( 0.01) C 5 [core]2S( 0.81)2p( 2.40)3p( 0.02)3d( 0.01) O 6 [core]2S( 1.74)2p( 4.73)3d( 0.01) O 7 [core]2S( 1.74)2p( 4.73)3d( 0.01) H 8 1S( 0.73) H 9 1S( 0.73) 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 47.86793 2.13207 7 12 0 6 5 5 0.72 2(2) 1.90 47.86793 2.13207 7 12 0 6 5 5 0.72 3(1) 1.80 47.65919 2.34081 7 11 0 7 2 5 0.76 4(2) 1.80 48.10969 1.89031 7 11 0 7 2 5 0.72 5(3) 1.80 48.10969 1.89031 7 11 0 7 2 5 0.72 6(1) 1.70 48.96390 1.03610 7 12 0 6 0 4 0.11 7(2) 1.70 48.96390 1.03610 7 12 0 6 0 4 0.11 8(1) 1.60 48.96390 1.03610 7 12 0 6 0 4 0.11 9(2) 1.60 48.96390 1.03610 7 12 0 6 0 4 0.11 10(1) 1.50 48.96390 1.03610 7 12 0 6 0 4 0.11 11(2) 1.50 48.96390 1.03610 7 12 0 6 0 4 0.11 12(1) 1.70 48.96390 1.03610 7 12 0 6 0 4 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99556 ( 99.968% of 14) Valence Lewis 34.96834 ( 97.134% of 36) ================== ============================ Total Lewis 48.96390 ( 97.928% of 50) ----------------------------------------------------- Valence non-Lewis 0.94680 ( 1.894% of 50) Rydberg non-Lewis 0.08930 ( 0.179% of 50) ================== ============================ Total non-Lewis 1.03610 ( 2.072% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97996) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 31.48%)p 2.18( 68.48%)d 0.00( 0.04%) -0.0001 0.5610 -0.0092 0.0010 0.0000 0.0000 -0.8237 -0.0201 -0.0674 -0.0357 0.0000 0.0000 -0.0051 -0.0179 -0.0080 ( 50.00%) 0.7071* C 2 s( 31.48%)p 2.18( 68.48%)d 0.00( 0.04%) -0.0001 0.5610 -0.0092 0.0010 0.0000 0.0000 0.8237 0.0201 -0.0674 -0.0357 0.0000 0.0000 0.0051 -0.0179 -0.0080 2. (1.79078) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0178 0.0000 0.0000 0.0000 0.0000 -0.0240 0.0154 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0178 0.0000 0.0000 0.0000 0.0000 0.0240 0.0154 0.0000 0.0000 0.0000 3. (1.98888) BD ( 1) C 1 - C 5 ( 52.05%) 0.7214* C 1 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0001 0.5758 0.0003 0.0025 0.0000 0.0000 0.3304 0.0377 0.7464 -0.0103 0.0000 0.0000 0.0102 -0.0019 0.0229 ( 47.95%) 0.6925* C 5 s( 38.41%)p 1.60( 61.51%)d 0.00( 0.08%) 0.0001 0.6194 0.0199 0.0039 0.0000 0.0000 -0.2017 0.0240 -0.7575 -0.0105 0.0000 0.0000 0.0175 0.0053 0.0209 4. (1.98522) BD ( 1) C 1 - H 9 ( 63.66%) 0.7979* C 1 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) 0.0004 -0.5939 -0.0030 0.0029 0.0000 0.0000 -0.4580 -0.0018 0.6610 -0.0125 0.0000 0.0000 0.0157 0.0050 -0.0128 ( 36.34%) 0.6028* H 9 s(100.00%) -1.0000 -0.0019 5. (1.98888) BD ( 1) C 2 - C 3 ( 52.05%) 0.7214* C 2 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0001 -0.5758 -0.0003 -0.0025 0.0000 0.0000 0.3304 0.0377 -0.7464 0.0103 0.0000 0.0000 0.0102 0.0019 -0.0229 ( 47.95%) 0.6925* C 3 s( 38.41%)p 1.60( 61.51%)d 0.00( 0.08%) -0.0001 -0.6194 -0.0199 -0.0039 0.0000 0.0000 -0.2017 0.0240 0.7575 0.0105 0.0000 0.0000 0.0175 -0.0053 -0.0209 6. (1.98522) BD ( 1) C 2 - H 8 ( 63.66%) 0.7979* C 2 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) 0.0004 -0.5939 -0.0030 0.0029 0.0000 0.0000 0.4580 0.0018 0.6610 -0.0125 0.0000 0.0000 -0.0157 0.0050 -0.0128 ( 36.34%) 0.6028* H 8 s(100.00%) -1.0000 -0.0019 7. (1.98585) BD ( 1) C 3 - O 4 ( 31.41%) 0.5604* C 3 s( 26.80%)p 2.72( 72.94%)d 0.01( 0.26%) 0.0002 -0.5176 -0.0040 0.0056 0.0000 0.0000 -0.6191 0.0064 -0.5865 -0.0464 0.0000 0.0000 -0.0438 0.0262 0.0033 ( 68.59%) 0.8282* O 4 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.09%) 0.0002 -0.5306 0.0009 0.0004 0.0000 0.0000 0.7067 0.0065 0.4669 -0.0129 0.0000 0.0000 -0.0236 0.0108 -0.0139 8. (1.99573) BD ( 1) C 3 - O 7 ( 35.79%) 0.5982* C 3 s( 34.58%)p 1.89( 65.34%)d 0.00( 0.09%) -0.0002 0.5871 -0.0318 -0.0042 0.0000 0.0000 -0.7569 -0.0463 0.2786 0.0258 0.0000 0.0000 -0.0157 -0.0195 -0.0152 ( 64.21%) 0.8013* O 7 s( 34.34%)p 1.90( 65.35%)d 0.01( 0.31%) 0.0000 0.5859 -0.0135 -0.0008 0.0000 0.0000 0.8044 0.0058 -0.0805 0.0030 0.0000 0.0000 -0.0150 -0.0451 -0.0282 9. (1.94313) BD ( 2) C 3 - O 7 ( 33.66%) 0.5802* C 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0384 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0018 0.0000 0.0000 0.0000 ( 66.34%) 0.8145* O 7 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.9986 0.0098 0.0000 0.0000 0.0000 0.0000 0.0513 -0.0117 0.0000 0.0000 0.0000 10. (1.98585) BD ( 1) O 4 - C 5 ( 68.59%) 0.8282* O 4 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.09%) -0.0002 0.5306 -0.0009 -0.0004 0.0000 0.0000 0.7067 0.0065 -0.4669 0.0129 0.0000 0.0000 -0.0236 -0.0108 0.0139 ( 31.41%) 0.5604* C 5 s( 26.80%)p 2.72( 72.94%)d 0.01( 0.26%) -0.0002 0.5176 0.0040 -0.0056 0.0000 0.0000 -0.6191 0.0064 0.5865 0.0464 0.0000 0.0000 -0.0438 -0.0262 -0.0033 11. (1.99573) BD ( 1) C 5 - O 6 ( 35.79%) 0.5982* C 5 s( 34.58%)p 1.89( 65.34%)d 0.00( 0.09%) -0.0002 0.5871 -0.0318 -0.0042 0.0000 0.0000 0.7569 0.0463 0.2786 0.0258 0.0000 0.0000 0.0157 -0.0195 -0.0152 ( 64.21%) 0.8013* O 6 s( 34.34%)p 1.90( 65.35%)d 0.01( 0.31%) 0.0000 0.5859 -0.0135 -0.0008 0.0000 0.0000 -0.8044 -0.0058 -0.0805 0.0030 0.0000 0.0000 0.0150 -0.0451 -0.0282 12. (1.94313) BD ( 2) C 5 - O 6 ( 33.66%) 0.5802* C 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0384 0.0000 0.0000 0.0000 0.0000 0.0352 0.0018 0.0000 0.0000 0.0000 ( 66.34%) 0.8145* O 6 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.9986 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0513 -0.0117 0.0000 0.0000 0.0000 13. (1.99903) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 14. (1.99903) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 15. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 16. (1.99972) CR ( 1) O 4 s(100.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 17. (1.99907) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 18. (1.99982) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99982) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 20. (1.96856) LP ( 1) O 4 s( 43.65%)p 1.29( 56.29%)d 0.00( 0.06%) -0.0001 0.6606 -0.0034 0.0002 0.0000 0.0000 0.0000 -0.0000 0.7503 0.0021 0.0000 0.0000 0.0000 -0.0039 -0.0242 21. (1.76742) LP ( 2) O 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0381 0.0000 0.0000 0.0000 22. (1.98087) LP ( 1) O 6 s( 62.96%)p 0.59( 37.01%)d 0.00( 0.03%) -0.0004 0.7934 0.0057 0.0001 0.0000 0.0000 0.5509 -0.0004 0.2582 -0.0008 0.0000 0.0000 -0.0110 0.0132 0.0035 23. (1.85113) LP ( 2) O 6 s( 2.68%)p36.20( 97.12%)d 0.07( 0.20%) -0.0002 0.1638 0.0029 0.0009 -0.0000 -0.0000 0.2154 -0.0021 -0.9616 0.0056 -0.0000 -0.0000 0.0418 0.0064 0.0144 24. (1.98087) LP ( 1) O 7 s( 62.96%)p 0.59( 37.01%)d 0.00( 0.03%) -0.0004 0.7934 0.0057 0.0001 0.0000 0.0000 -0.5509 0.0004 0.2582 -0.0008 0.0000 0.0000 0.0110 0.0132 0.0035 25. (1.85113) LP ( 2) O 7 s( 2.68%)p36.20( 97.12%)d 0.07( 0.20%) -0.0002 0.1638 0.0029 0.0009 -0.0000 -0.0000 -0.2154 0.0021 -0.9616 0.0056 -0.0000 -0.0000 -0.0418 0.0064 0.0144 26. (0.00331) RY*( 1) C 1 s( 3.81%)p23.72( 90.49%)d 1.49( 5.70%) -0.0000 -0.0138 0.1948 0.0043 -0.0000 -0.0000 0.0311 -0.1163 -0.0138 -0.9435 -0.0000 -0.0000 0.2362 0.0335 0.0092 27. (0.00228) RY*( 2) C 1 s( 1.55%)p61.95( 96.00%)d 1.58( 2.45%) 0.0000 -0.0121 0.1213 -0.0253 0.0000 0.0000 -0.0295 0.9771 -0.0314 -0.0588 0.0000 0.0000 0.1477 -0.0129 0.0503 28. (0.00068) RY*( 3) C 1 s( 74.74%)p 0.02( 1.56%)d 0.32( 23.70%) 0.0000 0.0016 0.8643 0.0205 0.0000 0.0000 -0.0173 -0.0596 0.0073 0.1082 0.0000 0.0000 -0.3468 0.2028 0.2748 29. (0.00059) RY*( 4) C 1 s( 0.00%)p 1.00( 62.23%)d 0.61( 37.77%) 0.0000 0.0000 0.0000 0.0000 0.0196 0.7886 0.0000 0.0000 0.0000 0.0000 0.4789 0.3852 0.0000 0.0000 0.0000 30. (0.00015) RY*( 5) C 1 s( 17.98%)p 0.41( 7.32%)d 4.15( 74.70%) 0.0000 0.0201 0.4079 0.1142 0.0000 0.0000 0.0031 -0.1002 -0.0001 0.2513 0.0000 0.0000 0.6435 -0.0322 -0.5760 31. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 26.71%)d 2.74( 73.29%) 0.0000 0.0000 0.0000 0.0000 0.0115 -0.5167 0.0000 0.0000 0.0000 0.0000 0.8561 -0.0070 0.0000 0.0000 0.0000 32. (0.00003) RY*( 7) C 1 s( 0.00%)p 1.00( 11.14%)d 7.97( 88.86%) 33. (0.00002) RY*( 8) C 1 s( 98.96%)p 0.00( 0.23%)d 0.01( 0.80%) 34. (0.00002) RY*( 9) C 1 s( 3.00%)p 0.04( 0.12%)d32.25( 96.88%) 35. (0.00002) RY*(10) C 1 s( 0.03%)p99.99( 4.34%)d99.99( 95.63%) 36. (0.00331) RY*( 1) C 2 s( 3.81%)p23.72( 90.49%)d 1.49( 5.70%) -0.0000 -0.0138 0.1948 0.0043 -0.0000 -0.0000 -0.0311 0.1163 -0.0138 -0.9435 -0.0000 -0.0000 -0.2362 0.0335 0.0092 37. (0.00228) RY*( 2) C 2 s( 1.55%)p61.95( 96.00%)d 1.58( 2.45%) -0.0000 -0.0121 0.1213 -0.0253 -0.0000 -0.0000 0.0295 -0.9771 -0.0314 -0.0588 -0.0000 -0.0000 -0.1477 -0.0129 0.0503 38. (0.00068) RY*( 3) C 2 s( 74.74%)p 0.02( 1.56%)d 0.32( 23.70%) 0.0000 0.0016 0.8643 0.0205 0.0000 0.0000 0.0173 0.0596 0.0073 0.1082 0.0000 0.0000 0.3468 0.2028 0.2748 39. (0.00059) RY*( 4) C 2 s( 0.00%)p 1.00( 62.23%)d 0.61( 37.77%) 0.0000 0.0000 0.0000 0.0000 0.0196 0.7886 0.0000 0.0000 0.0000 0.0000 -0.4789 0.3852 0.0000 0.0000 0.0000 40. (0.00015) RY*( 5) C 2 s( 17.98%)p 0.41( 7.32%)d 4.15( 74.70%) 0.0000 0.0201 0.4079 0.1142 -0.0000 -0.0000 -0.0031 0.1002 -0.0001 0.2513 -0.0000 -0.0000 -0.6435 -0.0322 -0.5760 41. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 26.71%)d 2.74( 73.29%) 0.0000 0.0000 0.0000 0.0000 -0.0115 0.5167 0.0000 0.0000 0.0000 0.0000 0.8561 0.0070 0.0000 0.0000 0.0000 42. (0.00003) RY*( 7) C 2 s( 0.00%)p 1.00( 11.14%)d 7.97( 88.86%) 43. (0.00002) RY*( 8) C 2 s( 98.96%)p 0.00( 0.23%)d 0.01( 0.80%) 44. (0.00002) RY*( 9) C 2 s( 3.00%)p 0.04( 0.12%)d32.25( 96.88%) 45. (0.00002) RY*(10) C 2 s( 0.03%)p99.99( 4.34%)d99.99( 95.63%) 46. (0.01292) RY*( 1) C 3 s( 8.55%)p10.61( 90.77%)d 0.08( 0.68%) 0.0000 0.0505 0.2792 -0.0709 0.0000 0.0000 -0.0282 0.9150 0.0165 -0.2633 0.0000 0.0000 -0.0686 -0.0451 -0.0077 47. (0.01070) RY*( 2) C 3 s( 2.25%)p33.31( 74.90%)d10.16( 22.85%) 0.0000 0.0192 0.1458 0.0294 -0.0000 -0.0000 0.0194 -0.2929 0.0613 -0.8118 -0.0000 -0.0000 -0.3718 0.2135 0.2115 48. (0.00268) RY*( 3) C 3 s( 0.00%)p 1.00( 0.61%)d99.99( 99.39%) 0.0000 0.0000 0.0000 0.0000 0.0374 0.0683 0.0000 0.0000 0.0000 0.0000 0.9918 0.1010 0.0000 0.0000 0.0000 49. (0.00244) RY*( 4) C 3 s( 24.60%)p 0.26( 6.42%)d 2.80( 68.98%) -0.0000 -0.0011 0.4923 -0.0599 0.0000 0.0000 -0.0408 -0.1513 -0.0065 -0.1990 0.0000 0.0000 0.8169 -0.0123 0.1496 50. (0.00163) RY*( 5) C 3 s( 30.23%)p 0.70( 21.30%)d 1.60( 48.47%) 0.0000 -0.0044 0.5099 0.2057 0.0000 0.0000 -0.0161 -0.0043 0.0233 0.4606 0.0000 0.0000 -0.2688 0.3920 0.5088 51. (0.00108) RY*( 6) C 3 s( 0.00%)p 1.00( 12.44%)d 7.04( 87.56%) 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.3523 0.0000 0.0000 0.0000 0.0000 -0.0701 0.9331 0.0000 0.0000 0.0000 52. (0.00030) RY*( 7) C 3 s( 39.28%)p 0.13( 5.05%)d 1.42( 55.67%) -0.0000 -0.0147 0.6265 0.0074 -0.0000 -0.0000 0.0043 -0.2107 -0.0008 0.0780 -0.0000 -0.0000 -0.2923 -0.3363 -0.5985 53. (0.00022) RY*( 8) C 3 s( 81.29%)p 0.02( 1.62%)d 0.21( 17.09%) 0.0000 0.0147 -0.0653 0.8991 0.0000 0.0000 -0.0012 0.0811 0.0030 -0.0979 0.0000 0.0000 0.1558 0.2315 -0.3051 54. (0.00010) RY*( 9) C 3 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 0.0000 0.0000 0.0000 0.0000 0.0317 0.9326 0.0000 0.0000 0.0000 0.0000 -0.1005 0.3451 0.0000 0.0000 0.0000 55. (0.00001) RY*(10) C 3 s( 14.02%)p 0.01( 0.16%)d 6.12( 85.82%) 56. (0.00147) RY*( 1) O 4 s( 89.41%)p 0.12( 10.40%)d 0.00( 0.19%) -0.0000 -0.0020 0.9455 0.0123 0.0000 0.0000 -0.0000 -0.0000 0.0064 0.3225 0.0000 0.0000 0.0000 -0.0146 0.0409 57. (0.00091) RY*( 2) O 4 s( 8.12%)p 8.81( 71.51%)d 2.51( 20.37%) 0.0000 0.0171 0.2754 -0.0710 -0.0000 -0.0000 -0.0000 0.0000 0.0025 -0.8456 -0.0000 -0.0000 0.0000 0.2126 0.3981 58. (0.00073) RY*( 3) O 4 s( 0.00%)p 1.00( 98.58%)d 0.01( 1.42%) 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 0.0000 59. (0.00034) RY*( 4) O 4 s( 0.00%)p 1.00( 78.18%)d 0.28( 21.82%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0074 0.8841 0.0000 -0.0000 0.0000 0.0000 0.4672 0.0000 0.0000 60. (0.00014) RY*( 5) O 4 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 61. (0.00010) RY*( 6) O 4 s( 0.00%)p 1.00( 1.56%)d63.06( 98.44%) 62. (0.00009) RY*( 7) O 4 s( 27.86%)p 0.43( 11.89%)d 2.16( 60.26%) 63. (0.00003) RY*( 8) O 4 s( 6.07%)p 0.96( 5.83%)d14.52( 88.10%) 64. (0.00004) RY*( 9) O 4 s( 0.00%)p 1.00( 21.94%)d 3.56( 78.06%) 65. (0.00001) RY*(10) O 4 s( 68.59%)p 0.01( 0.45%)d 0.45( 30.96%) 66. (0.01292) RY*( 1) C 5 s( 8.55%)p10.61( 90.77%)d 0.08( 0.68%) 0.0000 0.0505 0.2792 -0.0709 -0.0000 -0.0000 0.0282 -0.9150 0.0165 -0.2633 -0.0000 -0.0000 0.0686 -0.0451 -0.0077 67. (0.01070) RY*( 2) C 5 s( 2.25%)p33.31( 74.90%)d10.16( 22.85%) 0.0000 0.0192 0.1458 0.0294 -0.0000 -0.0000 -0.0194 0.2929 0.0613 -0.8118 -0.0000 -0.0000 0.3718 0.2135 0.2115 68. (0.00268) RY*( 3) C 5 s( 0.00%)p 1.00( 0.61%)d99.99( 99.39%) 0.0000 0.0000 0.0000 0.0000 -0.0374 -0.0683 0.0000 0.0000 0.0000 0.0000 0.9918 -0.1010 0.0000 0.0000 0.0000 69. (0.00244) RY*( 4) C 5 s( 24.60%)p 0.26( 6.42%)d 2.80( 68.98%) -0.0000 -0.0011 0.4923 -0.0599 -0.0000 -0.0000 0.0408 0.1513 -0.0065 -0.1990 -0.0000 -0.0000 -0.8169 -0.0123 0.1496 70. (0.00163) RY*( 5) C 5 s( 30.23%)p 0.70( 21.30%)d 1.60( 48.47%) 0.0000 -0.0044 0.5099 0.2057 0.0000 0.0000 0.0161 0.0043 0.0233 0.4606 0.0000 0.0000 0.2688 0.3920 0.5088 71. (0.00108) RY*( 6) C 5 s( 0.00%)p 1.00( 12.44%)d 7.04( 87.56%) 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.3523 0.0000 0.0000 0.0000 0.0000 0.0701 0.9331 0.0000 0.0000 0.0000 72. (0.00030) RY*( 7) C 5 s( 39.28%)p 0.13( 5.05%)d 1.42( 55.67%) -0.0000 -0.0147 0.6265 0.0074 -0.0000 -0.0000 -0.0043 0.2107 -0.0008 0.0780 -0.0000 -0.0000 0.2923 -0.3363 -0.5985 73. (0.00022) RY*( 8) C 5 s( 81.29%)p 0.02( 1.62%)d 0.21( 17.09%) 0.0000 0.0147 -0.0653 0.8991 0.0000 0.0000 0.0012 -0.0811 0.0030 -0.0979 0.0000 0.0000 -0.1558 0.2315 -0.3051 74. (0.00010) RY*( 9) C 5 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 0.0000 0.0000 0.0000 0.0000 0.0317 0.9326 0.0000 0.0000 0.0000 0.0000 0.1005 0.3451 0.0000 0.0000 0.0000 75. (0.00001) RY*(10) C 5 s( 14.02%)p 0.01( 0.16%)d 6.12( 85.82%) 76. (0.00127) RY*( 1) O 6 s( 3.08%)p30.15( 92.71%)d 1.37( 4.22%) 0.0000 -0.0065 0.1546 0.0824 0.0000 0.0000 0.0108 -0.2413 0.0069 0.9320 0.0000 0.0000 0.0488 -0.1367 -0.1453 77. (0.00066) RY*( 2) O 6 s( 0.00%)p 1.00( 98.82%)d 0.01( 1.18%) 0.0000 0.0000 0.0000 0.0000 -0.0041 0.9941 0.0000 0.0000 0.0000 0.0000 0.1080 0.0130 0.0000 0.0000 0.0000 78. (0.00064) RY*( 3) O 6 s( 73.83%)p 0.33( 24.54%)d 0.02( 1.62%) 0.0000 0.0023 0.8581 -0.0453 0.0000 0.0000 -0.0086 0.4940 -0.0024 -0.0369 0.0000 0.0000 -0.0006 -0.0646 -0.1098 79. (0.00011) RY*( 4) O 6 s( 10.66%)p 1.12( 11.92%)d 7.26( 77.42%) -0.0000 -0.0172 0.0005 0.3260 -0.0000 -0.0000 0.0465 -0.2053 -0.0030 -0.2736 -0.0000 -0.0000 0.0793 -0.6574 -0.5794 80. (0.00006) RY*( 5) O 6 s( 30.39%)p 2.20( 66.87%)d 0.09( 2.74%) 81. (0.00004) RY*( 6) O 6 s( 0.15%)p 2.16( 0.33%)d99.99( 99.52%) 82. (0.00003) RY*( 7) O 6 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 83. (0.00000) RY*( 8) O 6 s( 0.00%)p 1.00( 1.19%)d83.06( 98.81%) 84. (0.00001) RY*( 9) O 6 s( 81.09%)p 0.04( 3.55%)d 0.19( 15.35%) 85. (0.00000) RY*(10) O 6 s( 0.82%)p 0.73( 0.60%)d99.99( 98.59%) 86. (0.00127) RY*( 1) O 7 s( 3.08%)p30.15( 92.71%)d 1.37( 4.22%) -0.0000 -0.0065 0.1546 0.0824 0.0000 0.0000 -0.0108 0.2413 0.0069 0.9320 0.0000 0.0000 -0.0488 -0.1367 -0.1453 87. (0.00066) RY*( 2) O 7 s( 0.00%)p 1.00( 98.82%)d 0.01( 1.18%) 0.0000 0.0000 0.0000 0.0000 -0.0041 0.9941 0.0000 0.0000 0.0000 0.0000 -0.1080 0.0130 0.0000 0.0000 0.0000 88. (0.00064) RY*( 3) O 7 s( 73.83%)p 0.33( 24.54%)d 0.02( 1.62%) -0.0000 0.0023 0.8581 -0.0453 0.0000 0.0000 0.0086 -0.4940 -0.0024 -0.0369 0.0000 0.0000 0.0006 -0.0646 -0.1098 89. (0.00011) RY*( 4) O 7 s( 10.66%)p 1.12( 11.92%)d 7.26( 77.42%) 0.0000 -0.0172 0.0005 0.3260 -0.0000 -0.0000 -0.0465 0.2053 -0.0030 -0.2736 -0.0000 -0.0000 -0.0793 -0.6574 -0.5794 90. (0.00006) RY*( 5) O 7 s( 30.39%)p 2.20( 66.87%)d 0.09( 2.74%) 91. (0.00004) RY*( 6) O 7 s( 0.15%)p 2.16( 0.33%)d99.99( 99.52%) 92. (0.00003) RY*( 7) O 7 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 93. (0.00000) RY*( 8) O 7 s( 0.00%)p 1.00( 1.19%)d83.06( 98.81%) 94. (0.00001) RY*( 9) O 7 s( 81.09%)p 0.04( 3.55%)d 0.19( 15.35%) 95. (0.00000) RY*(10) O 7 s( 0.82%)p 0.73( 0.60%)d99.99( 98.59%) 96. (0.00061) RY*( 1) H 8 s(100.00%) -0.0019 1.0000 97. (0.00061) RY*( 1) H 9 s(100.00%) -0.0019 1.0000 98. (0.01297) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 31.48%)p 2.18( 68.48%)d 0.00( 0.04%) -0.0001 0.5610 -0.0092 0.0010 0.0000 0.0000 -0.8237 -0.0201 -0.0674 -0.0357 0.0000 0.0000 -0.0051 -0.0179 -0.0080 ( 50.00%) -0.7071* C 2 s( 31.48%)p 2.18( 68.48%)d 0.00( 0.04%) -0.0001 0.5610 -0.0092 0.0010 0.0000 0.0000 0.8237 0.0201 -0.0674 -0.0357 0.0000 0.0000 0.0051 -0.0179 -0.0080 99. (0.08233) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0178 0.0000 0.0000 0.0000 0.0000 -0.0240 0.0154 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0178 0.0000 0.0000 0.0000 0.0000 0.0240 0.0154 0.0000 0.0000 0.0000 100. (0.04718) BD*( 1) C 1 - C 5 ( 47.95%) 0.6925* C 1 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0001 -0.5758 -0.0003 -0.0025 -0.0000 -0.0000 -0.3304 -0.0377 -0.7464 0.0103 -0.0000 -0.0000 -0.0102 0.0019 -0.0229 ( 52.05%) -0.7214* C 5 s( 38.41%)p 1.60( 61.51%)d 0.00( 0.08%) -0.0001 -0.6194 -0.0199 -0.0039 -0.0000 -0.0000 0.2017 -0.0240 0.7575 0.0105 -0.0000 -0.0000 -0.0175 -0.0053 -0.0209 101. (0.01076) BD*( 1) C 1 - H 9 ( 36.34%) 0.6028* C 1 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0004 0.5939 0.0030 -0.0029 -0.0000 -0.0000 0.4580 0.0018 -0.6610 0.0125 -0.0000 -0.0000 -0.0157 -0.0050 0.0128 ( 63.66%) -0.7979* H 9 s(100.00%) 1.0000 0.0019 102. (0.04718) BD*( 1) C 2 - C 3 ( 47.95%) 0.6925* C 2 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0001 0.5758 0.0003 0.0025 -0.0000 -0.0000 -0.3304 -0.0377 0.7464 -0.0103 -0.0000 -0.0000 -0.0102 -0.0019 0.0229 ( 52.05%) -0.7214* C 3 s( 38.41%)p 1.60( 61.51%)d 0.00( 0.08%) 0.0001 0.6194 0.0199 0.0039 -0.0000 -0.0000 0.2017 -0.0240 -0.7575 -0.0105 -0.0000 -0.0000 -0.0175 0.0053 0.0209 103. (0.01076) BD*( 1) C 2 - H 8 ( 36.34%) 0.6028* C 2 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0004 0.5939 0.0030 -0.0029 -0.0000 -0.0000 -0.4580 -0.0018 -0.6610 0.0125 -0.0000 -0.0000 0.0157 -0.0050 0.0128 ( 63.66%) -0.7979* H 8 s(100.00%) 1.0000 0.0019 104. (0.11954) BD*( 1) C 3 - O 4 ( 68.59%) 0.8282* C 3 s( 26.80%)p 2.72( 72.94%)d 0.01( 0.26%) 0.0002 -0.5176 -0.0040 0.0056 0.0000 0.0000 -0.6191 0.0064 -0.5865 -0.0464 0.0000 0.0000 -0.0438 0.0262 0.0033 ( 31.41%) -0.5604* O 4 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.09%) 0.0002 -0.5306 0.0009 0.0004 0.0000 0.0000 0.7067 0.0065 0.4669 -0.0129 0.0000 0.0000 -0.0236 0.0108 -0.0139 105. (0.01744) BD*( 1) C 3 - O 7 ( 64.21%) 0.8013* C 3 s( 34.58%)p 1.89( 65.34%)d 0.00( 0.09%) -0.0002 0.5871 -0.0318 -0.0042 0.0000 0.0000 -0.7569 -0.0463 0.2786 0.0258 0.0000 0.0000 -0.0157 -0.0195 -0.0152 ( 35.79%) -0.5982* O 7 s( 34.34%)p 1.90( 65.35%)d 0.01( 0.31%) 0.0000 0.5859 -0.0135 -0.0008 0.0000 0.0000 0.8044 0.0058 -0.0805 0.0030 0.0000 0.0000 -0.0150 -0.0451 -0.0282 106. (0.23083) BD*( 2) C 3 - O 7 ( 66.34%) 0.8145* C 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0384 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0018 0.0000 0.0000 0.0000 ( 33.66%) -0.5802* O 7 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.9986 0.0098 0.0000 0.0000 0.0000 0.0000 0.0513 -0.0117 0.0000 0.0000 0.0000 107. (0.11954) BD*( 1) O 4 - C 5 ( 31.41%) 0.5604* O 4 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.09%) 0.0002 -0.5306 0.0009 0.0004 -0.0000 -0.0000 -0.7067 -0.0065 0.4669 -0.0129 -0.0000 -0.0000 0.0236 0.0108 -0.0139 ( 68.59%) -0.8282* C 5 s( 26.80%)p 2.72( 72.94%)d 0.01( 0.26%) 0.0002 -0.5176 -0.0040 0.0056 -0.0000 -0.0000 0.6191 -0.0064 -0.5865 -0.0464 -0.0000 -0.0000 0.0438 0.0262 0.0033 108. (0.01744) BD*( 1) C 5 - O 6 ( 64.21%) 0.8013* C 5 s( 34.58%)p 1.89( 65.34%)d 0.00( 0.09%) -0.0002 0.5871 -0.0318 -0.0042 0.0000 0.0000 0.7569 0.0463 0.2786 0.0258 0.0000 0.0000 0.0157 -0.0195 -0.0152 ( 35.79%) -0.5982* O 6 s( 34.34%)p 1.90( 65.35%)d 0.01( 0.31%) 0.0000 0.5859 -0.0135 -0.0008 0.0000 0.0000 -0.8044 -0.0058 -0.0805 0.0030 0.0000 0.0000 0.0150 -0.0451 -0.0282 109. (0.23083) BD*( 2) C 5 - O 6 ( 66.34%) 0.8145* C 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0384 0.0000 0.0000 0.0000 0.0000 0.0352 0.0018 0.0000 0.0000 0.0000 ( 33.66%) -0.5802* O 6 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.9986 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0513 -0.0117 0.0000 0.0000 0.0000 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 90.0 270.0 97.0 270.0 7.0 97.0 90.0 7.0 2. BD ( 2) C 1 - C 2 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - C 5 18.0 90.0 26.6 90.0 8.6 167.0 270.0 5.0 4. BD ( 1) C 1 - H 9 150.0 90.0 144.7 90.0 5.3 -- -- -- 5. BD ( 1) C 2 - C 3 18.0 270.0 26.6 270.0 8.6 167.0 90.0 5.0 6. BD ( 1) C 2 - H 8 150.0 270.0 144.7 270.0 5.3 -- -- -- 7. BD ( 1) C 3 - O 4 54.0 90.0 44.1 90.0 9.9 122.5 270.0 3.5 8. BD ( 1) C 3 - O 7 78.0 270.0 69.2 270.0 8.8 95.5 90.0 6.5 9. BD ( 2) C 3 - O 7 78.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) O 4 - C 5 126.0 90.0 122.5 90.0 3.5 44.1 270.0 9.9 11. BD ( 1) C 5 - O 6 78.0 90.0 69.2 90.0 8.8 95.5 270.0 6.5 12. BD ( 2) C 5 - O 6 78.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 20. LP ( 1) O 4 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 1) O 6 -- -- 64.9 90.0 -- -- -- -- 23. LP ( 2) O 6 -- -- 167.4 90.0 -- -- -- -- 24. LP ( 1) O 7 -- -- 64.9 270.0 -- -- -- -- 25. LP ( 2) O 7 -- -- 167.4 270.0 -- -- -- -- 104. BD*( 1) C 3 - O 4 54.0 90.0 44.1 90.0 9.9 122.5 270.0 3.5 106. BD*( 2) C 3 - O 7 78.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 107. BD*( 1) O 4 - C 5 126.0 90.0 122.5 90.0 3.5 44.1 270.0 9.9 109. BD*( 2) C 5 - O 6 78.0 90.0 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 / 47. RY*( 2) C 3 0.86 1.82 0.035 1. BD ( 1) C 1 - C 2 / 67. RY*( 2) C 5 0.86 1.82 0.035 1. BD ( 1) C 1 - C 2 /101. BD*( 1) C 1 - H 9 0.83 1.14 0.027 1. BD ( 1) C 1 - C 2 /103. BD*( 1) C 2 - H 8 0.83 1.14 0.027 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 3 - O 4 0.88 0.94 0.026 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 3 - O 7 4.43 1.16 0.064 1. BD ( 1) C 1 - C 2 /107. BD*( 1) O 4 - C 5 0.88 0.94 0.026 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 5 - O 6 4.43 1.16 0.064 2. BD ( 2) C 1 - C 2 / 51. RY*( 6) C 3 0.85 1.99 0.039 2. BD ( 2) C 1 - C 2 / 71. RY*( 6) C 5 0.85 1.99 0.039 2. BD ( 2) C 1 - C 2 /106. BD*( 2) C 3 - O 7 29.51 0.25 0.078 2. BD ( 2) C 1 - C 2 /109. BD*( 2) C 5 - O 6 29.51 0.25 0.078 3. BD ( 1) C 1 - C 5 / 36. RY*( 1) C 2 2.01 1.90 0.055 3. BD ( 1) C 1 - C 5 / 76. RY*( 1) O 6 0.96 1.93 0.038 3. BD ( 1) C 1 - C 5 / 98. BD*( 1) C 1 - C 2 1.00 1.23 0.031 3. BD ( 1) C 1 - C 5 /101. BD*( 1) C 1 - H 9 0.74 1.18 0.026 3. BD ( 1) C 1 - C 5 /103. BD*( 1) C 2 - H 8 2.69 1.18 0.050 3. BD ( 1) C 1 - C 5 /105. BD*( 1) C 3 - O 7 0.59 1.21 0.024 3. BD ( 1) C 1 - C 5 /108. BD*( 1) C 5 - O 6 0.60 1.21 0.024 4. BD ( 1) C 1 - H 9 / 36. RY*( 1) C 2 0.67 1.74 0.031 4. BD ( 1) C 1 - H 9 / 66. RY*( 1) C 5 0.64 1.35 0.026 4. BD ( 1) C 1 - H 9 / 98. BD*( 1) C 1 - C 2 0.72 1.06 0.025 4. BD ( 1) C 1 - H 9 /100. BD*( 1) C 1 - C 5 0.81 1.03 0.026 4. BD ( 1) C 1 - H 9 /102. BD*( 1) C 2 - C 3 1.81 1.03 0.039 4. BD ( 1) C 1 - H 9 /107. BD*( 1) O 4 - C 5 2.57 0.82 0.042 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 2.01 1.90 0.055 5. BD ( 1) C 2 - C 3 / 86. RY*( 1) O 7 0.96 1.93 0.038 5. BD ( 1) C 2 - C 3 / 98. BD*( 1) C 1 - C 2 1.00 1.23 0.031 5. BD ( 1) C 2 - C 3 /101. BD*( 1) C 1 - H 9 2.69 1.18 0.050 5. BD ( 1) C 2 - C 3 /103. BD*( 1) C 2 - H 8 0.74 1.18 0.026 5. BD ( 1) C 2 - C 3 /105. BD*( 1) C 3 - O 7 0.60 1.21 0.024 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 5 - O 6 0.59 1.21 0.024 6. BD ( 1) C 2 - H 8 / 26. RY*( 1) C 1 0.67 1.74 0.031 6. BD ( 1) C 2 - H 8 / 46. RY*( 1) C 3 0.64 1.35 0.026 6. BD ( 1) C 2 - H 8 / 98. BD*( 1) C 1 - C 2 0.72 1.06 0.025 6. BD ( 1) C 2 - H 8 /100. BD*( 1) C 1 - C 5 1.81 1.03 0.039 6. BD ( 1) C 2 - H 8 /102. BD*( 1) C 2 - C 3 0.81 1.03 0.026 6. BD ( 1) C 2 - H 8 /104. BD*( 1) C 3 - O 4 2.57 0.82 0.042 7. BD ( 1) C 3 - O 4 / 67. RY*( 2) C 5 1.38 1.99 0.047 7. BD ( 1) C 3 - O 4 / 70. RY*( 5) C 5 0.69 2.59 0.038 7. BD ( 1) C 3 - O 4 /103. BD*( 1) C 2 - H 8 1.97 1.32 0.045 7. BD ( 1) C 3 - O 4 /108. BD*( 1) C 5 - O 6 4.71 1.34 0.071 8. BD ( 1) C 3 - O 7 / 46. RY*( 1) C 3 1.12 1.78 0.040 8. BD ( 1) C 3 - O 7 / 98. BD*( 1) C 1 - C 2 0.76 1.49 0.030 8. BD ( 1) C 3 - O 7 /102. BD*( 1) C 2 - C 3 0.68 1.46 0.028 8. BD ( 1) C 3 - O 7 /107. BD*( 1) O 4 - C 5 0.93 1.25 0.031 9. BD ( 2) C 3 - O 7 / 39. RY*( 4) C 2 0.71 1.44 0.029 9. BD ( 2) C 3 - O 7 / 99. BD*( 2) C 1 - C 2 8.32 0.36 0.049 10. BD ( 1) O 4 - C 5 / 47. RY*( 2) C 3 1.38 1.99 0.047 10. BD ( 1) O 4 - C 5 / 50. RY*( 5) C 3 0.69 2.59 0.038 10. BD ( 1) O 4 - C 5 /101. BD*( 1) C 1 - H 9 1.97 1.32 0.045 10. BD ( 1) O 4 - C 5 /105. BD*( 1) C 3 - O 7 4.71 1.34 0.071 11. BD ( 1) C 5 - O 6 / 66. RY*( 1) C 5 1.12 1.78 0.040 11. BD ( 1) C 5 - O 6 / 98. BD*( 1) C 1 - C 2 0.76 1.49 0.030 11. BD ( 1) C 5 - O 6 /100. BD*( 1) C 1 - C 5 0.68 1.46 0.028 11. BD ( 1) C 5 - O 6 /104. BD*( 1) C 3 - O 4 0.93 1.25 0.031 12. BD ( 2) C 5 - O 6 / 29. RY*( 4) C 1 0.71 1.44 0.029 12. BD ( 2) C 5 - O 6 / 99. BD*( 2) C 1 - C 2 8.32 0.36 0.049 13. CR ( 1) C 1 / 37. RY*( 2) C 2 1.72 10.90 0.122 13. CR ( 1) C 1 / 67. RY*( 2) C 5 1.57 11.23 0.119 13. CR ( 1) C 1 / 70. RY*( 5) C 5 0.67 11.83 0.079 13. CR ( 1) C 1 / 97. RY*( 1) H 9 0.61 10.64 0.072 13. CR ( 1) C 1 /103. BD*( 1) C 2 - H 8 0.58 10.55 0.070 13. CR ( 1) C 1 /108. BD*( 1) C 5 - O 6 0.76 10.58 0.080 14. CR ( 1) C 2 / 27. RY*( 2) C 1 1.72 10.90 0.122 14. CR ( 1) C 2 / 47. RY*( 2) C 3 1.57 11.23 0.119 14. CR ( 1) C 2 / 50. RY*( 5) C 3 0.67 11.83 0.079 14. CR ( 1) C 2 / 96. RY*( 1) H 8 0.61 10.64 0.072 14. CR ( 1) C 2 /101. BD*( 1) C 1 - H 9 0.58 10.55 0.070 14. CR ( 1) C 2 /105. BD*( 1) C 3 - O 7 0.76 10.58 0.080 15. CR ( 1) C 3 / 36. RY*( 1) C 2 1.27 11.41 0.107 15. CR ( 1) C 3 /102. BD*( 1) C 2 - C 3 1.29 10.70 0.106 15. CR ( 1) C 3 /103. BD*( 1) C 2 - H 8 0.92 10.69 0.089 15. CR ( 1) C 3 /104. BD*( 1) C 3 - O 4 1.09 10.49 0.099 15. CR ( 1) C 3 /107. BD*( 1) O 4 - C 5 0.63 10.49 0.075 16. CR ( 1) O 4 / 47. RY*( 2) C 3 1.68 20.15 0.165 16. CR ( 1) O 4 / 67. RY*( 2) C 5 1.68 20.15 0.165 16. CR ( 1) O 4 /105. BD*( 1) C 3 - O 7 0.54 19.50 0.092 16. CR ( 1) O 4 /108. BD*( 1) C 5 - O 6 0.54 19.50 0.092 17. CR ( 1) C 5 / 26. RY*( 1) C 1 1.27 11.41 0.107 17. CR ( 1) C 5 /100. BD*( 1) C 1 - C 5 1.29 10.70 0.106 17. CR ( 1) C 5 /101. BD*( 1) C 1 - H 9 0.92 10.69 0.089 17. CR ( 1) C 5 /104. BD*( 1) C 3 - O 4 0.63 10.49 0.075 17. CR ( 1) C 5 /107. BD*( 1) O 4 - C 5 1.09 10.49 0.099 18. CR ( 1) O 6 / 66. RY*( 1) C 5 4.81 19.71 0.276 18. CR ( 1) O 6 /107. BD*( 1) O 4 - C 5 1.38 19.18 0.150 19. CR ( 1) O 7 / 46. RY*( 1) C 3 4.81 19.71 0.276 19. CR ( 1) O 7 /104. BD*( 1) C 3 - O 4 1.38 19.18 0.150 20. LP ( 1) O 4 / 47. RY*( 2) C 3 2.23 1.74 0.056 20. LP ( 1) O 4 / 49. RY*( 4) C 3 0.58 2.78 0.036 20. LP ( 1) O 4 / 67. RY*( 2) C 5 2.23 1.74 0.056 20. LP ( 1) O 4 / 69. RY*( 4) C 5 0.58 2.78 0.036 20. LP ( 1) O 4 /100. BD*( 1) C 1 - C 5 3.31 1.08 0.054 20. LP ( 1) O 4 /102. BD*( 1) C 2 - C 3 3.31 1.08 0.054 21. LP ( 2) O 4 / 48. RY*( 3) C 3 1.43 2.48 0.057 21. LP ( 2) O 4 / 68. RY*( 3) C 5 1.43 2.48 0.057 21. LP ( 2) O 4 /106. BD*( 2) C 3 - O 7 37.14 0.31 0.095 21. LP ( 2) O 4 /109. BD*( 2) C 5 - O 6 37.14 0.31 0.095 22. LP ( 1) O 6 / 66. RY*( 1) C 5 13.38 1.51 0.127 22. LP ( 1) O 6 /100. BD*( 1) C 1 - C 5 2.66 1.19 0.050 22. LP ( 1) O 6 /107. BD*( 1) O 4 - C 5 2.59 0.97 0.046 23. LP ( 2) O 6 / 67. RY*( 2) C 5 1.94 1.41 0.048 23. LP ( 2) O 6 / 69. RY*( 4) C 5 0.88 2.46 0.043 23. LP ( 2) O 6 / 70. RY*( 5) C 5 0.87 2.01 0.039 23. LP ( 2) O 6 / 81. RY*( 6) O 6 0.52 2.35 0.032 23. LP ( 2) O 6 / 98. BD*( 1) C 1 - C 2 0.64 0.78 0.021 23. LP ( 2) O 6 /100. BD*( 1) C 1 - C 5 10.70 0.75 0.082 23. LP ( 2) O 6 /107. BD*( 1) O 4 - C 5 34.37 0.54 0.122 23. LP ( 2) O 6 /108. BD*( 1) C 5 - O 6 0.88 0.76 0.024 24. LP ( 1) O 7 / 46. RY*( 1) C 3 13.38 1.51 0.127 24. LP ( 1) O 7 /102. BD*( 1) C 2 - C 3 2.66 1.19 0.050 24. LP ( 1) O 7 /104. BD*( 1) C 3 - O 4 2.59 0.97 0.046 25. LP ( 2) O 7 / 47. RY*( 2) C 3 1.94 1.41 0.048 25. LP ( 2) O 7 / 49. RY*( 4) C 3 0.88 2.46 0.043 25. LP ( 2) O 7 / 50. RY*( 5) C 3 0.87 2.01 0.039 25. LP ( 2) O 7 / 91. RY*( 6) O 7 0.52 2.35 0.032 25. LP ( 2) O 7 / 98. BD*( 1) C 1 - C 2 0.64 0.78 0.021 25. LP ( 2) O 7 /102. BD*( 1) C 2 - C 3 10.70 0.75 0.082 25. LP ( 2) O 7 /104. BD*( 1) C 3 - O 4 34.37 0.54 0.122 25. LP ( 2) O 7 /105. BD*( 1) C 3 - O 7 0.88 0.76 0.024 104. BD*( 1) C 3 - O 4 / 47. RY*( 2) C 3 1.86 0.87 0.141 104. BD*( 1) C 3 - O 4 / 64. RY*( 9) O 4 0.66 2.01 0.133 104. BD*( 1) C 3 - O 4 / 98. BD*( 1) C 1 - C 2 1.28 0.24 0.061 104. BD*( 1) C 3 - O 4 /100. BD*( 1) C 1 - C 5 0.76 0.21 0.039 104. BD*( 1) C 3 - O 4 /103. BD*( 1) C 2 - H 8 1.32 0.20 0.057 104. BD*( 1) C 3 - O 4 /105. BD*( 1) C 3 - O 7 3.17 0.22 0.090 106. BD*( 2) C 3 - O 7 / 48. RY*( 3) C 3 0.99 2.17 0.121 106. BD*( 2) C 3 - O 7 / 54. RY*( 9) C 3 0.57 0.79 0.056 106. BD*( 2) C 3 - O 7 / 87. RY*( 2) O 7 0.61 1.06 0.067 106. BD*( 2) C 3 - O 7 / 99. BD*( 2) C 1 - C 2 43.34 0.02 0.071 107. BD*( 1) O 4 - C 5 / 64. RY*( 9) O 4 0.66 2.01 0.133 107. BD*( 1) O 4 - C 5 / 67. RY*( 2) C 5 1.86 0.87 0.141 107. BD*( 1) O 4 - C 5 / 98. BD*( 1) C 1 - C 2 1.28 0.24 0.061 107. BD*( 1) O 4 - C 5 /101. BD*( 1) C 1 - H 9 1.32 0.20 0.057 107. BD*( 1) O 4 - C 5 /102. BD*( 1) C 2 - C 3 0.76 0.21 0.039 107. BD*( 1) O 4 - C 5 /108. BD*( 1) C 5 - O 6 3.17 0.22 0.090 109. BD*( 2) C 5 - O 6 / 68. RY*( 3) C 5 0.99 2.17 0.121 109. BD*( 2) C 5 - O 6 / 74. RY*( 9) C 5 0.57 0.79 0.056 109. BD*( 2) C 5 - O 6 / 77. RY*( 2) O 6 0.61 1.06 0.067 109. BD*( 2) C 5 - O 6 / 99. BD*( 2) C 1 - C 2 43.34 0.02 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H2O3) 1. BD ( 1) C 1 - C 2 1.97996 -0.71404 105(v),108(v),104(v),107(v) 47(v),67(v),101(g),103(g) 2. BD ( 2) C 1 - C 2 1.79078 -0.30847 106(v),109(v),51(v),71(v) 3. BD ( 1) C 1 - C 5 1.98888 -0.75588 103(v),36(v),98(g),76(v) 101(g),108(g),105(r) 4. BD ( 1) C 1 - H 9 1.98522 -0.59139 107(v),102(v),100(g),98(g) 36(v),66(v) 5. BD ( 1) C 2 - C 3 1.98888 -0.75588 101(v),26(v),98(g),86(v) 103(g),105(g),108(r) 6. BD ( 1) C 2 - H 8 1.98522 -0.59139 104(v),100(v),102(g),98(g) 26(v),46(v) 7. BD ( 1) C 3 - O 4 1.98585 -0.88806 108(v),103(v),67(v),70(v) 8. BD ( 1) C 3 - O 7 1.99573 -1.01722 46(g),107(v),98(v),102(g) 9. BD ( 2) C 3 - O 7 1.94313 -0.39734 99(v),39(v) 10. BD ( 1) O 4 - C 5 1.98585 -0.88806 105(v),101(v),47(v),50(v) 11. BD ( 1) C 5 - O 6 1.99573 -1.01722 66(g),104(v),98(v),100(g) 12. BD ( 2) C 5 - O 6 1.94313 -0.39734 99(v),29(v) 13. CR ( 1) C 1 1.99903 -10.12668 37(v),67(v),108(v),70(v) 97(v),103(v) 14. CR ( 1) C 2 1.99903 -10.12668 27(v),47(v),105(v),50(v) 96(v),101(v) 15. CR ( 1) C 3 1.99907 -10.26085 102(g),36(v),104(g),103(v) 107(v) 16. CR ( 1) O 4 1.99972 -19.05024 47(v),67(v),105(v),108(v) 17. CR ( 1) C 5 1.99907 -10.26085 100(g),26(v),107(g),101(v) 104(v) 18. CR ( 1) O 6 1.99982 -18.94967 66(v),107(v) 19. CR ( 1) O 7 1.99982 -18.94967 46(v),104(v) 20. LP ( 1) O 4 1.96856 -0.63424 100(v),102(v),47(v),67(v) 49(v),69(v) 21. LP ( 2) O 4 1.76742 -0.36274 106(v),109(v),48(v),68(v) 22. LP ( 1) O 6 1.98087 -0.74503 66(v),107(v),100(v) 23. LP ( 2) O 6 1.85113 -0.30961 107(v),100(v),67(v),69(v) 108(g),70(v),98(r),81(g) 24. LP ( 1) O 7 1.98087 -0.74503 46(v),104(v),102(v) 25. LP ( 2) O 7 1.85113 -0.30961 104(v),102(v),47(v),49(v) 105(g),50(v),98(r),91(g) 26. RY*( 1) C 1 0.00331 1.14578 27. RY*( 2) C 1 0.00228 0.77015 28. RY*( 3) C 1 0.00068 1.24485 29. RY*( 4) C 1 0.00059 1.03938 30. RY*( 5) C 1 0.00015 1.89182 31. RY*( 6) C 1 0.00010 1.45004 32. RY*( 7) C 1 0.00003 1.66698 33. RY*( 8) C 1 0.00002 4.07886 34. RY*( 9) C 1 0.00002 2.26209 35. RY*( 10) C 1 0.00002 2.23471 36. RY*( 1) C 2 0.00331 1.14578 37. RY*( 2) C 2 0.00228 0.77015 38. RY*( 3) C 2 0.00068 1.24485 39. RY*( 4) C 2 0.00059 1.03938 40. RY*( 5) C 2 0.00015 1.89182 41. RY*( 6) C 2 0.00010 1.45004 42. RY*( 7) C 2 0.00003 1.66698 43. RY*( 8) C 2 0.00002 4.07886 44. RY*( 9) C 2 0.00002 2.26209 45. RY*( 10) C 2 0.00002 2.23471 46. RY*( 1) C 3 0.01292 0.76264 47. RY*( 2) C 3 0.01070 1.10272 48. RY*( 3) C 3 0.00268 2.11655 49. RY*( 4) C 3 0.00244 2.14672 50. RY*( 5) C 3 0.00163 1.69935 51. RY*( 6) C 3 0.00108 1.67958 52. RY*( 7) C 3 0.00030 2.09383 53. RY*( 8) C 3 0.00022 3.21049 54. RY*( 9) C 3 0.00010 0.73787 55. RY*( 10) C 3 0.00001 2.28032 56. RY*( 1) O 4 0.00147 1.97883 57. RY*( 2) O 4 0.00091 1.19320 58. RY*( 3) O 4 0.00073 0.98282 59. RY*( 4) O 4 0.00034 1.80078 60. RY*( 5) O 4 0.00014 1.90592 61. RY*( 6) O 4 0.00010 1.84087 62. RY*( 7) O 4 0.00009 2.71042 63. RY*( 8) O 4 0.00003 2.46046 64. RY*( 9) O 4 0.00004 2.24236 65. RY*( 10) O 4 0.00001 3.09089 66. RY*( 1) C 5 0.01292 0.76264 67. RY*( 2) C 5 0.01070 1.10272 68. RY*( 3) C 5 0.00268 2.11655 69. RY*( 4) C 5 0.00244 2.14672 70. RY*( 5) C 5 0.00163 1.69935 71. RY*( 6) C 5 0.00108 1.67958 72. RY*( 7) C 5 0.00030 2.09383 73. RY*( 8) C 5 0.00022 3.21049 74. RY*( 9) C 5 0.00010 0.73787 75. RY*( 10) C 5 0.00001 2.28032 76. RY*( 1) O 6 0.00127 1.17395 77. RY*( 2) O 6 0.00066 1.00142 78. RY*( 3) O 6 0.00064 2.36870 79. RY*( 4) O 6 0.00011 2.28580 80. RY*( 5) O 6 0.00006 1.10624 81. RY*( 6) O 6 0.00004 2.04020 82. RY*( 7) O 6 0.00003 1.78266 83. RY*( 8) O 6 0.00000 1.79118 84. RY*( 9) O 6 0.00001 3.31550 85. RY*( 10) O 6 0.00000 1.80423 86. RY*( 1) O 7 0.00127 1.17395 87. RY*( 2) O 7 0.00066 1.00142 88. RY*( 3) O 7 0.00064 2.36870 89. RY*( 4) O 7 0.00011 2.28580 90. RY*( 5) O 7 0.00006 1.10624 91. RY*( 6) O 7 0.00004 2.04020 92. RY*( 7) O 7 0.00003 1.78266 93. RY*( 8) O 7 0.00000 1.79118 94. RY*( 9) O 7 0.00001 3.31550 95. RY*( 10) O 7 0.00000 1.80423 96. RY*( 1) H 8 0.00061 0.51755 97. RY*( 1) H 9 0.00061 0.51755 98. BD*( 1) C 1 - C 2 0.01297 0.47008 99. BD*( 2) C 1 - C 2 0.08233 -0.03260 100. BD*( 1) C 1 - C 5 0.04718 0.44266 101. BD*( 1) C 1 - H 9 0.01076 0.42780 102. BD*( 1) C 2 - C 3 0.04718 0.44266 103. BD*( 1) C 2 - H 8 0.01076 0.42780 104. BD*( 1) C 3 - O 4 0.11954 0.22856 107(g),105(g),47(g),103(v) 98(v),64(g),100(v) 105. BD*( 1) C 3 - O 7 0.01744 0.44940 106. BD*( 2) C 3 - O 7 0.23083 -0.05557 109(r),99(v),48(g),87(g) 54(g) 107. BD*( 1) O 4 - C 5 0.11954 0.22856 104(g),108(g),67(g),101(v) 98(v),64(g),102(v) 108. BD*( 1) C 5 - O 6 0.01744 0.44940 109. BD*( 2) C 5 - O 6 0.23083 -0.05557 106(r),99(v),68(g),77(g) 74(g) ------------------------------- Total Lewis 48.96390 ( 97.9278%) Valence non-Lewis 0.94680 ( 1.8936%) Rydberg non-Lewis 0.08930 ( 0.1786%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C4H2O3\AVANAARTSEN\05-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\furan-2,5-quinone\\0,1\C\C,1,1.4245\C,2,1.4245,1,108.\O,3,1.4245,2,1 08.,1,0.,0\C,1,1.4245,2,108.,3,0.,0\O,5,1.275,1,120.,2,180.,0\O,3,1.27 5,2,120.,1,180.,0\H,2,1.09,1,120.,5,180.,0\H,1,1.09,2,120.,3,-180.,0\\ Version=ES64L-G16RevB.01\State=1-A1\HF=-379.2436339\RMSD=3.777e-09\Dip ole=-1.4428638,0.,0.\Quadrupole=4.1205185,2.5342153,-6.6547338,0.,0.,0 .\PG=C02V [C2(O1),SGV(C4H2O2)]\\@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 13.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 17:05:20 2019.