Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114021/Gau-10108.inp" -scrdir="/scratch/webmo-13362/114021/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10109. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------- C7H16 heptane ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 6 B11 5 A10 4 D9 0 H 5 B12 4 A11 3 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 3 D16 0 H 2 B19 1 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53203 B2 1.53407 B3 1.53401 B4 1.53401 B5 1.53407 B6 1.53203 B7 1.09613 B8 1.09705 B9 1.09705 B10 1.09936 B11 1.09936 B12 1.10036 B13 1.10036 B14 1.10029 B15 1.10029 B16 1.10036 B17 1.10036 B18 1.09936 B19 1.09936 B20 1.09613 B21 1.09705 B22 1.09705 A1 113.23436 A2 113.62686 A3 113.58035 A4 113.62686 A5 113.23436 A6 111.49005 A7 111.16027 A8 111.16027 A9 109.21464 A10 109.21464 A11 109.29909 A12 109.29909 A13 109.25429 A14 109.25429 A15 109.19183 A16 109.19183 A17 109.4543 A18 109.4543 A19 111.49005 A20 111.16027 A21 111.16027 D1 180. D2 180. D3 180. D4 180. D5 180. D6 -59.84121 D7 59.84121 D8 -57.76065 D9 57.76065 D10 -57.76746 D11 57.76746 D12 -57.75192 D13 57.75192 D14 -57.70813 D15 57.70813 D16 122.10567 D17 -122.10567 D18 180. D19 -59.84121 D20 59.84121 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 1.532034 3 6 0 1.409655 0.000000 2.137213 4 6 0 1.420163 0.000000 3.671186 5 6 0 2.830253 0.000000 4.275198 6 6 0 2.842007 0.000000 5.809222 7 6 0 4.254380 0.000000 6.402795 8 1 0 4.229410 0.000000 7.498639 9 1 0 4.818604 -0.884595 6.082377 10 1 0 4.818604 0.884595 6.082377 11 1 0 2.291006 0.878064 6.175262 12 1 0 2.291006 -0.878064 6.175262 13 1 0 3.382640 -0.878476 3.909233 14 1 0 3.382640 0.878476 3.909233 15 1 0 0.868404 0.878510 4.037806 16 1 0 0.868404 -0.878510 4.037806 17 1 0 1.961053 -0.878476 1.769761 18 1 0 1.961053 0.878476 1.769761 19 1 0 -0.550930 0.878064 1.898179 20 1 0 -0.550930 -0.878064 1.898179 21 1 0 -1.019927 0.000000 -0.401555 22 1 0 0.513995 0.884595 -0.396012 23 1 0 0.513995 -0.884595 -0.396012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532034 0.000000 3 C 2.560236 1.534069 0.000000 4 C 3.936302 2.567652 1.534009 0.000000 5 C 5.127148 3.941482 2.566920 1.534009 0.000000 6 C 6.467153 5.135304 3.941482 2.567652 1.534069 7 C 7.687362 6.467153 5.127148 3.936302 2.560236 8 H 8.609152 7.313569 6.057714 4.747764 3.514002 9 H 7.810043 6.686335 5.288455 4.259783 2.828771 10 H 7.810043 6.686335 5.288455 4.259783 2.828771 11 H 6.644815 5.251597 4.225353 2.792804 2.161487 12 H 6.644815 5.251597 4.225353 2.792804 2.161487 13 H 5.243670 4.226707 2.793644 2.163262 1.100355 14 H 5.243670 4.226707 2.793644 2.163262 1.100355 15 H 4.222533 2.793708 2.162634 1.100285 2.162634 16 H 4.222533 2.793708 2.162634 1.100285 2.162634 17 H 2.783793 2.161935 1.100355 2.163262 2.793644 18 H 2.783793 2.161935 1.100355 2.163262 2.793644 19 H 2.162777 1.099356 2.161487 2.792804 4.225353 20 H 2.162777 1.099356 2.161487 2.792804 4.225353 21 H 1.096128 2.186096 3.514002 4.747764 6.057714 22 H 1.097053 2.182672 2.828771 4.259783 5.288455 23 H 1.097053 2.182672 2.828771 4.259783 5.288455 6 7 8 9 10 6 C 0.000000 7 C 1.532034 0.000000 8 H 2.186096 1.096128 0.000000 9 H 2.182672 1.097053 1.770722 0.000000 10 H 2.182672 1.097053 1.770722 1.769190 0.000000 11 H 1.099356 2.162777 2.505940 3.082912 2.529312 12 H 1.099356 2.162777 2.505940 2.529312 3.082912 13 H 2.161935 2.783793 3.791118 2.604724 3.145309 14 H 2.161935 2.783793 3.791118 3.145309 2.604724 15 H 2.793708 4.222533 4.903621 4.784651 4.447964 16 H 2.793708 4.222533 4.903621 4.447964 4.784651 17 H 4.226707 5.243670 6.223922 5.173422 5.465590 18 H 4.226707 5.243670 6.223922 5.465590 5.173422 19 H 5.251597 6.644815 7.415375 7.031811 6.807308 20 H 5.251597 6.644815 7.415375 6.807308 7.031811 21 H 7.313569 8.609152 9.485178 8.769967 8.769967 22 H 6.686335 7.810043 8.769967 7.976792 7.778122 23 H 6.686335 7.810043 8.769967 7.778122 7.976792 11 12 13 14 15 11 H 0.000000 12 H 1.756128 0.000000 13 H 3.067896 2.515263 0.000000 14 H 2.515263 3.067896 1.756952 0.000000 15 H 2.567589 3.110959 3.070002 2.517521 0.000000 16 H 3.110959 2.567589 2.517521 3.070002 1.757020 17 H 4.754234 4.417840 2.568706 3.112094 3.070002 18 H 4.417840 4.754234 3.112094 2.568706 2.517521 19 H 5.135176 5.427156 4.754234 4.417840 2.567589 20 H 5.427156 5.135176 4.417840 4.754234 3.110959 21 H 7.415375 7.415375 6.223922 6.223922 4.903621 22 H 6.807308 7.031811 5.465590 5.173422 4.447964 23 H 7.031811 6.807308 5.173422 5.465590 4.784651 16 17 18 19 20 16 H 0.000000 17 H 2.517521 0.000000 18 H 3.070002 1.756952 0.000000 19 H 3.110959 3.067896 2.515264 0.000000 20 H 2.567589 2.515264 3.067896 1.756128 0.000000 21 H 4.903621 3.791118 3.791118 2.505940 2.505940 22 H 4.784651 3.145309 2.604724 2.529312 3.082912 23 H 4.447964 2.604724 3.145309 3.082912 2.529312 21 22 23 21 H 0.000000 22 H 1.770722 0.000000 23 H 1.770722 1.769190 0.000000 Stoichiometry C7H16 Framework group C2V[C2(C),SGV(C6H2),SGV'(H2),X(H12)] Deg. of freedom 19 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.843681 -0.353134 2 6 0 0.000000 2.567652 0.494732 3 6 0 0.000000 1.283460 -0.344446 4 6 0 0.000000 0.000000 0.495741 5 6 0 0.000000 -1.283460 -0.344446 6 6 0 0.000000 -2.567652 0.494732 7 6 0 0.000000 -3.843681 -0.353134 8 1 0 0.000000 -4.742589 0.274131 9 1 0 -0.884595 -3.889061 -1.000403 10 1 0 0.884595 -3.889061 -1.000403 11 1 0 0.878064 -2.567588 1.156235 12 1 0 -0.878064 -2.567588 1.156235 13 1 0 -0.878476 -1.284353 -1.007063 14 1 0 0.878476 -1.284353 -1.007063 15 1 0 0.878510 0.000000 1.158197 16 1 0 -0.878510 0.000000 1.158197 17 1 0 -0.878476 1.284353 -1.007063 18 1 0 0.878476 1.284353 -1.007063 19 1 0 0.878064 2.567588 1.156235 20 1 0 -0.878064 2.567588 1.156235 21 1 0 0.000000 4.742589 0.274131 22 1 0 0.884595 3.889061 -1.000403 23 1 0 -0.884595 3.889061 -1.000403 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0449426 0.7190934 0.6991001 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 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 **** 16 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 **** 17 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 **** 18 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 **** 19 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 **** 20 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 **** 21 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 **** 22 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 **** 23 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 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.3410173964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.58D-03 NBF= 51 19 23 44 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 51 19 23 44 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=56231962. 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) = -276.399231066 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17579 -10.17579 -10.17372 -10.17352 -10.17341 Alpha occ. eigenvalues -- -10.16982 -10.16982 -0.80181 -0.77262 -0.72624 Alpha occ. eigenvalues -- -0.66747 -0.60665 -0.57069 -0.57011 -0.47582 Alpha occ. eigenvalues -- -0.44990 -0.42701 -0.41923 -0.41196 -0.39553 Alpha occ. eigenvalues -- -0.37063 -0.36454 -0.35436 -0.33723 -0.33115 Alpha occ. eigenvalues -- -0.31973 -0.31860 -0.31637 -0.29940 Alpha virt. eigenvalues -- 0.09196 0.10163 0.11969 0.12262 0.12991 Alpha virt. eigenvalues -- 0.15285 0.15494 0.17002 0.17310 0.18738 Alpha virt. eigenvalues -- 0.18919 0.19524 0.19606 0.20205 0.20702 Alpha virt. eigenvalues -- 0.21098 0.22510 0.24236 0.24465 0.27806 Alpha virt. eigenvalues -- 0.29763 0.29854 0.48884 0.49250 0.51257 Alpha virt. eigenvalues -- 0.55295 0.55654 0.55808 0.56883 0.59588 Alpha virt. eigenvalues -- 0.61338 0.61871 0.64763 0.67381 0.70257 Alpha virt. eigenvalues -- 0.70428 0.73706 0.75097 0.79982 0.81930 Alpha virt. eigenvalues -- 0.82389 0.84586 0.85485 0.87783 0.88861 Alpha virt. eigenvalues -- 0.89828 0.91115 0.91472 0.94038 0.94061 Alpha virt. eigenvalues -- 0.94438 0.95343 0.95452 0.96347 0.98363 Alpha virt. eigenvalues -- 0.98424 0.99041 1.00195 1.04518 1.19272 Alpha virt. eigenvalues -- 1.27292 1.38014 1.39943 1.44568 1.45563 Alpha virt. eigenvalues -- 1.48453 1.50923 1.59664 1.60355 1.72813 Alpha virt. eigenvalues -- 1.73383 1.84572 1.88292 1.90224 1.91408 Alpha virt. eigenvalues -- 1.92798 1.94378 1.97039 1.97501 1.97592 Alpha virt. eigenvalues -- 2.02833 2.03137 2.04181 2.11331 2.11892 Alpha virt. eigenvalues -- 2.22131 2.26108 2.26883 2.28999 2.33633 Alpha virt. eigenvalues -- 2.34641 2.37967 2.42789 2.44146 2.46174 Alpha virt. eigenvalues -- 2.56802 2.60243 2.64324 2.68249 2.80616 Alpha virt. eigenvalues -- 2.84327 4.11389 4.17265 4.25713 4.33707 Alpha virt. eigenvalues -- 4.39838 4.47562 4.57739 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.17579 -10.17579 -10.17372 -10.17352 -10.17341 1 1 C 1S 0.01242 0.01236 -0.00114 -0.00146 0.00099 2 2S 0.00044 0.00041 -0.00024 -0.00015 0.00003 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00002 0.00005 0.00007 0.00008 -0.00004 5 2PZ -0.00007 -0.00006 0.00003 0.00002 0.00001 6 3S 0.00327 0.00328 0.00082 -0.00014 0.00039 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00125 -0.00139 -0.00049 0.00010 -0.00040 9 3PZ 0.00088 0.00078 -0.00011 -0.00035 -0.00006 10 4XX -0.00017 -0.00018 -0.00007 -0.00004 0.00003 11 4YY -0.00033 -0.00033 0.00000 -0.00001 0.00001 12 4ZZ -0.00029 -0.00030 -0.00004 0.00000 -0.00007 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 0.00013 0.00013 -0.00001 0.00003 -0.00002 16 2 C 1S 0.70132 0.70135 -0.02033 -0.03295 0.02520 17 2S 0.03542 0.03540 -0.00124 -0.00178 0.00152 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00004 0.00003 0.00011 -0.00001 0.00000 20 2PZ -0.00001 0.00000 0.00001 0.00009 -0.00008 21 3S -0.01431 -0.01404 0.00247 0.00367 -0.00424 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00028 0.00020 -0.00124 -0.00088 0.00166 24 3PZ 0.00097 0.00072 -0.00004 -0.00102 0.00110 25 4XX -0.00620 -0.00622 0.00008 0.00025 -0.00016 26 4YY -0.00637 -0.00637 0.00001 0.00009 -0.00009 27 4ZZ -0.00631 -0.00629 0.00003 0.00016 -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 -0.00004 -0.00002 -0.00006 -0.00014 0.00007 31 3 C 1S 0.03283 0.03213 0.41806 0.70145 -0.56327 32 2S 0.00151 0.00125 0.02086 0.03552 -0.02873 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00012 -0.00003 0.00011 -0.00006 0.00000 35 2PZ -0.00011 -0.00009 -0.00009 -0.00004 -0.00011 36 3S 0.00269 0.00408 -0.00452 -0.01433 0.01579 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00218 0.00088 -0.00172 0.00013 -0.00141 39 3PZ 0.00116 0.00113 0.00043 -0.00044 0.00219 40 4XX -0.00034 -0.00041 -0.00381 -0.00618 0.00493 41 4YY -0.00049 -0.00049 -0.00403 -0.00631 0.00498 42 4ZZ -0.00043 -0.00052 -0.00396 -0.00627 0.00490 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 -0.00007 -0.00013 0.00013 0.00001 0.00007 46 4 C 1S 0.00000 0.00181 0.79715 0.00000 0.59225 47 2S 0.00000 0.00005 0.04009 0.00000 0.03044 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00013 0.00000 0.00000 -0.00014 0.00000 50 2PZ 0.00000 -0.00006 0.00013 0.00000 -0.00016 51 3S 0.00000 -0.00078 -0.01220 0.00000 -0.01930 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00034 0.00000 0.00000 0.00304 0.00000 54 3PZ 0.00000 0.00100 -0.00030 0.00000 0.00282 55 4XX 0.00000 -0.00007 -0.00714 0.00000 -0.00509 56 4YY 0.00000 -0.00012 -0.00747 0.00000 -0.00507 57 4ZZ 0.00000 -0.00006 -0.00736 0.00000 -0.00501 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00000 0.00000 0.00021 0.00000 61 5 C 1S -0.03283 0.03213 0.41806 -0.70145 -0.56327 62 2S -0.00151 0.00125 0.02086 -0.03552 -0.02873 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00012 0.00003 -0.00011 -0.00006 0.00000 65 2PZ 0.00011 -0.00009 -0.00009 0.00004 -0.00011 66 3S -0.00269 0.00408 -0.00452 0.01433 0.01579 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00218 -0.00088 0.00172 0.00013 0.00141 69 3PZ -0.00116 0.00113 0.00043 0.00044 0.00219 70 4XX 0.00034 -0.00041 -0.00381 0.00618 0.00493 71 4YY 0.00049 -0.00049 -0.00403 0.00631 0.00498 72 4ZZ 0.00043 -0.00052 -0.00396 0.00627 0.00490 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 -0.00007 0.00013 -0.00013 0.00001 -0.00007 76 6 C 1S -0.70132 0.70135 -0.02033 0.03295 0.02520 77 2S -0.03542 0.03540 -0.00124 0.00178 0.00152 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00004 -0.00003 -0.00011 -0.00001 0.00000 80 2PZ 0.00001 0.00000 0.00001 -0.00009 -0.00008 81 3S 0.01431 -0.01404 0.00247 -0.00367 -0.00424 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00028 -0.00020 0.00124 -0.00088 -0.00166 84 3PZ -0.00097 0.00072 -0.00004 0.00102 0.00110 85 4XX 0.00620 -0.00622 0.00008 -0.00025 -0.00016 86 4YY 0.00637 -0.00637 0.00001 -0.00009 -0.00009 87 4ZZ 0.00631 -0.00629 0.00003 -0.00016 -0.00005 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 -0.00004 0.00002 0.00006 -0.00014 -0.00007 91 7 C 1S -0.01242 0.01236 -0.00114 0.00146 0.00099 92 2S -0.00044 0.00041 -0.00024 0.00015 0.00003 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00002 -0.00005 -0.00007 0.00008 0.00004 95 2PZ 0.00007 -0.00006 0.00003 -0.00002 0.00001 96 3S -0.00327 0.00328 0.00082 0.00014 0.00039 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00125 0.00139 0.00049 0.00010 0.00040 99 3PZ -0.00088 0.00078 -0.00011 0.00035 -0.00006 100 4XX 0.00017 -0.00018 -0.00007 0.00004 0.00003 101 4YY 0.00033 -0.00033 0.00000 0.00001 0.00001 102 4ZZ 0.00029 -0.00030 -0.00004 0.00000 -0.00007 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 0.00013 -0.00013 0.00001 0.00003 0.00002 106 8 H 1S 0.00012 -0.00010 -0.00002 0.00000 0.00003 107 2S 0.00014 -0.00003 0.00024 -0.00019 -0.00002 108 9 H 1S 0.00012 -0.00014 -0.00005 -0.00001 -0.00005 109 2S -0.00004 0.00002 -0.00015 0.00025 0.00008 110 10 H 1S 0.00012 -0.00014 -0.00005 -0.00001 -0.00005 111 2S -0.00004 0.00002 -0.00015 0.00025 0.00008 112 11 H 1S -0.00006 0.00005 -0.00010 0.00008 0.00015 113 2S -0.00201 0.00210 -0.00033 0.00004 -0.00009 114 12 H 1S -0.00006 0.00005 -0.00010 0.00008 0.00015 115 2S -0.00201 0.00210 -0.00033 0.00004 -0.00009 116 13 H 1S 0.00007 -0.00017 -0.00010 -0.00007 -0.00017 117 2S -0.00019 0.00009 0.00114 -0.00232 -0.00146 118 14 H 1S 0.00007 -0.00017 -0.00010 -0.00007 -0.00017 119 2S -0.00019 0.00009 0.00114 -0.00232 -0.00146 120 15 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00026 121 2S 0.00000 -0.00045 0.00245 0.00000 0.00169 122 16 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00026 123 2S 0.00000 -0.00045 0.00245 0.00000 0.00169 124 17 H 1S -0.00007 -0.00017 -0.00010 0.00007 -0.00017 125 2S 0.00019 0.00009 0.00114 0.00232 -0.00146 126 18 H 1S -0.00007 -0.00017 -0.00010 0.00007 -0.00017 127 2S 0.00019 0.00009 0.00114 0.00232 -0.00146 128 19 H 1S 0.00006 0.00005 -0.00010 -0.00008 0.00015 129 2S 0.00201 0.00210 -0.00033 -0.00004 -0.00009 130 20 H 1S 0.00006 0.00005 -0.00010 -0.00008 0.00015 131 2S 0.00201 0.00210 -0.00033 -0.00004 -0.00009 132 21 H 1S -0.00012 -0.00010 -0.00002 0.00000 0.00003 133 2S -0.00014 -0.00003 0.00024 0.00019 -0.00002 134 22 H 1S -0.00012 -0.00014 -0.00005 0.00001 -0.00005 135 2S 0.00004 0.00002 -0.00015 -0.00025 0.00008 136 23 H 1S -0.00012 -0.00014 -0.00005 0.00001 -0.00005 137 2S 0.00004 0.00002 -0.00015 -0.00025 0.00008 6 7 8 9 10 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.16982 -10.16982 -0.80181 -0.77262 -0.72624 1 1 C 1S 0.70200 0.70200 -0.04338 -0.07936 0.10126 2 2S 0.03535 0.03532 0.08149 0.15024 -0.19358 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 -0.00001 -0.02543 -0.03555 0.01840 5 2PZ -0.00004 -0.00004 0.01173 0.01856 -0.01515 6 3S -0.01239 -0.01212 0.06393 0.12237 -0.16989 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00079 0.00070 -0.00413 -0.00507 0.00080 9 3PZ -0.00027 -0.00020 0.00200 0.00279 -0.00135 10 4XX -0.00641 -0.00643 -0.00096 -0.00123 0.00048 11 4YY -0.00648 -0.00648 0.00226 0.00277 -0.00063 12 4ZZ -0.00644 -0.00644 0.00005 0.00011 -0.00019 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00006 0.00005 -0.00207 -0.00259 0.00081 16 2 C 1S -0.01263 -0.01259 -0.07632 -0.10494 0.06761 17 2S -0.00078 -0.00081 0.14414 0.19964 -0.12983 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00012 -0.00009 -0.02187 0.00108 -0.06548 20 2PZ 0.00010 0.00008 -0.02144 -0.02684 0.01409 21 3S 0.00321 0.00331 0.11038 0.15937 -0.11228 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00156 0.00124 -0.00477 0.00092 -0.01619 24 3PZ -0.00090 -0.00080 -0.00242 -0.00210 -0.00035 25 4XX 0.00005 0.00004 -0.00171 -0.00172 0.00047 26 4YY -0.00010 -0.00011 0.00230 0.00118 0.00137 27 4ZZ -0.00004 -0.00006 -0.00031 -0.00038 0.00012 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 0.00008 0.00010 0.00193 -0.00039 0.00605 31 3 C 1S 0.00084 0.00087 -0.09911 -0.07357 -0.04144 32 2S -0.00003 -0.00003 0.18682 0.13950 0.07979 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00010 -0.00008 -0.01163 0.04375 -0.08100 35 2PZ 0.00005 0.00005 0.02718 0.01801 0.00778 36 3S -0.00021 -0.00026 0.14327 0.11241 0.06768 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00067 0.00052 -0.00231 0.01094 -0.02041 39 3PZ -0.00059 -0.00052 0.00296 0.00135 0.00016 40 4XX -0.00004 -0.00005 -0.00221 -0.00121 -0.00022 41 4YY -0.00004 -0.00004 0.00309 0.00091 -0.00081 42 4ZZ -0.00005 -0.00003 -0.00049 -0.00038 -0.00010 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 0.00004 0.00002 -0.00111 0.00398 -0.00701 46 4 C 1S 0.00000 0.00033 -0.10702 0.00000 -0.10216 47 2S 0.00000 -0.00024 0.20183 0.00000 0.19606 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00006 0.00000 0.00000 0.06103 0.00000 50 2PZ 0.00000 -0.00002 -0.02939 0.00000 -0.01845 51 3S 0.00000 0.00184 0.15476 0.00000 0.16823 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00125 0.00000 0.00000 0.01429 0.00000 54 3PZ 0.00000 -0.00027 -0.00348 0.00000 0.00099 55 4XX 0.00000 -0.00009 -0.00237 0.00000 -0.00059 56 4YY 0.00000 0.00000 0.00333 0.00000 -0.00200 57 4ZZ 0.00000 -0.00008 -0.00050 0.00000 -0.00041 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 -0.00007 0.00000 0.00000 -0.00556 0.00000 61 5 C 1S -0.00084 0.00087 -0.09911 0.07357 -0.04144 62 2S 0.00003 -0.00003 0.18682 -0.13950 0.07979 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00010 0.00008 0.01163 0.04375 0.08100 65 2PZ -0.00005 0.00005 0.02718 -0.01801 0.00778 66 3S 0.00021 -0.00026 0.14327 -0.11241 0.06768 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00067 -0.00052 0.00231 0.01094 0.02041 69 3PZ 0.00059 -0.00052 0.00296 -0.00135 0.00016 70 4XX 0.00004 -0.00005 -0.00221 0.00121 -0.00022 71 4YY 0.00004 -0.00004 0.00309 -0.00091 -0.00081 72 4ZZ 0.00005 -0.00003 -0.00049 0.00038 -0.00010 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 0.00004 -0.00002 0.00111 0.00398 0.00701 76 6 C 1S 0.01263 -0.01259 -0.07632 0.10494 0.06761 77 2S 0.00078 -0.00081 0.14414 -0.19964 -0.12983 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00012 0.00009 0.02187 0.00108 0.06548 80 2PZ -0.00010 0.00008 -0.02144 0.02684 0.01409 81 3S -0.00321 0.00331 0.11038 -0.15937 -0.11228 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00156 -0.00124 0.00477 0.00092 0.01619 84 3PZ 0.00090 -0.00080 -0.00242 0.00210 -0.00035 85 4XX -0.00005 0.00004 -0.00171 0.00172 0.00047 86 4YY 0.00010 -0.00011 0.00230 -0.00118 0.00137 87 4ZZ 0.00004 -0.00006 -0.00031 0.00038 0.00012 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 0.00008 -0.00010 -0.00193 -0.00039 -0.00605 91 7 C 1S -0.70200 0.70200 -0.04338 0.07936 0.10126 92 2S -0.03535 0.03532 0.08149 -0.15024 -0.19358 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00001 0.00001 0.02543 -0.03555 -0.01840 95 2PZ 0.00004 -0.00004 0.01173 -0.01856 -0.01515 96 3S 0.01239 -0.01212 0.06393 -0.12237 -0.16989 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00079 -0.00070 0.00413 -0.00507 -0.00080 99 3PZ 0.00027 -0.00020 0.00200 -0.00279 -0.00135 100 4XX 0.00641 -0.00643 -0.00096 0.00123 0.00048 101 4YY 0.00648 -0.00648 0.00226 -0.00277 -0.00063 102 4ZZ 0.00644 -0.00644 0.00005 -0.00011 -0.00019 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 0.00006 -0.00005 0.00207 -0.00259 -0.00081 106 8 H 1S 0.00004 -0.00005 0.02068 -0.04172 -0.06256 107 2S -0.00181 0.00181 0.00306 -0.00736 -0.01458 108 9 H 1S 0.00001 -0.00001 0.02290 -0.04387 -0.06105 109 2S -0.00199 0.00198 0.00447 -0.00919 -0.01422 110 10 H 1S 0.00001 -0.00001 0.02290 -0.04387 -0.06105 111 2S -0.00199 0.00198 0.00447 -0.00919 -0.01422 112 11 H 1S 0.00009 -0.00012 0.04025 -0.05735 -0.03928 113 2S -0.00002 0.00000 0.00702 -0.01044 -0.00734 114 12 H 1S 0.00009 -0.00012 0.04025 -0.05735 -0.03928 115 2S -0.00002 0.00000 0.00702 -0.01044 -0.00734 116 13 H 1S 0.00003 -0.00004 0.05233 -0.04030 0.02433 117 2S 0.00026 -0.00018 0.00918 -0.00734 0.00498 118 14 H 1S 0.00003 -0.00004 0.05233 -0.04030 0.02433 119 2S 0.00026 -0.00018 0.00918 -0.00734 0.00498 120 15 H 1S 0.00000 -0.00009 0.05654 0.00000 0.06011 121 2S 0.00000 -0.00006 0.01003 0.00000 0.01181 122 16 H 1S 0.00000 -0.00009 0.05654 0.00000 0.06011 123 2S 0.00000 -0.00006 0.01003 0.00000 0.01181 124 17 H 1S -0.00003 -0.00004 0.05233 0.04030 0.02433 125 2S -0.00026 -0.00018 0.00918 0.00734 0.00498 126 18 H 1S -0.00003 -0.00004 0.05233 0.04030 0.02433 127 2S -0.00026 -0.00018 0.00918 0.00734 0.00498 128 19 H 1S -0.00009 -0.00012 0.04025 0.05735 -0.03928 129 2S 0.00002 0.00000 0.00702 0.01044 -0.00734 130 20 H 1S -0.00009 -0.00012 0.04025 0.05735 -0.03928 131 2S 0.00002 0.00000 0.00702 0.01044 -0.00734 132 21 H 1S -0.00004 -0.00005 0.02068 0.04172 -0.06256 133 2S 0.00181 0.00181 0.00306 0.00736 -0.01458 134 22 H 1S -0.00001 -0.00001 0.02290 0.04387 -0.06105 135 2S 0.00199 0.00198 0.00447 0.00919 -0.01422 136 23 H 1S -0.00001 -0.00001 0.02290 0.04387 -0.06105 137 2S 0.00199 0.00198 0.00447 0.00919 -0.01422 11 12 13 14 15 (B2)--O (A1)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -0.66747 -0.60665 -0.57069 -0.57011 -0.47582 1 1 C 1S -0.10350 -0.08412 0.01391 0.04720 0.00000 2 2S 0.20045 0.16560 -0.02896 -0.09461 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.08991 4 2PY 0.02751 0.07697 -0.01125 -0.06154 0.00000 5 2PZ -0.00493 -0.04723 0.04568 0.07835 0.00000 6 3S 0.19307 0.17382 -0.02196 -0.09843 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03607 8 3PY 0.01154 0.02646 -0.00407 -0.01991 0.00000 9 3PZ -0.00426 -0.01643 0.01776 0.02898 0.00000 10 4XX 0.00135 0.00374 -0.00209 -0.00440 0.00000 11 4YY -0.00321 -0.00575 0.00132 0.00423 0.00000 12 4ZZ 0.00027 -0.00024 0.00147 0.00163 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00289 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00254 15 4YZ 0.00303 0.00721 -0.00329 -0.00726 0.00000 16 2 C 1S 0.01202 0.08190 -0.04404 -0.08808 0.00000 17 2S -0.02350 -0.16276 0.09092 0.17760 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.15755 19 2PY 0.10850 0.06198 0.02216 0.02079 0.00000 20 2PZ -0.00312 -0.03629 0.09366 0.10867 0.00000 21 3S -0.02179 -0.16574 0.08110 0.18708 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.06473 23 3PY 0.02953 0.01767 0.00464 0.00324 0.00000 24 3PZ -0.00082 -0.01572 0.03666 0.04094 0.00000 25 4XX -0.00022 -0.00325 0.00489 0.00678 0.00000 26 4YY 0.00076 0.00851 -0.00503 -0.01079 0.00000 27 4ZZ 0.00026 0.00064 -0.00251 -0.00213 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.00254 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00420 30 4YZ -0.00978 -0.00641 -0.00421 -0.00146 0.00000 31 3 C 1S 0.09744 0.02420 0.07430 0.07049 0.00000 32 2S -0.18961 -0.04766 -0.15158 -0.14111 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.20277 34 2PY -0.00600 -0.10717 -0.01770 0.04032 0.00000 35 2PZ -0.00425 0.00269 0.13481 0.07995 0.00000 36 3S -0.17907 -0.05190 -0.14519 -0.15370 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.08467 38 3PY 0.00039 -0.02706 -0.00496 0.00810 0.00000 39 3PZ 0.00485 0.00111 0.05291 0.03000 0.00000 40 4XX -0.00096 -0.00070 -0.00730 -0.00509 0.00000 41 4YY 0.00599 0.00250 0.00864 0.00863 0.00000 42 4ZZ 0.00014 -0.00019 0.00337 0.00144 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00136 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00551 45 4YZ -0.00050 -0.00998 -0.00296 0.00600 0.00000 46 4 C 1S 0.00000 -0.09069 -0.08693 0.00000 0.00000 47 2S 0.00000 0.17822 0.17723 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.21900 49 2PY -0.10973 0.00000 0.00000 -0.06911 0.00000 50 2PZ 0.00000 0.02496 0.15129 0.00000 0.00000 51 3S 0.00000 0.19281 0.17083 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.09017 53 3PY -0.02770 0.00000 0.00000 -0.01751 0.00000 54 3PZ 0.00000 0.01126 0.05956 0.00000 0.00000 55 4XX 0.00000 0.00293 0.00834 0.00000 0.00000 56 4YY 0.00000 -0.00937 -0.01016 0.00000 0.00000 57 4ZZ 0.00000 -0.00008 -0.00369 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 0.00595 60 4YZ 0.00923 0.00000 0.00000 0.00962 0.00000 61 5 C 1S -0.09744 0.02420 0.07430 -0.07049 0.00000 62 2S 0.18961 -0.04766 -0.15158 0.14111 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.20277 64 2PY -0.00600 0.10717 0.01770 0.04032 0.00000 65 2PZ 0.00425 0.00269 0.13481 -0.07995 0.00000 66 3S 0.17907 -0.05190 -0.14519 0.15370 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.08467 68 3PY 0.00039 0.02706 0.00496 0.00810 0.00000 69 3PZ -0.00485 0.00111 0.05291 -0.03000 0.00000 70 4XX 0.00096 -0.00070 -0.00730 0.00509 0.00000 71 4YY -0.00599 0.00250 0.00864 -0.00863 0.00000 72 4ZZ -0.00014 -0.00019 0.00337 -0.00144 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00136 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00551 75 4YZ -0.00050 0.00998 0.00296 0.00600 0.00000 76 6 C 1S -0.01202 0.08190 -0.04404 0.08808 0.00000 77 2S 0.02350 -0.16276 0.09092 -0.17760 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.15755 79 2PY 0.10850 -0.06198 -0.02216 0.02079 0.00000 80 2PZ 0.00312 -0.03629 0.09366 -0.10867 0.00000 81 3S 0.02179 -0.16574 0.08110 -0.18708 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.06473 83 3PY 0.02953 -0.01767 -0.00464 0.00324 0.00000 84 3PZ 0.00082 -0.01572 0.03666 -0.04094 0.00000 85 4XX 0.00022 -0.00325 0.00489 -0.00678 0.00000 86 4YY -0.00076 0.00851 -0.00503 0.01079 0.00000 87 4ZZ -0.00026 0.00064 -0.00251 0.00213 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00254 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00420 90 4YZ -0.00978 0.00641 0.00421 -0.00146 0.00000 91 7 C 1S 0.10350 -0.08412 0.01391 -0.04720 0.00000 92 2S -0.20045 0.16560 -0.02896 0.09461 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.08991 94 2PY 0.02751 -0.07697 0.01125 -0.06154 0.00000 95 2PZ 0.00493 -0.04723 0.04568 -0.07835 0.00000 96 3S -0.19307 0.17382 -0.02196 0.09843 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.03607 98 3PY 0.01154 -0.02646 0.00407 -0.01991 0.00000 99 3PZ 0.00426 -0.01643 0.01776 -0.02898 0.00000 100 4XX -0.00135 0.00374 -0.00209 0.00440 0.00000 101 4YY 0.00321 -0.00575 0.00132 -0.00423 0.00000 102 4ZZ -0.00027 -0.00024 0.00147 -0.00163 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00289 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00254 105 4YZ 0.00303 -0.00721 0.00329 -0.00726 0.00000 106 8 H 1S -0.07937 0.07906 -0.00365 0.04052 0.00000 107 2S -0.02437 0.03069 -0.00214 0.01843 0.00000 108 9 H 1S -0.07262 0.07673 -0.02508 0.06106 -0.04118 109 2S -0.02015 0.02847 -0.01410 0.02943 -0.03101 110 10 H 1S -0.07262 0.07673 -0.02508 0.06106 0.04118 111 2S -0.02015 0.02847 -0.01410 0.02943 0.03101 112 11 H 1S 0.00901 -0.06987 0.06283 -0.09985 0.07090 113 2S 0.00297 -0.02333 0.03178 -0.04370 0.05191 114 12 H 1S 0.00901 -0.06987 0.06283 -0.09985 -0.07090 115 2S 0.00297 -0.02333 0.03178 -0.04370 -0.05191 116 13 H 1S 0.06441 -0.01811 -0.09831 0.07754 -0.09138 117 2S 0.01472 -0.00486 -0.04754 0.03290 -0.06718 118 14 H 1S 0.06441 -0.01811 -0.09831 0.07754 0.09138 119 2S 0.01472 -0.00486 -0.04754 0.03290 0.06718 120 15 H 1S 0.00000 0.07226 0.11300 0.00000 0.09873 121 2S 0.00000 0.02161 0.05393 0.00000 0.07314 122 16 H 1S 0.00000 0.07226 0.11300 0.00000 -0.09873 123 2S 0.00000 0.02161 0.05393 0.00000 -0.07314 124 17 H 1S -0.06441 -0.01811 -0.09831 -0.07754 -0.09138 125 2S -0.01472 -0.00486 -0.04754 -0.03290 -0.06718 126 18 H 1S -0.06441 -0.01811 -0.09831 -0.07754 0.09138 127 2S -0.01472 -0.00486 -0.04754 -0.03290 0.06718 128 19 H 1S -0.00901 -0.06987 0.06283 0.09985 0.07090 129 2S -0.00297 -0.02333 0.03178 0.04370 0.05191 130 20 H 1S -0.00901 -0.06987 0.06283 0.09985 -0.07090 131 2S -0.00297 -0.02333 0.03178 0.04370 -0.05191 132 21 H 1S 0.07937 0.07906 -0.00365 -0.04052 0.00000 133 2S 0.02437 0.03069 -0.00214 -0.01843 0.00000 134 22 H 1S 0.07262 0.07673 -0.02508 -0.06106 0.04118 135 2S 0.02015 0.02847 -0.01410 -0.02943 0.03101 136 23 H 1S 0.07262 0.07673 -0.02508 -0.06106 -0.04118 137 2S 0.02015 0.02847 -0.01410 -0.02943 -0.03101 16 17 18 19 20 (A2)--O (A1)--O (B2)--O (B1)--O (B2)--O Eigenvalues -- -0.44990 -0.42701 -0.41923 -0.41196 -0.39553 1 1 C 1S 0.00000 -0.00023 -0.00577 0.00000 0.00239 2 2S 0.00000 -0.00052 0.01099 0.00000 -0.00330 3 2PX 0.16857 0.00000 0.00000 -0.22265 0.00000 4 2PY 0.00000 -0.11881 0.22331 0.00000 0.04083 5 2PZ 0.00000 -0.16945 0.05446 0.00000 0.23288 6 3S 0.00000 0.01256 0.01754 0.00000 -0.01620 7 3PX 0.07301 0.00000 0.00000 -0.10677 0.00000 8 3PY 0.00000 -0.05604 0.10292 0.00000 0.01416 9 3PZ 0.00000 -0.07304 0.02924 0.00000 0.10434 10 4XX 0.00000 0.00694 -0.00142 0.00000 -0.01089 11 4YY 0.00000 -0.00389 0.00119 0.00000 0.00883 12 4ZZ 0.00000 -0.00311 0.00296 0.00000 0.00027 13 4XY -0.00372 0.00000 0.00000 0.00152 0.00000 14 4XZ -0.00579 0.00000 0.00000 0.01001 0.00000 15 4YZ 0.00000 -0.00499 0.00989 0.00000 0.00402 16 2 C 1S 0.00000 -0.00198 0.02406 0.00000 0.00319 17 2S 0.00000 0.00676 -0.05290 0.00000 -0.00435 18 2PX 0.22168 0.00000 0.00000 -0.14668 0.00000 19 2PY 0.00000 -0.10396 -0.06944 0.00000 0.15375 20 2PZ 0.00000 -0.15914 0.15346 0.00000 0.02605 21 3S 0.00000 -0.00784 -0.05579 0.00000 -0.02932 22 3PX 0.09752 0.00000 0.00000 -0.06994 0.00000 23 3PY 0.00000 -0.05432 -0.03101 0.00000 0.08353 24 3PZ 0.00000 -0.06208 0.06346 0.00000 0.01898 25 4XX 0.00000 -0.00626 0.00422 0.00000 0.00124 26 4YY 0.00000 0.00056 0.00580 0.00000 0.00026 27 4ZZ 0.00000 0.00191 -0.00393 0.00000 -0.00029 28 4XY 0.00026 0.00000 0.00000 -0.00678 0.00000 29 4XZ 0.00707 0.00000 0.00000 -0.00590 0.00000 30 4YZ 0.00000 0.00068 0.00222 0.00000 0.00084 31 3 C 1S 0.00000 0.00082 -0.02046 0.00000 -0.00866 32 2S 0.00000 0.00146 0.04450 0.00000 0.00999 33 2PX 0.15359 0.00000 0.00000 0.09298 0.00000 34 2PY 0.00000 0.17161 -0.13892 0.00000 -0.02356 35 2PZ 0.00000 0.06069 0.12354 0.00000 -0.20621 36 3S 0.00000 -0.02099 0.04549 0.00000 0.06922 37 3PX 0.06923 0.00000 0.00000 0.04383 0.00000 38 3PY 0.00000 0.08799 -0.05988 0.00000 -0.00464 39 3PZ 0.00000 0.02034 0.04898 0.00000 -0.07632 40 4XX 0.00000 -0.00220 -0.00323 0.00000 0.00917 41 4YY 0.00000 0.00032 -0.00518 0.00000 -0.00670 42 4ZZ 0.00000 0.00081 0.00324 0.00000 0.00069 43 4XY 0.00495 0.00000 0.00000 -0.00815 0.00000 44 4XZ -0.00502 0.00000 0.00000 -0.00385 0.00000 45 4YZ 0.00000 0.00129 -0.00397 0.00000 -0.00045 46 4 C 1S 0.00000 0.00041 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00701 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.22464 0.00000 49 2PY 0.00000 0.00000 0.23160 0.00000 -0.12719 50 2PZ 0.00000 0.19469 0.00000 0.00000 0.00000 51 3S 0.00000 0.03764 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.11169 0.00000 53 3PY 0.00000 0.00000 0.10685 0.00000 -0.08021 54 3PZ 0.00000 0.06913 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00736 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00075 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00238 0.00000 0.00000 0.00000 58 4XY 0.00678 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00945 0.00000 60 4YZ 0.00000 0.00000 -0.00708 0.00000 -0.00193 61 5 C 1S 0.00000 0.00082 0.02046 0.00000 0.00866 62 2S 0.00000 0.00146 -0.04450 0.00000 -0.00999 63 2PX -0.15359 0.00000 0.00000 0.09298 0.00000 64 2PY 0.00000 -0.17161 -0.13892 0.00000 -0.02356 65 2PZ 0.00000 0.06069 -0.12354 0.00000 0.20621 66 3S 0.00000 -0.02099 -0.04549 0.00000 -0.06922 67 3PX -0.06923 0.00000 0.00000 0.04383 0.00000 68 3PY 0.00000 -0.08799 -0.05988 0.00000 -0.00464 69 3PZ 0.00000 0.02034 -0.04898 0.00000 0.07632 70 4XX 0.00000 -0.00220 0.00323 0.00000 -0.00917 71 4YY 0.00000 0.00032 0.00518 0.00000 0.00670 72 4ZZ 0.00000 0.00081 -0.00324 0.00000 -0.00069 73 4XY 0.00495 0.00000 0.00000 0.00815 0.00000 74 4XZ 0.00502 0.00000 0.00000 -0.00385 0.00000 75 4YZ 0.00000 -0.00129 -0.00397 0.00000 -0.00045 76 6 C 1S 0.00000 -0.00198 -0.02406 0.00000 -0.00319 77 2S 0.00000 0.00676 0.05290 0.00000 0.00435 78 2PX -0.22168 0.00000 0.00000 -0.14668 0.00000 79 2PY 0.00000 0.10396 -0.06944 0.00000 0.15375 80 2PZ 0.00000 -0.15914 -0.15346 0.00000 -0.02605 81 3S 0.00000 -0.00784 0.05579 0.00000 0.02932 82 3PX -0.09752 0.00000 0.00000 -0.06994 0.00000 83 3PY 0.00000 0.05432 -0.03101 0.00000 0.08353 84 3PZ 0.00000 -0.06208 -0.06346 0.00000 -0.01898 85 4XX 0.00000 -0.00626 -0.00422 0.00000 -0.00124 86 4YY 0.00000 0.00056 -0.00580 0.00000 -0.00026 87 4ZZ 0.00000 0.00191 0.00393 0.00000 0.00029 88 4XY 0.00026 0.00000 0.00000 0.00678 0.00000 89 4XZ -0.00707 0.00000 0.00000 -0.00590 0.00000 90 4YZ 0.00000 -0.00068 0.00222 0.00000 0.00084 91 7 C 1S 0.00000 -0.00023 0.00577 0.00000 -0.00239 92 2S 0.00000 -0.00052 -0.01099 0.00000 0.00330 93 2PX -0.16857 0.00000 0.00000 -0.22265 0.00000 94 2PY 0.00000 0.11881 0.22331 0.00000 0.04083 95 2PZ 0.00000 -0.16945 -0.05446 0.00000 -0.23288 96 3S 0.00000 0.01256 -0.01754 0.00000 0.01620 97 3PX -0.07301 0.00000 0.00000 -0.10677 0.00000 98 3PY 0.00000 0.05604 0.10292 0.00000 0.01416 99 3PZ 0.00000 -0.07304 -0.02924 0.00000 -0.10434 100 4XX 0.00000 0.00694 0.00142 0.00000 0.01089 101 4YY 0.00000 -0.00389 -0.00119 0.00000 -0.00883 102 4ZZ 0.00000 -0.00311 -0.00296 0.00000 -0.00027 103 4XY -0.00372 0.00000 0.00000 -0.00152 0.00000 104 4XZ 0.00579 0.00000 0.00000 0.01001 0.00000 105 4YZ 0.00000 0.00499 0.00989 0.00000 0.00402 106 8 H 1S 0.00000 -0.11681 -0.13663 0.00000 -0.10569 107 2S 0.00000 -0.09269 -0.10541 0.00000 -0.09391 108 9 H 1S 0.07938 0.05686 0.00882 0.11051 0.08765 109 2S 0.06082 0.04337 0.00898 0.08632 0.06867 110 10 H 1S -0.07938 0.05686 0.00882 -0.11051 0.08765 111 2S -0.06082 0.04337 0.00898 -0.08632 0.06867 112 11 H 1S -0.10185 -0.05360 -0.03182 -0.07006 -0.00704 113 2S -0.07522 -0.04028 -0.03227 -0.05141 -0.00667 114 12 H 1S 0.10185 -0.05360 -0.03182 0.07006 -0.00704 115 2S 0.07522 -0.04028 -0.03227 0.05141 -0.00667 116 13 H 1S 0.07078 -0.02119 0.02451 -0.04459 -0.08249 117 2S 0.05234 -0.01538 0.02548 -0.03381 -0.05858 118 14 H 1S -0.07078 -0.02119 0.02451 0.04459 -0.08249 119 2S -0.05234 -0.01538 0.02548 0.03381 -0.05858 120 15 H 1S 0.00000 0.06659 0.00000 0.10812 0.00000 121 2S 0.00000 0.04909 0.00000 0.07976 0.00000 122 16 H 1S 0.00000 0.06659 0.00000 -0.10812 0.00000 123 2S 0.00000 0.04909 0.00000 -0.07976 0.00000 124 17 H 1S -0.07078 -0.02119 -0.02451 -0.04459 0.08249 125 2S -0.05234 -0.01538 -0.02548 -0.03381 0.05858 126 18 H 1S 0.07078 -0.02119 -0.02451 0.04459 0.08249 127 2S 0.05234 -0.01538 -0.02548 0.03381 0.05858 128 19 H 1S 0.10185 -0.05360 0.03182 -0.07006 0.00704 129 2S 0.07522 -0.04028 0.03227 -0.05141 0.00667 130 20 H 1S -0.10185 -0.05360 0.03182 0.07006 0.00704 131 2S -0.07522 -0.04028 0.03227 0.05141 0.00667 132 21 H 1S 0.00000 -0.11681 0.13663 0.00000 0.10569 133 2S 0.00000 -0.09269 0.10541 0.00000 0.09391 134 22 H 1S 0.07938 0.05686 -0.00882 -0.11051 -0.08765 135 2S 0.06082 0.04337 -0.00898 -0.08632 -0.06867 136 23 H 1S -0.07938 0.05686 -0.00882 0.11051 -0.08765 137 2S -0.06082 0.04337 -0.00898 0.08632 -0.06867 21 22 23 24 25 (A2)--O (A1)--O (A1)--O (B1)--O (B2)--O Eigenvalues -- -0.37063 -0.36454 -0.35436 -0.33723 -0.33115 1 1 C 1S 0.00000 -0.01093 0.00212 0.00000 0.01518 2 2S 0.00000 0.02469 -0.00445 0.00000 -0.03203 3 2PX 0.23684 0.00000 0.00000 0.20074 0.00000 4 2PY 0.00000 -0.23442 0.14036 0.00000 0.07192 5 2PZ 0.00000 0.15126 0.18134 0.00000 -0.18689 6 3S 0.00000 0.04024 -0.00612 0.00000 -0.06381 7 3PX 0.12069 0.00000 0.00000 0.09633 0.00000 8 3PY 0.00000 -0.11485 0.06235 0.00000 0.03293 9 3PZ 0.00000 0.07512 0.08567 0.00000 -0.09608 10 4XX 0.00000 -0.00721 -0.00966 0.00000 0.00972 11 4YY 0.00000 0.00310 0.01319 0.00000 -0.01090 12 4ZZ 0.00000 -0.00233 -0.00325 0.00000 0.00596 13 4XY 0.00258 0.00000 0.00000 0.00558 0.00000 14 4XZ -0.01438 0.00000 0.00000 -0.01647 0.00000 15 4YZ 0.00000 -0.00838 0.01108 0.00000 -0.00188 16 2 C 1S 0.00000 -0.00909 0.00863 0.00000 0.00894 17 2S 0.00000 0.02408 -0.01449 0.00000 -0.02390 18 2PX -0.03095 0.00000 0.00000 -0.19554 0.00000 19 2PY 0.00000 0.25185 -0.07074 0.00000 -0.01940 20 2PZ 0.00000 -0.13786 -0.09970 0.00000 0.24373 21 3S 0.00000 0.00844 -0.04399 0.00000 -0.02301 22 3PX -0.01822 0.00000 0.00000 -0.09882 0.00000 23 3PY 0.00000 0.10769 -0.02637 0.00000 -0.00293 24 3PZ 0.00000 -0.05803 -0.04081 0.00000 0.11488 25 4XX 0.00000 -0.00538 -0.00576 0.00000 0.01278 26 4YY 0.00000 0.00229 0.00839 0.00000 -0.01535 27 4ZZ 0.00000 -0.00057 -0.00333 0.00000 0.00865 28 4XY 0.00956 0.00000 0.00000 0.00494 0.00000 29 4XZ -0.00217 0.00000 0.00000 -0.01491 0.00000 30 4YZ 0.00000 -0.00800 0.00717 0.00000 0.00125 31 3 C 1S 0.00000 0.02177 -0.01732 0.00000 0.01031 32 2S 0.00000 -0.04695 0.03402 0.00000 -0.02390 33 2PX -0.22480 0.00000 0.00000 -0.05935 0.00000 34 2PY 0.00000 -0.04665 0.18542 0.00000 -0.03797 35 2PZ 0.00000 -0.10702 -0.03228 0.00000 -0.18570 36 3S 0.00000 -0.06915 0.06592 0.00000 -0.03952 37 3PX -0.11650 0.00000 0.00000 -0.02858 0.00000 38 3PY 0.00000 -0.01049 0.09075 0.00000 -0.01353 39 3PZ 0.00000 -0.05453 -0.00916 0.00000 -0.09129 40 4XX 0.00000 0.00268 0.00353 0.00000 0.00941 41 4YY 0.00000 0.00453 -0.00878 0.00000 -0.00991 42 4ZZ 0.00000 -0.00225 0.00363 0.00000 0.00589 43 4XY -0.00056 0.00000 0.00000 -0.00816 0.00000 44 4XZ 0.01231 0.00000 0.00000 0.00386 0.00000 45 4YZ 0.00000 -0.00578 0.00296 0.00000 0.00188 46 4 C 1S 0.00000 -0.02874 0.02156 0.00000 0.00000 47 2S 0.00000 0.05717 -0.05011 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.21840 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 -0.14103 50 2PZ 0.00000 0.05336 0.24845 0.00000 0.00000 51 3S 0.00000 0.10880 -0.06055 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.10868 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.05414 54 3PZ 0.00000 0.01100 0.11757 0.00000 0.00000 55 4XX 0.00000 0.00556 0.00978 0.00000 0.00000 56 4YY 0.00000 -0.01325 -0.00323 0.00000 0.00000 57 4ZZ 0.00000 0.00540 0.00119 0.00000 0.00000 58 4XY -0.00960 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01542 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00100 61 5 C 1S 0.00000 0.02177 -0.01732 0.00000 -0.01031 62 2S 0.00000 -0.04695 0.03402 0.00000 0.02390 63 2PX 0.22480 0.00000 0.00000 -0.05935 0.00000 64 2PY 0.00000 0.04665 -0.18542 0.00000 -0.03797 65 2PZ 0.00000 -0.10702 -0.03228 0.00000 0.18570 66 3S 0.00000 -0.06915 0.06592 0.00000 0.03952 67 3PX 0.11650 0.00000 0.00000 -0.02858 0.00000 68 3PY 0.00000 0.01049 -0.09075 0.00000 -0.01353 69 3PZ 0.00000 -0.05453 -0.00916 0.00000 0.09129 70 4XX 0.00000 0.00268 0.00353 0.00000 -0.00941 71 4YY 0.00000 0.00453 -0.00878 0.00000 0.00991 72 4ZZ 0.00000 -0.00225 0.00363 0.00000 -0.00589 73 4XY -0.00056 0.00000 0.00000 0.00816 0.00000 74 4XZ -0.01231 0.00000 0.00000 0.00386 0.00000 75 4YZ 0.00000 0.00578 -0.00296 0.00000 0.00188 76 6 C 1S 0.00000 -0.00909 0.00863 0.00000 -0.00894 77 2S 0.00000 0.02408 -0.01449 0.00000 0.02390 78 2PX 0.03095 0.00000 0.00000 -0.19554 0.00000 79 2PY 0.00000 -0.25185 0.07074 0.00000 -0.01940 80 2PZ 0.00000 -0.13786 -0.09970 0.00000 -0.24373 81 3S 0.00000 0.00844 -0.04399 0.00000 0.02301 82 3PX 0.01822 0.00000 0.00000 -0.09882 0.00000 83 3PY 0.00000 -0.10769 0.02637 0.00000 -0.00293 84 3PZ 0.00000 -0.05803 -0.04081 0.00000 -0.11488 85 4XX 0.00000 -0.00538 -0.00576 0.00000 -0.01278 86 4YY 0.00000 0.00229 0.00839 0.00000 0.01535 87 4ZZ 0.00000 -0.00057 -0.00333 0.00000 -0.00865 88 4XY 0.00956 0.00000 0.00000 -0.00494 0.00000 89 4XZ 0.00217 0.00000 0.00000 -0.01491 0.00000 90 4YZ 0.00000 0.00800 -0.00717 0.00000 0.00125 91 7 C 1S 0.00000 -0.01093 0.00212 0.00000 -0.01518 92 2S 0.00000 0.02469 -0.00445 0.00000 0.03203 93 2PX -0.23684 0.00000 0.00000 0.20074 0.00000 94 2PY 0.00000 0.23442 -0.14036 0.00000 0.07192 95 2PZ 0.00000 0.15126 0.18134 0.00000 0.18689 96 3S 0.00000 0.04024 -0.00612 0.00000 0.06381 97 3PX -0.12069 0.00000 0.00000 0.09633 0.00000 98 3PY 0.00000 0.11485 -0.06235 0.00000 0.03293 99 3PZ 0.00000 0.07512 0.08567 0.00000 0.09608 100 4XX 0.00000 -0.00721 -0.00966 0.00000 -0.00972 101 4YY 0.00000 0.00310 0.01319 0.00000 0.01090 102 4ZZ 0.00000 -0.00233 -0.00325 0.00000 -0.00596 103 4XY 0.00258 0.00000 0.00000 -0.00558 0.00000 104 4XZ 0.01438 0.00000 0.00000 -0.01647 0.00000 105 4YZ 0.00000 0.00838 -0.01108 0.00000 -0.00188 106 8 H 1S 0.00000 -0.05997 0.15333 0.00000 0.05480 107 2S 0.00000 -0.05789 0.14698 0.00000 0.04554 108 9 H 1S 0.12724 -0.05478 -0.07324 -0.11913 -0.06937 109 2S 0.10630 -0.05175 -0.06649 -0.11701 -0.08002 110 10 H 1S -0.12724 -0.05478 -0.07324 0.11913 -0.06937 111 2S -0.10630 -0.05175 -0.06649 0.11701 -0.08002 112 11 H 1S 0.01684 -0.04433 -0.04843 -0.11084 -0.09757 113 2S 0.01417 -0.03981 -0.03754 -0.10104 -0.10090 114 12 H 1S -0.01684 -0.04433 -0.04843 0.11084 -0.09757 115 2S -0.01417 -0.03981 -0.03754 0.10104 -0.10090 116 13 H 1S -0.11518 0.01882 0.03113 0.03197 -0.07063 117 2S -0.08881 0.02190 0.02097 0.02736 -0.07436 118 14 H 1S 0.11518 0.01882 0.03113 -0.03197 -0.07063 119 2S 0.08881 0.02190 0.02097 -0.02736 -0.07436 120 15 H 1S 0.00000 0.05021 0.07649 0.12089 0.00000 121 2S 0.00000 0.03150 0.07222 0.10620 0.00000 122 16 H 1S 0.00000 0.05021 0.07649 -0.12089 0.00000 123 2S 0.00000 0.03150 0.07222 -0.10620 0.00000 124 17 H 1S 0.11518 0.01882 0.03113 0.03197 0.07063 125 2S 0.08881 0.02190 0.02097 0.02736 0.07436 126 18 H 1S -0.11518 0.01882 0.03113 -0.03197 0.07063 127 2S -0.08881 0.02190 0.02097 -0.02736 0.07436 128 19 H 1S -0.01684 -0.04433 -0.04843 -0.11084 0.09757 129 2S -0.01417 -0.03981 -0.03754 -0.10104 0.10090 130 20 H 1S 0.01684 -0.04433 -0.04843 0.11084 0.09757 131 2S 0.01417 -0.03981 -0.03754 0.10104 0.10090 132 21 H 1S 0.00000 -0.05997 0.15333 0.00000 -0.05480 133 2S 0.00000 -0.05789 0.14698 0.00000 -0.04554 134 22 H 1S 0.12724 -0.05478 -0.07324 0.11913 0.06937 135 2S 0.10630 -0.05175 -0.06649 0.11701 0.08002 136 23 H 1S -0.12724 -0.05478 -0.07324 -0.11913 0.06937 137 2S -0.10630 -0.05175 -0.06649 -0.11701 0.08002 26 27 28 29 30 (A2)--O (A1)--O (B1)--O (B2)--O (A1)--V Eigenvalues -- -0.31973 -0.31860 -0.31637 -0.29940 0.09196 1 1 C 1S 0.00000 0.01042 0.00000 0.01669 -0.03390 2 2S 0.00000 -0.02294 0.00000 -0.03476 0.03839 3 2PX -0.12454 0.00000 -0.04621 0.00000 0.00000 4 2PY 0.00000 0.02797 0.00000 0.19065 0.05305 5 2PZ 0.00000 -0.09587 0.00000 -0.00526 -0.05244 6 3S 0.00000 -0.03685 0.00000 -0.07878 0.58127 7 3PX -0.04803 0.00000 -0.01273 0.00000 0.00000 8 3PY 0.00000 0.00265 0.00000 0.10329 0.14256 9 3PZ 0.00000 -0.04847 0.00000 -0.01699 -0.21275 10 4XX 0.00000 0.00507 0.00000 -0.00161 -0.00619 11 4YY 0.00000 -0.00718 0.00000 0.00879 -0.00279 12 4ZZ 0.00000 0.00445 0.00000 -0.00271 0.00090 13 4XY -0.00512 0.00000 -0.00232 0.00000 0.00000 14 4XZ 0.01347 0.00000 0.00661 0.00000 0.00000 15 4YZ 0.00000 -0.00176 0.00000 0.01054 -0.00428 16 2 C 1S 0.00000 0.01483 0.00000 -0.01396 -0.03964 17 2S 0.00000 -0.03391 0.00000 0.02668 0.04518 18 2PX 0.22557 0.00000 0.12907 0.00000 0.00000 19 2PY 0.00000 0.05406 0.00000 -0.24236 0.02437 20 2PZ 0.00000 0.17530 0.00000 -0.05034 0.10201 21 3S 0.00000 -0.05397 0.00000 0.07679 0.69525 22 3PX 0.09405 0.00000 0.04306 0.00000 0.00000 23 3PY 0.00000 0.01736 0.00000 -0.10765 0.02705 24 3PZ 0.00000 0.08903 0.00000 -0.04128 0.39130 25 4XX 0.00000 0.00931 0.00000 -0.00153 -0.00838 26 4YY 0.00000 -0.01210 0.00000 -0.00162 -0.00257 27 4ZZ 0.00000 0.00819 0.00000 0.00031 0.00262 28 4XY 0.00128 0.00000 0.00269 0.00000 0.00000 29 4XZ 0.02140 0.00000 0.01497 0.00000 0.00000 30 4YZ 0.00000 -0.00044 0.00000 0.01167 0.00211 31 3 C 1S 0.00000 0.02280 0.00000 0.00489 -0.04881 32 2S 0.00000 -0.05115 0.00000 -0.00904 0.05812 33 2PX -0.17861 0.00000 -0.20495 0.00000 0.00000 34 2PY 0.00000 0.01627 0.00000 0.28901 0.01228 35 2PZ 0.00000 -0.24404 0.00000 -0.00178 -0.12451 36 3S 0.00000 -0.08431 0.00000 -0.02943 0.82477 37 3PX -0.07585 0.00000 -0.07239 0.00000 0.00000 38 3PY 0.00000 0.00216 0.00000 0.12734 0.00310 39 3PZ 0.00000 -0.12384 0.00000 -0.00891 -0.50056 40 4XX 0.00000 0.01260 0.00000 -0.00053 -0.00930 41 4YY 0.00000 -0.01506 0.00000 0.00237 -0.00518 42 4ZZ 0.00000 0.01068 0.00000 -0.00141 0.00488 43 4XY 0.00391 0.00000 -0.00181 0.00000 0.00000 44 4XZ 0.01653 0.00000 0.02265 0.00000 0.00000 45 4YZ 0.00000 -0.00035 0.00000 0.01311 -0.00053 46 4 C 1S 0.00000 0.02122 0.00000 0.00000 -0.04659 47 2S 0.00000 -0.04778 0.00000 0.00000 0.05224 48 2PX 0.00000 0.00000 0.23518 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.28813 0.00000 50 2PZ 0.00000 0.25822 0.00000 0.00000 0.13865 51 3S 0.00000 -0.08067 0.00000 0.00000 0.82488 52 3PX 0.00000 0.00000 0.08411 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.12553 0.00000 54 3PZ 0.00000 0.13086 0.00000 0.00000 0.54127 55 4XX 0.00000 0.01382 0.00000 0.00000 -0.01037 56 4YY 0.00000 -0.01758 0.00000 0.00000 -0.00375 57 4ZZ 0.00000 0.01207 0.00000 0.00000 0.00502 58 4XY -0.00637 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.02568 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01350 0.00000 61 5 C 1S 0.00000 0.02280 0.00000 -0.00489 -0.04881 62 2S 0.00000 -0.05115 0.00000 0.00904 0.05812 63 2PX 0.17861 0.00000 -0.20495 0.00000 0.00000 64 2PY 0.00000 -0.01627 0.00000 0.28901 -0.01228 65 2PZ 0.00000 -0.24404 0.00000 0.00178 -0.12451 66 3S 0.00000 -0.08431 0.00000 0.02943 0.82477 67 3PX 0.07585 0.00000 -0.07239 0.00000 0.00000 68 3PY 0.00000 -0.00216 0.00000 0.12734 -0.00310 69 3PZ 0.00000 -0.12384 0.00000 0.00891 -0.50056 70 4XX 0.00000 0.01260 0.00000 0.00053 -0.00930 71 4YY 0.00000 -0.01506 0.00000 -0.00237 -0.00518 72 4ZZ 0.00000 0.01068 0.00000 0.00141 0.00488 73 4XY 0.00391 0.00000 0.00181 0.00000 0.00000 74 4XZ -0.01653 0.00000 0.02265 0.00000 0.00000 75 4YZ 0.00000 0.00035 0.00000 0.01311 0.00053 76 6 C 1S 0.00000 0.01483 0.00000 0.01396 -0.03964 77 2S 0.00000 -0.03391 0.00000 -0.02668 0.04518 78 2PX -0.22557 0.00000 0.12907 0.00000 0.00000 79 2PY 0.00000 -0.05406 0.00000 -0.24236 -0.02437 80 2PZ 0.00000 0.17530 0.00000 0.05034 0.10201 81 3S 0.00000 -0.05397 0.00000 -0.07679 0.69525 82 3PX -0.09405 0.00000 0.04306 0.00000 0.00000 83 3PY 0.00000 -0.01736 0.00000 -0.10765 -0.02705 84 3PZ 0.00000 0.08903 0.00000 0.04128 0.39130 85 4XX 0.00000 0.00931 0.00000 0.00153 -0.00838 86 4YY 0.00000 -0.01210 0.00000 0.00162 -0.00257 87 4ZZ 0.00000 0.00819 0.00000 -0.00031 0.00262 88 4XY 0.00128 0.00000 -0.00269 0.00000 0.00000 89 4XZ -0.02140 0.00000 0.01497 0.00000 0.00000 90 4YZ 0.00000 0.00044 0.00000 0.01167 -0.00211 91 7 C 1S 0.00000 0.01042 0.00000 -0.01669 -0.03390 92 2S 0.00000 -0.02294 0.00000 0.03476 0.03839 93 2PX 0.12454 0.00000 -0.04621 0.00000 0.00000 94 2PY 0.00000 -0.02797 0.00000 0.19065 -0.05305 95 2PZ 0.00000 -0.09587 0.00000 0.00526 -0.05244 96 3S 0.00000 -0.03685 0.00000 0.07878 0.58127 97 3PX 0.04803 0.00000 -0.01273 0.00000 0.00000 98 3PY 0.00000 -0.00265 0.00000 0.10329 -0.14256 99 3PZ 0.00000 -0.04847 0.00000 0.01699 -0.21275 100 4XX 0.00000 0.00507 0.00000 0.00161 -0.00619 101 4YY 0.00000 -0.00718 0.00000 -0.00879 -0.00279 102 4ZZ 0.00000 0.00445 0.00000 0.00271 0.00090 103 4XY -0.00512 0.00000 0.00232 0.00000 0.00000 104 4XZ -0.01347 0.00000 0.00661 0.00000 0.00000 105 4YZ 0.00000 0.00176 0.00000 0.01054 0.00428 106 8 H 1S 0.00000 -0.03801 0.00000 -0.10346 -0.01434 107 2S 0.00000 -0.02940 0.00000 -0.12145 -0.25144 108 9 H 1S -0.08235 0.03590 0.03468 0.01337 -0.00178 109 2S -0.09736 0.04820 0.04736 0.01011 -0.32430 110 10 H 1S 0.08235 0.03590 -0.03468 0.01337 -0.00178 111 2S 0.09736 0.04820 -0.04736 0.01011 -0.32430 112 11 H 1S -0.13904 0.06782 0.08685 0.00747 -0.00179 113 2S -0.15152 0.08363 0.10800 0.01307 -0.45991 114 12 H 1S 0.13904 0.06782 -0.08685 0.00747 -0.00179 115 2S 0.15152 0.08363 -0.10800 0.01307 -0.45991 116 13 H 1S -0.10919 0.09156 0.13505 0.00539 0.00112 117 2S -0.11707 0.11368 0.16331 0.00548 -0.55795 118 14 H 1S 0.10919 0.09156 -0.13505 0.00539 0.00112 119 2S 0.11707 0.11368 -0.16331 0.00548 -0.55795 120 15 H 1S 0.00000 0.10052 0.15419 0.00000 -0.00022 121 2S 0.00000 0.12318 0.18497 0.00000 -0.57805 122 16 H 1S 0.00000 0.10052 -0.15419 0.00000 -0.00022 123 2S 0.00000 0.12318 -0.18497 0.00000 -0.57805 124 17 H 1S 0.10919 0.09156 0.13505 -0.00539 0.00112 125 2S 0.11707 0.11368 0.16331 -0.00548 -0.55795 126 18 H 1S -0.10919 0.09156 -0.13505 -0.00539 0.00112 127 2S -0.11707 0.11368 -0.16331 -0.00548 -0.55795 128 19 H 1S 0.13904 0.06782 0.08685 -0.00747 -0.00179 129 2S 0.15152 0.08363 0.10800 -0.01307 -0.45991 130 20 H 1S -0.13904 0.06782 -0.08685 -0.00747 -0.00179 131 2S -0.15152 0.08363 -0.10800 -0.01307 -0.45991 132 21 H 1S 0.00000 -0.03801 0.00000 0.10346 -0.01434 133 2S 0.00000 -0.02940 0.00000 0.12145 -0.25144 134 22 H 1S -0.08235 0.03590 -0.03468 -0.01337 -0.00178 135 2S -0.09736 0.04820 -0.04736 -0.01011 -0.32430 136 23 H 1S 0.08235 0.03590 0.03468 -0.01337 -0.00178 137 2S 0.09736 0.04820 0.04736 -0.01011 -0.32430 31 32 33 34 35 (B2)--V (B1)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 0.10163 0.11969 0.12262 0.12991 0.15285 1 1 C 1S -0.06181 0.00000 0.08960 0.00480 0.00000 2 2S 0.07714 0.00000 -0.10740 -0.01798 0.00000 3 2PX 0.00000 -0.09976 0.00000 0.00000 0.19583 4 2PY 0.08375 0.00000 -0.04971 -0.04031 0.00000 5 2PZ -0.06047 0.00000 0.02285 -0.09460 0.00000 6 3S 0.97620 0.00000 -1.42483 0.01188 0.00000 7 3PX 0.00000 -0.22657 0.00000 0.00000 0.49322 8 3PY 0.29252 0.00000 -0.18049 -0.14190 0.00000 9 3PZ -0.24578 0.00000 0.05420 -0.20161 0.00000 10 4XX -0.00766 0.00000 0.00667 -0.00090 0.00000 11 4YY -0.00503 0.00000 0.00538 0.00522 0.00000 12 4ZZ -0.00204 0.00000 0.00871 -0.00288 0.00000 13 4XY 0.00000 0.00329 0.00000 0.00000 -0.00619 14 4XZ 0.00000 -0.00308 0.00000 0.00000 0.00740 15 4YZ -0.00690 0.00000 0.00271 0.00282 0.00000 16 2 C 1S -0.05836 0.00000 0.00910 0.04432 0.00000 17 2S 0.06958 0.00000 -0.01403 -0.03198 0.00000 18 2PX 0.00000 -0.14560 0.00000 0.00000 0.18943 19 2PY -0.00686 0.00000 0.06118 0.01157 0.00000 20 2PZ 0.09586 0.00000 0.01233 -0.11941 0.00000 21 3S 0.94935 0.00000 -0.16989 -0.84857 0.00000 22 3PX 0.00000 -0.33183 0.00000 0.00000 0.44883 23 3PY -0.04306 0.00000 0.38089 0.08270 0.00000 24 3PZ 0.31369 0.00000 0.06581 -0.19428 0.00000 25 4XX -0.00854 0.00000 0.00287 0.00447 0.00000 26 4YY -0.00231 0.00000 -0.00504 -0.00645 0.00000 27 4ZZ -0.00234 0.00000 0.00337 0.01355 0.00000 28 4XY 0.00000 0.00083 0.00000 0.00000 0.00334 29 4XZ 0.00000 0.00655 0.00000 0.00000 -0.01157 30 4YZ 0.00063 0.00000 0.00809 0.00190 0.00000 31 3 C 1S -0.04283 0.00000 -0.01440 -0.04908 0.00000 32 2S 0.05580 0.00000 0.01445 0.02948 0.00000 33 2PX 0.00000 -0.18422 0.00000 0.00000 0.12537 34 2PY -0.04229 0.00000 0.05434 0.01054 0.00000 35 2PZ -0.06342 0.00000 -0.01463 -0.16029 0.00000 36 3S 0.63318 0.00000 0.27464 0.97566 0.00000 37 3PX 0.00000 -0.40916 0.00000 0.00000 0.28010 38 3PY -0.21859 0.00000 0.38743 0.14508 0.00000 39 3PZ -0.23730 0.00000 -0.07520 -0.34182 0.00000 40 4XX -0.00455 0.00000 -0.00552 -0.00623 0.00000 41 4YY -0.00455 0.00000 0.00255 0.00606 0.00000 42 4ZZ -0.00089 0.00000 -0.00072 -0.01332 0.00000 43 4XY 0.00000 0.00094 0.00000 0.00000 0.00464 44 4XZ 0.00000 -0.00716 0.00000 0.00000 0.00526 45 4YZ 0.00600 0.00000 -0.01046 -0.00385 0.00000 46 4 C 1S 0.00000 0.00000 -0.08998 0.02379 0.00000 47 2S 0.00000 0.00000 0.10711 -0.00037 0.00000 48 2PX 0.00000 -0.20324 0.00000 0.00000 0.00000 49 2PY -0.08275 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.07097 -0.15751 0.00000 51 3S 0.00000 0.00000 1.43638 -0.52907 0.00000 52 3PX 0.00000 -0.45919 0.00000 0.00000 0.00000 53 3PY -0.28649 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.20460 -0.30625 0.00000 55 4XX 0.00000 0.00000 -0.00744 0.00207 0.00000 56 4YY 0.00000 0.00000 -0.00578 -0.00565 0.00000 57 4ZZ 0.00000 0.00000 -0.00694 0.01208 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00513 59 4XZ 0.00000 0.00765 0.00000 0.00000 0.00000 60 4YZ -0.00730 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.04283 0.00000 -0.01440 -0.04908 0.00000 62 2S -0.05580 0.00000 0.01445 0.02948 0.00000 63 2PX 0.00000 -0.18422 0.00000 0.00000 -0.12537 64 2PY -0.04229 0.00000 -0.05434 -0.01054 0.00000 65 2PZ 0.06342 0.00000 -0.01463 -0.16029 0.00000 66 3S -0.63318 0.00000 0.27464 0.97566 0.00000 67 3PX 0.00000 -0.40916 0.00000 0.00000 -0.28010 68 3PY -0.21859 0.00000 -0.38743 -0.14508 0.00000 69 3PZ 0.23730 0.00000 -0.07520 -0.34182 0.00000 70 4XX 0.00455 0.00000 -0.00552 -0.00623 0.00000 71 4YY 0.00455 0.00000 0.00255 0.00606 0.00000 72 4ZZ 0.00089 0.00000 -0.00072 -0.01332 0.00000 73 4XY 0.00000 -0.00094 0.00000 0.00000 0.00464 74 4XZ 0.00000 -0.00716 0.00000 0.00000 -0.00526 75 4YZ 0.00600 0.00000 0.01046 0.00385 0.00000 76 6 C 1S 0.05836 0.00000 0.00910 0.04432 0.00000 77 2S -0.06958 0.00000 -0.01403 -0.03198 0.00000 78 2PX 0.00000 -0.14560 0.00000 0.00000 -0.18943 79 2PY -0.00686 0.00000 -0.06118 -0.01157 0.00000 80 2PZ -0.09586 0.00000 0.01233 -0.11941 0.00000 81 3S -0.94935 0.00000 -0.16989 -0.84857 0.00000 82 3PX 0.00000 -0.33183 0.00000 0.00000 -0.44883 83 3PY -0.04306 0.00000 -0.38089 -0.08270 0.00000 84 3PZ -0.31369 0.00000 0.06581 -0.19428 0.00000 85 4XX 0.00854 0.00000 0.00287 0.00447 0.00000 86 4YY 0.00231 0.00000 -0.00504 -0.00645 0.00000 87 4ZZ 0.00234 0.00000 0.00337 0.01355 0.00000 88 4XY 0.00000 -0.00083 0.00000 0.00000 0.00334 89 4XZ 0.00000 0.00655 0.00000 0.00000 0.01157 90 4YZ 0.00063 0.00000 -0.00809 -0.00190 0.00000 91 7 C 1S 0.06181 0.00000 0.08960 0.00480 0.00000 92 2S -0.07714 0.00000 -0.10740 -0.01798 0.00000 93 2PX 0.00000 -0.09976 0.00000 0.00000 -0.19583 94 2PY 0.08375 0.00000 0.04971 0.04031 0.00000 95 2PZ 0.06047 0.00000 0.02285 -0.09460 0.00000 96 3S -0.97620 0.00000 -1.42483 0.01188 0.00000 97 3PX 0.00000 -0.22657 0.00000 0.00000 -0.49322 98 3PY 0.29252 0.00000 0.18049 0.14190 0.00000 99 3PZ 0.24578 0.00000 0.05420 -0.20161 0.00000 100 4XX 0.00766 0.00000 0.00667 -0.00090 0.00000 101 4YY 0.00503 0.00000 0.00538 0.00522 0.00000 102 4ZZ 0.00204 0.00000 0.00871 -0.00288 0.00000 103 4XY 0.00000 -0.00329 0.00000 0.00000 -0.00619 104 4XZ 0.00000 -0.00308 0.00000 0.00000 -0.00740 105 4YZ -0.00690 0.00000 -0.00271 -0.00282 0.00000 106 8 H 1S 0.02296 0.00000 0.01077 0.01635 0.00000 107 2S 0.51977 0.00000 0.64250 0.36029 0.00000 108 9 H 1S 0.00281 -0.01665 0.01383 -0.01106 -0.04000 109 2S 0.51033 -0.31308 0.59854 -0.18134 -0.65007 110 10 H 1S 0.00281 0.01665 0.01383 -0.01106 0.04000 111 2S 0.51033 0.31308 0.59854 -0.18134 0.65007 112 11 H 1S 0.00383 0.03515 0.00705 0.02759 0.05834 113 2S 0.54148 0.48639 0.03517 0.54004 0.66351 114 12 H 1S 0.00383 -0.03515 0.00705 0.02759 -0.05834 115 2S 0.54148 -0.48639 0.03517 0.54004 -0.66351 116 13 H 1S -0.00024 -0.04052 -0.00702 -0.03267 -0.02983 117 2S 0.37842 -0.60145 -0.13190 -0.68137 -0.41130 118 14 H 1S -0.00024 0.04052 -0.00702 -0.03267 0.02983 119 2S 0.37842 0.60145 -0.13190 -0.68137 0.41130 120 15 H 1S 0.00000 0.04285 -0.01606 0.02346 0.00000 121 2S 0.00000 0.66119 -0.69442 0.50015 0.00000 122 16 H 1S 0.00000 -0.04285 -0.01606 0.02346 0.00000 123 2S 0.00000 -0.66119 -0.69442 0.50015 0.00000 124 17 H 1S 0.00024 -0.04052 -0.00702 -0.03267 0.02983 125 2S -0.37842 -0.60145 -0.13190 -0.68137 0.41130 126 18 H 1S 0.00024 0.04052 -0.00702 -0.03267 -0.02983 127 2S -0.37842 0.60145 -0.13190 -0.68137 -0.41130 128 19 H 1S -0.00383 0.03515 0.00705 0.02759 -0.05834 129 2S -0.54148 0.48639 0.03517 0.54004 -0.66351 130 20 H 1S -0.00383 -0.03515 0.00705 0.02759 0.05834 131 2S -0.54148 -0.48639 0.03517 0.54004 0.66351 132 21 H 1S -0.02296 0.00000 0.01077 0.01635 0.00000 133 2S -0.51977 0.00000 0.64250 0.36029 0.00000 134 22 H 1S -0.00281 0.01665 0.01383 -0.01106 -0.04000 135 2S -0.51033 0.31308 0.59854 -0.18134 -0.65007 136 23 H 1S -0.00281 -0.01665 0.01383 -0.01106 0.04000 137 2S -0.51033 -0.31308 0.59854 -0.18134 0.65007 36 37 38 39 40 (B2)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 0.15494 0.17002 0.17310 0.18738 0.18919 1 1 C 1S -0.07654 -0.05433 0.01214 0.00000 0.01340 2 2S 0.07304 0.06386 -0.01667 0.00000 -0.01444 3 2PX 0.00000 0.00000 0.00000 0.26436 0.00000 4 2PY -0.03508 0.14025 -0.11476 0.00000 0.10422 5 2PZ -0.11881 0.17625 -0.19370 0.00000 0.03124 6 3S 1.37312 0.89334 -0.15946 0.00000 -0.30438 7 3PX 0.00000 0.00000 0.00000 0.90572 0.00000 8 3PY -0.25201 0.35901 -0.39837 0.00000 0.54291 9 3PZ -0.24326 0.63269 -0.71479 0.00000 0.26804 10 4XX -0.00765 0.00296 -0.01017 0.00000 0.00915 11 4YY 0.00029 -0.00893 0.01427 0.00000 -0.00537 12 4ZZ -0.00967 -0.00615 -0.00176 0.00000 -0.00437 13 4XY 0.00000 0.00000 0.00000 -0.00020 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01218 0.00000 15 4YZ 0.00796 -0.00075 0.00548 0.00000 -0.00745 16 2 C 1S 0.06604 0.01574 -0.04869 0.00000 0.03076 17 2S -0.06331 -0.02838 0.06281 0.00000 -0.03328 18 2PX 0.00000 0.00000 0.00000 0.00391 0.00000 19 2PY -0.05004 -0.03719 -0.07513 0.00000 0.04296 20 2PZ -0.09628 0.03786 -0.03680 0.00000 -0.14038 21 3S -1.11845 -0.22364 0.79213 0.00000 -0.58054 22 3PX 0.00000 0.00000 0.00000 -0.11049 0.00000 23 3PY -0.32154 -0.35784 -0.14636 0.00000 0.31116 24 3PZ -0.12863 -0.14858 0.07782 0.00000 -0.65879 25 4XX 0.00308 0.00257 -0.00087 0.00000 0.00791 26 4YY 0.00109 0.01122 -0.01692 0.00000 0.00227 27 4ZZ 0.01375 -0.01305 0.01098 0.00000 -0.00430 28 4XY 0.00000 0.00000 0.00000 0.01710 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00661 0.00000 30 4YZ -0.00738 -0.00293 -0.00687 0.00000 0.01223 31 3 C 1S 0.01683 0.04653 0.06464 0.00000 -0.07653 32 2S -0.02986 -0.04182 -0.09812 0.00000 0.09244 33 2PX 0.00000 0.00000 0.00000 -0.09407 0.00000 34 2PY 0.03475 0.04978 -0.03148 0.00000 -0.01293 35 2PZ -0.06377 0.07644 -0.01970 0.00000 -0.05914 36 3S -0.25692 -0.98696 -0.81335 0.00000 1.22612 37 3PX 0.00000 0.00000 0.00000 -0.25908 0.00000 38 3PY 0.12968 -0.01370 -0.16118 0.00000 -0.28140 39 3PZ -0.21397 0.23558 -0.13138 0.00000 0.06077 40 4XX 0.00145 0.01103 -0.00852 0.00000 0.00039 41 4YY -0.00116 -0.00955 0.02156 0.00000 -0.00203 42 4ZZ 0.00098 0.00549 0.00036 0.00000 -0.01678 43 4XY 0.00000 0.00000 0.00000 0.00081 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00818 0.00000 45 4YZ -0.00303 0.00256 0.00326 0.00000 0.00357 46 4 C 1S 0.00000 0.00000 -0.03043 0.00000 0.00000 47 2S 0.00000 0.00000 0.04344 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.10248 0.00000 49 2PY 0.02916 -0.03966 0.00000 0.00000 -0.11267 50 2PZ 0.00000 0.00000 -0.05164 0.00000 0.00000 51 3S 0.00000 0.00000 0.41280 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.19308 0.00000 53 3PY 0.41364 0.12793 0.00000 0.00000 -0.60853 54 3PZ 0.00000 0.00000 -0.05226 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00507 0.00000 0.00000 56 4YY 0.00000 0.00000 -0.01615 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00513 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00673 0.00000 60 4YZ 0.01066 0.01213 0.00000 0.00000 -0.01459 61 5 C 1S -0.01683 -0.04653 0.06464 0.00000 0.07653 62 2S 0.02986 0.04182 -0.09812 0.00000 -0.09244 63 2PX 0.00000 0.00000 0.00000 -0.09407 0.00000 64 2PY 0.03475 0.04978 0.03148 0.00000 -0.01293 65 2PZ 0.06377 -0.07644 -0.01970 0.00000 0.05914 66 3S 0.25692 0.98696 -0.81335 0.00000 -1.22612 67 3PX 0.00000 0.00000 0.00000 -0.25908 0.00000 68 3PY 0.12968 -0.01370 0.16118 0.00000 -0.28140 69 3PZ 0.21397 -0.23558 -0.13138 0.00000 -0.06077 70 4XX -0.00145 -0.01103 -0.00852 0.00000 -0.00039 71 4YY 0.00116 0.00955 0.02156 0.00000 0.00203 72 4ZZ -0.00098 -0.00549 0.00036 0.00000 0.01678 73 4XY 0.00000 0.00000 0.00000 -0.00081 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00818 0.00000 75 4YZ -0.00303 0.00256 -0.00326 0.00000 0.00357 76 6 C 1S -0.06604 -0.01574 -0.04869 0.00000 -0.03076 77 2S 0.06331 0.02838 0.06281 0.00000 0.03328 78 2PX 0.00000 0.00000 0.00000 0.00391 0.00000 79 2PY -0.05004 -0.03719 0.07513 0.00000 0.04296 80 2PZ 0.09628 -0.03786 -0.03680 0.00000 0.14038 81 3S 1.11845 0.22364 0.79213 0.00000 0.58054 82 3PX 0.00000 0.00000 0.00000 -0.11049 0.00000 83 3PY -0.32154 -0.35784 0.14636 0.00000 0.31116 84 3PZ 0.12863 0.14858 0.07782 0.00000 0.65879 85 4XX -0.00308 -0.00257 -0.00087 0.00000 -0.00791 86 4YY -0.00109 -0.01122 -0.01692 0.00000 -0.00227 87 4ZZ -0.01375 0.01305 0.01098 0.00000 0.00430 88 4XY 0.00000 0.00000 0.00000 -0.01710 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00661 0.00000 90 4YZ -0.00738 -0.00293 0.00687 0.00000 0.01223 91 7 C 1S 0.07654 0.05433 0.01214 0.00000 -0.01340 92 2S -0.07304 -0.06386 -0.01667 0.00000 0.01444 93 2PX 0.00000 0.00000 0.00000 0.26436 0.00000 94 2PY -0.03508 0.14025 0.11476 0.00000 0.10422 95 2PZ 0.11881 -0.17625 -0.19370 0.00000 -0.03124 96 3S -1.37312 -0.89334 -0.15946 0.00000 0.30438 97 3PX 0.00000 0.00000 0.00000 0.90572 0.00000 98 3PY -0.25201 0.35901 0.39837 0.00000 0.54291 99 3PZ 0.24326 -0.63269 -0.71479 0.00000 -0.26804 100 4XX 0.00765 -0.00296 -0.01017 0.00000 -0.00915 101 4YY -0.00029 0.00893 0.01427 0.00000 0.00537 102 4ZZ 0.00967 0.00615 -0.00176 0.00000 0.00437 103 4XY 0.00000 0.00000 0.00000 0.00020 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.01218 0.00000 105 4YZ 0.00796 -0.00075 -0.00548 0.00000 -0.00745 106 8 H 1S -0.03242 0.03991 0.08536 0.00000 0.06894 107 2S -0.01268 1.22593 1.10768 0.00000 0.61143 108 9 H 1S 0.03395 -0.01107 -0.04239 0.06875 -0.02672 109 2S 0.75446 -0.11478 -0.47932 1.00719 -0.25070 110 10 H 1S 0.03395 -0.01107 -0.04239 -0.06875 -0.02672 111 2S 0.75446 -0.11478 -0.47932 -1.00719 -0.25070 112 11 H 1S -0.02441 0.00954 0.00920 -0.02690 -0.03147 113 2S -0.60006 -0.07571 -0.25844 -0.01110 -0.66443 114 12 H 1S -0.02441 0.00954 0.00920 0.02690 -0.03147 115 2S -0.60006 -0.07571 -0.25844 0.01110 -0.66443 116 13 H 1S -0.00189 -0.04216 -0.02295 -0.03793 0.02860 117 2S 0.05919 -0.55489 0.24724 -0.35368 0.55209 118 14 H 1S -0.00189 -0.04216 -0.02295 0.03793 0.02860 119 2S 0.05919 -0.55489 0.24724 0.35368 0.55209 120 15 H 1S 0.00000 0.00000 0.01147 0.03905 0.00000 121 2S 0.00000 0.00000 -0.08470 0.33072 0.00000 122 16 H 1S 0.00000 0.00000 0.01147 -0.03905 0.00000 123 2S 0.00000 0.00000 -0.08470 -0.33072 0.00000 124 17 H 1S 0.00189 0.04216 -0.02295 -0.03793 -0.02860 125 2S -0.05919 0.55489 0.24724 -0.35368 -0.55209 126 18 H 1S 0.00189 0.04216 -0.02295 0.03793 -0.02860 127 2S -0.05919 0.55489 0.24724 0.35368 -0.55209 128 19 H 1S 0.02441 -0.00954 0.00920 -0.02690 0.03147 129 2S 0.60006 0.07571 -0.25844 -0.01110 0.66443 130 20 H 1S 0.02441 -0.00954 0.00920 0.02690 0.03147 131 2S 0.60006 0.07571 -0.25844 0.01110 0.66443 132 21 H 1S 0.03242 -0.03991 0.08536 0.00000 -0.06894 133 2S 0.01268 -1.22593 1.10768 0.00000 -0.61143 134 22 H 1S -0.03395 0.01107 -0.04239 -0.06875 0.02672 135 2S -0.75446 0.11478 -0.47932 -1.00719 0.25070 136 23 H 1S -0.03395 0.01107 -0.04239 0.06875 0.02672 137 2S -0.75446 0.11478 -0.47932 1.00719 0.25070 41 42 43 44 45 (A2)--V (A1)--V (B1)--V (B1)--V (A2)--V Eigenvalues -- 0.19524 0.19606 0.20205 0.20702 0.21098 1 1 C 1S 0.00000 0.06602 0.00000 0.00000 0.00000 2 2S 0.00000 -0.06209 0.00000 0.00000 0.00000 3 2PX -0.17023 0.00000 0.05081 -0.02364 0.12107 4 2PY 0.00000 0.05264 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.06011 0.00000 0.00000 0.00000 6 3S 0.00000 -1.15286 0.00000 0.00000 0.00000 7 3PX -0.80288 0.00000 0.35490 -0.31315 0.44471 8 3PY 0.00000 0.47481 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.05221 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00211 0.00000 0.00000 0.00000 11 4YY 0.00000 0.01098 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00144 0.00000 0.00000 0.00000 13 4XY -0.01480 0.00000 0.01249 -0.01114 -0.00448 14 4XZ -0.00171 0.00000 -0.00532 -0.00068 0.01224 15 4YZ 0.00000 -0.01135 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.09477 0.00000 0.00000 0.00000 17 2S 0.00000 0.10718 0.00000 0.00000 0.00000 18 2PX 0.23694 0.00000 -0.19555 0.16930 0.02043 19 2PY 0.00000 0.01053 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.03552 0.00000 0.00000 0.00000 21 3S 0.00000 1.65089 0.00000 0.00000 0.00000 22 3PX 0.99689 0.00000 -0.86820 0.64042 0.18517 23 3PY 0.00000 0.00627 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.25674 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00069 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00852 0.00000 0.00000 0.00000 27 4ZZ 0.00000 -0.00705 0.00000 0.00000 0.00000 28 4XY -0.00482 0.00000 -0.00902 -0.00889 0.02223 29 4XZ -0.00047 0.00000 -0.00428 -0.01356 0.00113 30 4YZ 0.00000 0.00207 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.01254 0.00000 0.00000 0.00000 32 2S 0.00000 -0.02042 0.00000 0.00000 0.00000 33 2PX -0.08715 0.00000 0.23123 0.05009 -0.24891 34 2PY 0.00000 -0.02674 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.12232 0.00000 0.00000 0.00000 36 3S 0.00000 -0.14767 0.00000 0.00000 0.00000 37 3PX -0.45081 0.00000 1.02334 0.27799 -0.92451 38 3PY 0.00000 -0.38816 0.00000 0.00000 0.00000 39 3PZ 0.00000 -0.30380 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00557 0.00000 0.00000 0.00000 41 4YY 0.00000 0.01370 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00853 0.00000 0.00000 0.00000 43 4XY 0.01315 0.00000 0.00051 0.02752 0.00312 44 4XZ 0.00494 0.00000 -0.00797 -0.00144 -0.01725 45 4YZ 0.00000 0.01328 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.04768 0.00000 0.00000 0.00000 47 2S 0.00000 -0.04316 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.18853 -0.31142 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.14792 0.00000 0.00000 0.00000 51 3S 0.00000 -1.02234 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.92283 -1.18030 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 -0.31001 0.00000 0.00000 0.00000 55 4XX 0.00000 0.01231 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.02034 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.01780 0.00000 0.00000 0.00000 58 4XY -0.01211 0.00000 0.00000 0.00000 -0.02899 59 4XZ 0.00000 0.00000 -0.01320 0.01607 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.01254 0.00000 0.00000 0.00000 62 2S 0.00000 -0.02042 0.00000 0.00000 0.00000 63 2PX 0.08715 0.00000 0.23123 0.05009 0.24891 64 2PY 0.00000 0.02674 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.12232 0.00000 0.00000 0.00000 66 3S 0.00000 -0.14767 0.00000 0.00000 0.00000 67 3PX 0.45081 0.00000 1.02334 0.27799 0.92451 68 3PY 0.00000 0.38816 0.00000 0.00000 0.00000 69 3PZ 0.00000 -0.30380 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00557 0.00000 0.00000 0.00000 71 4YY 0.00000 0.01370 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00853 0.00000 0.00000 0.00000 73 4XY 0.01315 0.00000 -0.00051 -0.02752 0.00312 74 4XZ -0.00494 0.00000 -0.00797 -0.00144 0.01725 75 4YZ 0.00000 -0.01328 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.09477 0.00000 0.00000 0.00000 77 2S 0.00000 0.10718 0.00000 0.00000 0.00000 78 2PX -0.23694 0.00000 -0.19555 0.16930 -0.02043 79 2PY 0.00000 -0.01053 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.03552 0.00000 0.00000 0.00000 81 3S 0.00000 1.65089 0.00000 0.00000 0.00000 82 3PX -0.99689 0.00000 -0.86820 0.64042 -0.18517 83 3PY 0.00000 -0.00627 0.00000 0.00000 0.00000 84 3PZ 0.00000 -0.25674 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00069 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00852 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00705 0.00000 0.00000 0.00000 88 4XY -0.00482 0.00000 0.00902 0.00889 0.02223 89 4XZ 0.00047 0.00000 -0.00428 -0.01356 -0.00113 90 4YZ 0.00000 -0.00207 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.06602 0.00000 0.00000 0.00000 92 2S 0.00000 -0.06209 0.00000 0.00000 0.00000 93 2PX 0.17023 0.00000 0.05081 -0.02364 -0.12107 94 2PY 0.00000 -0.05264 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.06011 0.00000 0.00000 0.00000 96 3S 0.00000 -1.15286 0.00000 0.00000 0.00000 97 3PX 0.80288 0.00000 0.35490 -0.31315 -0.44471 98 3PY 0.00000 -0.47481 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.05221 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00211 0.00000 0.00000 0.00000 101 4YY 0.00000 0.01098 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00144 0.00000 0.00000 0.00000 103 4XY -0.01480 0.00000 -0.01249 0.01114 -0.00448 104 4XZ 0.00171 0.00000 -0.00532 -0.00068 -0.01224 105 4YZ 0.00000 0.01135 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 -0.01510 0.00000 0.00000 0.00000 107 2S 0.00000 -0.03151 0.00000 0.00000 0.00000 108 9 H 1S 0.02114 0.00999 -0.01289 -0.00382 -0.06278 109 2S 0.70433 0.49444 0.22271 -0.20729 -0.52924 110 10 H 1S -0.02114 0.00999 0.01289 0.00382 0.06278 111 2S -0.70433 0.49444 -0.22271 0.20729 0.52924 112 11 H 1S 0.01928 -0.01495 0.00486 -0.06791 -0.00375 113 2S 0.88219 -0.46740 0.71152 -0.70931 0.11132 114 12 H 1S -0.01928 -0.01495 -0.00486 0.06791 0.00375 115 2S -0.88219 -0.46740 -0.71152 0.70931 -0.11132 116 13 H 1S -0.01472 -0.03189 -0.00628 -0.00187 0.09134 117 2S 0.31938 -0.23940 0.81409 0.20477 1.00285 118 14 H 1S 0.01472 -0.03189 0.00628 0.00187 -0.09134 119 2S -0.31938 -0.23940 -0.81409 -0.20477 -1.00285 120 15 H 1S 0.00000 0.07449 -0.03042 0.09039 0.00000 121 2S 0.00000 0.73167 0.64705 1.22677 0.00000 122 16 H 1S 0.00000 0.07449 0.03042 -0.09039 0.00000 123 2S 0.00000 0.73167 -0.64705 -1.22677 0.00000 124 17 H 1S 0.01472 -0.03189 -0.00628 -0.00187 -0.09134 125 2S -0.31938 -0.23940 0.81409 0.20477 -1.00285 126 18 H 1S -0.01472 -0.03189 0.00628 0.00187 0.09134 127 2S 0.31938 -0.23940 -0.81409 -0.20477 1.00285 128 19 H 1S -0.01928 -0.01495 0.00486 -0.06791 0.00375 129 2S -0.88219 -0.46740 0.71152 -0.70931 -0.11132 130 20 H 1S 0.01928 -0.01495 -0.00486 0.06791 -0.00375 131 2S 0.88219 -0.46740 -0.71152 0.70931 0.11132 132 21 H 1S 0.00000 -0.01510 0.00000 0.00000 0.00000 133 2S 0.00000 -0.03151 0.00000 0.00000 0.00000 134 22 H 1S 0.02114 0.00999 0.01289 0.00382 -0.06278 135 2S 0.70433 0.49444 -0.22271 0.20729 -0.52924 136 23 H 1S -0.02114 0.00999 -0.01289 -0.00382 0.06278 137 2S -0.70433 0.49444 0.22271 -0.20729 0.52924 46 47 48 49 50 (A1)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 0.22510 0.24236 0.24465 0.27806 0.29763 1 1 C 1S 0.01147 -0.00372 -0.01310 0.02829 -0.03043 2 2S -0.01633 0.00509 -0.01615 -0.04796 -0.02122 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.23562 -0.02577 -0.03244 0.18849 0.08354 5 2PZ -0.08903 0.06724 0.16130 -0.07135 0.14128 6 3S -0.17512 0.01963 0.47155 -0.38035 0.95143 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.89838 0.05062 -0.46704 0.68586 -0.55066 9 3PZ -0.34054 0.47247 0.56666 -0.60520 0.59680 10 4XX -0.00658 0.00869 0.00179 -0.01658 -0.00498 11 4YY 0.01307 0.00435 -0.00771 0.01140 0.00895 12 4ZZ -0.00829 -0.01733 0.00396 0.00812 -0.01038 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 -0.00808 0.00433 0.01041 -0.01548 0.02476 16 2 C 1S -0.03037 -0.00782 0.04808 -0.01169 0.01121 17 2S 0.04047 -0.01364 -0.04952 0.00355 0.02400 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.08469 -0.19486 -0.03999 0.28827 -0.19590 20 2PZ -0.15446 -0.16986 0.10159 -0.05874 0.08713 21 3S 0.42223 0.33317 -0.76684 0.31704 -0.61160 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.53367 -0.89943 -0.37852 1.00004 -0.82169 24 3PZ -0.73747 -0.77389 0.78543 0.00761 0.62235 25 4XX 0.01468 0.00645 -0.01441 -0.00335 0.00409 26 4YY -0.02033 0.00003 0.01424 -0.00433 -0.02112 27 4ZZ 0.00108 -0.00642 0.01342 0.00626 0.01607 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 0.01096 -0.01209 0.00412 0.01760 -0.00051 31 3 C 1S 0.04840 0.03507 -0.02738 0.01698 0.06350 32 2S -0.06144 -0.04439 0.04934 -0.03364 -0.07469 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.11190 -0.13030 0.19971 0.23704 0.10350 35 2PZ -0.07644 -0.07258 -0.12324 0.02176 -0.14190 36 3S -0.84666 -0.45990 0.40473 -0.17040 -1.15164 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.24779 -1.07043 0.75764 0.82564 0.99725 39 3PZ 0.09869 -0.60600 -0.87779 0.02510 -0.68984 40 4XX 0.00054 -0.01393 -0.01110 -0.00405 -0.01559 41 4YY 0.01849 0.01393 -0.00517 0.00773 0.02336 42 4ZZ -0.01453 0.01035 0.01610 -0.00098 0.00027 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 -0.00655 0.01408 -0.00694 -0.02316 -0.01050 46 4 C 1S -0.09642 -0.01880 0.00000 0.00000 -0.09404 47 2S 0.14585 0.04325 0.00000 0.00000 0.07907 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.12968 0.32988 0.00000 50 2PZ -0.03023 0.13122 0.00000 0.00000 -0.31627 51 3S 1.24017 0.24631 0.00000 0.00000 2.17304 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 1.07304 0.87390 0.00000 54 3PZ -0.37455 1.17508 0.00000 0.00000 -1.23313 55 4XX 0.01799 -0.01462 0.00000 0.00000 0.01081 56 4YY -0.03349 -0.00881 0.00000 0.00000 -0.01120 57 4ZZ -0.00543 0.02601 0.00000 0.00000 -0.00388 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 0.01823 0.01800 0.00000 61 5 C 1S 0.04840 0.03507 0.02738 -0.01698 0.06350 62 2S -0.06144 -0.04439 -0.04934 0.03364 -0.07469 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.11190 0.13030 0.19971 0.23704 -0.10350 65 2PZ -0.07644 -0.07258 0.12324 -0.02176 -0.14190 66 3S -0.84666 -0.45990 -0.40473 0.17040 -1.15164 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.24779 1.07043 0.75764 0.82564 -0.99725 69 3PZ 0.09869 -0.60600 0.87779 -0.02510 -0.68984 70 4XX 0.00054 -0.01393 0.01110 0.00405 -0.01559 71 4YY 0.01849 0.01393 0.00517 -0.00773 0.02336 72 4ZZ -0.01453 0.01035 -0.01610 0.00098 0.00027 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 0.00655 -0.01408 -0.00694 -0.02316 0.01050 76 6 C 1S -0.03037 -0.00782 -0.04808 0.01169 0.01121 77 2S 0.04047 -0.01364 0.04952 -0.00355 0.02400 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.08469 0.19486 -0.03999 0.28827 0.19590 80 2PZ -0.15446 -0.16986 -0.10159 0.05874 0.08713 81 3S 0.42223 0.33317 0.76684 -0.31704 -0.61160 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.53367 0.89943 -0.37852 1.00004 0.82169 84 3PZ -0.73747 -0.77389 -0.78543 -0.00761 0.62235 85 4XX 0.01468 0.00645 0.01441 0.00335 0.00409 86 4YY -0.02033 0.00003 -0.01424 0.00433 -0.02112 87 4ZZ 0.00108 -0.00642 -0.01342 -0.00626 0.01607 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 -0.01096 0.01209 0.00412 0.01760 0.00051 91 7 C 1S 0.01147 -0.00372 0.01310 -0.02829 -0.03043 92 2S -0.01633 0.00509 0.01615 0.04796 -0.02122 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.23562 0.02577 -0.03244 0.18849 -0.08354 95 2PZ -0.08903 0.06724 -0.16130 0.07135 0.14128 96 3S -0.17512 0.01963 -0.47155 0.38035 0.95143 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.89838 -0.05062 -0.46704 0.68586 0.55066 99 3PZ -0.34054 0.47247 -0.56666 0.60520 0.59680 100 4XX -0.00658 0.00869 -0.00179 0.01658 -0.00498 101 4YY 0.01307 0.00435 0.00771 -0.01140 0.00895 102 4ZZ -0.00829 -0.01733 -0.00396 -0.00812 -0.01038 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 0.00808 -0.00433 0.01041 -0.01548 -0.02476 106 8 H 1S -0.01530 0.00846 0.00166 0.03085 0.09003 107 2S -0.57156 -0.20617 0.22859 0.23154 -0.36105 108 9 H 1S -0.03615 0.00569 -0.02848 0.04454 -0.00898 109 2S -0.25184 0.24719 -0.34014 0.23281 0.15526 110 10 H 1S -0.03615 0.00569 -0.02848 0.04454 -0.00898 111 2S -0.25184 0.24719 -0.34014 0.23281 0.15526 112 11 H 1S 0.05925 0.02443 0.03709 0.00341 0.02089 113 2S 0.36670 0.44975 0.18585 0.04052 -0.20054 114 12 H 1S 0.05925 0.02443 0.03709 0.00341 0.02089 115 2S 0.36670 0.44975 0.18585 0.04052 -0.20054 116 13 H 1S -0.00350 -0.03606 0.03709 0.00796 -0.04500 117 2S 0.25852 -0.17125 0.69315 -0.11104 -0.06037 118 14 H 1S -0.00350 -0.03606 0.03709 0.00796 -0.04500 119 2S 0.25852 -0.17125 0.69315 -0.11104 -0.06037 120 15 H 1S 0.03873 -0.03891 0.00000 0.00000 0.02264 121 2S -0.30718 -0.77357 0.00000 0.00000 0.16965 122 16 H 1S 0.03873 -0.03891 0.00000 0.00000 0.02264 123 2S -0.30718 -0.77357 0.00000 0.00000 0.16965 124 17 H 1S -0.00350 -0.03606 -0.03709 -0.00796 -0.04500 125 2S 0.25852 -0.17125 -0.69315 0.11104 -0.06037 126 18 H 1S -0.00350 -0.03606 -0.03709 -0.00796 -0.04500 127 2S 0.25852 -0.17125 -0.69315 0.11104 -0.06037 128 19 H 1S 0.05925 0.02443 -0.03709 -0.00341 0.02089 129 2S 0.36670 0.44975 -0.18585 -0.04052 -0.20054 130 20 H 1S 0.05925 0.02443 -0.03709 -0.00341 0.02089 131 2S 0.36670 0.44975 -0.18585 -0.04052 -0.20054 132 21 H 1S -0.01530 0.00846 -0.00166 -0.03085 0.09003 133 2S -0.57156 -0.20617 -0.22859 -0.23154 -0.36105 134 22 H 1S -0.03615 0.00569 0.02848 -0.04454 -0.00898 135 2S -0.25184 0.24719 0.34014 -0.23281 0.15526 136 23 H 1S -0.03615 0.00569 0.02848 -0.04454 -0.00898 137 2S -0.25184 0.24719 0.34014 -0.23281 0.15526 51 52 53 54 55 (B2)--V (A1)--V (B2)--V (A1)--V (A2)--V Eigenvalues -- 0.29854 0.48884 0.49250 0.51257 0.55295 1 1 C 1S -0.03150 -0.01037 0.00418 -0.00315 0.00000 2 2S 0.02216 0.05842 0.10294 -0.04860 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.31702 4 2PY -0.01474 -0.05871 -0.38506 0.11340 0.00000 5 2PZ -0.06060 -0.24091 0.04482 -0.11110 0.00000 6 3S 0.45610 -0.35874 -0.30388 0.05155 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.60102 8 3PY -0.57004 -0.04567 0.68307 -0.25610 0.00000 9 3PZ -0.11827 0.50594 -0.14976 0.03119 0.00000 10 4XX 0.00332 0.04678 0.01460 0.00970 0.00000 11 4YY -0.02925 -0.05014 -0.01115 -0.04001 0.00000 12 4ZZ 0.01608 -0.00623 0.01637 0.01261 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01230 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.06163 15 4YZ 0.00875 0.01791 -0.04533 -0.00644 0.00000 16 2 C 1S 0.07306 -0.00264 0.00919 0.01156 0.00000 17 2S -0.04364 0.02492 -0.09503 0.02560 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.20489 19 2PY 0.00316 -0.29079 0.22232 -0.20591 0.00000 20 2PZ 0.17335 0.23458 -0.02537 -0.20097 0.00000 21 3S -1.68990 -0.30563 0.74349 -0.00218 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.27992 23 3PY 0.87250 0.33564 -0.17236 0.48468 0.00000 24 3PZ 0.84633 -0.54559 -0.18607 0.51642 0.00000 25 4XX -0.00702 0.02547 -0.04016 -0.03062 0.00000 26 4YY 0.00907 -0.02043 0.07022 0.03626 0.00000 27 4ZZ 0.00395 -0.01040 -0.01053 0.01421 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00401 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.06594 30 4YZ 0.02263 0.01024 -0.02311 0.06328 0.00000 31 3 C 1S -0.06936 -0.00415 -0.01317 -0.00091 0.00000 32 2S 0.03082 -0.02412 0.06299 -0.02519 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 -0.12315 34 2PY 0.14869 0.13139 0.24912 0.39754 0.00000 35 2PZ 0.25348 -0.28794 -0.03539 0.28312 0.00000 36 3S 1.81295 -0.06446 -0.54623 0.77648 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.24400 38 3PY 0.54146 -0.24787 -0.39173 -0.53008 0.00000 39 3PZ 1.22253 0.74969 -0.06808 -0.36161 0.00000 40 4XX 0.00643 0.02372 0.03894 -0.04377 0.00000 41 4YY 0.00407 -0.01812 -0.07033 0.06847 0.00000 42 4ZZ -0.01361 -0.01647 0.00369 0.00173 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.02028 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.03954 45 4YZ 0.00166 0.03126 0.02321 0.03009 0.00000 46 4 C 1S 0.00000 -0.01056 0.00000 0.00307 0.00000 47 2S 0.00000 0.03495 0.00000 0.07050 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.16511 0.00000 -0.44892 0.00000 0.00000 50 2PZ 0.00000 0.34380 0.00000 -0.16919 0.00000 51 3S 0.00000 -0.70530 0.00000 -0.58558 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -1.29737 0.00000 0.70441 0.00000 0.00000 54 3PZ 0.00000 -0.66175 0.00000 0.68553 0.00000 55 4XX 0.00000 0.05887 0.00000 0.01185 0.00000 56 4YY 0.00000 -0.08379 0.00000 -0.03446 0.00000 57 4ZZ 0.00000 -0.00936 0.00000 0.01596 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.02273 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00895 0.00000 0.05009 0.00000 0.00000 61 5 C 1S 0.06936 -0.00415 0.01317 -0.00091 0.00000 62 2S -0.03082 -0.02412 -0.06299 -0.02519 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.12315 64 2PY 0.14869 -0.13139 0.24912 -0.39754 0.00000 65 2PZ -0.25348 -0.28794 0.03539 0.28312 0.00000 66 3S -1.81295 -0.06446 0.54623 0.77648 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.24400 68 3PY 0.54146 0.24787 -0.39173 0.53008 0.00000 69 3PZ -1.22253 0.74969 0.06808 -0.36161 0.00000 70 4XX -0.00643 0.02372 -0.03894 -0.04377 0.00000 71 4YY -0.00407 -0.01812 0.07033 0.06847 0.00000 72 4ZZ 0.01361 -0.01647 -0.00369 0.00173 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.02028 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03954 75 4YZ 0.00166 -0.03126 0.02321 -0.03009 0.00000 76 6 C 1S -0.07306 -0.00264 -0.00919 0.01156 0.00000 77 2S 0.04364 0.02492 0.09503 0.02560 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.20489 79 2PY 0.00316 0.29079 0.22232 0.20591 0.00000 80 2PZ -0.17335 0.23458 0.02537 -0.20097 0.00000 81 3S 1.68990 -0.30563 -0.74349 -0.00218 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.27992 83 3PY 0.87250 -0.33564 -0.17236 -0.48468 0.00000 84 3PZ -0.84633 -0.54559 0.18607 0.51642 0.00000 85 4XX 0.00702 0.02547 0.04016 -0.03062 0.00000 86 4YY -0.00907 -0.02043 -0.07022 0.03626 0.00000 87 4ZZ -0.00395 -0.01040 0.01053 0.01421 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00401 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.06594 90 4YZ 0.02263 -0.01024 -0.02311 -0.06328 0.00000 91 7 C 1S 0.03150 -0.01037 -0.00418 -0.00315 0.00000 92 2S -0.02216 0.05842 -0.10294 -0.04860 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.31702 94 2PY -0.01474 0.05871 -0.38506 -0.11340 0.00000 95 2PZ 0.06060 -0.24091 -0.04482 -0.11110 0.00000 96 3S -0.45610 -0.35874 0.30388 0.05155 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 -0.60102 98 3PY -0.57004 0.04567 0.68307 0.25610 0.00000 99 3PZ 0.11827 0.50594 0.14976 0.03119 0.00000 100 4XX -0.00332 0.04678 -0.01460 0.00970 0.00000 101 4YY 0.02925 -0.05014 0.01115 -0.04001 0.00000 102 4ZZ -0.01608 -0.00623 -0.01637 0.01261 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 -0.01230 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.06163 105 4YZ 0.00875 -0.01791 -0.04533 0.00644 0.00000 106 8 H 1S 0.02426 -0.06762 0.18906 -0.11744 0.00000 107 2S -0.20882 0.05875 -0.08465 0.11365 0.00000 108 9 H 1S -0.03935 0.13059 -0.02107 0.08092 -0.24943 109 2S 0.22294 0.06956 0.02010 -0.05712 -0.05087 110 10 H 1S -0.03935 0.13059 -0.02107 0.08092 0.24943 111 2S 0.22294 0.06956 0.02010 -0.05712 0.05087 112 11 H 1S 0.02503 0.05690 0.10831 -0.09938 0.26003 113 2S 0.04069 0.07692 -0.04654 -0.05064 -0.05069 114 12 H 1S 0.02503 0.05690 0.10831 -0.09938 -0.26003 115 2S 0.04069 0.07692 -0.04654 -0.05064 0.05069 116 13 H 1S -0.00999 0.07021 -0.11535 -0.13459 -0.16158 117 2S -0.24795 0.10262 0.02758 -0.04613 -0.00688 118 14 H 1S -0.00999 0.07021 -0.11535 -0.13459 0.16158 119 2S -0.24795 0.10262 0.02758 -0.04613 0.00688 120 15 H 1S 0.00000 0.18011 0.00000 0.04053 0.00000 121 2S 0.00000 0.08320 0.00000 -0.08144 0.00000 122 16 H 1S 0.00000 0.18011 0.00000 0.04053 0.00000 123 2S 0.00000 0.08320 0.00000 -0.08144 0.00000 124 17 H 1S 0.00999 0.07021 0.11535 -0.13459 0.16158 125 2S 0.24795 0.10262 -0.02758 -0.04613 0.00688 126 18 H 1S 0.00999 0.07021 0.11535 -0.13459 -0.16158 127 2S 0.24795 0.10262 -0.02758 -0.04613 -0.00688 128 19 H 1S -0.02503 0.05690 -0.10831 -0.09938 -0.26003 129 2S -0.04069 0.07692 0.04654 -0.05064 0.05069 130 20 H 1S -0.02503 0.05690 -0.10831 -0.09938 0.26003 131 2S -0.04069 0.07692 0.04654 -0.05064 -0.05069 132 21 H 1S -0.02426 -0.06762 -0.18906 -0.11744 0.00000 133 2S 0.20882 0.05875 0.08465 0.11365 0.00000 134 22 H 1S 0.03935 0.13059 0.02107 0.08092 -0.24943 135 2S -0.22294 0.06956 -0.02010 -0.05712 -0.05087 136 23 H 1S 0.03935 0.13059 0.02107 0.08092 0.24943 137 2S -0.22294 0.06956 -0.02010 -0.05712 0.05087 56 57 58 59 60 (B2)--V (B1)--V (B1)--V (A1)--V (A2)--V Eigenvalues -- 0.55654 0.55808 0.56883 0.59588 0.61338 1 1 C 1S -0.00083 0.00000 0.00000 -0.01967 0.00000 2 2S 0.01446 0.00000 0.00000 0.16841 0.00000 3 2PX 0.00000 -0.40729 0.12956 0.00000 -0.42293 4 2PY -0.00353 0.00000 0.00000 -0.51000 0.00000 5 2PZ 0.39236 0.00000 0.00000 0.32661 0.00000 6 3S 0.29619 0.00000 0.00000 -0.00648 0.00000 7 3PX 0.00000 0.78049 -0.25665 0.00000 0.91134 8 3PY -0.09324 0.00000 0.00000 0.73364 0.00000 9 3PZ -0.82397 0.00000 0.00000 -0.48199 0.00000 10 4XX -0.05070 0.00000 0.00000 0.00772 0.00000 11 4YY 0.04890 0.00000 0.00000 -0.00144 0.00000 12 4ZZ 0.01738 0.00000 0.00000 0.00906 0.00000 13 4XY 0.00000 -0.00683 -0.01222 0.00000 0.02465 14 4XZ 0.00000 0.07134 -0.01166 0.00000 0.04765 15 4YZ 0.00175 0.00000 0.00000 -0.02258 0.00000 16 2 C 1S 0.01962 0.00000 0.00000 0.03012 0.00000 17 2S 0.04257 0.00000 0.00000 -0.09541 0.00000 18 2PX 0.00000 -0.18271 -0.05010 0.00000 0.18541 19 2PY 0.01418 0.00000 0.00000 -0.06418 0.00000 20 2PZ -0.31334 0.00000 0.00000 -0.05516 0.00000 21 3S -0.18220 0.00000 0.00000 0.35071 0.00000 22 3PX 0.00000 0.20371 0.13135 0.00000 -0.45332 23 3PY 0.20866 0.00000 0.00000 0.06136 0.00000 24 3PZ 0.91102 0.00000 0.00000 0.15268 0.00000 25 4XX -0.03209 0.00000 0.00000 -0.05144 0.00000 26 4YY 0.04012 0.00000 0.00000 0.05795 0.00000 27 4ZZ 0.02225 0.00000 0.00000 0.02237 0.00000 28 4XY 0.00000 0.01317 -0.02370 0.00000 0.02835 29 4XZ 0.00000 -0.05756 -0.02509 0.00000 0.02944 30 4YZ -0.02188 0.00000 0.00000 -0.04944 0.00000 31 3 C 1S -0.01564 0.00000 0.00000 0.01766 0.00000 32 2S 0.08571 0.00000 0.00000 -0.05910 0.00000 33 2PX 0.00000 -0.01267 -0.24652 0.00000 0.38134 34 2PY -0.23057 0.00000 0.00000 0.34320 0.00000 35 2PZ 0.31322 0.00000 0.00000 -0.16671 0.00000 36 3S 0.32485 0.00000 0.00000 -0.27551 0.00000 37 3PX 0.00000 0.08874 0.39371 0.00000 -0.58595 38 3PY 0.56585 0.00000 0.00000 0.02608 0.00000 39 3PZ -0.44395 0.00000 0.00000 0.12682 0.00000 40 4XX -0.01270 0.00000 0.00000 0.00449 0.00000 41 4YY 0.02883 0.00000 0.00000 -0.01607 0.00000 42 4ZZ 0.00099 0.00000 0.00000 0.00567 0.00000 43 4XY 0.00000 0.01928 -0.02131 0.00000 -0.00723 44 4XZ 0.00000 0.01444 0.07506 0.00000 -0.06626 45 4YZ 0.02960 0.00000 0.00000 0.00123 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 -0.05641 0.00000 47 2S 0.00000 0.00000 0.00000 0.06554 0.00000 48 2PX 0.00000 0.10667 -0.35376 0.00000 0.00000 49 2PY -0.30956 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.03337 0.00000 51 3S 0.00000 0.00000 0.00000 0.47181 0.00000 52 3PX 0.00000 -0.20184 0.60020 0.00000 0.00000 53 3PY 0.30920 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.38351 0.00000 55 4XX 0.00000 0.00000 0.00000 0.04162 0.00000 56 4YY 0.00000 0.00000 0.00000 -0.04343 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.03835 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.03840 59 4XZ 0.00000 0.00620 -0.09774 0.00000 0.00000 60 4YZ -0.06720 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.01564 0.00000 0.00000 0.01766 0.00000 62 2S -0.08571 0.00000 0.00000 -0.05910 0.00000 63 2PX 0.00000 -0.01267 -0.24652 0.00000 -0.38134 64 2PY -0.23057 0.00000 0.00000 -0.34320 0.00000 65 2PZ -0.31322 0.00000 0.00000 -0.16671 0.00000 66 3S -0.32485 0.00000 0.00000 -0.27551 0.00000 67 3PX 0.00000 0.08874 0.39371 0.00000 0.58595 68 3PY 0.56585 0.00000 0.00000 -0.02608 0.00000 69 3PZ 0.44395 0.00000 0.00000 0.12682 0.00000 70 4XX 0.01270 0.00000 0.00000 0.00449 0.00000 71 4YY -0.02883 0.00000 0.00000 -0.01607 0.00000 72 4ZZ -0.00099 0.00000 0.00000 0.00567 0.00000 73 4XY 0.00000 -0.01928 0.02131 0.00000 -0.00723 74 4XZ 0.00000 0.01444 0.07506 0.00000 0.06626 75 4YZ 0.02960 0.00000 0.00000 -0.00123 0.00000 76 6 C 1S -0.01962 0.00000 0.00000 0.03012 0.00000 77 2S -0.04257 0.00000 0.00000 -0.09541 0.00000 78 2PX 0.00000 -0.18271 -0.05010 0.00000 -0.18541 79 2PY 0.01418 0.00000 0.00000 0.06418 0.00000 80 2PZ 0.31334 0.00000 0.00000 -0.05516 0.00000 81 3S 0.18220 0.00000 0.00000 0.35071 0.00000 82 3PX 0.00000 0.20371 0.13135 0.00000 0.45332 83 3PY 0.20866 0.00000 0.00000 -0.06136 0.00000 84 3PZ -0.91102 0.00000 0.00000 0.15268 0.00000 85 4XX 0.03209 0.00000 0.00000 -0.05144 0.00000 86 4YY -0.04012 0.00000 0.00000 0.05795 0.00000 87 4ZZ -0.02225 0.00000 0.00000 0.02237 0.00000 88 4XY 0.00000 -0.01317 0.02370 0.00000 0.02835 89 4XZ 0.00000 -0.05756 -0.02509 0.00000 -0.02944 90 4YZ -0.02188 0.00000 0.00000 0.04944 0.00000 91 7 C 1S 0.00083 0.00000 0.00000 -0.01967 0.00000 92 2S -0.01446 0.00000 0.00000 0.16841 0.00000 93 2PX 0.00000 -0.40729 0.12956 0.00000 0.42293 94 2PY -0.00353 0.00000 0.00000 0.51000 0.00000 95 2PZ -0.39236 0.00000 0.00000 0.32661 0.00000 96 3S -0.29619 0.00000 0.00000 -0.00648 0.00000 97 3PX 0.00000 0.78049 -0.25665 0.00000 -0.91134 98 3PY -0.09324 0.00000 0.00000 -0.73364 0.00000 99 3PZ 0.82397 0.00000 0.00000 -0.48199 0.00000 100 4XX 0.05070 0.00000 0.00000 0.00772 0.00000 101 4YY -0.04890 0.00000 0.00000 -0.00144 0.00000 102 4ZZ -0.01738 0.00000 0.00000 0.00906 0.00000 103 4XY 0.00000 0.00683 0.01222 0.00000 0.02465 104 4XZ 0.00000 0.07134 -0.01166 0.00000 -0.04765 105 4YZ 0.00175 0.00000 0.00000 0.02258 0.00000 106 8 H 1S -0.09881 0.00000 0.00000 -0.14901 0.00000 107 2S -0.03294 0.00000 0.00000 -0.05255 0.00000 108 9 H 1S 0.14348 0.28019 -0.03342 -0.04295 -0.14217 109 2S 0.13122 0.07296 -0.03214 -0.11735 -0.16340 110 10 H 1S 0.14348 -0.28019 0.03342 -0.04295 0.14217 111 2S 0.13122 -0.07296 0.03214 -0.11735 0.16340 112 11 H 1S 0.06409 -0.22257 -0.10620 -0.04923 -0.09991 113 2S 0.06740 0.06709 -0.01826 0.06212 -0.07241 114 12 H 1S 0.06409 0.22257 0.10620 -0.04923 0.09991 115 2S 0.06740 -0.06709 0.01826 0.06212 0.07241 116 13 H 1S 0.08027 0.07005 0.29190 0.05960 0.20459 117 2S 0.08373 0.03365 -0.03332 0.05604 -0.03082 118 14 H 1S 0.08027 -0.07005 -0.29190 0.05960 -0.20459 119 2S 0.08373 -0.03365 0.03332 0.05604 0.03082 120 15 H 1S 0.00000 0.01501 -0.37873 -0.00624 0.00000 121 2S 0.00000 0.00794 0.02563 -0.09300 0.00000 122 16 H 1S 0.00000 -0.01501 0.37873 -0.00624 0.00000 123 2S 0.00000 -0.00794 -0.02563 -0.09300 0.00000 124 17 H 1S -0.08027 0.07005 0.29190 0.05960 -0.20459 125 2S -0.08373 0.03365 -0.03332 0.05604 0.03082 126 18 H 1S -0.08027 -0.07005 -0.29190 0.05960 0.20459 127 2S -0.08373 -0.03365 0.03332 0.05604 -0.03082 128 19 H 1S -0.06409 -0.22257 -0.10620 -0.04923 0.09991 129 2S -0.06740 0.06709 -0.01826 0.06212 0.07241 130 20 H 1S -0.06409 0.22257 0.10620 -0.04923 -0.09991 131 2S -0.06740 -0.06709 0.01826 0.06212 -0.07241 132 21 H 1S 0.09881 0.00000 0.00000 -0.14901 0.00000 133 2S 0.03294 0.00000 0.00000 -0.05255 0.00000 134 22 H 1S -0.14348 -0.28019 0.03342 -0.04295 -0.14217 135 2S -0.13122 -0.07296 0.03214 -0.11735 -0.16340 136 23 H 1S -0.14348 0.28019 -0.03342 -0.04295 0.14217 137 2S -0.13122 0.07296 -0.03214 -0.11735 0.16340 61 62 63 64 65 (B2)--V (A1)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 0.61871 0.64763 0.67381 0.70257 0.70428 1 1 C 1S 0.00624 0.00202 -0.03148 0.00000 0.00949 2 2S -0.06515 -0.03478 0.17619 0.00000 -0.05121 3 2PX 0.00000 0.00000 0.00000 0.39942 0.00000 4 2PY 0.08417 -0.10795 -0.42294 0.00000 0.07592 5 2PZ -0.25315 -0.31861 0.29325 0.00000 -0.18505 6 3S 0.15314 0.08527 -0.31532 0.00000 0.30346 7 3PX 0.00000 0.00000 0.00000 -1.10285 0.00000 8 3PY -0.07675 0.34571 0.80054 0.00000 -0.13942 9 3PZ 0.42262 0.84486 -0.58347 0.00000 0.37303 10 4XX 0.02460 0.03927 0.01762 0.00000 0.01109 11 4YY -0.02354 -0.02563 -0.02057 0.00000 0.01089 12 4ZZ -0.00349 -0.02215 -0.00629 0.00000 -0.00630 13 4XY 0.00000 0.00000 0.00000 -0.04095 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02656 0.00000 15 4YZ -0.03424 -0.03476 0.02440 0.00000 -0.04832 16 2 C 1S -0.02916 -0.00516 0.02367 0.00000 -0.03650 17 2S 0.20146 -0.09764 -0.13576 0.00000 0.25614 18 2PX 0.00000 0.00000 0.00000 -0.50877 0.00000 19 2PY -0.31483 0.31505 -0.45017 0.00000 -0.13677 20 2PZ -0.47378 0.26322 0.08736 0.00000 -0.46570 21 3S 0.04685 0.47086 0.47143 0.00000 -0.63043 22 3PX 0.00000 0.00000 0.00000 1.25344 0.00000 23 3PY 0.21786 -0.90471 0.76233 0.00000 0.14905 24 3PZ 0.74596 -0.79840 -0.26483 0.00000 1.00754 25 4XX -0.01449 0.00651 -0.02144 0.00000 0.00062 26 4YY 0.02309 -0.00428 0.01647 0.00000 -0.01349 27 4ZZ 0.00618 -0.01540 0.01405 0.00000 0.00398 28 4XY 0.00000 0.00000 0.00000 -0.01140 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.05558 0.00000 30 4YZ 0.02835 0.01176 -0.03986 0.00000 -0.03258 31 3 C 1S 0.04151 0.02175 0.02225 0.00000 0.03990 32 2S -0.05078 0.03404 -0.09908 0.00000 -0.17942 33 2PX 0.00000 0.00000 0.00000 -0.03850 0.00000 34 2PY 0.02160 0.24234 0.14083 0.00000 -0.28367 35 2PZ 0.08270 -0.01654 -0.02416 0.00000 -0.30343 36 3S -0.16737 -0.62251 0.45933 0.00000 0.21522 37 3PX 0.00000 0.00000 0.00000 -0.02368 0.00000 38 3PY 0.00151 -0.61699 -0.12375 0.00000 0.72558 39 3PZ -0.45656 -0.32030 0.23658 0.00000 0.45928 40 4XX -0.03862 0.00344 -0.03018 0.00000 -0.00303 41 4YY 0.04342 0.00092 0.01553 0.00000 0.01244 42 4ZZ 0.03205 0.01165 0.02709 0.00000 0.00597 43 4XY 0.00000 0.00000 0.00000 0.04075 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.01540 0.00000 45 4YZ 0.05523 -0.07258 -0.01896 0.00000 0.01614 46 4 C 1S 0.00000 -0.03357 0.00000 0.00000 -0.02578 47 2S 0.00000 0.27101 0.00000 0.00000 0.06171 48 2PX 0.00000 0.00000 0.00000 0.45281 0.00000 49 2PY 0.09558 0.00000 0.58379 0.00000 0.00000 50 2PZ 0.00000 -0.60551 0.00000 0.00000 -0.21336 51 3S 0.00000 -0.12133 0.00000 0.00000 0.47447 52 3PX 0.00000 0.00000 0.00000 -0.84524 0.00000 53 3PY 0.43239 0.00000 -0.75297 0.00000 0.00000 54 3PZ 0.00000 1.10877 0.00000 0.00000 -0.06104 55 4XX 0.00000 -0.01455 0.00000 0.00000 -0.01013 56 4YY 0.00000 0.03962 0.00000 0.00000 -0.00164 57 4ZZ 0.00000 0.00485 0.00000 0.00000 0.00283 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.06359 0.00000 60 4YZ 0.01249 0.00000 0.01128 0.00000 0.00000 61 5 C 1S -0.04151 0.02175 -0.02225 0.00000 0.03990 62 2S 0.05078 0.03404 0.09908 0.00000 -0.17942 63 2PX 0.00000 0.00000 0.00000 -0.03850 0.00000 64 2PY 0.02160 -0.24234 0.14083 0.00000 0.28367 65 2PZ -0.08270 -0.01654 0.02416 0.00000 -0.30343 66 3S 0.16737 -0.62251 -0.45933 0.00000 0.21522 67 3PX 0.00000 0.00000 0.00000 -0.02368 0.00000 68 3PY 0.00151 0.61699 -0.12375 0.00000 -0.72558 69 3PZ 0.45656 -0.32030 -0.23658 0.00000 0.45928 70 4XX 0.03862 0.00344 0.03018 0.00000 -0.00303 71 4YY -0.04342 0.00092 -0.01553 0.00000 0.01244 72 4ZZ -0.03205 0.01165 -0.02709 0.00000 0.00597 73 4XY 0.00000 0.00000 0.00000 -0.04075 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.01540 0.00000 75 4YZ 0.05523 0.07258 -0.01896 0.00000 -0.01614 76 6 C 1S 0.02916 -0.00516 -0.02367 0.00000 -0.03650 77 2S -0.20146 -0.09764 0.13576 0.00000 0.25614 78 2PX 0.00000 0.00000 0.00000 -0.50877 0.00000 79 2PY -0.31483 -0.31505 -0.45017 0.00000 0.13677 80 2PZ 0.47378 0.26322 -0.08736 0.00000 -0.46570 81 3S -0.04685 0.47086 -0.47143 0.00000 -0.63043 82 3PX 0.00000 0.00000 0.00000 1.25344 0.00000 83 3PY 0.21786 0.90471 0.76233 0.00000 -0.14905 84 3PZ -0.74596 -0.79840 0.26483 0.00000 1.00754 85 4XX 0.01449 0.00651 0.02144 0.00000 0.00062 86 4YY -0.02309 -0.00428 -0.01647 0.00000 -0.01349 87 4ZZ -0.00618 -0.01540 -0.01405 0.00000 0.00398 88 4XY 0.00000 0.00000 0.00000 0.01140 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.05558 0.00000 90 4YZ 0.02835 -0.01176 -0.03986 0.00000 0.03258 91 7 C 1S -0.00624 0.00202 0.03148 0.00000 0.00949 92 2S 0.06515 -0.03478 -0.17619 0.00000 -0.05121 93 2PX 0.00000 0.00000 0.00000 0.39942 0.00000 94 2PY 0.08417 0.10795 -0.42294 0.00000 -0.07592 95 2PZ 0.25315 -0.31861 -0.29325 0.00000 -0.18505 96 3S -0.15314 0.08527 0.31532 0.00000 0.30346 97 3PX 0.00000 0.00000 0.00000 -1.10285 0.00000 98 3PY -0.07675 -0.34571 0.80054 0.00000 0.13942 99 3PZ -0.42262 0.84486 0.58347 0.00000 0.37303 100 4XX -0.02460 0.03927 -0.01762 0.00000 0.01109 101 4YY 0.02354 -0.02563 0.02057 0.00000 0.01089 102 4ZZ 0.00349 -0.02215 0.00629 0.00000 -0.00630 103 4XY 0.00000 0.00000 0.00000 0.04095 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.02656 0.00000 105 4YZ -0.03424 0.03476 0.02440 0.00000 0.04832 106 8 H 1S 0.21399 -0.14574 0.10446 0.00000 -0.16916 107 2S 0.01035 -0.16611 0.14499 0.00000 -0.01307 108 9 H 1S -0.11337 0.08756 0.07087 -0.04210 0.06828 109 2S -0.03976 0.13592 0.16725 -0.35884 0.06727 110 10 H 1S -0.11337 0.08756 0.07087 0.04210 0.06828 111 2S -0.03976 0.13592 0.16725 0.35884 0.06727 112 11 H 1S 0.14393 0.01434 -0.07442 -0.12152 -0.16003 113 2S 0.16406 0.10659 -0.09208 -0.29251 -0.23987 114 12 H 1S 0.14393 0.01434 -0.07442 0.12152 -0.16003 115 2S 0.16406 0.10659 -0.09208 0.29251 -0.23987 116 13 H 1S -0.01417 0.04231 -0.03760 0.03046 0.16329 117 2S -0.05126 0.01392 -0.07734 -0.05501 0.16670 118 14 H 1S -0.01417 0.04231 -0.03760 -0.03046 0.16329 119 2S -0.05126 0.01392 -0.07734 0.05501 0.16670 120 15 H 1S 0.00000 -0.16908 0.00000 0.13044 -0.09106 121 2S 0.00000 -0.22755 0.00000 0.11306 -0.05834 122 16 H 1S 0.00000 -0.16908 0.00000 -0.13044 -0.09106 123 2S 0.00000 -0.22755 0.00000 -0.11306 -0.05834 124 17 H 1S 0.01417 0.04231 0.03760 0.03046 0.16329 125 2S 0.05126 0.01392 0.07734 -0.05501 0.16670 126 18 H 1S 0.01417 0.04231 0.03760 -0.03046 0.16329 127 2S 0.05126 0.01392 0.07734 0.05501 0.16670 128 19 H 1S -0.14393 0.01434 0.07442 -0.12152 -0.16003 129 2S -0.16406 0.10659 0.09208 -0.29251 -0.23987 130 20 H 1S -0.14393 0.01434 0.07442 0.12152 -0.16003 131 2S -0.16406 0.10659 0.09208 0.29251 -0.23987 132 21 H 1S -0.21399 -0.14574 -0.10446 0.00000 -0.16916 133 2S -0.01035 -0.16611 -0.14499 0.00000 -0.01307 134 22 H 1S 0.11337 0.08756 -0.07087 0.04210 0.06828 135 2S 0.03976 0.13592 -0.16725 0.35884 0.06727 136 23 H 1S 0.11337 0.08756 -0.07087 -0.04210 0.06828 137 2S 0.03976 0.13592 -0.16725 -0.35884 0.06727 66 67 68 69 70 (A1)--V (B2)--V (A2)--V (B2)--V (B1)--V Eigenvalues -- 0.73706 0.75097 0.79982 0.81930 0.82389 1 1 C 1S -0.02790 0.00558 0.00000 -0.03269 0.00000 2 2S 0.08608 0.03376 0.00000 -0.03923 0.00000 3 2PX 0.00000 0.00000 0.32290 0.00000 0.12620 4 2PY -0.25687 0.18464 0.00000 -0.05880 0.00000 5 2PZ 0.00024 0.23813 0.00000 -0.17350 0.00000 6 3S -0.42147 -0.26774 0.00000 -0.10176 0.00000 7 3PX 0.00000 0.00000 -0.97188 0.00000 -0.37693 8 3PY 0.93014 -0.51864 0.00000 0.77208 0.00000 9 3PZ -0.18364 -0.81593 0.00000 0.06014 0.00000 10 4XX 0.02010 -0.02956 0.00000 -0.00660 0.00000 11 4YY -0.02490 0.00524 0.00000 -0.01692 0.00000 12 4ZZ -0.02143 0.03733 0.00000 -0.01910 0.00000 13 4XY 0.00000 0.00000 -0.03811 0.00000 -0.00390 14 4XZ 0.00000 0.00000 0.02237 0.00000 0.02971 15 4YZ 0.02945 0.00974 0.00000 0.00387 0.00000 16 2 C 1S 0.00120 -0.01421 0.00000 -0.01836 0.00000 17 2S -0.08518 0.12826 0.00000 -0.06090 0.00000 18 2PX 0.00000 0.00000 -0.57752 0.00000 -0.30664 19 2PY -0.49010 -0.17759 0.00000 -0.28733 0.00000 20 2PZ 0.21845 -0.18600 0.00000 0.34809 0.00000 21 3S 0.44751 -0.93853 0.00000 0.03480 0.00000 22 3PX 0.00000 0.00000 1.63210 0.00000 0.95241 23 3PY 0.97517 1.17320 0.00000 0.84695 0.00000 24 3PZ -0.60628 0.75954 0.00000 -0.46773 0.00000 25 4XX 0.00793 0.00465 0.00000 -0.01596 0.00000 26 4YY 0.01130 -0.03563 0.00000 0.01879 0.00000 27 4ZZ -0.01977 0.00399 0.00000 -0.02355 0.00000 28 4XY 0.00000 0.00000 0.02171 0.00000 0.01138 29 4XZ 0.00000 0.00000 -0.01778 0.00000 0.02528 30 4YZ -0.03260 -0.03055 0.00000 -0.02942 0.00000 31 3 C 1S 0.00904 -0.00044 0.00000 -0.00772 0.00000 32 2S 0.02922 -0.29958 0.00000 0.00357 0.00000 33 2PX 0.00000 0.00000 0.52936 0.00000 0.60533 34 2PY -0.33639 -0.08775 0.00000 -0.36722 0.00000 35 2PZ 0.24026 -0.63856 0.00000 -0.08065 0.00000 36 3S 0.32281 1.48568 0.00000 -0.40332 0.00000 37 3PX 0.00000 0.00000 -1.38482 0.00000 -1.69942 38 3PY 0.30358 0.43407 0.00000 1.08058 0.00000 39 3PZ -0.22380 1.94738 0.00000 -0.19201 0.00000 40 4XX -0.01446 0.02083 0.00000 -0.01748 0.00000 41 4YY 0.01080 0.01878 0.00000 -0.00635 0.00000 42 4ZZ 0.02408 -0.05331 0.00000 0.00711 0.00000 43 4XY 0.00000 0.00000 0.01574 0.00000 -0.00867 44 4XZ 0.00000 0.00000 -0.01740 0.00000 0.03236 45 4YZ 0.00480 0.03322 0.00000 0.03654 0.00000 46 4 C 1S 0.02646 0.00000 0.00000 0.00000 0.00000 47 2S 0.05190 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.68166 49 2PY 0.00000 -0.02522 0.00000 -0.40508 0.00000 50 2PZ -0.39211 0.00000 0.00000 0.00000 0.00000 51 3S 0.16629 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 1.94818 53 3PY 0.00000 -0.93722 0.00000 1.48444 0.00000 54 3PZ 0.68106 0.00000 0.00000 0.00000 0.00000 55 4XX -0.02681 0.00000 0.00000 0.00000 0.00000 56 4YY 0.01783 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.04769 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.03219 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.02736 60 4YZ 0.00000 0.06140 0.00000 -0.05083 0.00000 61 5 C 1S 0.00904 0.00044 0.00000 0.00772 0.00000 62 2S 0.02922 0.29958 0.00000 -0.00357 0.00000 63 2PX 0.00000 0.00000 -0.52936 0.00000 0.60533 64 2PY 0.33639 -0.08775 0.00000 -0.36722 0.00000 65 2PZ 0.24026 0.63856 0.00000 0.08065 0.00000 66 3S 0.32281 -1.48568 0.00000 0.40332 0.00000 67 3PX 0.00000 0.00000 1.38482 0.00000 -1.69942 68 3PY -0.30358 0.43407 0.00000 1.08058 0.00000 69 3PZ -0.22380 -1.94738 0.00000 0.19201 0.00000 70 4XX -0.01446 -0.02083 0.00000 0.01748 0.00000 71 4YY 0.01080 -0.01878 0.00000 0.00635 0.00000 72 4ZZ 0.02408 0.05331 0.00000 -0.00711 0.00000 73 4XY 0.00000 0.00000 0.01574 0.00000 0.00867 74 4XZ 0.00000 0.00000 0.01740 0.00000 0.03236 75 4YZ -0.00480 0.03322 0.00000 0.03654 0.00000 76 6 C 1S 0.00120 0.01421 0.00000 0.01836 0.00000 77 2S -0.08518 -0.12826 0.00000 0.06090 0.00000 78 2PX 0.00000 0.00000 0.57752 0.00000 -0.30664 79 2PY 0.49010 -0.17759 0.00000 -0.28733 0.00000 80 2PZ 0.21845 0.18600 0.00000 -0.34809 0.00000 81 3S 0.44751 0.93853 0.00000 -0.03480 0.00000 82 3PX 0.00000 0.00000 -1.63210 0.00000 0.95241 83 3PY -0.97517 1.17320 0.00000 0.84695 0.00000 84 3PZ -0.60628 -0.75954 0.00000 0.46773 0.00000 85 4XX 0.00793 -0.00465 0.00000 0.01596 0.00000 86 4YY 0.01130 0.03563 0.00000 -0.01879 0.00000 87 4ZZ -0.01977 -0.00399 0.00000 0.02355 0.00000 88 4XY 0.00000 0.00000 0.02171 0.00000 -0.01138 89 4XZ 0.00000 0.00000 0.01778 0.00000 0.02528 90 4YZ 0.03260 -0.03055 0.00000 -0.02942 0.00000 91 7 C 1S -0.02790 -0.00558 0.00000 0.03269 0.00000 92 2S 0.08608 -0.03376 0.00000 0.03923 0.00000 93 2PX 0.00000 0.00000 -0.32290 0.00000 0.12620 94 2PY 0.25687 0.18464 0.00000 -0.05880 0.00000 95 2PZ 0.00024 -0.23813 0.00000 0.17350 0.00000 96 3S -0.42147 0.26774 0.00000 0.10176 0.00000 97 3PX 0.00000 0.00000 0.97188 0.00000 -0.37693 98 3PY -0.93014 -0.51864 0.00000 0.77208 0.00000 99 3PZ -0.18364 0.81593 0.00000 -0.06014 0.00000 100 4XX 0.02010 0.02956 0.00000 0.00660 0.00000 101 4YY -0.02490 -0.00524 0.00000 0.01692 0.00000 102 4ZZ -0.02143 -0.03733 0.00000 0.01910 0.00000 103 4XY 0.00000 0.00000 -0.03811 0.00000 0.00390 104 4XZ 0.00000 0.00000 -0.02237 0.00000 0.02971 105 4YZ -0.02945 0.00974 0.00000 0.00387 0.00000 106 8 H 1S -0.15537 -0.08178 0.00000 0.27247 0.00000 107 2S -0.33934 -0.40617 0.00000 0.35551 0.00000 108 9 H 1S -0.11483 0.00589 -0.10701 0.23585 0.09574 109 2S -0.07512 0.16597 0.49619 -0.00485 -0.24032 110 10 H 1S -0.11483 0.00589 0.10701 0.23585 -0.09574 111 2S -0.07512 0.16597 -0.49619 -0.00485 0.24032 112 11 H 1S 0.02938 0.09857 -0.04696 0.21325 0.11567 113 2S 0.13382 0.15922 0.63149 -0.17968 -0.45451 114 12 H 1S 0.02938 0.09857 0.04696 0.21325 -0.11567 115 2S 0.13382 0.15922 -0.63149 -0.17968 0.45451 116 13 H 1S 0.06764 -0.06674 -0.03914 0.13694 0.18232 117 2S -0.03869 -0.35939 0.54080 0.00472 -0.81273 118 14 H 1S 0.06764 -0.06674 0.03914 0.13694 -0.18232 119 2S -0.03869 -0.35939 -0.54080 0.00472 0.81273 120 15 H 1S 0.13862 0.00000 0.00000 0.00000 0.18930 121 2S -0.09762 0.00000 0.00000 0.00000 -0.90014 122 16 H 1S 0.13862 0.00000 0.00000 0.00000 -0.18930 123 2S -0.09762 0.00000 0.00000 0.00000 0.90014 124 17 H 1S 0.06764 0.06674 0.03914 -0.13694 0.18232 125 2S -0.03869 0.35939 -0.54080 -0.00472 -0.81273 126 18 H 1S 0.06764 0.06674 -0.03914 -0.13694 -0.18232 127 2S -0.03869 0.35939 0.54080 -0.00472 0.81273 128 19 H 1S 0.02938 -0.09857 0.04696 -0.21325 0.11567 129 2S 0.13382 -0.15922 -0.63149 0.17968 -0.45451 130 20 H 1S 0.02938 -0.09857 -0.04696 -0.21325 -0.11567 131 2S 0.13382 -0.15922 0.63149 0.17968 0.45451 132 21 H 1S -0.15537 0.08178 0.00000 -0.27247 0.00000 133 2S -0.33934 0.40617 0.00000 -0.35551 0.00000 134 22 H 1S -0.11483 -0.00589 -0.10701 -0.23585 -0.09574 135 2S -0.07512 -0.16597 0.49619 0.00485 0.24032 136 23 H 1S -0.11483 -0.00589 0.10701 -0.23585 0.09574 137 2S -0.07512 -0.16597 -0.49619 0.00485 -0.24032 71 72 73 74 75 (B1)--V (A1)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 0.84586 0.85485 0.87783 0.88861 0.89828 1 1 C 1S 0.00000 0.00229 0.00000 0.03447 0.00210 2 2S 0.00000 -0.09871 0.00000 -0.03254 -0.04610 3 2PX -0.22862 0.00000 -0.41812 0.00000 0.00000 4 2PY 0.00000 -0.35783 0.00000 -0.06250 -0.33912 5 2PZ 0.00000 -0.41452 0.00000 0.12910 -0.47092 6 3S 0.00000 0.99338 0.00000 -0.33351 0.10166 7 3PX 0.28653 0.00000 0.58681 0.00000 0.00000 8 3PY 0.00000 0.49396 0.00000 -0.15008 0.48682 9 3PZ 0.00000 1.34947 0.00000 -0.30397 0.68593 10 4XX 0.00000 -0.00684 0.00000 0.00645 -0.09482 11 4YY 0.00000 0.07160 0.00000 -0.00630 0.09599 12 4ZZ 0.00000 -0.05284 0.00000 0.01009 -0.00561 13 4XY 0.01623 0.00000 0.02436 0.00000 0.00000 14 4XZ -0.04143 0.00000 -0.08395 0.00000 0.00000 15 4YZ 0.00000 -0.00863 0.00000 0.05253 0.08815 16 2 C 1S 0.00000 0.01128 0.00000 0.02103 0.00491 17 2S 0.00000 0.06077 0.00000 -0.12217 -0.14566 18 2PX -0.41095 0.00000 -0.53510 0.00000 0.00000 19 2PY 0.00000 0.21036 0.00000 -0.02180 -0.04722 20 2PZ 0.00000 -0.21499 0.00000 -0.28500 -0.19801 21 3S 0.00000 -0.32329 0.00000 0.38193 0.03177 22 3PX 0.64246 0.00000 0.93305 0.00000 0.00000 23 3PY 0.00000 -1.22850 0.00000 0.34098 0.31585 24 3PZ 0.00000 0.66774 0.00000 0.12664 0.55792 25 4XX 0.00000 -0.01264 0.00000 0.05085 -0.01144 26 4YY 0.00000 -0.01589 0.00000 -0.04452 -0.06228 27 4ZZ 0.00000 0.04416 0.00000 -0.00911 0.04123 28 4XY 0.00092 0.00000 -0.01655 0.00000 0.00000 29 4XZ 0.06466 0.00000 0.09133 0.00000 0.00000 30 4YZ 0.00000 -0.01411 0.00000 0.01004 -0.02032 31 3 C 1S 0.00000 0.00855 0.00000 0.01639 -0.00540 32 2S 0.00000 0.10815 0.00000 -0.01042 -0.12533 33 2PX -0.45033 0.00000 -0.24087 0.00000 0.00000 34 2PY 0.00000 -0.12639 0.00000 0.11410 -0.04611 35 2PZ 0.00000 0.36899 0.00000 0.10915 -0.01711 36 3S 0.00000 -1.29698 0.00000 0.45831 0.64733 37 3PX 0.63022 0.00000 0.34118 0.00000 0.00000 38 3PY 0.00000 1.26239 0.00000 -0.50878 0.46419 39 3PZ 0.00000 -1.27548 0.00000 0.33569 0.23449 40 4XX 0.00000 0.00682 0.00000 0.05754 0.02027 41 4YY 0.00000 -0.06303 0.00000 0.00711 -0.02052 42 4ZZ 0.00000 0.03163 0.00000 -0.03870 -0.01883 43 4XY 0.00701 0.00000 -0.01132 0.00000 0.00000 44 4XZ -0.07155 0.00000 -0.04052 0.00000 0.00000 45 4YZ 0.00000 0.00835 0.00000 -0.00445 0.00918 46 4 C 1S 0.00000 -0.00395 0.00000 0.02294 0.00000 47 2S 0.00000 -0.20726 0.00000 0.02919 0.00000 48 2PX -0.54268 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 -0.02441 50 2PZ 0.00000 0.41873 0.00000 -0.41810 0.00000 51 3S 0.00000 2.34984 0.00000 -0.78414 0.00000 52 3PX 0.81664 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.04563 54 3PZ 0.00000 -2.12193 0.00000 0.91455 0.00000 55 4XX 0.00000 0.03235 0.00000 0.04025 0.00000 56 4YY 0.00000 0.08342 0.00000 -0.04475 0.00000 57 4ZZ 0.00000 -0.07639 0.00000 0.00066 0.00000 58 4XY 0.00000 0.00000 -0.01649 0.00000 0.00000 59 4XZ 0.08759 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01630 61 5 C 1S 0.00000 0.00855 0.00000 0.01639 0.00540 62 2S 0.00000 0.10815 0.00000 -0.01042 0.12533 63 2PX -0.45033 0.00000 0.24087 0.00000 0.00000 64 2PY 0.00000 0.12639 0.00000 -0.11410 -0.04611 65 2PZ 0.00000 0.36899 0.00000 0.10915 0.01711 66 3S 0.00000 -1.29698 0.00000 0.45831 -0.64733 67 3PX 0.63022 0.00000 -0.34118 0.00000 0.00000 68 3PY 0.00000 -1.26239 0.00000 0.50878 0.46419 69 3PZ 0.00000 -1.27548 0.00000 0.33569 -0.23449 70 4XX 0.00000 0.00682 0.00000 0.05754 -0.02027 71 4YY 0.00000 -0.06303 0.00000 0.00711 0.02052 72 4ZZ 0.00000 0.03163 0.00000 -0.03870 0.01883 73 4XY -0.00701 0.00000 -0.01132 0.00000 0.00000 74 4XZ -0.07155 0.00000 0.04052 0.00000 0.00000 75 4YZ 0.00000 -0.00835 0.00000 0.00445 0.00918 76 6 C 1S 0.00000 0.01128 0.00000 0.02103 -0.00491 77 2S 0.00000 0.06077 0.00000 -0.12217 0.14566 78 2PX -0.41095 0.00000 0.53510 0.00000 0.00000 79 2PY 0.00000 -0.21036 0.00000 0.02180 -0.04722 80 2PZ 0.00000 -0.21499 0.00000 -0.28500 0.19801 81 3S 0.00000 -0.32329 0.00000 0.38193 -0.03177 82 3PX 0.64246 0.00000 -0.93305 0.00000 0.00000 83 3PY 0.00000 1.22850 0.00000 -0.34098 0.31585 84 3PZ 0.00000 0.66774 0.00000 0.12664 -0.55792 85 4XX 0.00000 -0.01264 0.00000 0.05085 0.01144 86 4YY 0.00000 -0.01589 0.00000 -0.04452 0.06228 87 4ZZ 0.00000 0.04416 0.00000 -0.00911 -0.04123 88 4XY -0.00092 0.00000 -0.01655 0.00000 0.00000 89 4XZ 0.06466 0.00000 -0.09133 0.00000 0.00000 90 4YZ 0.00000 0.01411 0.00000 -0.01004 -0.02032 91 7 C 1S 0.00000 0.00229 0.00000 0.03447 -0.00210 92 2S 0.00000 -0.09871 0.00000 -0.03254 0.04610 93 2PX -0.22862 0.00000 0.41812 0.00000 0.00000 94 2PY 0.00000 0.35783 0.00000 0.06250 -0.33912 95 2PZ 0.00000 -0.41452 0.00000 0.12910 0.47092 96 3S 0.00000 0.99338 0.00000 -0.33351 -0.10166 97 3PX 0.28653 0.00000 -0.58681 0.00000 0.00000 98 3PY 0.00000 -0.49396 0.00000 0.15008 0.48682 99 3PZ 0.00000 1.34947 0.00000 -0.30397 -0.68593 100 4XX 0.00000 -0.00684 0.00000 0.00645 0.09482 101 4YY 0.00000 0.07160 0.00000 -0.00630 -0.09599 102 4ZZ 0.00000 -0.05284 0.00000 0.01009 0.00561 103 4XY -0.01623 0.00000 0.02436 0.00000 0.00000 104 4XZ -0.04143 0.00000 0.08395 0.00000 0.00000 105 4YZ 0.00000 0.00863 0.00000 -0.05253 0.08815 106 8 H 1S 0.00000 0.09435 0.00000 0.37398 -0.54376 107 2S 0.00000 -0.95618 0.00000 -0.01101 1.15989 108 9 H 1S -0.12278 -0.03906 0.26038 0.23317 0.24721 109 2S 0.29850 0.40722 -0.63530 -0.10302 -0.53256 110 10 H 1S 0.12278 -0.03906 -0.26038 0.23317 0.24721 111 2S -0.29850 0.40722 0.63530 -0.10302 -0.53256 112 11 H 1S 0.18928 0.07020 -0.27949 0.33038 -0.06218 113 2S -0.57707 -0.19696 0.86377 -0.29924 0.33283 114 12 H 1S -0.18928 0.07020 0.27949 0.33038 -0.06218 115 2S 0.57707 -0.19696 -0.86377 -0.29924 0.33283 116 13 H 1S -0.20119 0.04970 0.11144 0.28289 -0.10313 117 2S 0.61731 -0.32154 -0.36403 -0.03236 0.09890 118 14 H 1S 0.20119 0.04970 -0.11144 0.28289 -0.10313 119 2S -0.61731 -0.32154 0.36403 -0.03236 0.09890 120 15 H 1S 0.25660 0.13785 0.00000 0.23718 0.00000 121 2S -0.75114 0.42643 0.00000 -0.32776 0.00000 122 16 H 1S -0.25660 0.13785 0.00000 0.23718 0.00000 123 2S 0.75114 0.42643 0.00000 -0.32776 0.00000 124 17 H 1S -0.20119 0.04970 -0.11144 0.28289 0.10313 125 2S 0.61731 -0.32154 0.36403 -0.03236 -0.09890 126 18 H 1S 0.20119 0.04970 0.11144 0.28289 0.10313 127 2S -0.61731 -0.32154 -0.36403 -0.03236 -0.09890 128 19 H 1S 0.18928 0.07020 0.27949 0.33038 0.06218 129 2S -0.57707 -0.19696 -0.86377 -0.29924 -0.33283 130 20 H 1S -0.18928 0.07020 -0.27949 0.33038 0.06218 131 2S 0.57707 -0.19696 0.86377 -0.29924 -0.33283 132 21 H 1S 0.00000 0.09435 0.00000 0.37398 0.54376 133 2S 0.00000 -0.95618 0.00000 -0.01101 -1.15989 134 22 H 1S 0.12278 -0.03906 0.26038 0.23317 -0.24721 135 2S -0.29850 0.40722 -0.63530 -0.10302 0.53256 136 23 H 1S -0.12278 -0.03906 -0.26038 0.23317 -0.24721 137 2S 0.29850 0.40722 0.63530 -0.10302 0.53256 76 77 78 79 80 (B1)--V (A1)--V (A2)--V (A1)--V (B1)--V Eigenvalues -- 0.91115 0.91472 0.94038 0.94061 0.94438 1 1 C 1S 0.00000 -0.00780 0.00000 0.01396 0.00000 2 2S 0.00000 0.13299 0.00000 -0.21836 0.00000 3 2PX -0.50732 0.00000 -0.32991 0.00000 -0.00919 4 2PY 0.00000 -0.15821 0.00000 -0.03804 0.00000 5 2PZ 0.00000 -0.37699 0.00000 -0.01911 0.00000 6 3S 0.00000 -0.57356 0.00000 0.22282 0.00000 7 3PX 0.76384 0.00000 0.49126 0.00000 0.13206 8 3PY 0.00000 0.23783 0.00000 0.00876 0.00000 9 3PZ 0.00000 0.19505 0.00000 -0.16372 0.00000 10 4XX 0.00000 -0.10568 0.00000 -0.06069 0.00000 11 4YY 0.00000 0.07585 0.00000 0.01485 0.00000 12 4ZZ 0.00000 0.03317 0.00000 0.02469 0.00000 13 4XY 0.00767 0.00000 -0.00982 0.00000 0.03404 14 4XZ -0.13571 0.00000 -0.11033 0.00000 0.03676 15 4YZ 0.00000 0.08434 0.00000 0.04260 0.00000 16 2 C 1S 0.00000 -0.00162 0.00000 -0.01913 0.00000 17 2S 0.00000 -0.17353 0.00000 0.42392 0.00000 18 2PX -0.10997 0.00000 0.12062 0.00000 -0.36179 19 2PY 0.00000 -0.10024 0.00000 -0.07713 0.00000 20 2PZ 0.00000 -0.04215 0.00000 0.23655 0.00000 21 3S 0.00000 0.44967 0.00000 -0.96545 0.00000 22 3PX 0.27658 0.00000 -0.06894 0.00000 0.62653 23 3PY 0.00000 0.62071 0.00000 0.41227 0.00000 24 3PZ 0.00000 0.08903 0.00000 -0.34213 0.00000 25 4XX 0.00000 -0.03355 0.00000 -0.00896 0.00000 26 4YY 0.00000 -0.02518 0.00000 0.03781 0.00000 27 4ZZ 0.00000 0.03488 0.00000 0.00484 0.00000 28 4XY -0.06131 0.00000 -0.05470 0.00000 0.02874 29 4XZ 0.00463 0.00000 -0.04446 0.00000 0.12402 30 4YZ 0.00000 0.00372 0.00000 -0.00196 0.00000 31 3 C 1S 0.00000 -0.01811 0.00000 0.01869 0.00000 32 2S 0.00000 0.10208 0.00000 -0.66806 0.00000 33 2PX 0.24702 0.00000 0.44673 0.00000 0.03983 34 2PY 0.00000 0.13297 0.00000 0.11502 0.00000 35 2PZ 0.00000 -0.27847 0.00000 0.22539 0.00000 36 3S 0.00000 0.34616 0.00000 1.90545 0.00000 37 3PX -0.42498 0.00000 -0.96829 0.00000 -0.08186 38 3PY 0.00000 -0.42830 0.00000 -0.37500 0.00000 39 3PZ 0.00000 0.67098 0.00000 -0.05424 0.00000 40 4XX 0.00000 -0.00427 0.00000 0.00679 0.00000 41 4YY 0.00000 0.03702 0.00000 -0.04926 0.00000 42 4ZZ 0.00000 -0.01882 0.00000 -0.01315 0.00000 43 4XY 0.01968 0.00000 0.02385 0.00000 -0.07951 44 4XZ 0.06668 0.00000 0.10677 0.00000 -0.01069 45 4YZ 0.00000 0.01678 0.00000 0.01417 0.00000 46 4 C 1S 0.00000 -0.00180 0.00000 -0.02513 0.00000 47 2S 0.00000 -0.20818 0.00000 0.51134 0.00000 48 2PX 0.24693 0.00000 0.00000 0.00000 0.47511 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.26165 0.00000 0.14310 0.00000 51 3S 0.00000 -0.27613 0.00000 -1.78083 0.00000 52 3PX -0.49664 0.00000 0.00000 0.00000 -0.86598 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.97045 0.00000 0.24666 0.00000 55 4XX 0.00000 -0.01981 0.00000 0.00915 0.00000 56 4YY 0.00000 -0.06514 0.00000 0.00495 0.00000 57 4ZZ 0.00000 0.02536 0.00000 -0.00096 0.00000 58 4XY 0.00000 0.00000 0.02732 0.00000 0.00000 59 4XZ -0.01347 0.00000 0.00000 0.00000 -0.16583 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.01811 0.00000 0.01869 0.00000 62 2S 0.00000 0.10208 0.00000 -0.66806 0.00000 63 2PX 0.24702 0.00000 -0.44673 0.00000 0.03983 64 2PY 0.00000 -0.13297 0.00000 -0.11502 0.00000 65 2PZ 0.00000 -0.27847 0.00000 0.22539 0.00000 66 3S 0.00000 0.34616 0.00000 1.90545 0.00000 67 3PX -0.42498 0.00000 0.96829 0.00000 -0.08186 68 3PY 0.00000 0.42830 0.00000 0.37500 0.00000 69 3PZ 0.00000 0.67098 0.00000 -0.05424 0.00000 70 4XX 0.00000 -0.00427 0.00000 0.00679 0.00000 71 4YY 0.00000 0.03702 0.00000 -0.04926 0.00000 72 4ZZ 0.00000 -0.01882 0.00000 -0.01315 0.00000 73 4XY -0.01968 0.00000 0.02385 0.00000 0.07951 74 4XZ 0.06668 0.00000 -0.10677 0.00000 -0.01069 75 4YZ 0.00000 -0.01678 0.00000 -0.01417 0.00000 76 6 C 1S 0.00000 -0.00162 0.00000 -0.01913 0.00000 77 2S 0.00000 -0.17353 0.00000 0.42392 0.00000 78 2PX -0.10997 0.00000 -0.12062 0.00000 -0.36179 79 2PY 0.00000 0.10024 0.00000 0.07713 0.00000 80 2PZ 0.00000 -0.04215 0.00000 0.23655 0.00000 81 3S 0.00000 0.44967 0.00000 -0.96545 0.00000 82 3PX 0.27658 0.00000 0.06894 0.00000 0.62653 83 3PY 0.00000 -0.62071 0.00000 -0.41227 0.00000 84 3PZ 0.00000 0.08903 0.00000 -0.34213 0.00000 85 4XX 0.00000 -0.03355 0.00000 -0.00896 0.00000 86 4YY 0.00000 -0.02518 0.00000 0.03781 0.00000 87 4ZZ 0.00000 0.03488 0.00000 0.00484 0.00000 88 4XY 0.06131 0.00000 -0.05470 0.00000 -0.02874 89 4XZ 0.00463 0.00000 0.04446 0.00000 0.12402 90 4YZ 0.00000 -0.00372 0.00000 0.00196 0.00000 91 7 C 1S 0.00000 -0.00780 0.00000 0.01396 0.00000 92 2S 0.00000 0.13299 0.00000 -0.21836 0.00000 93 2PX -0.50732 0.00000 0.32991 0.00000 -0.00919 94 2PY 0.00000 0.15821 0.00000 0.03804 0.00000 95 2PZ 0.00000 -0.37699 0.00000 -0.01911 0.00000 96 3S 0.00000 -0.57356 0.00000 0.22282 0.00000 97 3PX 0.76384 0.00000 -0.49126 0.00000 0.13206 98 3PY 0.00000 -0.23783 0.00000 -0.00876 0.00000 99 3PZ 0.00000 0.19505 0.00000 -0.16372 0.00000 100 4XX 0.00000 -0.10568 0.00000 -0.06069 0.00000 101 4YY 0.00000 0.07585 0.00000 0.01485 0.00000 102 4ZZ 0.00000 0.03317 0.00000 0.02469 0.00000 103 4XY -0.00767 0.00000 -0.00982 0.00000 -0.03404 104 4XZ -0.13571 0.00000 0.11033 0.00000 0.03676 105 4YZ 0.00000 -0.08434 0.00000 -0.04260 0.00000 106 8 H 1S 0.00000 0.47750 0.00000 0.32003 0.00000 107 2S 0.00000 -0.69163 0.00000 -0.33131 0.00000 108 9 H 1S -0.44590 -0.33877 0.36485 -0.02066 0.13320 109 2S 0.93414 0.49946 -0.70567 -0.03559 -0.03822 110 10 H 1S 0.44590 -0.33877 -0.36485 -0.02066 -0.13320 111 2S -0.93414 0.49946 0.70567 -0.03559 0.03822 112 11 H 1S 0.00756 -0.05076 0.13494 -0.24533 0.37954 113 2S -0.18972 -0.14667 -0.22813 0.49890 -0.84735 114 12 H 1S -0.00756 -0.05076 -0.13494 -0.24533 -0.37954 115 2S 0.18972 -0.14667 0.22813 0.49890 0.84735 116 13 H 1S 0.20285 -0.11775 -0.33252 0.30302 -0.02531 117 2S -0.49219 0.30708 0.98382 -0.61653 -0.01716 118 14 H 1S -0.20285 -0.11775 0.33252 0.30302 0.02531 119 2S 0.49219 0.30708 -0.98382 -0.61653 0.01716 120 15 H 1S -0.04422 -0.01115 0.00000 -0.24659 -0.48942 121 2S 0.37202 -0.41262 0.00000 0.38898 1.15211 122 16 H 1S 0.04422 -0.01115 0.00000 -0.24659 0.48942 123 2S -0.37202 -0.41262 0.00000 0.38898 -1.15211 124 17 H 1S 0.20285 -0.11775 0.33252 0.30302 -0.02531 125 2S -0.49219 0.30708 -0.98382 -0.61653 -0.01716 126 18 H 1S -0.20285 -0.11775 -0.33252 0.30302 0.02531 127 2S 0.49219 0.30708 0.98382 -0.61653 0.01716 128 19 H 1S 0.00756 -0.05076 -0.13494 -0.24533 0.37954 129 2S -0.18972 -0.14667 0.22813 0.49890 -0.84735 130 20 H 1S -0.00756 -0.05076 0.13494 -0.24533 -0.37954 131 2S 0.18972 -0.14667 -0.22813 0.49890 0.84735 132 21 H 1S 0.00000 0.47750 0.00000 0.32003 0.00000 133 2S 0.00000 -0.69163 0.00000 -0.33131 0.00000 134 22 H 1S 0.44590 -0.33877 0.36485 -0.02066 -0.13320 135 2S -0.93414 0.49946 -0.70567 -0.03559 0.03822 136 23 H 1S -0.44590 -0.33877 -0.36485 -0.02066 0.13320 137 2S 0.93414 0.49946 0.70567 -0.03559 -0.03822 81 82 83 84 85 (B2)--V (A1)--V (B2)--V (A2)--V (B2)--V Eigenvalues -- 0.95343 0.95452 0.96347 0.98363 0.98424 1 1 C 1S 0.00642 -0.01061 -0.02367 0.00000 0.01645 2 2S -0.57264 0.33202 0.37216 0.00000 -0.65528 3 2PX 0.00000 0.00000 0.00000 -0.04823 0.00000 4 2PY -0.01984 0.23577 0.08390 0.00000 -0.31224 5 2PZ 0.15500 -0.05054 -0.07050 0.00000 0.07705 6 3S 0.86187 -0.61570 -0.71177 0.00000 1.41096 7 3PX 0.00000 0.00000 0.00000 -0.45511 0.00000 8 3PY 0.35855 -0.41219 -0.04634 0.00000 0.61712 9 3PZ -0.30111 0.11797 0.20402 0.00000 -0.15251 10 4XX 0.02918 -0.00583 0.04961 0.00000 0.00729 11 4YY -0.07057 0.03874 0.00433 0.00000 -0.07165 12 4ZZ -0.05170 0.01822 -0.02203 0.00000 -0.02740 13 4XY 0.00000 0.00000 0.00000 -0.09410 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.05998 0.00000 15 4YZ 0.03401 -0.04089 -0.02655 0.00000 0.03529 16 2 C 1S -0.00747 -0.00102 0.02056 0.00000 0.00224 17 2S -0.41737 0.03915 -0.71931 0.00000 -0.12444 18 2PX 0.00000 0.00000 0.00000 0.00671 0.00000 19 2PY -0.14421 0.17819 0.04195 0.00000 -0.04042 20 2PZ -0.06502 0.08462 -0.33519 0.00000 -0.02833 21 3S 0.68685 -0.33970 1.47988 0.00000 0.33876 22 3PX 0.00000 0.00000 0.00000 0.62013 0.00000 23 3PY 0.53033 -0.38206 -0.10246 0.00000 0.20619 24 3PZ 0.03941 -0.09897 0.58896 0.00000 0.02748 25 4XX 0.05852 -0.01287 0.02734 0.00000 -0.00673 26 4YY -0.06971 0.04033 -0.08959 0.00000 -0.01941 27 4ZZ -0.07073 -0.02352 -0.02159 0.00000 0.01214 28 4XY 0.00000 0.00000 0.00000 0.01900 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.14180 0.00000 30 4YZ -0.01369 -0.03092 -0.01458 0.00000 0.04080 31 3 C 1S 0.00506 -0.00148 -0.01397 0.00000 -0.01135 32 2S -0.55582 -0.38585 0.26846 0.00000 0.45335 33 2PX 0.00000 0.00000 0.00000 -0.07202 0.00000 34 2PY -0.22007 0.07580 -0.09090 0.00000 -0.03468 35 2PZ 0.23000 0.12627 -0.16249 0.00000 -0.23294 36 3S 0.99577 0.48000 -0.74257 0.00000 -1.29633 37 3PX 0.00000 0.00000 0.00000 -0.29421 0.00000 38 3PY 0.56737 -0.08392 0.28195 0.00000 0.25349 39 3PZ -0.41740 -0.26253 0.26393 0.00000 0.31079 40 4XX 0.04689 0.04524 0.00823 0.00000 -0.04468 41 4YY -0.09580 -0.07002 0.03119 0.00000 0.09351 42 4ZZ -0.03900 -0.04936 -0.02075 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.09712 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.13804 0.00000 45 4YZ -0.00248 0.04154 -0.03108 0.00000 0.00929 46 4 C 1S 0.00000 0.00829 0.00000 0.00000 0.00000 47 2S 0.00000 -0.88406 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.29232 0.00000 -0.09430 0.00000 -0.12032 50 2PZ 0.00000 -0.30708 0.00000 0.00000 0.00000 51 3S 0.00000 1.84924 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.83771 0.00000 0.08222 0.00000 0.44284 54 3PZ 0.00000 0.37434 0.00000 0.00000 0.00000 55 4XX 0.00000 0.08749 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.14611 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.07243 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.15555 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.03510 0.00000 -0.02321 0.00000 -0.04838 61 5 C 1S -0.00506 -0.00148 0.01397 0.00000 0.01135 62 2S 0.55582 -0.38585 -0.26846 0.00000 -0.45335 63 2PX 0.00000 0.00000 0.00000 0.07202 0.00000 64 2PY -0.22007 -0.07580 -0.09090 0.00000 -0.03468 65 2PZ -0.23000 0.12627 0.16249 0.00000 0.23294 66 3S -0.99577 0.48000 0.74257 0.00000 1.29633 67 3PX 0.00000 0.00000 0.00000 0.29421 0.00000 68 3PY 0.56737 0.08392 0.28195 0.00000 0.25349 69 3PZ 0.41740 -0.26253 -0.26393 0.00000 -0.31079 70 4XX -0.04689 0.04524 -0.00823 0.00000 0.04468 71 4YY 0.09580 -0.07002 -0.03119 0.00000 -0.09351 72 4ZZ 0.03900 -0.04936 0.02075 0.00000 0.00014 73 4XY 0.00000 0.00000 0.00000 0.09712 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.13804 0.00000 75 4YZ -0.00248 -0.04154 -0.03108 0.00000 0.00929 76 6 C 1S 0.00747 -0.00102 -0.02056 0.00000 -0.00224 77 2S 0.41737 0.03915 0.71931 0.00000 0.12444 78 2PX 0.00000 0.00000 0.00000 -0.00671 0.00000 79 2PY -0.14421 -0.17819 0.04195 0.00000 -0.04042 80 2PZ 0.06502 0.08462 0.33519 0.00000 0.02833 81 3S -0.68685 -0.33970 -1.47988 0.00000 -0.33876 82 3PX 0.00000 0.00000 0.00000 -0.62013 0.00000 83 3PY 0.53033 0.38206 -0.10246 0.00000 0.20619 84 3PZ -0.03941 -0.09897 -0.58896 0.00000 -0.02748 85 4XX -0.05852 -0.01287 -0.02734 0.00000 0.00673 86 4YY 0.06971 0.04033 0.08959 0.00000 0.01941 87 4ZZ 0.07073 -0.02352 0.02159 0.00000 -0.01214 88 4XY 0.00000 0.00000 0.00000 0.01900 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.14180 0.00000 90 4YZ -0.01369 0.03092 -0.01458 0.00000 0.04080 91 7 C 1S -0.00642 -0.01061 0.02367 0.00000 -0.01645 92 2S 0.57264 0.33202 -0.37216 0.00000 0.65528 93 2PX 0.00000 0.00000 0.00000 0.04823 0.00000 94 2PY -0.01984 -0.23577 0.08390 0.00000 -0.31224 95 2PZ -0.15500 -0.05054 0.07050 0.00000 -0.07705 96 3S -0.86187 -0.61570 0.71177 0.00000 -1.41096 97 3PX 0.00000 0.00000 0.00000 0.45511 0.00000 98 3PY 0.35855 0.41219 -0.04634 0.00000 0.61712 99 3PZ 0.30111 0.11797 -0.20402 0.00000 0.15251 100 4XX -0.02918 -0.00583 -0.04961 0.00000 -0.00729 101 4YY 0.07057 0.03874 -0.00433 0.00000 0.07165 102 4ZZ 0.05170 0.01822 0.02203 0.00000 0.02740 103 4XY 0.00000 0.00000 0.00000 -0.09410 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.05998 0.00000 105 4YZ 0.03401 0.04089 -0.02655 0.00000 0.03529 106 8 H 1S 0.04640 -0.20617 0.34476 0.00000 -0.25449 107 2S 0.25058 0.46998 -0.37182 0.00000 0.71919 108 9 H 1S -0.19748 -0.18079 0.11304 0.21873 -0.29513 109 2S 0.48893 0.30766 -0.26626 0.01280 0.61172 110 10 H 1S -0.19748 -0.18079 0.11304 -0.21873 -0.29513 111 2S 0.48893 0.30766 -0.26626 -0.01280 0.61172 112 11 H 1S -0.17520 -0.11931 -0.36321 0.38485 -0.02945 113 2S 0.34332 0.23491 0.86941 -0.21068 0.12389 114 12 H 1S -0.17520 -0.11931 -0.36321 -0.38485 -0.02945 115 2S 0.34332 0.23491 0.86941 0.21068 0.12389 116 13 H 1S -0.28527 0.16978 0.15328 0.36109 0.35448 117 2S 0.65549 -0.39168 -0.38697 -0.38094 -0.74412 118 14 H 1S -0.28527 0.16978 0.15328 -0.36109 0.35448 119 2S 0.65549 -0.39168 -0.38697 0.38094 -0.74412 120 15 H 1S 0.00000 0.49483 0.00000 0.00000 0.00000 121 2S 0.00000 -0.99275 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.49483 0.00000 0.00000 0.00000 123 2S 0.00000 -0.99275 0.00000 0.00000 0.00000 124 17 H 1S 0.28527 0.16978 -0.15328 -0.36109 -0.35448 125 2S -0.65549 -0.39168 0.38697 0.38094 0.74412 126 18 H 1S 0.28527 0.16978 -0.15328 0.36109 -0.35448 127 2S -0.65549 -0.39168 0.38697 -0.38094 0.74412 128 19 H 1S 0.17520 -0.11931 0.36321 -0.38485 0.02945 129 2S -0.34332 0.23491 -0.86941 0.21068 -0.12389 130 20 H 1S 0.17520 -0.11931 0.36321 0.38485 0.02945 131 2S -0.34332 0.23491 -0.86941 -0.21068 -0.12389 132 21 H 1S -0.04640 -0.20617 -0.34476 0.00000 0.25449 133 2S -0.25058 0.46998 0.37182 0.00000 -0.71919 134 22 H 1S 0.19748 -0.18079 -0.11304 0.21873 0.29513 135 2S -0.48893 0.30766 0.26626 0.01280 -0.61172 136 23 H 1S 0.19748 -0.18079 -0.11304 -0.21873 0.29513 137 2S -0.48893 0.30766 0.26626 -0.01280 -0.61172 86 87 88 89 90 (A1)--V (A1)--V (B2)--V (B1)--V (B2)--V Eigenvalues -- 0.99041 1.00195 1.04518 1.19272 1.27292 1 1 C 1S 0.02773 -0.01328 0.00075 0.00000 -0.06014 2 2S -0.37478 -0.93263 0.16176 0.00000 -0.92624 3 2PX 0.00000 0.00000 0.00000 -0.05336 0.00000 4 2PY -0.18775 -0.12212 0.18764 0.00000 0.15743 5 2PZ 0.08378 0.02872 0.06546 0.00000 -0.01557 6 3S 1.05079 1.95043 -1.39217 0.00000 2.55205 7 3PX 0.00000 0.00000 0.00000 -0.55627 0.00000 8 3PY 0.19637 0.53850 -0.07848 0.00000 -0.53270 9 3PZ -0.02086 -0.14668 -0.74359 0.00000 -0.01549 10 4XX -0.00860 -0.01341 -0.02922 0.00000 -0.05660 11 4YY -0.01760 -0.07817 -0.04496 0.00000 -0.04873 12 4ZZ 0.00286 -0.06152 0.06320 0.00000 -0.02598 13 4XY 0.00000 0.00000 0.00000 -0.21473 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.01859 0.00000 15 4YZ -0.00823 0.03800 0.07252 0.00000 0.00647 16 2 C 1S -0.00478 -0.02199 -0.00134 0.00000 -0.04128 17 2S 0.60217 -0.65482 -0.20524 0.00000 -0.75117 18 2PX 0.00000 0.00000 0.00000 -0.09972 0.00000 19 2PY 0.09373 -0.02686 -0.31884 0.00000 0.18034 20 2PZ 0.17591 0.00570 0.10042 0.00000 -0.00881 21 3S -1.38312 1.07026 1.80419 0.00000 1.62669 22 3PX 0.00000 0.00000 0.00000 1.19289 0.00000 23 3PY -0.28132 0.17202 0.82826 0.00000 -1.33610 24 3PZ -0.29475 0.20140 -1.04761 0.00000 0.32770 25 4XX -0.03690 0.00173 0.03312 0.00000 -0.04553 26 4YY 0.08431 -0.07638 0.05254 0.00000 -0.04661 27 4ZZ 0.03316 -0.05209 -0.06471 0.00000 -0.02064 28 4XY 0.00000 0.00000 0.00000 0.20276 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.08749 0.00000 30 4YZ 0.01191 0.00312 0.08468 0.00000 0.02264 31 3 C 1S -0.00117 -0.02308 -0.00031 0.00000 -0.02220 32 2S 0.46969 -0.58476 0.12779 0.00000 -0.39162 33 2PX 0.00000 0.00000 0.00000 0.16962 0.00000 34 2PY -0.10120 -0.05449 0.45640 0.00000 0.31121 35 2PZ -0.08643 -0.06669 0.07810 0.00000 -0.03265 36 3S -1.13758 0.87765 -1.19193 0.00000 1.03568 37 3PX 0.00000 0.00000 0.00000 -1.61445 0.00000 38 3PY 0.28268 0.22533 -1.51999 0.00000 -1.91301 39 3PZ 0.07313 -0.10960 -0.72455 0.00000 0.01540 40 4XX -0.01329 -0.00953 -0.01884 0.00000 -0.02371 41 4YY 0.04617 -0.05158 -0.03866 0.00000 -0.01538 42 4ZZ 0.02693 -0.05515 0.03945 0.00000 -0.01241 43 4XY 0.00000 0.00000 0.00000 -0.12002 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.14019 0.00000 45 4YZ 0.03024 0.00031 0.10344 0.00000 -0.01482 46 4 C 1S 0.01988 -0.01773 0.00000 0.00000 0.00000 47 2S -0.32838 -0.76059 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.19435 0.00000 49 2PY 0.00000 0.00000 -0.50550 0.00000 0.35296 50 2PZ -0.23377 -0.00855 0.00000 0.00000 0.00000 51 3S 1.44869 1.45249 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 1.76968 0.00000 53 3PY 0.00000 0.00000 1.78560 0.00000 -2.25074 54 3PZ 0.12031 0.14362 0.00000 0.00000 0.00000 55 4XX 0.02895 -0.00903 0.00000 0.00000 0.00000 56 4YY -0.05453 -0.06272 0.00000 0.00000 0.00000 57 4ZZ 0.02043 -0.05628 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 -0.15766 0.00000 60 4YZ 0.00000 0.00000 0.11118 0.00000 0.02430 61 5 C 1S -0.00117 -0.02308 0.00031 0.00000 0.02220 62 2S 0.46969 -0.58476 -0.12779 0.00000 0.39162 63 2PX 0.00000 0.00000 0.00000 0.16962 0.00000 64 2PY 0.10120 0.05449 0.45640 0.00000 0.31121 65 2PZ -0.08643 -0.06669 -0.07810 0.00000 0.03265 66 3S -1.13758 0.87765 1.19193 0.00000 -1.03568 67 3PX 0.00000 0.00000 0.00000 -1.61445 0.00000 68 3PY -0.28268 -0.22533 -1.51999 0.00000 -1.91301 69 3PZ 0.07313 -0.10960 0.72455 0.00000 -0.01540 70 4XX -0.01329 -0.00953 0.01884 0.00000 0.02371 71 4YY 0.04617 -0.05158 0.03866 0.00000 0.01538 72 4ZZ 0.02693 -0.05515 -0.03945 0.00000 0.01241 73 4XY 0.00000 0.00000 0.00000 0.12002 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.14019 0.00000 75 4YZ -0.03024 -0.00031 0.10344 0.00000 -0.01482 76 6 C 1S -0.00478 -0.02199 0.00134 0.00000 0.04128 77 2S 0.60217 -0.65482 0.20524 0.00000 0.75117 78 2PX 0.00000 0.00000 0.00000 -0.09972 0.00000 79 2PY -0.09373 0.02686 -0.31884 0.00000 0.18034 80 2PZ 0.17591 0.00570 -0.10042 0.00000 0.00881 81 3S -1.38312 1.07026 -1.80419 0.00000 -1.62669 82 3PX 0.00000 0.00000 0.00000 1.19289 0.00000 83 3PY 0.28132 -0.17202 0.82826 0.00000 -1.33610 84 3PZ -0.29475 0.20140 1.04761 0.00000 -0.32770 85 4XX -0.03690 0.00173 -0.03312 0.00000 0.04553 86 4YY 0.08431 -0.07638 -0.05254 0.00000 0.04661 87 4ZZ 0.03316 -0.05209 0.06471 0.00000 0.02064 88 4XY 0.00000 0.00000 0.00000 -0.20276 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.08749 0.00000 90 4YZ -0.01191 -0.00312 0.08468 0.00000 0.02264 91 7 C 1S 0.02773 -0.01328 -0.00075 0.00000 0.06014 92 2S -0.37478 -0.93263 -0.16176 0.00000 0.92624 93 2PX 0.00000 0.00000 0.00000 -0.05336 0.00000 94 2PY 0.18775 0.12212 0.18764 0.00000 0.15743 95 2PZ 0.08378 0.02872 -0.06546 0.00000 0.01557 96 3S 1.05079 1.95043 1.39217 0.00000 -2.55205 97 3PX 0.00000 0.00000 0.00000 -0.55627 0.00000 98 3PY -0.19637 -0.53850 -0.07848 0.00000 -0.53270 99 3PZ -0.02086 -0.14668 0.74359 0.00000 0.01549 100 4XX -0.00860 -0.01341 0.02922 0.00000 0.05660 101 4YY -0.01760 -0.07817 0.04496 0.00000 0.04873 102 4ZZ 0.00286 -0.06152 -0.06320 0.00000 0.02598 103 4XY 0.00000 0.00000 0.00000 0.21473 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.01859 0.00000 105 4YZ 0.00823 -0.03800 0.07252 0.00000 0.00647 106 8 H 1S 0.25999 0.00211 -0.16043 0.00000 0.16096 107 2S -0.41281 -0.70063 -0.36543 0.00000 0.12161 108 9 H 1S 0.24984 0.08384 0.09754 -0.17619 0.26587 109 2S -0.39994 -0.59708 -0.01291 -0.10715 0.32147 110 10 H 1S 0.24984 0.08384 0.09754 0.17619 0.26587 111 2S -0.39994 -0.59708 -0.01291 0.10715 0.32147 112 11 H 1S -0.27043 -0.03885 -0.13639 -0.24500 0.22414 113 2S 0.69131 -0.36466 -0.02465 -0.23404 0.30515 114 12 H 1S -0.27043 -0.03885 -0.13639 0.24500 0.22414 115 2S 0.69131 -0.36466 -0.02465 0.23404 0.30515 116 13 H 1S -0.13728 -0.10372 0.08730 -0.31707 0.11839 117 2S 0.41011 -0.20471 0.03791 -0.29611 0.09207 118 14 H 1S -0.13728 -0.10372 0.08730 0.31707 0.11839 119 2S 0.41011 -0.20471 0.03791 0.29611 0.09207 120 15 H 1S 0.36526 -0.02311 0.00000 -0.34427 0.00000 121 2S -0.66129 -0.41113 0.00000 -0.32134 0.00000 122 16 H 1S 0.36526 -0.02311 0.00000 0.34427 0.00000 123 2S -0.66129 -0.41113 0.00000 0.32134 0.00000 124 17 H 1S -0.13728 -0.10372 -0.08730 -0.31707 -0.11839 125 2S 0.41011 -0.20471 -0.03791 -0.29611 -0.09207 126 18 H 1S -0.13728 -0.10372 -0.08730 0.31707 -0.11839 127 2S 0.41011 -0.20471 -0.03791 0.29611 -0.09207 128 19 H 1S -0.27043 -0.03885 0.13639 -0.24500 -0.22414 129 2S 0.69131 -0.36466 0.02465 -0.23404 -0.30515 130 20 H 1S -0.27043 -0.03885 0.13639 0.24500 -0.22414 131 2S 0.69131 -0.36466 0.02465 0.23404 -0.30515 132 21 H 1S 0.25999 0.00211 0.16043 0.00000 -0.16096 133 2S -0.41281 -0.70063 0.36543 0.00000 -0.12161 134 22 H 1S 0.24984 0.08384 -0.09754 0.17619 -0.26587 135 2S -0.39994 -0.59708 0.01291 0.10715 -0.32147 136 23 H 1S 0.24984 0.08384 -0.09754 -0.17619 -0.26587 137 2S -0.39994 -0.59708 0.01291 -0.10715 -0.32147 91 92 93 94 95 (A1)--V (A2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 1.38014 1.39943 1.44568 1.45563 1.48453 1 1 C 1S -0.07677 0.00000 0.06689 -0.00498 -0.05110 2 2S -1.09993 0.00000 0.89049 -0.12807 -0.55895 3 2PX 0.00000 -0.05128 0.00000 0.00000 0.00000 4 2PY 0.17378 0.00000 -0.08318 0.00353 -0.02237 5 2PZ 0.01029 0.00000 -0.02662 -0.04256 0.02009 6 3S 3.20029 0.00000 -2.79893 0.37422 2.22587 7 3PX 0.00000 -0.19092 0.00000 0.00000 0.00000 8 3PY -0.73852 0.00000 0.58516 -0.15835 -0.43385 9 3PZ 0.04272 0.00000 -0.09733 -0.01628 0.35676 10 4XX -0.05432 0.00000 0.03832 -0.11289 -0.00779 11 4YY -0.05506 0.00000 0.04754 -0.11151 0.02691 12 4ZZ -0.02498 0.00000 0.01340 0.21228 -0.07916 13 4XY 0.00000 -0.28717 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01991 0.00000 0.00000 0.00000 15 4YZ 0.00187 0.00000 0.00925 -0.04502 -0.01491 16 2 C 1S -0.00782 0.00000 -0.03295 0.02125 0.08045 17 2S -0.18450 0.00000 -0.48820 0.27717 1.13478 18 2PX 0.00000 -0.00696 0.00000 0.00000 0.00000 19 2PY 0.04406 0.00000 0.09608 -0.04378 -0.12265 20 2PZ -0.03912 0.00000 0.02970 -0.06331 0.00810 21 3S 0.20948 0.00000 1.48321 -0.99176 -3.43914 22 3PX 0.00000 0.22580 0.00000 0.00000 0.00000 23 3PY -1.27841 0.00000 0.69143 0.17906 -0.19617 24 3PZ 0.27175 0.00000 -0.11798 0.03032 0.14500 25 4XX -0.00587 0.00000 -0.02513 0.15811 0.02749 26 4YY -0.01558 0.00000 -0.01827 0.19146 0.01197 27 4ZZ -0.00438 0.00000 -0.00453 -0.32568 0.07639 28 4XY 0.00000 0.34902 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00355 0.00000 0.00000 0.00000 30 4YZ 0.03412 0.00000 -0.04140 -0.03438 0.01280 31 3 C 1S 0.04897 0.00000 -0.08230 -0.01726 0.02264 32 2S 0.76643 0.00000 -1.27196 -0.23410 0.29203 33 2PX 0.00000 0.01043 0.00000 0.00000 0.00000 34 2PY 0.12153 0.00000 -0.00496 0.03758 0.19403 35 2PZ -0.00755 0.00000 0.04377 -0.09291 0.00340 36 3S -1.94220 0.00000 3.27804 1.00903 -0.97470 37 3PX 0.00000 -0.13478 0.00000 0.00000 0.00000 38 3PY -0.88059 0.00000 -0.26235 -0.05119 0.72856 39 3PZ 0.14883 0.00000 -0.30733 0.14076 -0.09625 40 4XX 0.04270 0.00000 -0.06678 -0.17446 0.02338 41 4YY 0.03346 0.00000 -0.07595 -0.21781 0.01493 42 4ZZ 0.02204 0.00000 -0.00238 0.37703 -0.00647 43 4XY 0.00000 -0.36594 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00892 0.00000 0.00000 0.00000 45 4YZ -0.00604 0.00000 -0.01164 -0.00824 0.03626 46 4 C 1S 0.05171 0.00000 0.00000 0.00945 -0.10726 47 2S 0.93427 0.00000 0.00000 0.14139 -1.51811 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.07581 0.00000 0.00000 50 2PZ -0.00044 0.00000 0.00000 -0.10666 -0.01216 51 3S -2.22508 0.00000 0.00000 -0.79870 4.57234 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.75453 0.00000 0.00000 54 3PZ -0.31268 0.00000 0.00000 0.19811 -0.14196 55 4XX 0.05957 0.00000 0.00000 0.17340 -0.06725 56 4YY 0.05895 0.00000 0.00000 0.21650 -0.05401 57 4ZZ -0.00841 0.00000 0.00000 -0.38834 -0.03549 58 4XY 0.00000 0.36657 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.03435 0.00000 0.00000 61 5 C 1S 0.04897 0.00000 0.08230 -0.01726 0.02264 62 2S 0.76643 0.00000 1.27196 -0.23410 0.29203 63 2PX 0.00000 -0.01043 0.00000 0.00000 0.00000 64 2PY -0.12153 0.00000 -0.00496 -0.03758 -0.19403 65 2PZ -0.00755 0.00000 -0.04377 -0.09291 0.00340 66 3S -1.94220 0.00000 -3.27804 1.00903 -0.97470 67 3PX 0.00000 0.13478 0.00000 0.00000 0.00000 68 3PY 0.88059 0.00000 -0.26235 0.05119 -0.72856 69 3PZ 0.14883 0.00000 0.30733 0.14076 -0.09625 70 4XX 0.04270 0.00000 0.06678 -0.17446 0.02338 71 4YY 0.03346 0.00000 0.07595 -0.21781 0.01493 72 4ZZ 0.02204 0.00000 0.00238 0.37703 -0.00647 73 4XY 0.00000 -0.36594 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00892 0.00000 0.00000 0.00000 75 4YZ 0.00604 0.00000 -0.01164 0.00824 -0.03626 76 6 C 1S -0.00782 0.00000 0.03295 0.02125 0.08045 77 2S -0.18450 0.00000 0.48820 0.27717 1.13478 78 2PX 0.00000 0.00696 0.00000 0.00000 0.00000 79 2PY -0.04406 0.00000 0.09608 0.04378 0.12265 80 2PZ -0.03912 0.00000 -0.02970 -0.06331 0.00810 81 3S 0.20948 0.00000 -1.48321 -0.99176 -3.43914 82 3PX 0.00000 -0.22580 0.00000 0.00000 0.00000 83 3PY 1.27841 0.00000 0.69143 -0.17906 0.19617 84 3PZ 0.27175 0.00000 0.11798 0.03032 0.14500 85 4XX -0.00587 0.00000 0.02513 0.15811 0.02749 86 4YY -0.01558 0.00000 0.01827 0.19146 0.01197 87 4ZZ -0.00438 0.00000 0.00453 -0.32568 0.07639 88 4XY 0.00000 0.34902 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00355 0.00000 0.00000 0.00000 90 4YZ -0.03412 0.00000 -0.04140 0.03438 -0.01280 91 7 C 1S -0.07677 0.00000 -0.06689 -0.00498 -0.05110 92 2S -1.09993 0.00000 -0.89049 -0.12807 -0.55895 93 2PX 0.00000 0.05128 0.00000 0.00000 0.00000 94 2PY -0.17378 0.00000 -0.08318 -0.00353 0.02237 95 2PZ 0.01029 0.00000 0.02662 -0.04256 0.02009 96 3S 3.20029 0.00000 2.79893 0.37422 2.22587 97 3PX 0.00000 0.19092 0.00000 0.00000 0.00000 98 3PY 0.73852 0.00000 0.58516 0.15835 0.43385 99 3PZ 0.04272 0.00000 0.09733 -0.01628 0.35676 100 4XX -0.05432 0.00000 -0.03832 -0.11289 -0.00779 101 4YY -0.05506 0.00000 -0.04754 -0.11151 0.02691 102 4ZZ -0.02498 0.00000 -0.01340 0.21228 -0.07916 103 4XY 0.00000 -0.28717 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.01991 0.00000 0.00000 0.00000 105 4YZ -0.00187 0.00000 0.00925 0.04502 0.01491 106 8 H 1S -0.22618 0.00000 -0.20060 0.05501 -0.19697 107 2S -0.09696 0.00000 -0.12932 -0.02126 -0.20518 108 9 H 1S -0.31338 0.09784 -0.24214 -0.05325 -0.15711 109 2S -0.40974 0.03267 -0.38104 -0.03935 -0.18584 110 10 H 1S -0.31338 -0.09784 -0.24214 -0.05325 -0.15711 111 2S -0.40974 -0.03267 -0.38104 -0.03935 -0.18584 112 11 H 1S -0.04189 0.05384 0.14409 0.14079 0.29950 113 2S -0.15201 0.04674 0.12464 0.09543 0.44179 114 12 H 1S -0.04189 -0.05384 0.14409 0.14079 0.29950 115 2S -0.15201 -0.04674 0.12464 0.09543 0.44179 116 13 H 1S 0.23477 0.02733 0.35204 -0.12649 0.08520 117 2S 0.27725 0.02613 0.58628 -0.06444 0.10303 118 14 H 1S 0.23477 -0.02733 0.35204 -0.12649 0.08520 119 2S 0.27725 -0.02613 0.58628 -0.06444 0.10303 120 15 H 1S 0.26816 0.00000 0.00000 0.09395 -0.40908 121 2S 0.36863 0.00000 0.00000 0.01929 -0.61389 122 16 H 1S 0.26816 0.00000 0.00000 0.09395 -0.40908 123 2S 0.36863 0.00000 0.00000 0.01929 -0.61389 124 17 H 1S 0.23477 -0.02733 -0.35204 -0.12649 0.08520 125 2S 0.27725 -0.02613 -0.58628 -0.06444 0.10303 126 18 H 1S 0.23477 0.02733 -0.35204 -0.12649 0.08520 127 2S 0.27725 0.02613 -0.58628 -0.06444 0.10303 128 19 H 1S -0.04189 -0.05384 -0.14409 0.14079 0.29950 129 2S -0.15201 -0.04674 -0.12464 0.09543 0.44179 130 20 H 1S -0.04189 0.05384 -0.14409 0.14079 0.29950 131 2S -0.15201 0.04674 -0.12464 0.09543 0.44179 132 21 H 1S -0.22618 0.00000 0.20060 0.05501 -0.19697 133 2S -0.09696 0.00000 0.12932 -0.02126 -0.20518 134 22 H 1S -0.31338 0.09784 0.24214 -0.05325 -0.15711 135 2S -0.40974 0.03267 0.38104 -0.03935 -0.18584 136 23 H 1S -0.31338 -0.09784 0.24214 -0.05325 -0.15711 137 2S -0.40974 -0.03267 0.38104 -0.03935 -0.18584 96 97 98 99 100 (B2)--V (A1)--V (B2)--V (B1)--V (B2)--V Eigenvalues -- 1.50923 1.59664 1.60355 1.72813 1.73383 1 1 C 1S -0.00588 0.01808 0.06206 0.00000 0.00116 2 2S 0.04172 0.11527 0.58074 0.00000 0.26986 3 2PX 0.00000 0.00000 0.00000 0.05601 0.00000 4 2PY 0.02904 0.12640 0.13090 0.00000 -0.10208 5 2PZ 0.07184 0.06542 0.02681 0.00000 -0.00945 6 3S -0.18766 -0.96506 -2.95940 0.00000 -0.56106 7 3PX 0.00000 0.00000 0.00000 -0.37482 0.00000 8 3PY 0.03669 0.07241 0.64531 0.00000 0.31101 9 3PZ -0.05470 -0.40948 -0.74507 0.00000 0.14156 10 4XX 0.14673 0.15386 0.10638 0.00000 -0.12986 11 4YY 0.17570 0.22927 0.02407 0.00000 -0.30563 12 4ZZ -0.32610 -0.37388 -0.08557 0.00000 0.43366 13 4XY 0.00000 0.00000 0.00000 0.37077 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.04450 0.00000 15 4YZ 0.07721 0.05329 0.03534 0.00000 0.04880 16 2 C 1S -0.00219 -0.03323 -0.11540 0.00000 -0.02522 17 2S 0.04189 -0.16967 -1.34284 0.00000 -0.29742 18 2PX 0.00000 0.00000 0.00000 -0.09944 0.00000 19 2PY -0.06143 -0.15127 -0.08388 0.00000 0.06473 20 2PZ 0.07460 0.03246 0.07111 0.00000 0.03092 21 3S 0.30310 1.13768 5.37059 0.00000 1.35584 22 3PX 0.00000 0.00000 0.00000 1.20153 0.00000 23 3PY 0.13050 0.57720 0.19024 0.00000 -0.57652 24 3PZ -0.15588 -0.35183 -1.03618 0.00000 -0.36941 25 4XX -0.16456 -0.08845 -0.04939 0.00000 0.01957 26 4YY -0.26481 -0.18424 0.00104 0.00000 0.01296 27 4ZZ 0.44481 0.25258 -0.04797 0.00000 -0.03978 28 4XY 0.00000 0.00000 0.00000 -0.39506 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.04657 0.00000 30 4YZ 0.03593 -0.09676 0.01576 0.00000 0.23192 31 3 C 1S 0.00213 0.00744 0.08245 0.00000 0.04247 32 2S -0.04089 0.13585 1.01894 0.00000 0.00269 33 2PX 0.00000 0.00000 0.00000 0.15708 0.00000 34 2PY 0.16835 0.12064 -0.11835 0.00000 -0.04503 35 2PZ 0.05997 -0.03348 0.05141 0.00000 0.02382 36 3S -0.23668 -0.13965 -3.97917 0.00000 -1.24463 37 3PX 0.00000 0.00000 0.00000 -1.93734 0.00000 38 3PY -0.43790 -0.64772 -0.62721 0.00000 -0.13635 39 3PZ -0.16447 0.13884 -0.74644 0.00000 -0.70474 40 4XX 0.11265 -0.06048 0.00922 0.00000 0.09429 41 4YY 0.19116 -0.14190 -0.03813 0.00000 0.32087 42 4ZZ -0.31406 0.22145 0.10207 0.00000 -0.39468 43 4XY 0.00000 0.00000 0.00000 0.24711 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.07036 0.00000 45 4YZ -0.03858 -0.14726 0.01042 0.00000 0.00065 46 4 C 1S 0.00000 0.00893 0.00000 0.00000 0.00000 47 2S 0.00000 -0.12754 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.18204 0.00000 49 2PY -0.21752 0.00000 0.16676 0.00000 0.01326 50 2PZ 0.00000 -0.07270 0.00000 0.00000 0.00000 51 3S 0.00000 -0.43144 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 2.22788 0.00000 53 3PY 0.56723 0.00000 1.00787 0.00000 0.76400 54 3PZ 0.00000 0.45086 0.00000 0.00000 0.00000 55 4XX 0.00000 0.14664 0.00000 0.00000 0.00000 56 4YY 0.00000 0.33187 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.49270 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 -0.08520 0.00000 60 4YZ -0.06867 0.00000 0.02684 0.00000 -0.22613 61 5 C 1S -0.00213 0.00744 -0.08245 0.00000 -0.04247 62 2S 0.04089 0.13585 -1.01894 0.00000 -0.00269 63 2PX 0.00000 0.00000 0.00000 0.15708 0.00000 64 2PY 0.16835 -0.12064 -0.11835 0.00000 -0.04503 65 2PZ -0.05997 -0.03348 -0.05141 0.00000 -0.02382 66 3S 0.23668 -0.13965 3.97917 0.00000 1.24463 67 3PX 0.00000 0.00000 0.00000 -1.93734 0.00000 68 3PY -0.43790 0.64772 -0.62721 0.00000 -0.13635 69 3PZ 0.16447 0.13884 0.74644 0.00000 0.70474 70 4XX -0.11265 -0.06048 -0.00922 0.00000 -0.09429 71 4YY -0.19116 -0.14190 0.03813 0.00000 -0.32087 72 4ZZ 0.31406 0.22145 -0.10207 0.00000 0.39468 73 4XY 0.00000 0.00000 0.00000 -0.24711 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.07036 0.00000 75 4YZ -0.03858 0.14726 0.01042 0.00000 0.00065 76 6 C 1S 0.00219 -0.03323 0.11540 0.00000 0.02522 77 2S -0.04189 -0.16967 1.34284 0.00000 0.29742 78 2PX 0.00000 0.00000 0.00000 -0.09944 0.00000 79 2PY -0.06143 0.15127 -0.08388 0.00000 0.06473 80 2PZ -0.07460 0.03246 -0.07111 0.00000 -0.03092 81 3S -0.30310 1.13768 -5.37059 0.00000 -1.35584 82 3PX 0.00000 0.00000 0.00000 1.20153 0.00000 83 3PY 0.13050 -0.57720 0.19024 0.00000 -0.57652 84 3PZ 0.15588 -0.35183 1.03618 0.00000 0.36941 85 4XX 0.16456 -0.08845 0.04939 0.00000 -0.01957 86 4YY 0.26481 -0.18424 -0.00104 0.00000 -0.01296 87 4ZZ -0.44481 0.25258 0.04797 0.00000 0.03978 88 4XY 0.00000 0.00000 0.00000 0.39506 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.04657 0.00000 90 4YZ 0.03593 0.09676 0.01576 0.00000 0.23192 91 7 C 1S 0.00588 0.01808 -0.06206 0.00000 -0.00116 92 2S -0.04172 0.11527 -0.58074 0.00000 -0.26986 93 2PX 0.00000 0.00000 0.00000 0.05601 0.00000 94 2PY 0.02904 -0.12640 0.13090 0.00000 -0.10208 95 2PZ -0.07184 0.06542 -0.02681 0.00000 0.00945 96 3S 0.18766 -0.96506 2.95940 0.00000 0.56106 97 3PX 0.00000 0.00000 0.00000 -0.37482 0.00000 98 3PY 0.03669 -0.07241 0.64531 0.00000 0.31101 99 3PZ 0.05470 -0.40948 0.74507 0.00000 -0.14156 100 4XX -0.14673 0.15386 -0.10638 0.00000 0.12986 101 4YY -0.17570 0.22927 -0.02407 0.00000 0.30563 102 4ZZ 0.32610 -0.37388 0.08557 0.00000 -0.43366 103 4XY 0.00000 0.00000 0.00000 -0.37077 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.04450 0.00000 105 4YZ 0.07721 -0.05329 0.03534 0.00000 0.04880 106 8 H 1S 0.09696 0.03058 -0.24316 0.00000 0.00019 107 2S -0.05867 0.20713 -0.36501 0.00000 0.03179 108 9 H 1S -0.01441 0.07090 -0.18772 0.01057 0.01082 109 2S -0.01649 -0.02010 -0.06265 -0.13006 -0.14106 110 10 H 1S -0.01441 0.07090 -0.18772 -0.01057 0.01082 111 2S -0.01649 -0.02010 -0.06265 0.13006 -0.14106 112 11 H 1S 0.05600 -0.13408 0.39187 -0.17118 0.07447 113 2S -0.01511 0.01789 0.28744 -0.34071 0.04926 114 12 H 1S 0.05600 -0.13408 0.39187 0.17118 0.07447 115 2S -0.01511 0.01789 0.28744 0.34071 0.04926 116 13 H 1S -0.03921 0.01479 -0.26131 -0.30322 -0.14964 117 2S 0.02653 0.04606 -0.26313 -0.51864 0.15784 118 14 H 1S -0.03921 0.01479 -0.26131 0.30322 -0.14964 119 2S 0.02653 0.04606 -0.26313 0.51864 0.15784 120 15 H 1S 0.00000 0.05673 0.00000 -0.35471 0.00000 121 2S 0.00000 -0.09697 0.00000 -0.58578 0.00000 122 16 H 1S 0.00000 0.05673 0.00000 0.35471 0.00000 123 2S 0.00000 -0.09697 0.00000 0.58578 0.00000 124 17 H 1S 0.03921 0.01479 0.26131 -0.30322 0.14964 125 2S -0.02653 0.04606 0.26313 -0.51864 -0.15784 126 18 H 1S 0.03921 0.01479 0.26131 0.30322 0.14964 127 2S -0.02653 0.04606 0.26313 0.51864 -0.15784 128 19 H 1S -0.05600 -0.13408 -0.39187 -0.17118 -0.07447 129 2S 0.01511 0.01789 -0.28744 -0.34071 -0.04926 130 20 H 1S -0.05600 -0.13408 -0.39187 0.17118 -0.07447 131 2S 0.01511 0.01789 -0.28744 0.34071 -0.04926 132 21 H 1S -0.09696 0.03058 0.24316 0.00000 -0.00019 133 2S 0.05867 0.20713 0.36501 0.00000 -0.03179 134 22 H 1S 0.01441 0.07090 0.18772 -0.01057 -0.01082 135 2S 0.01649 -0.02010 0.06265 0.13006 0.14106 136 23 H 1S 0.01441 0.07090 0.18772 0.01057 -0.01082 137 2S 0.01649 -0.02010 0.06265 -0.13006 0.14106 101 102 103 104 105 (A2)--V (A1)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 1.84572 1.88292 1.90224 1.91408 1.92798 1 1 C 1S 0.00000 0.03204 0.01622 0.00000 -0.00692 2 2S 0.00000 0.08905 -0.04624 0.00000 0.22924 3 2PX 0.06371 0.00000 0.00000 0.04062 0.00000 4 2PY 0.00000 0.09364 0.12172 0.00000 -0.12062 5 2PZ 0.00000 -0.05460 -0.04747 0.00000 0.05726 6 3S 0.00000 -0.93363 -0.58140 0.00000 -0.16269 7 3PX -0.47758 0.00000 0.00000 -0.45400 0.00000 8 3PY 0.00000 0.09360 -0.02740 0.00000 0.15267 9 3PZ 0.00000 -0.30928 -0.13925 0.00000 -0.19353 10 4XX 0.00000 0.14759 -0.16148 0.00000 0.29468 11 4YY 0.00000 0.16722 0.04049 0.00000 -0.15620 12 4ZZ 0.00000 -0.30363 0.10776 0.00000 -0.12688 13 4XY 0.43465 0.00000 0.00000 0.44738 0.00000 14 4XZ -0.04947 0.00000 0.00000 0.02460 0.00000 15 4YZ 0.00000 -0.19020 -0.17859 0.00000 0.20770 16 2 C 1S 0.00000 -0.02900 -0.01798 0.00000 -0.02361 17 2S 0.00000 -0.64909 -0.17016 0.00000 0.07637 18 2PX -0.07494 0.00000 0.00000 -0.00551 0.00000 19 2PY 0.00000 -0.06421 -0.26660 0.00000 0.09670 20 2PZ 0.00000 0.04734 0.00974 0.00000 -0.07801 21 3S 0.00000 2.04910 1.05131 0.00000 0.55037 22 3PX 1.17137 0.00000 0.00000 0.76060 0.00000 23 3PY 0.00000 0.06868 0.33076 0.00000 -0.25546 24 3PZ 0.00000 -0.15875 -0.36146 0.00000 0.20334 25 4XX 0.00000 0.06446 0.04491 0.00000 0.30176 26 4YY 0.00000 0.25633 -0.00421 0.00000 -0.11851 27 4ZZ 0.00000 -0.31164 -0.02886 0.00000 -0.17844 28 4XY -0.24028 0.00000 0.00000 0.09447 0.00000 29 4XZ 0.03509 0.00000 0.00000 0.17992 0.00000 30 4YZ 0.00000 -0.15658 -0.30487 0.00000 0.24187 31 3 C 1S 0.00000 0.05396 0.01570 0.00000 0.01141 32 2S 0.00000 0.72516 0.10401 0.00000 0.29130 33 2PX 0.05712 0.00000 0.00000 -0.00090 0.00000 34 2PY 0.00000 0.05600 0.31555 0.00000 -0.10007 35 2PZ 0.00000 0.07658 -0.00125 0.00000 0.04540 36 3S 0.00000 -2.95524 -0.80854 0.00000 -0.79202 37 3PX -1.04094 0.00000 0.00000 -0.00217 0.00000 38 3PY 0.00000 0.61532 -0.66070 0.00000 0.19449 39 3PZ 0.00000 -0.65790 -0.24977 0.00000 -0.53121 40 4XX 0.00000 -0.03460 -0.04810 0.00000 0.25832 41 4YY 0.00000 -0.13320 0.04058 0.00000 -0.13182 42 4ZZ 0.00000 0.17641 -0.00089 0.00000 -0.11760 43 4XY -0.26774 0.00000 0.00000 -0.51258 0.00000 44 4XZ 0.05525 0.00000 0.00000 0.00106 0.00000 45 4YZ 0.00000 0.19703 -0.39585 0.00000 0.14271 46 4 C 1S 0.00000 -0.09660 0.00000 0.00000 -0.03704 47 2S 0.00000 -0.59677 0.00000 0.00000 0.02220 48 2PX 0.00000 0.00000 0.00000 -0.00310 0.00000 49 2PY 0.00000 0.00000 -0.34420 0.00000 0.00000 50 2PZ 0.00000 0.02791 0.00000 0.00000 -0.09379 51 3S 0.00000 3.69005 0.00000 0.00000 1.19179 52 3PX 0.00000 0.00000 0.00000 -0.60658 0.00000 53 3PY 0.00000 0.00000 0.81663 0.00000 0.00000 54 3PZ 0.00000 -1.14283 0.00000 0.00000 0.09763 55 4XX 0.00000 -0.03922 0.00000 0.00000 0.46836 56 4YY 0.00000 -0.27244 0.00000 0.00000 -0.14576 57 4ZZ 0.00000 0.27075 0.00000 0.00000 -0.30160 58 4XY 0.54430 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.17024 0.00000 60 4YZ 0.00000 0.00000 -0.44757 0.00000 0.00000 61 5 C 1S 0.00000 0.05396 -0.01570 0.00000 0.01141 62 2S 0.00000 0.72516 -0.10401 0.00000 0.29130 63 2PX -0.05712 0.00000 0.00000 -0.00090 0.00000 64 2PY 0.00000 -0.05600 0.31555 0.00000 0.10007 65 2PZ 0.00000 0.07658 0.00125 0.00000 0.04540 66 3S 0.00000 -2.95524 0.80854 0.00000 -0.79202 67 3PX 1.04094 0.00000 0.00000 -0.00217 0.00000 68 3PY 0.00000 -0.61532 -0.66070 0.00000 -0.19449 69 3PZ 0.00000 -0.65790 0.24977 0.00000 -0.53121 70 4XX 0.00000 -0.03460 0.04810 0.00000 0.25832 71 4YY 0.00000 -0.13320 -0.04058 0.00000 -0.13182 72 4ZZ 0.00000 0.17641 0.00089 0.00000 -0.11760 73 4XY -0.26774 0.00000 0.00000 0.51258 0.00000 74 4XZ -0.05525 0.00000 0.00000 0.00106 0.00000 75 4YZ 0.00000 -0.19703 -0.39585 0.00000 -0.14271 76 6 C 1S 0.00000 -0.02900 0.01798 0.00000 -0.02361 77 2S 0.00000 -0.64909 0.17016 0.00000 0.07637 78 2PX 0.07494 0.00000 0.00000 -0.00551 0.00000 79 2PY 0.00000 0.06421 -0.26660 0.00000 -0.09670 80 2PZ 0.00000 0.04734 -0.00974 0.00000 -0.07801 81 3S 0.00000 2.04910 -1.05131 0.00000 0.55037 82 3PX -1.17137 0.00000 0.00000 0.76060 0.00000 83 3PY 0.00000 -0.06868 0.33076 0.00000 0.25546 84 3PZ 0.00000 -0.15875 0.36146 0.00000 0.20334 85 4XX 0.00000 0.06446 -0.04491 0.00000 0.30176 86 4YY 0.00000 0.25633 0.00421 0.00000 -0.11851 87 4ZZ 0.00000 -0.31164 0.02886 0.00000 -0.17844 88 4XY -0.24028 0.00000 0.00000 -0.09447 0.00000 89 4XZ -0.03509 0.00000 0.00000 0.17992 0.00000 90 4YZ 0.00000 0.15658 -0.30487 0.00000 -0.24187 91 7 C 1S 0.00000 0.03204 -0.01622 0.00000 -0.00692 92 2S 0.00000 0.08905 0.04624 0.00000 0.22924 93 2PX -0.06371 0.00000 0.00000 0.04062 0.00000 94 2PY 0.00000 -0.09364 0.12172 0.00000 0.12062 95 2PZ 0.00000 -0.05460 0.04747 0.00000 0.05726 96 3S 0.00000 -0.93363 0.58140 0.00000 -0.16269 97 3PX 0.47758 0.00000 0.00000 -0.45400 0.00000 98 3PY 0.00000 -0.09360 -0.02740 0.00000 -0.15267 99 3PZ 0.00000 -0.30928 0.13925 0.00000 -0.19353 100 4XX 0.00000 0.14759 0.16148 0.00000 0.29468 101 4YY 0.00000 0.16722 -0.04049 0.00000 -0.15620 102 4ZZ 0.00000 -0.30363 -0.10776 0.00000 -0.12688 103 4XY 0.43465 0.00000 0.00000 -0.44738 0.00000 104 4XZ 0.04947 0.00000 0.00000 0.02460 0.00000 105 4YZ 0.00000 0.19020 -0.17859 0.00000 -0.20770 106 8 H 1S 0.00000 0.23548 -0.12364 0.00000 -0.00063 107 2S 0.00000 0.12014 -0.07686 0.00000 0.03676 108 9 H 1S 0.01414 0.07544 -0.07307 -0.07498 -0.11043 109 2S 0.15027 -0.03152 -0.01084 -0.11671 0.00794 110 10 H 1S -0.01414 0.07544 -0.07307 0.07498 -0.11043 111 2S -0.15027 -0.03152 -0.01084 0.11671 0.00794 112 11 H 1S 0.25107 -0.09351 0.04600 -0.27730 -0.17919 113 2S 0.29956 -0.19821 0.03592 -0.17427 -0.02791 114 12 H 1S -0.25107 -0.09351 0.04600 0.27730 -0.17919 115 2S -0.29956 -0.19821 0.03592 0.17427 -0.02791 116 13 H 1S 0.25090 0.16049 -0.05317 0.01003 -0.07747 117 2S 0.24916 0.11169 -0.02190 -0.01000 0.00149 118 14 H 1S -0.25090 0.16049 -0.05317 -0.01003 -0.07747 119 2S -0.24916 0.11169 -0.02190 0.01000 0.00149 120 15 H 1S 0.00000 -0.32742 0.00000 0.25866 -0.24890 121 2S 0.00000 0.08491 0.00000 0.12030 -0.07822 122 16 H 1S 0.00000 -0.32742 0.00000 -0.25866 -0.24890 123 2S 0.00000 0.08491 0.00000 -0.12030 -0.07822 124 17 H 1S -0.25090 0.16049 0.05317 0.01003 -0.07747 125 2S -0.24916 0.11169 0.02190 -0.01000 0.00149 126 18 H 1S 0.25090 0.16049 0.05317 -0.01003 -0.07747 127 2S 0.24916 0.11169 0.02190 0.01000 0.00149 128 19 H 1S -0.25107 -0.09351 -0.04600 -0.27730 -0.17919 129 2S -0.29956 -0.19821 -0.03592 -0.17427 -0.02791 130 20 H 1S 0.25107 -0.09351 -0.04600 0.27730 -0.17919 131 2S 0.29956 -0.19821 -0.03592 0.17427 -0.02791 132 21 H 1S 0.00000 0.23548 0.12364 0.00000 -0.00063 133 2S 0.00000 0.12014 0.07686 0.00000 0.03676 134 22 H 1S 0.01414 0.07544 0.07307 0.07498 -0.11043 135 2S 0.15027 -0.03152 0.01084 0.11671 0.00794 136 23 H 1S -0.01414 0.07544 0.07307 -0.07498 -0.11043 137 2S -0.15027 -0.03152 0.01084 -0.11671 0.00794 106 107 108 109 110 (A1)--V (B2)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 1.94378 1.97039 1.97501 1.97592 2.02833 1 1 C 1S 0.00204 -0.01181 0.00000 0.02759 -0.00955 2 2S 0.20403 0.13295 0.00000 0.33003 0.07955 3 2PX 0.00000 0.00000 -0.00732 0.00000 0.00000 4 2PY -0.03604 -0.10991 0.00000 0.01587 -0.02638 5 2PZ 0.03446 0.04480 0.00000 -0.02002 0.04112 6 3S -0.51806 0.16917 0.00000 -1.36312 -0.02314 7 3PX 0.00000 0.00000 0.42604 0.00000 0.00000 8 3PY 0.27394 -0.05944 0.00000 0.50502 0.03725 9 3PZ -0.11482 -0.25254 0.00000 -0.05805 -0.19991 10 4XX 0.13386 0.31880 0.00000 -0.10601 0.19462 11 4YY -0.09885 -0.15570 0.00000 -0.25446 -0.08236 12 4ZZ -0.03959 -0.15953 0.00000 0.35336 -0.12324 13 4XY 0.00000 0.00000 -0.42152 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.14320 0.00000 0.00000 15 4YZ 0.18378 0.14571 0.00000 -0.05533 0.25650 16 2 C 1S -0.02012 -0.01860 0.00000 -0.08273 -0.00229 17 2S -0.32714 0.34230 0.00000 -0.69569 0.10680 18 2PX 0.00000 0.00000 -0.01257 0.00000 0.00000 19 2PY 0.19306 0.00807 0.00000 -0.13928 0.16216 20 2PZ 0.02885 -0.13401 0.00000 0.01415 -0.05550 21 3S 1.08036 -0.17021 0.00000 3.48794 -0.33337 22 3PX 0.00000 0.00000 -0.40654 0.00000 0.00000 23 3PY -0.30339 0.00552 0.00000 -0.72147 0.16326 24 3PZ -0.38390 0.57940 0.00000 -0.76876 0.03808 25 4XX -0.17391 0.51788 0.00000 0.08670 -0.02301 26 4YY 0.09810 -0.23119 0.00000 -0.05878 0.00322 27 4ZZ 0.06809 -0.29791 0.00000 -0.03830 0.01736 28 4XY 0.00000 0.00000 -0.37445 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.16949 0.00000 0.00000 30 4YZ 0.34620 0.01465 0.00000 -0.01070 0.21074 31 3 C 1S 0.05225 -0.01144 0.00000 0.10170 0.01347 32 2S 0.09296 0.10131 0.00000 1.06450 -0.29995 33 2PX 0.00000 0.00000 -0.04091 0.00000 0.00000 34 2PY -0.08044 0.12714 0.00000 0.03148 0.02199 35 2PZ -0.08712 0.03825 0.00000 0.10501 -0.13113 36 3S -1.73773 0.19117 0.00000 -5.05332 0.48232 37 3PX 0.00000 0.00000 -0.28659 0.00000 0.00000 38 3PY 0.27472 0.03462 0.00000 0.20256 -0.01582 39 3PZ -0.06465 -0.24993 0.00000 -1.37578 0.68868 40 4XX -0.43855 0.25953 0.00000 0.02080 -0.50334 41 4YY 0.15983 -0.14831 0.00000 0.05507 0.13223 42 4ZZ 0.27431 -0.11879 0.00000 -0.07346 0.39730 43 4XY 0.00000 0.00000 0.17035 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.22620 0.00000 0.00000 45 4YZ 0.17590 -0.13460 0.00000 -0.25678 -0.13064 46 4 C 1S -0.03209 0.00000 0.00000 -0.08778 0.00000 47 2S -0.54694 0.00000 0.00000 -1.38942 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.03587 0.00000 0.00000 -0.25681 50 2PZ 0.05813 0.00000 0.00000 0.19712 0.00000 51 3S 1.94255 0.00000 0.00000 5.64964 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.05445 0.00000 0.00000 -0.29327 54 3PZ -0.80565 0.00000 0.00000 -1.37600 0.00000 55 4XX -0.20870 0.00000 0.00000 0.02879 0.00000 56 4YY 0.17677 0.00000 0.00000 0.21187 0.00000 57 4ZZ 0.03960 0.00000 0.00000 -0.20634 0.00000 58 4XY 0.00000 0.00000 0.45948 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.07615 0.00000 0.00000 -0.32621 61 5 C 1S 0.05225 0.01144 0.00000 0.10170 -0.01347 62 2S 0.09296 -0.10131 0.00000 1.06450 0.29995 63 2PX 0.00000 0.00000 0.04091 0.00000 0.00000 64 2PY 0.08044 0.12714 0.00000 -0.03148 0.02199 65 2PZ -0.08712 -0.03825 0.00000 0.10501 0.13113 66 3S -1.73773 -0.19117 0.00000 -5.05332 -0.48232 67 3PX 0.00000 0.00000 0.28659 0.00000 0.00000 68 3PY -0.27472 0.03462 0.00000 -0.20256 -0.01582 69 3PZ -0.06465 0.24993 0.00000 -1.37578 -0.68868 70 4XX -0.43855 -0.25953 0.00000 0.02080 0.50334 71 4YY 0.15983 0.14831 0.00000 0.05507 -0.13223 72 4ZZ 0.27431 0.11879 0.00000 -0.07346 -0.39730 73 4XY 0.00000 0.00000 0.17035 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.22620 0.00000 0.00000 75 4YZ -0.17590 -0.13460 0.00000 0.25678 -0.13064 76 6 C 1S -0.02012 0.01860 0.00000 -0.08273 0.00229 77 2S -0.32714 -0.34230 0.00000 -0.69569 -0.10680 78 2PX 0.00000 0.00000 0.01257 0.00000 0.00000 79 2PY -0.19306 0.00807 0.00000 0.13928 0.16216 80 2PZ 0.02885 0.13401 0.00000 0.01415 0.05550 81 3S 1.08036 0.17021 0.00000 3.48794 0.33337 82 3PX 0.00000 0.00000 0.40654 0.00000 0.00000 83 3PY 0.30339 0.00552 0.00000 0.72147 0.16326 84 3PZ -0.38390 -0.57940 0.00000 -0.76876 -0.03808 85 4XX -0.17391 -0.51788 0.00000 0.08670 0.02301 86 4YY 0.09810 0.23119 0.00000 -0.05878 -0.00322 87 4ZZ 0.06809 0.29791 0.00000 -0.03830 -0.01736 88 4XY 0.00000 0.00000 -0.37445 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.16949 0.00000 0.00000 90 4YZ -0.34620 0.01465 0.00000 0.01070 0.21074 91 7 C 1S 0.00204 0.01181 0.00000 0.02759 0.00955 92 2S 0.20403 -0.13295 0.00000 0.33003 -0.07955 93 2PX 0.00000 0.00000 0.00732 0.00000 0.00000 94 2PY 0.03604 -0.10991 0.00000 -0.01587 -0.02638 95 2PZ 0.03446 -0.04480 0.00000 -0.02002 -0.04112 96 3S -0.51806 -0.16917 0.00000 -1.36312 0.02314 97 3PX 0.00000 0.00000 -0.42604 0.00000 0.00000 98 3PY -0.27394 -0.05944 0.00000 -0.50502 0.03725 99 3PZ -0.11482 0.25254 0.00000 -0.05805 0.19991 100 4XX 0.13386 -0.31880 0.00000 -0.10601 -0.19462 101 4YY -0.09885 0.15570 0.00000 -0.25446 0.08236 102 4ZZ -0.03959 0.15953 0.00000 0.35336 0.12324 103 4XY 0.00000 0.00000 -0.42152 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.14320 0.00000 0.00000 105 4YZ -0.18378 0.14571 0.00000 0.05533 0.25650 106 8 H 1S -0.04206 -0.05727 0.00000 0.10957 0.07049 107 2S 0.06376 -0.02945 0.00000 0.04847 -0.07133 108 9 H 1S -0.02663 0.15174 -0.15049 0.08052 0.09560 109 2S 0.02696 0.01294 -0.09490 0.10679 0.00717 110 10 H 1S -0.02663 0.15174 0.15049 0.08052 0.09560 111 2S 0.02696 0.01294 0.09490 0.10679 0.00717 112 11 H 1S -0.00312 0.23674 -0.18759 -0.29344 -0.01987 113 2S -0.01436 0.02393 -0.09886 -0.04790 -0.00627 114 12 H 1S -0.00312 0.23674 0.18759 -0.29344 -0.01987 115 2S -0.01436 0.02393 0.09886 -0.04790 -0.00627 116 13 H 1S 0.29074 0.14480 0.22409 0.31338 -0.20259 117 2S 0.06516 0.00652 0.04326 0.06475 -0.05234 118 14 H 1S 0.29074 0.14480 -0.22409 0.31338 -0.20259 119 2S 0.06516 0.00652 -0.04326 0.06475 -0.05234 120 15 H 1S 0.01633 0.00000 0.00000 -0.26490 0.00000 121 2S -0.06130 0.00000 0.00000 -0.19911 0.00000 122 16 H 1S 0.01633 0.00000 0.00000 -0.26490 0.00000 123 2S -0.06130 0.00000 0.00000 -0.19911 0.00000 124 17 H 1S 0.29074 -0.14480 -0.22409 0.31338 0.20259 125 2S 0.06516 -0.00652 -0.04326 0.06475 0.05234 126 18 H 1S 0.29074 -0.14480 0.22409 0.31338 0.20259 127 2S 0.06516 -0.00652 0.04326 0.06475 0.05234 128 19 H 1S -0.00312 -0.23674 0.18759 -0.29344 0.01987 129 2S -0.01436 -0.02393 0.09886 -0.04790 0.00627 130 20 H 1S -0.00312 -0.23674 -0.18759 -0.29344 0.01987 131 2S -0.01436 -0.02393 -0.09886 -0.04790 0.00627 132 21 H 1S -0.04206 0.05727 0.00000 0.10957 -0.07049 133 2S 0.06376 0.02945 0.00000 0.04847 0.07133 134 22 H 1S -0.02663 -0.15174 -0.15049 0.08052 -0.09560 135 2S 0.02696 -0.01294 -0.09490 0.10679 -0.00717 136 23 H 1S -0.02663 -0.15174 0.15049 0.08052 -0.09560 137 2S 0.02696 -0.01294 0.09490 0.10679 -0.00717 111 112 113 114 115 (A1)--V (B1)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 2.03137 2.04181 2.11331 2.11892 2.22131 1 1 C 1S -0.01377 0.00000 0.00305 0.00000 0.00000 2 2S 0.01723 0.00000 0.06250 0.00000 0.00000 3 2PX 0.00000 -0.02643 0.00000 -0.04330 0.03767 4 2PY -0.07054 0.00000 0.03086 0.00000 0.00000 5 2PZ 0.02211 0.00000 0.05477 0.00000 0.00000 6 3S 0.42694 0.00000 -0.24475 0.00000 0.00000 7 3PX 0.00000 -0.35843 0.00000 -0.25912 0.26980 8 3PY -0.21051 0.00000 0.37330 0.00000 0.00000 9 3PZ -0.20940 0.00000 0.17919 0.00000 0.00000 10 4XX 0.27615 0.00000 -0.30251 0.00000 0.00000 11 4YY -0.09904 0.00000 -0.06512 0.00000 0.00000 12 4ZZ -0.18544 0.00000 0.38435 0.00000 0.00000 13 4XY 0.00000 0.32299 0.00000 0.19136 0.08336 14 4XZ 0.00000 0.26589 0.00000 0.31819 -0.39505 15 4YZ 0.07780 0.00000 0.35293 0.00000 0.00000 16 2 C 1S 0.00134 0.00000 -0.03299 0.00000 0.00000 17 2S 0.38089 0.00000 0.03259 0.00000 0.00000 18 2PX 0.00000 -0.01061 0.00000 -0.04619 0.03702 19 2PY 0.05055 0.00000 0.01307 0.00000 0.00000 20 2PZ -0.10102 0.00000 -0.05982 0.00000 0.00000 21 3S -0.94616 0.00000 0.68639 0.00000 0.00000 22 3PX 0.00000 0.10161 0.00000 -0.02700 -0.46267 23 3PY 0.20096 0.00000 -0.22726 0.00000 0.00000 24 3PZ 0.67632 0.00000 -0.40247 0.00000 0.00000 25 4XX 0.39439 0.00000 -0.02783 0.00000 0.00000 26 4YY -0.16238 0.00000 -0.33316 0.00000 0.00000 27 4ZZ -0.26223 0.00000 0.34369 0.00000 0.00000 28 4XY 0.00000 0.47895 0.00000 0.33896 0.06548 29 4XZ 0.00000 0.01177 0.00000 -0.16687 -0.24736 30 4YZ -0.07827 0.00000 -0.04052 0.00000 0.00000 31 3 C 1S -0.01711 0.00000 -0.01331 0.00000 0.00000 32 2S -0.23876 0.00000 0.24796 0.00000 0.00000 33 2PX 0.00000 0.03627 0.00000 -0.02004 0.00306 34 2PY 0.21453 0.00000 -0.06459 0.00000 0.00000 35 2PZ -0.02374 0.00000 0.08177 0.00000 0.00000 36 3S 0.95398 0.00000 -0.47188 0.00000 0.00000 37 3PX 0.00000 0.12416 0.00000 -0.11217 0.76118 38 3PY 0.15865 0.00000 -0.44420 0.00000 0.00000 39 3PZ 0.36056 0.00000 -0.10468 0.00000 0.00000 40 4XX -0.08230 0.00000 0.00898 0.00000 0.00000 41 4YY 0.04392 0.00000 -0.26039 0.00000 0.00000 42 4ZZ 0.05030 0.00000 0.20351 0.00000 0.00000 43 4XY 0.00000 0.33064 0.00000 0.45545 0.01449 44 4XZ 0.00000 -0.16551 0.00000 0.13122 -0.58395 45 4YZ -0.21304 0.00000 -0.19339 0.00000 0.00000 46 4 C 1S 0.03817 0.00000 0.00000 0.00000 0.00000 47 2S -0.06471 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.05637 0.00000 0.00000 0.05542 49 2PY 0.00000 0.00000 -0.04651 0.00000 0.00000 50 2PZ 0.10371 0.00000 0.00000 0.00000 0.00000 51 3S -0.77824 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.27826 0.00000 0.00000 -0.73072 53 3PY 0.00000 0.00000 -0.29937 0.00000 0.00000 54 3PZ -0.45034 0.00000 0.00000 0.00000 0.00000 55 4XX -0.59292 0.00000 0.00000 0.00000 0.00000 56 4YY 0.19576 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.42555 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.49383 0.00000 59 4XZ 0.00000 0.30228 0.00000 0.00000 -0.31625 60 4YZ 0.00000 0.00000 0.27132 0.00000 0.00000 61 5 C 1S -0.01711 0.00000 0.01331 0.00000 0.00000 62 2S -0.23876 0.00000 -0.24796 0.00000 0.00000 63 2PX 0.00000 0.03627 0.00000 0.02004 0.00306 64 2PY -0.21453 0.00000 -0.06459 0.00000 0.00000 65 2PZ -0.02374 0.00000 -0.08177 0.00000 0.00000 66 3S 0.95398 0.00000 0.47188 0.00000 0.00000 67 3PX 0.00000 0.12416 0.00000 0.11217 0.76118 68 3PY -0.15865 0.00000 -0.44420 0.00000 0.00000 69 3PZ 0.36056 0.00000 0.10468 0.00000 0.00000 70 4XX -0.08230 0.00000 -0.00898 0.00000 0.00000 71 4YY 0.04392 0.00000 0.26039 0.00000 0.00000 72 4ZZ 0.05030 0.00000 -0.20351 0.00000 0.00000 73 4XY 0.00000 -0.33064 0.00000 0.45545 -0.01449 74 4XZ 0.00000 -0.16551 0.00000 -0.13122 -0.58395 75 4YZ 0.21304 0.00000 -0.19339 0.00000 0.00000 76 6 C 1S 0.00134 0.00000 0.03299 0.00000 0.00000 77 2S 0.38089 0.00000 -0.03259 0.00000 0.00000 78 2PX 0.00000 -0.01061 0.00000 0.04619 0.03702 79 2PY -0.05055 0.00000 0.01307 0.00000 0.00000 80 2PZ -0.10102 0.00000 0.05982 0.00000 0.00000 81 3S -0.94616 0.00000 -0.68639 0.00000 0.00000 82 3PX 0.00000 0.10161 0.00000 0.02700 -0.46267 83 3PY -0.20096 0.00000 -0.22726 0.00000 0.00000 84 3PZ 0.67632 0.00000 0.40247 0.00000 0.00000 85 4XX 0.39439 0.00000 0.02783 0.00000 0.00000 86 4YY -0.16238 0.00000 0.33316 0.00000 0.00000 87 4ZZ -0.26223 0.00000 -0.34369 0.00000 0.00000 88 4XY 0.00000 -0.47895 0.00000 0.33896 -0.06548 89 4XZ 0.00000 0.01177 0.00000 0.16687 -0.24736 90 4YZ 0.07827 0.00000 -0.04052 0.00000 0.00000 91 7 C 1S -0.01377 0.00000 -0.00305 0.00000 0.00000 92 2S 0.01723 0.00000 -0.06250 0.00000 0.00000 93 2PX 0.00000 -0.02643 0.00000 0.04330 0.03767 94 2PY 0.07054 0.00000 0.03086 0.00000 0.00000 95 2PZ 0.02211 0.00000 -0.05477 0.00000 0.00000 96 3S 0.42694 0.00000 0.24475 0.00000 0.00000 97 3PX 0.00000 -0.35843 0.00000 0.25912 0.26980 98 3PY 0.21051 0.00000 0.37330 0.00000 0.00000 99 3PZ -0.20940 0.00000 -0.17919 0.00000 0.00000 100 4XX 0.27615 0.00000 0.30251 0.00000 0.00000 101 4YY -0.09904 0.00000 0.06512 0.00000 0.00000 102 4ZZ -0.18544 0.00000 -0.38435 0.00000 0.00000 103 4XY 0.00000 -0.32299 0.00000 0.19136 -0.08336 104 4XZ 0.00000 0.26589 0.00000 -0.31819 -0.39505 105 4YZ -0.07780 0.00000 0.35293 0.00000 0.00000 106 8 H 1S 0.07193 0.00000 0.33379 0.00000 0.00000 107 2S 0.01683 0.00000 0.02438 0.00000 0.00000 108 9 H 1S -0.14938 -0.21356 -0.11101 0.22463 0.23631 109 2S -0.02360 -0.06850 -0.01719 0.03318 0.02170 110 10 H 1S -0.14938 0.21356 -0.11101 -0.22463 -0.23631 111 2S -0.02360 0.06850 -0.01719 -0.03318 -0.02170 112 11 H 1S -0.13766 -0.01710 0.10977 -0.11781 0.16758 113 2S -0.00700 -0.02991 -0.09681 0.00793 0.08770 114 12 H 1S -0.13766 0.01710 0.10977 0.11781 -0.16758 115 2S -0.00700 0.02991 -0.09681 -0.00793 -0.08770 116 13 H 1S -0.01352 0.14524 0.07794 0.09339 0.40096 117 2S -0.01703 0.01455 -0.11324 0.02605 0.13120 118 14 H 1S -0.01352 -0.14524 0.07794 -0.09339 -0.40096 119 2S -0.01703 -0.01455 -0.11324 -0.02605 -0.13120 120 15 H 1S 0.32411 -0.24544 0.00000 0.00000 0.23901 121 2S 0.06732 -0.05227 0.00000 0.00000 0.14985 122 16 H 1S 0.32411 0.24544 0.00000 0.00000 -0.23901 123 2S 0.06732 0.05227 0.00000 0.00000 -0.14985 124 17 H 1S -0.01352 0.14524 -0.07794 -0.09339 0.40096 125 2S -0.01703 0.01455 0.11324 -0.02605 0.13120 126 18 H 1S -0.01352 -0.14524 -0.07794 0.09339 -0.40096 127 2S -0.01703 -0.01455 0.11324 0.02605 -0.13120 128 19 H 1S -0.13766 -0.01710 -0.10977 0.11781 0.16758 129 2S -0.00700 -0.02991 0.09681 -0.00793 0.08770 130 20 H 1S -0.13766 0.01710 -0.10977 -0.11781 -0.16758 131 2S -0.00700 0.02991 0.09681 0.00793 -0.08770 132 21 H 1S 0.07193 0.00000 -0.33379 0.00000 0.00000 133 2S 0.01683 0.00000 -0.02438 0.00000 0.00000 134 22 H 1S -0.14938 0.21356 0.11101 0.22463 -0.23631 135 2S -0.02360 0.06850 0.01719 0.03318 -0.02170 136 23 H 1S -0.14938 -0.21356 0.11101 -0.22463 0.23631 137 2S -0.02360 -0.06850 0.01719 -0.03318 0.02170 116 117 118 119 120 (A1)--V (B1)--V (A2)--V (B2)--V (A2)--V Eigenvalues -- 2.26108 2.26883 2.28999 2.33633 2.34641 1 1 C 1S 0.01040 0.00000 0.00000 -0.00362 0.00000 2 2S 0.08838 0.00000 0.00000 0.01704 0.00000 3 2PX 0.00000 0.05973 -0.05172 0.00000 0.05702 4 2PY 0.04450 0.00000 0.00000 -0.00408 0.00000 5 2PZ 0.05315 0.00000 0.00000 0.05692 0.00000 6 3S -0.30979 0.00000 0.00000 0.15948 0.00000 7 3PX 0.00000 0.08493 -0.29457 0.00000 -0.04921 8 3PY 0.42389 0.00000 0.00000 0.09654 0.00000 9 3PZ 0.22518 0.00000 0.00000 0.26811 0.00000 10 4XX -0.42114 0.00000 0.00000 -0.46323 0.00000 11 4YY 0.30870 0.00000 0.00000 0.59185 0.00000 12 4ZZ 0.12544 0.00000 0.00000 -0.14369 0.00000 13 4XY 0.00000 -0.08170 -0.14445 0.00000 -0.08208 14 4XZ 0.00000 -0.36616 0.60272 0.00000 -0.22988 15 4YZ 0.52226 0.00000 0.00000 0.36627 0.00000 16 2 C 1S -0.01857 0.00000 0.00000 0.01312 0.00000 17 2S -0.09532 0.00000 0.00000 -0.01703 0.00000 18 2PX 0.00000 0.06597 -0.03772 0.00000 0.05518 19 2PY 0.09178 0.00000 0.00000 0.03100 0.00000 20 2PZ -0.01758 0.00000 0.00000 0.04453 0.00000 21 3S 0.63474 0.00000 0.00000 -0.19620 0.00000 22 3PX 0.00000 0.27622 0.35223 0.00000 0.31130 23 3PY -0.11400 0.00000 0.00000 -0.07221 0.00000 24 3PZ -0.12275 0.00000 0.00000 0.20263 0.00000 25 4XX 0.15038 0.00000 0.00000 0.19214 0.00000 26 4YY -0.13767 0.00000 0.00000 0.12576 0.00000 27 4ZZ 0.00570 0.00000 0.00000 -0.29336 0.00000 28 4XY 0.00000 -0.01686 -0.20450 0.00000 0.12739 29 4XZ 0.00000 0.50719 0.25576 0.00000 0.70544 30 4YZ -0.12530 0.00000 0.00000 0.02753 0.00000 31 3 C 1S 0.00594 0.00000 0.00000 0.00917 0.00000 32 2S 0.33815 0.00000 0.00000 0.04026 0.00000 33 2PX 0.00000 0.08430 -0.00620 0.00000 0.03883 34 2PY 0.05193 0.00000 0.00000 0.07460 0.00000 35 2PZ 0.07336 0.00000 0.00000 -0.04467 0.00000 36 3S -1.19597 0.00000 0.00000 -0.27172 0.00000 37 3PX 0.00000 -0.24609 -0.30741 0.00000 -0.19926 38 3PY 0.36156 0.00000 0.00000 0.37355 0.00000 39 3PZ -0.28350 0.00000 0.00000 -0.16484 0.00000 40 4XX -0.04836 0.00000 0.00000 0.05437 0.00000 41 4YY -0.21612 0.00000 0.00000 0.04377 0.00000 42 4ZZ 0.20497 0.00000 0.00000 -0.13035 0.00000 43 4XY 0.00000 -0.01257 -0.13780 0.00000 0.27767 44 4XZ 0.00000 -0.15823 0.35396 0.00000 0.07816 45 4YZ 0.06075 0.00000 0.00000 0.14740 0.00000 46 4 C 1S -0.03337 0.00000 0.00000 0.00000 0.00000 47 2S -0.22477 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.05015 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.11862 0.00000 50 2PZ -0.01819 0.00000 0.00000 0.00000 0.00000 51 3S 1.50829 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.52689 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.41607 0.00000 54 3PZ -0.59266 0.00000 0.00000 0.00000 0.00000 55 4XX -0.05578 0.00000 0.00000 0.00000 0.00000 56 4YY -0.22002 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.30239 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.23941 0.00000 0.20480 59 4XZ 0.00000 0.64294 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.29312 0.00000 61 5 C 1S 0.00594 0.00000 0.00000 -0.00917 0.00000 62 2S 0.33815 0.00000 0.00000 -0.04026 0.00000 63 2PX 0.00000 0.08430 0.00620 0.00000 -0.03883 64 2PY -0.05193 0.00000 0.00000 0.07460 0.00000 65 2PZ 0.07336 0.00000 0.00000 0.04467 0.00000 66 3S -1.19597 0.00000 0.00000 0.27172 0.00000 67 3PX 0.00000 -0.24609 0.30741 0.00000 0.19926 68 3PY -0.36156 0.00000 0.00000 0.37355 0.00000 69 3PZ -0.28350 0.00000 0.00000 0.16484 0.00000 70 4XX -0.04836 0.00000 0.00000 -0.05437 0.00000 71 4YY -0.21612 0.00000 0.00000 -0.04377 0.00000 72 4ZZ 0.20497 0.00000 0.00000 0.13035 0.00000 73 4XY 0.00000 0.01257 -0.13780 0.00000 0.27767 74 4XZ 0.00000 -0.15823 -0.35396 0.00000 -0.07816 75 4YZ -0.06075 0.00000 0.00000 0.14740 0.00000 76 6 C 1S -0.01857 0.00000 0.00000 -0.01312 0.00000 77 2S -0.09532 0.00000 0.00000 0.01703 0.00000 78 2PX 0.00000 0.06597 0.03772 0.00000 -0.05518 79 2PY -0.09178 0.00000 0.00000 0.03100 0.00000 80 2PZ -0.01758 0.00000 0.00000 -0.04453 0.00000 81 3S 0.63474 0.00000 0.00000 0.19620 0.00000 82 3PX 0.00000 0.27622 -0.35223 0.00000 -0.31130 83 3PY 0.11400 0.00000 0.00000 -0.07221 0.00000 84 3PZ -0.12275 0.00000 0.00000 -0.20263 0.00000 85 4XX 0.15038 0.00000 0.00000 -0.19214 0.00000 86 4YY -0.13767 0.00000 0.00000 -0.12576 0.00000 87 4ZZ 0.00570 0.00000 0.00000 0.29336 0.00000 88 4XY 0.00000 0.01686 -0.20450 0.00000 0.12739 89 4XZ 0.00000 0.50719 -0.25576 0.00000 -0.70544 90 4YZ 0.12530 0.00000 0.00000 0.02753 0.00000 91 7 C 1S 0.01040 0.00000 0.00000 0.00362 0.00000 92 2S 0.08838 0.00000 0.00000 -0.01704 0.00000 93 2PX 0.00000 0.05973 0.05172 0.00000 -0.05702 94 2PY -0.04450 0.00000 0.00000 -0.00408 0.00000 95 2PZ 0.05315 0.00000 0.00000 -0.05692 0.00000 96 3S -0.30979 0.00000 0.00000 -0.15948 0.00000 97 3PX 0.00000 0.08493 0.29457 0.00000 0.04921 98 3PY -0.42389 0.00000 0.00000 0.09654 0.00000 99 3PZ 0.22518 0.00000 0.00000 -0.26811 0.00000 100 4XX -0.42114 0.00000 0.00000 0.46323 0.00000 101 4YY 0.30870 0.00000 0.00000 -0.59185 0.00000 102 4ZZ 0.12544 0.00000 0.00000 0.14369 0.00000 103 4XY 0.00000 0.08170 -0.14445 0.00000 -0.08208 104 4XZ 0.00000 -0.36616 -0.60272 0.00000 0.22988 105 4YZ -0.52226 0.00000 0.00000 0.36627 0.00000 106 8 H 1S -0.49776 0.00000 0.00000 0.45209 0.00000 107 2S 0.00165 0.00000 0.00000 -0.03147 0.00000 108 9 H 1S 0.23620 0.22124 0.34971 -0.24801 -0.12823 109 2S -0.01164 -0.04061 -0.02276 0.04045 0.06465 110 10 H 1S 0.23620 -0.22124 -0.34971 -0.24801 0.12823 111 2S -0.01164 0.04061 0.02276 0.04045 -0.06465 112 11 H 1S -0.10921 -0.31229 0.16986 0.00929 0.41222 113 2S -0.00940 -0.00688 0.03623 0.06412 -0.05946 114 12 H 1S -0.10921 0.31229 -0.16986 0.00929 -0.41222 115 2S -0.00940 0.00688 -0.03623 0.06412 0.05946 116 13 H 1S 0.01117 0.06815 0.22485 -0.00010 0.07095 117 2S 0.08525 -0.07133 0.02088 -0.01297 0.01081 118 14 H 1S 0.01117 -0.06815 -0.22485 -0.00010 -0.07095 119 2S 0.08525 0.07133 -0.02088 -0.01297 -0.01081 120 15 H 1S -0.09739 -0.41667 0.00000 0.00000 0.00000 121 2S 0.03757 -0.05529 0.00000 0.00000 0.00000 122 16 H 1S -0.09739 0.41667 0.00000 0.00000 0.00000 123 2S 0.03757 0.05529 0.00000 0.00000 0.00000 124 17 H 1S 0.01117 0.06815 -0.22485 0.00010 -0.07095 125 2S 0.08525 -0.07133 -0.02088 0.01297 -0.01081 126 18 H 1S 0.01117 -0.06815 0.22485 0.00010 0.07095 127 2S 0.08525 0.07133 0.02088 0.01297 0.01081 128 19 H 1S -0.10921 -0.31229 -0.16986 -0.00929 -0.41222 129 2S -0.00940 -0.00688 -0.03623 -0.06412 0.05946 130 20 H 1S -0.10921 0.31229 0.16986 -0.00929 0.41222 131 2S -0.00940 0.00688 0.03623 -0.06412 -0.05946 132 21 H 1S -0.49776 0.00000 0.00000 -0.45209 0.00000 133 2S 0.00165 0.00000 0.00000 0.03147 0.00000 134 22 H 1S 0.23620 -0.22124 0.34971 0.24801 -0.12823 135 2S -0.01164 0.04061 -0.02276 -0.04045 0.06465 136 23 H 1S 0.23620 0.22124 -0.34971 0.24801 0.12823 137 2S -0.01164 -0.04061 0.02276 -0.04045 -0.06465 121 122 123 124 125 (B1)--V (B1)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 2.37967 2.42789 2.44146 2.46174 2.56802 1 1 C 1S 0.00000 0.00000 0.00000 -0.02610 0.03399 2 2S 0.00000 0.00000 0.00000 -0.00971 0.03223 3 2PX -0.04168 -0.03436 0.02771 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.09878 0.13533 5 2PZ 0.00000 0.00000 0.00000 0.07111 -0.07940 6 3S 0.00000 0.00000 0.00000 0.68074 -0.98132 7 3PX -0.08905 0.04618 -0.02001 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.29683 0.42653 9 3PZ 0.00000 0.00000 0.00000 0.30524 -0.23669 10 4XX 0.00000 0.00000 0.00000 -0.38269 0.21118 11 4YY 0.00000 0.00000 0.00000 0.53189 -0.12751 12 4ZZ 0.00000 0.00000 0.00000 -0.21616 -0.00047 13 4XY -0.19586 0.05940 0.14302 0.00000 0.00000 14 4XZ 0.52101 0.07740 -0.31461 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.05556 0.28741 16 2 C 1S 0.00000 0.00000 0.00000 0.02157 -0.07030 17 2S 0.00000 0.00000 0.00000 -0.03312 -0.08765 18 2PX 0.02166 -0.04018 -0.03856 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09527 -0.09734 20 2PZ 0.00000 0.00000 0.00000 0.08421 -0.16239 21 3S 0.00000 0.00000 0.00000 -0.39003 1.99488 22 3PX -0.03202 -0.02621 0.11317 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.50102 -0.06770 24 3PZ 0.00000 0.00000 0.00000 0.36244 -0.80157 25 4XX 0.00000 0.00000 0.00000 0.22072 -0.58647 26 4YY 0.00000 0.00000 0.00000 0.15443 0.51403 27 4ZZ 0.00000 0.00000 0.00000 -0.35604 -0.05050 28 4XY -0.31776 -0.15131 0.25593 0.00000 0.00000 29 4XZ 0.23275 -0.48222 -0.13392 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.29430 0.11249 31 3 C 1S 0.00000 0.00000 0.00000 0.01484 0.05810 32 2S 0.00000 0.00000 0.00000 -0.00885 0.06684 33 2PX 0.02673 0.03219 -0.05023 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00280 -0.03530 35 2PZ 0.00000 0.00000 0.00000 -0.08117 -0.13521 36 3S 0.00000 0.00000 0.00000 -0.26700 -1.70184 37 3PX 0.29821 -0.11217 -0.12850 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09358 -0.48632 39 3PZ 0.00000 0.00000 0.00000 -0.23672 -0.78348 40 4XX 0.00000 0.00000 0.00000 0.05392 0.52287 41 4YY 0.00000 0.00000 0.00000 0.27069 -0.43536 42 4ZZ 0.00000 0.00000 0.00000 -0.35309 0.00138 43 4XY -0.07026 -0.34894 -0.08103 0.00000 0.00000 44 4XZ -0.47241 -0.08765 0.66425 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01608 -0.19660 46 4 C 1S 0.00000 0.00000 0.00000 0.00156 0.00000 47 2S 0.00000 0.00000 0.00000 -0.07885 0.00000 48 2PX 0.06723 0.05831 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.09458 50 2PZ 0.00000 0.00000 0.00000 0.04736 0.00000 51 3S 0.00000 0.00000 0.00000 0.43563 0.00000 52 3PX -0.35803 0.20917 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.94697 54 3PZ 0.00000 0.00000 0.00000 -0.15493 0.00000 55 4XX 0.00000 0.00000 0.00000 -0.10684 0.00000 56 4YY 0.00000 0.00000 0.00000 0.43883 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.33602 0.00000 58 4XY 0.00000 0.00000 -0.35748 0.00000 0.00000 59 4XZ -0.05763 0.79343 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.36418 61 5 C 1S 0.00000 0.00000 0.00000 0.01484 -0.05810 62 2S 0.00000 0.00000 0.00000 -0.00885 -0.06684 63 2PX 0.02673 0.03219 0.05023 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.00280 -0.03530 65 2PZ 0.00000 0.00000 0.00000 -0.08117 0.13521 66 3S 0.00000 0.00000 0.00000 -0.26700 1.70184 67 3PX 0.29821 -0.11217 0.12850 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.09358 -0.48632 69 3PZ 0.00000 0.00000 0.00000 -0.23672 0.78348 70 4XX 0.00000 0.00000 0.00000 0.05392 -0.52287 71 4YY 0.00000 0.00000 0.00000 0.27069 0.43536 72 4ZZ 0.00000 0.00000 0.00000 -0.35309 -0.00138 73 4XY 0.07026 0.34894 -0.08103 0.00000 0.00000 74 4XZ -0.47241 -0.08765 -0.66425 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.01608 -0.19660 76 6 C 1S 0.00000 0.00000 0.00000 0.02157 0.07030 77 2S 0.00000 0.00000 0.00000 -0.03312 0.08765 78 2PX 0.02166 -0.04018 0.03856 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.09527 -0.09734 80 2PZ 0.00000 0.00000 0.00000 0.08421 0.16239 81 3S 0.00000 0.00000 0.00000 -0.39003 -1.99488 82 3PX -0.03202 -0.02621 -0.11317 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.50102 -0.06770 84 3PZ 0.00000 0.00000 0.00000 0.36244 0.80157 85 4XX 0.00000 0.00000 0.00000 0.22072 0.58647 86 4YY 0.00000 0.00000 0.00000 0.15443 -0.51403 87 4ZZ 0.00000 0.00000 0.00000 -0.35604 0.05050 88 4XY 0.31776 0.15131 0.25593 0.00000 0.00000 89 4XZ 0.23275 -0.48222 0.13392 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.29430 0.11249 91 7 C 1S 0.00000 0.00000 0.00000 -0.02610 -0.03399 92 2S 0.00000 0.00000 0.00000 -0.00971 -0.03223 93 2PX -0.04168 -0.03436 -0.02771 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.09878 0.13533 95 2PZ 0.00000 0.00000 0.00000 0.07111 0.07940 96 3S 0.00000 0.00000 0.00000 0.68074 0.98132 97 3PX -0.08905 0.04618 0.02001 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.29683 0.42653 99 3PZ 0.00000 0.00000 0.00000 0.30524 0.23669 100 4XX 0.00000 0.00000 0.00000 -0.38269 -0.21118 101 4YY 0.00000 0.00000 0.00000 0.53189 0.12751 102 4ZZ 0.00000 0.00000 0.00000 -0.21616 0.00047 103 4XY 0.19586 -0.05940 0.14302 0.00000 0.00000 104 4XZ 0.52101 0.07740 0.31461 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.05556 0.28741 106 8 H 1S 0.00000 0.00000 0.00000 -0.18684 0.02508 107 2S 0.00000 0.00000 0.00000 0.03357 -0.08214 108 9 H 1S -0.28858 -0.03745 -0.17336 0.14758 0.00917 109 2S 0.10662 0.03249 0.11408 -0.02945 -0.01593 110 10 H 1S 0.28858 0.03745 0.17336 0.14758 0.00917 111 2S -0.10662 -0.03249 -0.11408 -0.02945 -0.01593 112 11 H 1S -0.12082 0.26702 -0.05198 -0.02200 -0.13414 113 2S 0.07122 -0.14908 0.06088 -0.05499 0.04128 114 12 H 1S 0.12082 -0.26702 0.05198 -0.02200 -0.13414 115 2S -0.07122 0.14908 -0.06088 -0.05499 0.04128 116 13 H 1S 0.28783 0.03037 0.37942 0.04245 0.13965 117 2S -0.02131 -0.05041 -0.17743 -0.04179 -0.03513 118 14 H 1S -0.28783 -0.03037 -0.37942 0.04245 0.13965 119 2S 0.02131 0.05041 0.17743 -0.04179 -0.03513 120 15 H 1S 0.08156 -0.45607 0.00000 0.10699 0.00000 121 2S 0.05629 0.18011 0.00000 -0.06570 0.00000 122 16 H 1S -0.08156 0.45607 0.00000 0.10699 0.00000 123 2S -0.05629 -0.18011 0.00000 -0.06570 0.00000 124 17 H 1S 0.28783 0.03037 -0.37942 0.04245 -0.13965 125 2S -0.02131 -0.05041 0.17743 -0.04179 0.03513 126 18 H 1S -0.28783 -0.03037 0.37942 0.04245 -0.13965 127 2S 0.02131 0.05041 -0.17743 -0.04179 0.03513 128 19 H 1S -0.12082 0.26702 0.05198 -0.02200 0.13414 129 2S 0.07122 -0.14908 -0.06088 -0.05499 -0.04128 130 20 H 1S 0.12082 -0.26702 -0.05198 -0.02200 0.13414 131 2S -0.07122 0.14908 0.06088 -0.05499 -0.04128 132 21 H 1S 0.00000 0.00000 0.00000 -0.18684 -0.02508 133 2S 0.00000 0.00000 0.00000 0.03357 0.08214 134 22 H 1S 0.28858 0.03745 -0.17336 0.14758 -0.00917 135 2S -0.10662 -0.03249 0.11408 -0.02945 0.01593 136 23 H 1S -0.28858 -0.03745 0.17336 0.14758 -0.00917 137 2S 0.10662 0.03249 -0.11408 -0.02945 0.01593 126 127 128 129 130 (A1)--V (A1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 2.60243 2.64324 2.68249 2.80616 2.84327 1 1 C 1S 0.03650 0.00922 -0.04806 0.03864 0.01909 2 2S 0.01678 0.08607 -0.02883 0.03267 0.08620 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.15688 -0.02421 -0.17674 0.11148 0.01386 5 2PZ -0.10337 0.00196 0.13032 -0.09531 -0.02180 6 3S -0.88099 -0.25667 1.02004 -0.75924 -0.54486 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.40340 0.24258 -0.52010 0.43802 0.33225 9 3PZ -0.24783 0.17267 0.33219 -0.18332 -0.06333 10 4XX 0.22459 -0.03423 -0.29522 0.18665 0.07668 11 4YY -0.07516 -0.04378 0.24748 -0.17626 -0.17196 12 4ZZ -0.07186 0.09968 -0.04444 0.07221 0.12679 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 0.44203 -0.07005 -0.47401 0.29734 0.00187 16 2 C 1S -0.07181 -0.03938 0.02244 -0.00024 0.02740 17 2S -0.04064 -0.22536 -0.03483 -0.04499 -0.00760 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00698 -0.08519 -0.23083 0.21615 0.09774 20 2PZ -0.17486 -0.03276 0.04276 0.04086 0.06870 21 3S 1.65180 1.39979 -0.44018 0.22512 -0.38356 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.01529 -0.71727 -0.82293 0.62544 0.65694 24 3PZ -0.52016 -0.34592 0.15856 -0.05342 -0.09395 25 4XX -0.53861 -0.16399 0.15063 0.00971 0.11191 26 4YY 0.63350 0.05297 -0.20378 0.04026 -0.26081 27 4ZZ -0.24953 0.07029 0.13003 -0.06214 0.23960 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 -0.05115 0.22248 0.68273 -0.61549 -0.28069 31 3 C 1S 0.03508 0.09792 0.03534 -0.01863 0.03206 32 2S 0.07891 0.32783 -0.07225 0.07114 0.02289 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.12096 0.08144 -0.04891 0.16844 0.21142 35 2PZ -0.06262 -0.12113 -0.11539 0.04131 -0.06398 36 3S -0.97772 -3.29408 -0.47080 0.10127 -0.68639 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.31197 0.67506 -0.31815 0.55195 1.06489 39 3PZ -0.37557 -1.11456 -0.13027 -0.12595 -0.09812 40 4XX 0.23541 0.60890 0.24117 -0.09488 0.14765 41 4YY -0.07239 -0.56953 -0.34840 0.28010 -0.24994 42 4ZZ -0.10449 0.10927 0.19955 -0.28735 0.18752 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 -0.40689 0.26203 -0.12483 0.53017 0.68092 46 4 C 1S -0.00078 -0.12760 0.00000 -0.05910 0.00000 47 2S -0.14258 -0.38879 0.00000 -0.03872 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.07674 0.00000 0.27947 50 2PZ 0.08739 -0.20205 0.00000 -0.10496 0.00000 51 3S 0.47310 4.21065 0.00000 1.25812 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.15786 0.00000 1.40236 54 3PZ -0.05317 -1.55161 0.00000 -0.15234 0.00000 55 4XX 0.03961 -0.82567 0.00000 -0.27397 0.00000 56 4YY -0.04117 0.65076 0.00000 0.51724 0.00000 57 4ZZ -0.02089 0.01273 0.00000 -0.41357 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 -0.25069 0.00000 -0.89231 61 5 C 1S 0.03508 0.09792 -0.03534 -0.01863 -0.03206 62 2S 0.07891 0.32783 0.07225 0.07114 -0.02289 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.12096 -0.08144 -0.04891 -0.16844 0.21142 65 2PZ -0.06262 -0.12113 0.11539 0.04131 0.06398 66 3S -0.97772 -3.29408 0.47080 0.10127 0.68639 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.31197 -0.67506 -0.31815 -0.55195 1.06489 69 3PZ -0.37557 -1.11456 0.13027 -0.12595 0.09812 70 4XX 0.23541 0.60890 -0.24117 -0.09488 -0.14765 71 4YY -0.07239 -0.56953 0.34840 0.28010 0.24994 72 4ZZ -0.10449 0.10927 -0.19955 -0.28735 -0.18752 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 0.40689 -0.26203 -0.12483 -0.53017 0.68092 76 6 C 1S -0.07181 -0.03938 -0.02244 -0.00024 -0.02740 77 2S -0.04064 -0.22536 0.03483 -0.04499 0.00760 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00698 0.08519 -0.23083 -0.21615 0.09774 80 2PZ -0.17486 -0.03276 -0.04276 0.04086 -0.06870 81 3S 1.65180 1.39979 0.44018 0.22512 0.38356 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.01529 0.71727 -0.82293 -0.62544 0.65694 84 3PZ -0.52016 -0.34592 -0.15856 -0.05342 0.09395 85 4XX -0.53861 -0.16399 -0.15063 0.00971 -0.11191 86 4YY 0.63350 0.05297 0.20378 0.04026 0.26081 87 4ZZ -0.24953 0.07029 -0.13003 -0.06214 -0.23960 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 0.05115 -0.22248 0.68273 0.61549 -0.28069 91 7 C 1S 0.03650 0.00922 0.04806 0.03864 -0.01909 92 2S 0.01678 0.08607 0.02883 0.03267 -0.08620 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.15688 0.02421 -0.17674 -0.11148 0.01386 95 2PZ -0.10337 0.00196 -0.13032 -0.09531 0.02180 96 3S -0.88099 -0.25667 -1.02004 -0.75924 0.54486 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.40340 -0.24258 -0.52010 -0.43802 0.33225 99 3PZ -0.24783 0.17267 -0.33219 -0.18332 0.06333 100 4XX 0.22459 -0.03423 0.29522 0.18665 -0.07668 101 4YY -0.07516 -0.04378 -0.24748 -0.17626 0.17196 102 4ZZ -0.07186 0.09968 0.04444 0.07221 -0.12679 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 -0.44203 0.07005 -0.47401 -0.29734 0.00187 106 8 H 1S -0.09607 0.00455 -0.05784 -0.03554 -0.04587 107 2S 0.08838 -0.05621 -0.01193 -0.05917 0.10507 108 9 H 1S -0.01031 0.05124 -0.02973 0.00441 -0.01567 109 2S 0.02229 0.02367 0.02716 0.01819 -0.01152 110 10 H 1S -0.01031 0.05124 -0.02973 0.00441 -0.01567 111 2S 0.02229 0.02367 0.02716 0.01819 -0.01152 112 11 H 1S 0.12433 -0.04725 0.04024 -0.00216 -0.00836 113 2S -0.07817 0.00448 -0.01279 0.00541 -0.04374 114 12 H 1S 0.12433 -0.04725 0.04024 -0.00216 -0.00836 115 2S -0.07817 0.00448 -0.01279 0.00541 -0.04374 116 13 H 1S -0.01617 -0.07190 0.06509 0.01881 0.00419 117 2S -0.01351 0.04468 -0.05405 -0.03629 -0.03743 118 14 H 1S -0.01617 -0.07190 0.06509 0.01881 0.00419 119 2S -0.01351 0.04468 -0.05405 -0.03629 -0.03743 120 15 H 1S -0.04689 0.10800 0.00000 0.01537 0.00000 121 2S 0.03468 -0.05504 0.00000 -0.07312 0.00000 122 16 H 1S -0.04689 0.10800 0.00000 0.01537 0.00000 123 2S 0.03468 -0.05504 0.00000 -0.07312 0.00000 124 17 H 1S -0.01617 -0.07190 -0.06509 0.01881 -0.00419 125 2S -0.01351 0.04468 0.05405 -0.03629 0.03743 126 18 H 1S -0.01617 -0.07190 -0.06509 0.01881 -0.00419 127 2S -0.01351 0.04468 0.05405 -0.03629 0.03743 128 19 H 1S 0.12433 -0.04725 -0.04024 -0.00216 0.00836 129 2S -0.07817 0.00448 0.01279 0.00541 0.04374 130 20 H 1S 0.12433 -0.04725 -0.04024 -0.00216 0.00836 131 2S -0.07817 0.00448 0.01279 0.00541 0.04374 132 21 H 1S -0.09607 0.00455 0.05784 -0.03554 0.04587 133 2S 0.08838 -0.05621 0.01193 -0.05917 -0.10507 134 22 H 1S -0.01031 0.05124 0.02973 0.00441 0.01567 135 2S 0.02229 0.02367 -0.02716 0.01819 0.01152 136 23 H 1S -0.01031 0.05124 0.02973 0.00441 0.01567 137 2S 0.02229 0.02367 -0.02716 0.01819 0.01152 131 132 133 134 135 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 4.11389 4.17265 4.25713 4.33707 4.39838 1 1 C 1S -0.16066 -0.25294 -0.26324 0.21457 -0.15363 2 2S 0.99633 1.48015 1.46411 -1.16662 0.88026 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.02616 -0.00898 0.03251 -0.05333 0.05102 5 2PZ 0.01530 0.01528 -0.00422 0.01981 -0.03202 6 3S 0.51546 1.05611 1.40468 -1.39078 1.14655 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.10053 0.04837 -0.04523 0.09104 -0.10358 9 3PZ -0.03852 -0.05158 -0.04825 0.02160 0.05628 10 4XX -0.63167 -0.97949 -0.99935 0.79925 -0.56210 11 4YY -0.58263 -0.92091 -0.99286 0.85494 -0.67512 12 4ZZ -0.60717 -0.94692 -0.99156 0.82250 -0.61553 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 -0.05964 -0.05973 0.00673 -0.06815 0.09138 16 2 C 1S -0.18618 -0.22032 -0.07512 -0.10939 0.24065 17 2S 1.06467 1.17880 0.34729 0.59232 -1.26316 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.01593 0.03051 0.08443 -0.06838 0.02051 20 2PZ -0.02440 -0.02314 -0.00800 0.01058 -0.03416 21 3S 0.63334 0.94763 0.41894 0.58735 -1.59588 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.05479 -0.12533 -0.22544 0.17690 -0.05563 24 3PZ 0.00861 0.03022 0.05023 0.00680 -0.01308 25 4XX -0.73376 -0.85387 -0.28386 -0.41294 0.88923 26 4YY -0.61727 -0.73166 -0.24084 -0.42190 0.96659 27 4ZZ -0.66322 -0.77719 -0.25889 -0.40747 0.91220 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 0.02405 -0.03471 -0.14666 0.15488 -0.06180 31 3 C 1S -0.19674 -0.11630 0.16213 -0.27590 0.06636 32 2S 1.17876 0.66440 -0.85851 1.40124 -0.36776 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00942 0.06412 0.06938 0.01686 -0.06297 35 2PZ 0.02561 0.01105 -0.00601 -0.00781 0.01175 36 3S 0.53887 0.38246 -0.77146 1.61117 -0.43028 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00517 -0.27011 -0.22184 -0.04026 0.19514 39 3PZ -0.02732 -0.03260 0.05794 -0.11520 0.00392 40 4XX -0.78129 -0.45556 0.61781 -1.03198 0.24503 41 4YY -0.67688 -0.40280 0.58100 -1.02787 0.28280 42 4ZZ -0.71066 -0.41883 0.58474 -1.00810 0.25912 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 -0.01443 0.07100 0.11111 0.04215 -0.16188 46 4 C 1S -0.20659 0.00000 0.24466 0.00000 -0.30431 47 2S 1.22204 0.00000 -1.25578 0.00000 1.59584 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.06754 0.00000 0.08764 0.00000 50 2PZ -0.02687 0.00000 0.01449 0.00000 0.04045 51 3S 0.60930 0.00000 -1.22743 0.00000 2.00568 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.24883 0.00000 -0.21948 0.00000 54 3PZ 0.02268 0.00000 -0.06838 0.00000 0.04624 55 4XX -0.81579 0.00000 0.93283 0.00000 -1.12366 56 4YY -0.70599 0.00000 0.84504 0.00000 -1.22521 57 4ZZ -0.74459 0.00000 0.86585 0.00000 -1.15498 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 -0.08640 0.00000 -0.18147 0.00000 61 5 C 1S -0.19674 0.11630 0.16213 0.27590 0.06636 62 2S 1.17876 -0.66440 -0.85851 -1.40124 -0.36776 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00942 0.06412 -0.06938 0.01686 0.06297 65 2PZ 0.02561 -0.01105 -0.00601 0.00781 0.01175 66 3S 0.53887 -0.38246 -0.77146 -1.61117 -0.43028 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00517 -0.27011 0.22184 -0.04026 -0.19514 69 3PZ -0.02732 0.03260 0.05794 0.11520 0.00392 70 4XX -0.78129 0.45556 0.61781 1.03198 0.24503 71 4YY -0.67688 0.40280 0.58100 1.02787 0.28280 72 4ZZ -0.71066 0.41883 0.58474 1.00810 0.25912 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 0.01443 0.07100 -0.11111 0.04215 0.16188 76 6 C 1S -0.18618 0.22032 -0.07512 0.10939 0.24065 77 2S 1.06467 -1.17880 0.34729 -0.59232 -1.26316 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.01593 0.03051 -0.08443 -0.06838 -0.02051 80 2PZ -0.02440 0.02314 -0.00800 -0.01058 -0.03416 81 3S 0.63334 -0.94763 0.41894 -0.58735 -1.59588 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.05479 -0.12533 0.22544 0.17690 0.05563 84 3PZ 0.00861 -0.03022 0.05023 -0.00680 -0.01308 85 4XX -0.73376 0.85387 -0.28386 0.41294 0.88923 86 4YY -0.61727 0.73166 -0.24084 0.42190 0.96659 87 4ZZ -0.66322 0.77719 -0.25889 0.40747 0.91220 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 -0.02405 -0.03471 0.14666 0.15488 0.06180 91 7 C 1S -0.16066 0.25294 -0.26324 -0.21457 -0.15363 92 2S 0.99633 -1.48015 1.46411 1.16662 0.88026 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.02616 -0.00898 -0.03251 -0.05333 -0.05102 95 2PZ 0.01530 -0.01528 -0.00422 -0.01981 -0.03202 96 3S 0.51546 -1.05611 1.40468 1.39078 1.14655 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.10053 0.04837 0.04523 0.09104 0.10358 99 3PZ -0.03852 0.05158 -0.04825 -0.02160 0.05628 100 4XX -0.63167 0.97949 -0.99935 -0.79925 -0.56210 101 4YY -0.58263 0.92091 -0.99286 -0.85494 -0.67512 102 4ZZ -0.60717 0.94692 -0.99156 -0.82250 -0.61553 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 0.05964 -0.05973 -0.00673 -0.06815 -0.09138 106 8 H 1S 0.06241 -0.07931 0.05642 0.02637 0.01304 107 2S -0.17295 0.23921 -0.23418 -0.19678 -0.16863 108 9 H 1S 0.05722 -0.07150 0.05444 0.03052 0.00935 109 2S -0.14719 0.25501 -0.30536 -0.27956 -0.17363 110 10 H 1S 0.05722 -0.07150 0.05444 0.03052 0.00935 111 2S -0.14719 0.25501 -0.30536 -0.27956 -0.17363 112 11 H 1S 0.06764 -0.06247 0.01563 -0.02083 -0.02658 113 2S -0.17835 0.23961 -0.12101 0.12379 0.31799 114 12 H 1S 0.06764 -0.06247 0.01563 -0.02083 -0.02658 115 2S -0.17835 0.23961 -0.12101 0.12379 0.31799 116 13 H 1S 0.07781 -0.03918 -0.03271 -0.04244 -0.00453 117 2S -0.17843 0.11699 0.19122 0.39093 0.08060 118 14 H 1S 0.07781 -0.03918 -0.03271 -0.04244 -0.00453 119 2S -0.17843 0.11699 0.19122 0.39093 0.08060 120 15 H 1S 0.07544 0.00000 -0.05647 0.00000 0.03091 121 2S -0.18169 0.00000 0.30842 0.00000 -0.41266 122 16 H 1S 0.07544 0.00000 -0.05647 0.00000 0.03091 123 2S -0.18169 0.00000 0.30842 0.00000 -0.41266 124 17 H 1S 0.07781 0.03918 -0.03271 0.04244 -0.00453 125 2S -0.17843 -0.11699 0.19122 -0.39093 0.08060 126 18 H 1S 0.07781 0.03918 -0.03271 0.04244 -0.00453 127 2S -0.17843 -0.11699 0.19122 -0.39093 0.08060 128 19 H 1S 0.06764 0.06247 0.01563 0.02083 -0.02658 129 2S -0.17835 -0.23961 -0.12101 -0.12379 0.31799 130 20 H 1S 0.06764 0.06247 0.01563 0.02083 -0.02658 131 2S -0.17835 -0.23961 -0.12101 -0.12379 0.31799 132 21 H 1S 0.06241 0.07931 0.05642 -0.02637 0.01304 133 2S -0.17295 -0.23921 -0.23418 0.19678 -0.16863 134 22 H 1S 0.05722 0.07150 0.05444 -0.03052 0.00935 135 2S -0.14719 -0.25501 -0.30536 0.27956 -0.17363 136 23 H 1S 0.05722 0.07150 0.05444 -0.03052 0.00935 137 2S -0.14719 -0.25501 -0.30536 0.27956 -0.17363 136 137 (B2)--V (A1)--V Eigenvalues -- 4.47562 4.57739 1 1 C 1S 0.12153 0.07488 2 2S -0.71968 -0.41803 3 2PX 0.00000 0.00000 4 2PY -0.03993 -0.02553 5 2PZ 0.03808 0.02325 6 3S -1.04821 -0.73701 7 3PX 0.00000 0.00000 8 3PY 0.13667 0.14562 9 3PZ -0.11412 -0.05917 10 4XX 0.42949 0.24801 11 4YY 0.56767 0.34758 12 4ZZ 0.50871 0.32070 13 4XY 0.00000 0.00000 14 4XZ 0.00000 0.00000 15 4YZ -0.08439 -0.05159 16 2 C 1S -0.26506 -0.18493 17 2S 1.44188 0.95678 18 2PX 0.00000 0.00000 19 2PY 0.00399 0.01160 20 2PZ 0.07177 0.06141 21 3S 2.07875 1.75226 22 3PX 0.00000 0.00000 23 3PY -0.03909 -0.16745 24 3PZ -0.15635 -0.19204 25 4XX -0.95747 -0.63859 26 4YY -1.15198 -0.81281 27 4ZZ -1.04599 -0.73823 28 4XY 0.00000 0.00000 29 4XZ 0.00000 0.00000 30 4YZ -0.02303 -0.03893 31 3 C 1S 0.21146 0.24679 32 2S -1.13038 -1.26078 33 2PX 0.00000 0.00000 34 2PY 0.02685 -0.00673 35 2PZ 0.05415 0.08659 36 3S -1.69079 -2.46955 37 3PX 0.00000 0.00000 38 3PY -0.13233 0.11789 39 3PZ -0.11560 -0.33087 40 4XX 0.76388 0.85332 41 4YY 0.90758 1.07618 42 4ZZ 0.82854 0.97851 43 4XY 0.00000 0.00000 44 4XZ 0.00000 0.00000 45 4YZ 0.07328 -0.01298 46 4 C 1S 0.00000 -0.26785 47 2S 0.00000 1.35837 48 2PX 0.00000 0.00000 49 2PY -0.03937 0.00000 50 2PZ 0.00000 0.09378 51 3S 0.00000 2.73294 52 3PX 0.00000 0.00000 53 3PY 0.22747 0.00000 54 3PZ 0.00000 -0.38916 55 4XX 0.00000 -0.92539 56 4YY 0.00000 -1.16175 57 4ZZ 0.00000 -1.05785 58 4XY 0.00000 0.00000 59 4XZ 0.00000 0.00000 60 4YZ 0.10879 0.00000 61 5 C 1S -0.21146 0.24679 62 2S 1.13038 -1.26078 63 2PX 0.00000 0.00000 64 2PY 0.02685 0.00673 65 2PZ -0.05415 0.08659 66 3S 1.69079 -2.46955 67 3PX 0.00000 0.00000 68 3PY -0.13233 -0.11789 69 3PZ 0.11560 -0.33087 70 4XX -0.76388 0.85332 71 4YY -0.90758 1.07618 72 4ZZ -0.82854 0.97851 73 4XY 0.00000 0.00000 74 4XZ 0.00000 0.00000 75 4YZ 0.07328 0.01298 76 6 C 1S 0.26506 -0.18493 77 2S -1.44188 0.95678 78 2PX 0.00000 0.00000 79 2PY 0.00399 -0.01160 80 2PZ -0.07177 0.06141 81 3S -2.07875 1.75226 82 3PX 0.00000 0.00000 83 3PY -0.03909 0.16745 84 3PZ 0.15635 -0.19204 85 4XX 0.95747 -0.63859 86 4YY 1.15198 -0.81281 87 4ZZ 1.04599 -0.73823 88 4XY 0.00000 0.00000 89 4XZ 0.00000 0.00000 90 4YZ -0.02303 0.03893 91 7 C 1S -0.12153 0.07488 92 2S 0.71968 -0.41803 93 2PX 0.00000 0.00000 94 2PY -0.03993 0.02553 95 2PZ -0.03808 0.02325 96 3S 1.04821 -0.73701 97 3PX 0.00000 0.00000 98 3PY 0.13667 -0.14562 99 3PZ 0.11412 -0.05917 100 4XX -0.42949 0.24801 101 4YY -0.56767 0.34758 102 4ZZ -0.50871 0.32070 103 4XY 0.00000 0.00000 104 4XZ 0.00000 0.00000 105 4YZ -0.08439 0.05159 106 8 H 1S 0.00985 -0.00943 107 2S -0.16018 0.09374 108 9 H 1S -0.00434 0.01398 109 2S -0.10372 0.06549 110 10 H 1S -0.00434 0.01398 111 2S -0.10372 0.06549 112 11 H 1S -0.00777 -0.01635 113 2S 0.28768 -0.18036 114 12 H 1S -0.00777 -0.01635 115 2S 0.28768 -0.18036 116 13 H 1S 0.00735 0.01968 117 2S -0.24699 0.23716 118 14 H 1S 0.00735 0.01968 119 2S -0.24699 0.23716 120 15 H 1S 0.00000 -0.02289 121 2S 0.00000 -0.25087 122 16 H 1S 0.00000 -0.02289 123 2S 0.00000 -0.25087 124 17 H 1S -0.00735 0.01968 125 2S 0.24699 0.23716 126 18 H 1S -0.00735 0.01968 127 2S 0.24699 0.23716 128 19 H 1S 0.00777 -0.01635 129 2S -0.28768 -0.18036 130 20 H 1S 0.00777 -0.01635 131 2S -0.28768 -0.18036 132 21 H 1S -0.00985 -0.00943 133 2S 0.16018 0.09374 134 22 H 1S 0.00434 0.01398 135 2S 0.10372 0.06549 136 23 H 1S 0.00434 0.01398 137 2S 0.10372 0.06549 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05068 2 2S -0.05329 0.30020 3 2PX 0.00000 0.00000 0.40021 4 2PY -0.00071 -0.00034 0.00000 0.39090 5 2PZ 0.00067 0.00069 0.00000 0.00865 0.39403 6 3S -0.17927 0.27988 0.00000 -0.02655 0.00724 7 3PX 0.00000 0.00000 0.18762 0.00000 0.00000 8 3PY 0.00070 0.00158 0.00000 0.18390 0.00435 9 3PZ -0.00021 0.00053 0.00000 -0.00232 0.18367 10 4XX -0.01862 0.00013 0.00000 -0.00005 -0.01918 11 4YY -0.01709 -0.00311 0.00000 0.00386 0.01817 12 4ZZ -0.01779 -0.00158 0.00000 0.00207 -0.00301 13 4XY 0.00000 0.00000 0.00250 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02426 0.00000 0.00000 15 4YZ -0.00130 0.00290 0.00000 0.01918 0.00474 16 2 C 1S 0.01079 -0.01985 0.00000 0.05398 -0.03447 17 2S -0.01995 0.03290 0.00000 -0.11266 0.07356 18 2PX 0.00000 0.00000 0.00710 0.00000 0.00000 19 2PY -0.05391 0.10715 0.00000 -0.21279 0.14911 20 2PZ 0.03922 -0.07897 0.00000 0.15308 -0.09215 21 3S 0.00401 0.00445 0.00000 -0.09145 0.05217 22 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 23 3PY -0.01271 0.03402 0.00000 -0.08909 0.07523 24 3PZ 0.01028 -0.02616 0.00000 0.05809 -0.04401 25 4XX 0.00229 -0.00497 0.00000 0.00492 -0.00540 26 4YY -0.00432 0.00744 0.00000 0.00290 0.00947 27 4ZZ -0.00029 -0.00040 0.00000 -0.00060 -0.00805 28 4XY 0.00000 0.00000 0.00860 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00796 0.00000 0.00000 30 4YZ 0.00481 -0.00894 0.00000 0.01017 0.00002 31 3 C 1S -0.00316 0.00574 0.00000 -0.01279 -0.00370 32 2S 0.00592 -0.01207 0.00000 0.02869 0.00354 33 2PX 0.00000 0.00000 -0.02004 0.00000 0.00000 34 2PY 0.01203 -0.02735 0.00000 0.04793 -0.00441 35 2PZ -0.00280 0.00532 0.00000 0.00892 -0.00531 36 3S 0.00794 -0.01557 0.00000 0.05181 0.05335 37 3PX 0.00000 0.00000 -0.02203 0.00000 0.00000 38 3PY 0.00631 -0.00994 0.00000 0.02265 -0.00112 39 3PZ -0.00427 0.00542 0.00000 0.00566 0.01053 40 4XX 0.00043 -0.00105 0.00000 0.00223 -0.00065 41 4YY -0.00193 0.00358 0.00000 -0.00969 0.00293 42 4ZZ 0.00060 -0.00148 0.00000 0.00406 -0.00267 43 4XY 0.00000 0.00000 0.00070 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00020 0.00000 0.00000 45 4YZ 0.00106 -0.00215 0.00000 0.00395 -0.00058 46 4 C 1S 0.00245 -0.00581 0.00000 0.01036 -0.00382 47 2S -0.00568 0.01119 0.00000 -0.02148 0.00881 48 2PX 0.00000 0.00000 0.00529 0.00000 0.00000 49 2PY -0.01076 0.02242 0.00000 -0.03897 0.01425 50 2PZ 0.00397 -0.00977 0.00000 0.01416 0.00209 51 3S -0.00883 0.02377 0.00000 -0.05731 0.00959 52 3PX 0.00000 0.00000 0.00234 0.00000 0.00000 53 3PY -0.00388 0.01166 0.00000 -0.01486 -0.00610 54 3PZ 0.00287 -0.00727 0.00000 0.01935 0.00172 55 4XX -0.00009 -0.00013 0.00000 -0.00047 0.00053 56 4YY 0.00051 -0.00101 0.00000 0.00304 -0.00146 57 4ZZ -0.00009 -0.00003 0.00000 -0.00088 0.00023 58 4XY 0.00000 0.00000 -0.00067 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00068 0.00000 0.00000 60 4YZ 0.00034 -0.00094 0.00000 0.00169 -0.00097 61 5 C 1S -0.00071 0.00153 0.00000 -0.00385 0.00188 62 2S 0.00157 -0.00340 0.00000 0.00704 -0.00340 63 2PX 0.00000 0.00000 0.00039 0.00000 0.00000 64 2PY 0.00385 -0.00756 0.00000 0.01680 -0.00950 65 2PZ 0.00215 -0.00404 0.00000 0.00973 -0.00547 66 3S 0.00364 -0.00794 0.00000 0.03154 -0.01492 67 3PX 0.00000 0.00000 0.00387 0.00000 0.00000 68 3PY 0.00259 -0.00468 0.00000 0.01282 -0.00547 69 3PZ 0.00211 -0.00394 0.00000 0.01448 -0.00688 70 4XX 0.00001 -0.00008 0.00000 0.00001 0.00021 71 4YY -0.00031 0.00070 0.00000 -0.00132 0.00029 72 4ZZ 0.00019 -0.00039 0.00000 0.00073 -0.00006 73 4XY 0.00000 0.00000 0.00015 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00016 0.00000 0.00000 75 4YZ 0.00021 -0.00036 0.00000 0.00086 -0.00021 76 6 C 1S 0.00044 -0.00104 0.00000 0.00206 -0.00047 77 2S -0.00093 0.00194 0.00000 -0.00347 0.00091 78 2PX 0.00000 0.00000 -0.00068 0.00000 0.00000 79 2PY -0.00204 0.00371 0.00000 -0.00786 0.00304 80 2PZ 0.00048 -0.00140 0.00000 0.00329 -0.00084 81 3S -0.00275 0.00631 0.00000 -0.01765 0.00516 82 3PX 0.00000 0.00000 -0.00170 0.00000 0.00000 83 3PY -0.00065 0.00208 0.00000 -0.00558 0.00078 84 3PZ 0.00108 -0.00218 0.00000 0.00661 -0.00320 85 4XX -0.00005 0.00006 0.00000 -0.00011 0.00004 86 4YY 0.00018 -0.00038 0.00000 0.00076 -0.00024 87 4ZZ -0.00010 0.00015 0.00000 -0.00038 0.00025 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 90 4YZ 0.00011 -0.00026 0.00000 0.00055 -0.00022 91 7 C 1S -0.00031 0.00052 0.00000 -0.00128 0.00057 92 2S 0.00052 -0.00108 0.00000 0.00212 -0.00086 93 2PX 0.00000 0.00000 0.00014 0.00000 0.00000 94 2PY 0.00128 -0.00212 0.00000 0.00455 -0.00222 95 2PZ 0.00057 -0.00086 0.00000 0.00222 -0.00062 96 3S 0.00242 -0.00408 0.00000 0.01078 -0.00527 97 3PX 0.00000 0.00000 0.00014 0.00000 0.00000 98 3PY 0.00119 -0.00197 0.00000 0.00547 -0.00237 99 3PZ 0.00080 -0.00131 0.00000 0.00311 -0.00145 100 4XX -0.00001 -0.00003 0.00000 0.00003 0.00000 101 4YY -0.00009 0.00020 0.00000 -0.00043 0.00013 102 4ZZ 0.00002 -0.00007 0.00000 0.00012 -0.00002 103 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 105 4YZ 0.00007 -0.00011 0.00000 0.00030 -0.00018 106 8 H 1S -0.00050 0.00088 0.00000 -0.00192 0.00100 107 2S -0.00107 0.00206 0.00000 -0.00473 0.00215 108 9 H 1S 0.00006 -0.00024 -0.00010 0.00040 -0.00021 109 2S -0.00009 0.00002 -0.00027 -0.00018 0.00009 110 10 H 1S 0.00006 -0.00024 0.00010 0.00040 -0.00021 111 2S -0.00009 0.00002 0.00027 -0.00018 0.00009 112 11 H 1S -0.00034 0.00052 -0.00031 -0.00105 0.00044 113 2S -0.00021 0.00021 0.00077 -0.00076 0.00114 114 12 H 1S -0.00034 0.00052 0.00031 -0.00105 0.00044 115 2S -0.00021 0.00021 -0.00077 -0.00076 0.00114 116 13 H 1S 0.00006 -0.00045 0.00028 0.00070 0.00044 117 2S 0.00037 -0.00079 0.00360 0.00094 0.00179 118 14 H 1S 0.00006 -0.00045 -0.00028 0.00070 0.00044 119 2S 0.00037 -0.00079 -0.00360 0.00094 0.00179 120 15 H 1S -0.00058 0.00045 0.00389 -0.00435 0.00409 121 2S 0.00145 -0.00370 0.00317 0.00277 -0.00177 122 16 H 1S -0.00058 0.00045 -0.00389 -0.00435 0.00409 123 2S 0.00145 -0.00370 -0.00317 0.00277 -0.00177 124 17 H 1S 0.00450 -0.00900 0.00728 0.01476 -0.00078 125 2S 0.00250 -0.00643 -0.00587 0.01040 -0.01414 126 18 H 1S 0.00450 -0.00900 -0.00728 0.01476 -0.00078 127 2S 0.00250 -0.00643 0.00587 0.01040 -0.01414 128 19 H 1S 0.00854 -0.02019 -0.01685 0.01717 -0.02312 129 2S 0.01068 -0.02222 -0.03741 0.03565 -0.04624 130 20 H 1S 0.00854 -0.02019 0.01685 0.01717 -0.02312 131 2S 0.01068 -0.02222 0.03741 0.03565 -0.04624 132 21 H 1S -0.05294 0.10216 0.00000 0.21329 0.15684 133 2S -0.00809 0.02560 0.00000 0.19045 0.13837 134 22 H 1S -0.05280 0.10119 0.21519 0.00476 -0.15267 135 2S -0.00758 0.02478 0.19047 0.00405 -0.13439 136 23 H 1S -0.05280 0.10119 -0.21519 0.00476 -0.15267 137 2S -0.00758 0.02478 -0.19047 0.00405 -0.13439 6 7 8 9 10 6 3S 0.27985 7 3PX 0.00000 0.08869 8 3PY -0.01328 0.00000 0.08813 9 3PZ 0.00689 0.00000 -0.00182 0.08677 10 4XX 0.00116 0.00000 -0.00017 -0.00888 0.00112 11 4YY -0.00235 0.00000 0.00230 0.00823 -0.00080 12 4ZZ -0.00075 0.00000 0.00085 -0.00155 0.00035 13 4XY 0.00000 0.00117 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01127 0.00000 0.00000 0.00000 15 4YZ 0.00207 0.00000 0.00887 0.00214 -0.00022 16 2 C 1S 0.00359 0.00000 0.01275 -0.00838 0.00208 17 2S 0.00921 0.00000 -0.03593 0.02435 -0.00474 18 2PX 0.00000 0.00496 0.00000 0.00000 0.00000 19 2PY 0.12588 0.00000 -0.11117 0.07477 -0.00545 20 2PZ -0.09885 0.00000 0.06937 -0.05169 0.00587 21 3S -0.02067 0.00000 -0.02480 0.01348 -0.00389 22 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 23 3PY 0.04164 0.00000 -0.04683 0.03730 -0.00294 24 3PZ -0.03494 0.00000 0.02556 -0.02409 0.00284 25 4XX -0.00613 0.00000 0.00228 -0.00305 0.00032 26 4YY 0.00903 0.00000 0.00119 0.00517 -0.00044 27 4ZZ -0.00124 0.00000 -0.00045 -0.00395 0.00041 28 4XY 0.00000 0.00437 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00324 0.00000 0.00000 0.00000 30 4YZ -0.01007 0.00000 0.00515 -0.00031 -0.00010 31 3 C 1S 0.01052 0.00000 -0.00828 -0.00318 0.00035 32 2S -0.01908 0.00000 0.01772 0.00401 -0.00089 33 2PX 0.00000 -0.02612 0.00000 0.00000 0.00000 34 2PY -0.05770 0.00000 0.03488 -0.01175 -0.00238 35 2PZ 0.02915 0.00000 0.01482 0.00268 -0.00028 36 3S -0.01931 0.00000 0.02683 0.02805 -0.00313 37 3PX 0.00000 -0.01764 0.00000 0.00000 0.00000 38 3PY -0.02152 0.00000 0.01500 -0.00399 -0.00107 39 3PZ 0.01733 0.00000 0.00701 0.00762 -0.00069 40 4XX -0.00214 0.00000 0.00047 -0.00049 0.00006 41 4YY 0.00451 0.00000 -0.00385 0.00141 -0.00017 42 4ZZ -0.00200 0.00000 0.00163 -0.00141 0.00015 43 4XY 0.00000 0.00033 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00124 0.00000 0.00000 0.00000 45 4YZ -0.00438 0.00000 0.00275 -0.00104 -0.00008 46 4 C 1S -0.00903 0.00000 0.00473 -0.00324 -0.00007 47 2S 0.02201 0.00000 -0.01228 0.00636 -0.00005 48 2PX 0.00000 0.00392 0.00000 0.00000 0.00000 49 2PY 0.06181 0.00000 -0.02514 0.02116 0.00046 50 2PZ -0.00835 0.00000 -0.00142 0.00160 -0.00065 51 3S 0.03845 0.00000 -0.02935 0.00819 -0.00013 52 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 53 3PY 0.02925 0.00000 -0.00986 0.00348 0.00082 54 3PZ -0.00793 0.00000 0.00522 0.00075 -0.00030 55 4XX 0.00003 0.00000 -0.00069 0.00029 -0.00003 56 4YY -0.00147 0.00000 0.00220 -0.00076 0.00003 57 4ZZ -0.00034 0.00000 -0.00072 0.00006 0.00001 58 4XY 0.00000 -0.00072 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00073 0.00000 0.00000 0.00000 60 4YZ -0.00213 0.00000 0.00123 -0.00102 -0.00001 61 5 C 1S 0.00408 0.00000 -0.00323 0.00229 0.00000 62 2S -0.00792 0.00000 0.00606 -0.00355 -0.00009 63 2PX 0.00000 0.00324 0.00000 0.00000 0.00000 64 2PY -0.03099 0.00000 0.01662 -0.01412 -0.00009 65 2PZ -0.01488 0.00000 0.00776 -0.00673 0.00017 66 3S -0.01467 0.00000 0.01987 -0.00987 0.00030 67 3PX 0.00000 0.00381 0.00000 0.00000 0.00000 68 3PY -0.01659 0.00000 0.01006 -0.00734 0.00005 69 3PZ -0.00979 0.00000 0.00908 -0.00536 0.00025 70 4XX 0.00025 0.00000 -0.00012 0.00022 -0.00002 71 4YY 0.00098 0.00000 -0.00058 0.00025 0.00003 72 4ZZ -0.00048 0.00000 0.00017 -0.00008 -0.00002 73 4XY 0.00000 0.00010 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 75 4YZ -0.00129 0.00000 0.00067 -0.00048 -0.00002 76 6 C 1S -0.00241 0.00000 0.00111 -0.00098 -0.00007 77 2S 0.00480 0.00000 -0.00232 0.00164 0.00011 78 2PX 0.00000 -0.00150 0.00000 0.00000 0.00000 79 2PY 0.01674 0.00000 -0.00806 0.00577 0.00017 80 2PZ -0.00325 0.00000 0.00167 -0.00261 -0.00012 81 3S 0.01249 0.00000 -0.00981 0.00484 0.00017 82 3PX 0.00000 -0.00134 0.00000 0.00000 0.00000 83 3PY 0.00735 0.00000 -0.00497 0.00226 0.00012 84 3PZ -0.00413 0.00000 0.00355 -0.00283 -0.00002 85 4XX 0.00019 0.00000 -0.00010 0.00000 0.00000 86 4YY -0.00112 0.00000 0.00058 -0.00035 -0.00001 87 4ZZ 0.00055 0.00000 -0.00031 0.00025 -0.00001 88 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00014 0.00000 0.00000 0.00000 90 4YZ -0.00100 0.00000 0.00047 -0.00036 0.00000 91 7 C 1S 0.00242 0.00000 -0.00119 0.00080 -0.00001 92 2S -0.00408 0.00000 0.00197 -0.00131 -0.00003 93 2PX 0.00000 0.00014 0.00000 0.00000 0.00000 94 2PY -0.01078 0.00000 0.00547 -0.00311 -0.00003 95 2PZ -0.00527 0.00000 0.00237 -0.00145 0.00000 96 3S -0.01195 0.00000 0.00716 -0.00496 0.00004 97 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 98 3PY -0.00716 0.00000 0.00428 -0.00247 0.00000 99 3PZ -0.00496 0.00000 0.00247 -0.00174 -0.00001 100 4XX 0.00004 0.00000 0.00000 -0.00001 0.00000 101 4YY 0.00059 0.00000 -0.00033 0.00024 0.00001 102 4ZZ -0.00020 0.00000 0.00009 -0.00009 -0.00001 103 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 105 4YZ -0.00054 0.00000 0.00031 -0.00021 0.00000 106 8 H 1S 0.00381 0.00000 -0.00217 0.00127 0.00002 107 2S 0.00732 0.00000 -0.00422 0.00269 0.00004 108 9 H 1S 0.00013 -0.00019 0.00007 -0.00012 -0.00002 109 2S 0.00099 -0.00053 -0.00038 0.00016 -0.00003 110 10 H 1S 0.00013 0.00019 0.00007 -0.00012 -0.00002 111 2S 0.00099 0.00053 -0.00038 0.00016 -0.00003 112 11 H 1S 0.00161 -0.00094 -0.00096 0.00007 -0.00001 113 2S 0.00107 -0.00050 -0.00100 0.00035 -0.00009 114 12 H 1S 0.00161 0.00094 -0.00096 0.00007 -0.00001 115 2S 0.00107 0.00050 -0.00100 0.00035 -0.00009 116 13 H 1S 0.00174 -0.00133 -0.00015 0.00096 -0.00011 117 2S 0.00145 0.00094 -0.00110 0.00171 -0.00013 118 14 H 1S 0.00174 0.00133 -0.00015 0.00096 -0.00011 119 2S 0.00145 -0.00094 -0.00110 0.00171 -0.00013 120 15 H 1S 0.00433 0.00340 -0.00639 0.00288 -0.00024 121 2S -0.00378 0.00400 -0.00244 -0.00079 0.00001 122 16 H 1S 0.00433 -0.00340 -0.00639 0.00288 -0.00024 123 2S -0.00378 -0.00400 -0.00244 -0.00079 0.00001 124 17 H 1S -0.02114 0.01263 0.00389 -0.00170 0.00003 125 2S -0.01619 0.00604 0.00105 -0.00851 0.00086 126 18 H 1S -0.02114 -0.01263 0.00389 -0.00170 0.00003 127 2S -0.01619 -0.00604 0.00105 -0.00851 0.00086 128 19 H 1S -0.03735 -0.00604 0.01277 -0.01789 0.00126 129 2S -0.03310 -0.01448 0.01671 -0.02574 0.00261 130 20 H 1S -0.03735 0.00604 0.01277 -0.01789 0.00126 131 2S -0.03310 0.01448 0.01671 -0.02574 0.00261 132 21 H 1S 0.08560 0.00000 0.10163 0.06980 -0.00722 133 2S 0.01157 0.00000 0.09112 0.06099 -0.00683 134 22 H 1S 0.09330 0.10062 0.00242 -0.07132 0.00789 135 2S 0.01912 0.08831 0.00149 -0.06327 0.00672 136 23 H 1S 0.09330 -0.10062 0.00242 -0.07132 0.00789 137 2S 0.01912 -0.08831 0.00149 -0.06327 0.00672 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00012 0.00037 13 4XY 0.00000 0.00000 0.00019 14 4XZ 0.00000 0.00000 -0.00034 0.00169 15 4YZ 0.00043 -0.00007 0.00000 0.00000 0.00117 16 2 C 1S -0.00385 -0.00055 0.00000 0.00000 0.00463 17 2S 0.00665 -0.00011 0.00000 0.00000 -0.00859 18 2PX 0.00000 0.00000 -0.00826 0.00881 0.00000 19 2PY -0.00275 0.00135 0.00000 0.00000 -0.00903 20 2PZ -0.00880 0.00857 0.00000 0.00000 -0.00015 21 3S 0.00623 -0.00028 0.00000 0.00000 -0.00773 22 3PX 0.00000 0.00000 -0.00367 0.00402 0.00000 23 3PY -0.00067 0.00057 0.00000 0.00000 -0.00376 24 3PZ -0.00435 0.00396 0.00000 0.00000 -0.00057 25 4XX -0.00045 0.00041 0.00000 0.00000 -0.00016 26 4YY 0.00055 -0.00036 0.00000 0.00000 0.00063 27 4ZZ -0.00045 0.00016 0.00000 0.00000 -0.00016 28 4XY 0.00000 0.00000 0.00007 -0.00049 0.00000 29 4XZ 0.00000 0.00000 -0.00056 0.00111 0.00000 30 4YZ 0.00045 -0.00008 0.00000 0.00000 0.00048 31 3 C 1S -0.00202 0.00064 0.00000 0.00000 -0.00103 32 2S 0.00366 -0.00140 0.00000 0.00000 0.00241 33 2PX 0.00000 0.00000 -0.00107 -0.00005 0.00000 34 2PY 0.01006 -0.00460 0.00000 0.00000 0.00406 35 2PZ 0.00343 -0.00277 0.00000 0.00000 0.00055 36 3S 0.00561 -0.00172 0.00000 0.00000 0.00440 37 3PX 0.00000 0.00000 -0.00068 0.00094 0.00000 38 3PY 0.00435 -0.00226 0.00000 0.00000 0.00226 39 3PZ 0.00203 -0.00144 0.00000 0.00000 0.00070 40 4XX -0.00018 0.00015 0.00000 0.00000 0.00009 41 4YY 0.00019 -0.00021 0.00000 0.00000 -0.00042 42 4ZZ -0.00019 0.00019 0.00000 0.00000 0.00005 43 4XY 0.00000 0.00000 -0.00018 0.00015 0.00000 44 4XZ 0.00000 0.00000 -0.00011 0.00027 0.00000 45 4YZ 0.00040 -0.00006 0.00000 0.00000 0.00010 46 4 C 1S 0.00054 -0.00016 0.00000 0.00000 0.00038 47 2S -0.00114 0.00005 0.00000 0.00000 -0.00095 48 2PX 0.00000 0.00000 0.00076 -0.00070 0.00000 49 2PY -0.00323 0.00091 0.00000 0.00000 -0.00196 50 2PZ 0.00166 -0.00034 0.00000 0.00000 0.00122 51 3S -0.00136 -0.00073 0.00000 0.00000 -0.00197 52 3PX 0.00000 0.00000 0.00064 -0.00069 0.00000 53 3PY -0.00210 0.00054 0.00000 0.00000 -0.00096 54 3PZ 0.00076 0.00009 0.00000 0.00000 0.00106 55 4XX 0.00002 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00019 -0.00009 0.00000 0.00000 0.00013 57 4ZZ -0.00010 0.00008 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 -0.00003 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00005 -0.00001 0.00000 60 4YZ 0.00016 -0.00007 0.00000 0.00000 0.00007 61 5 C 1S -0.00035 0.00023 0.00000 0.00000 -0.00019 62 2S 0.00078 -0.00040 0.00000 0.00000 0.00033 63 2PX 0.00000 0.00000 -0.00013 0.00020 0.00000 64 2PY 0.00152 -0.00083 0.00000 0.00000 0.00083 65 2PZ 0.00048 -0.00012 0.00000 0.00000 0.00022 66 3S 0.00131 -0.00056 0.00000 0.00000 0.00130 67 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 68 3PY 0.00051 -0.00012 0.00000 0.00000 0.00042 69 3PZ 0.00035 -0.00007 0.00000 0.00000 0.00050 70 4XX 0.00003 -0.00001 0.00000 0.00000 0.00002 71 4YY -0.00015 0.00006 0.00000 0.00000 -0.00009 72 4ZZ 0.00006 -0.00002 0.00000 0.00000 0.00005 73 4XY 0.00000 0.00000 0.00002 -0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00003 -0.00003 0.00000 75 4YZ 0.00010 -0.00005 0.00000 0.00000 0.00006 76 6 C 1S 0.00021 -0.00011 0.00000 0.00000 0.00013 77 2S -0.00042 0.00018 0.00000 0.00000 -0.00024 78 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 79 2PY -0.00086 0.00041 0.00000 0.00000 -0.00061 80 2PZ 0.00036 -0.00032 0.00000 0.00000 0.00023 81 3S -0.00132 0.00059 0.00000 0.00000 -0.00110 82 3PX 0.00000 0.00000 -0.00011 0.00016 0.00000 83 3PY -0.00054 0.00026 0.00000 0.00000 -0.00038 84 3PZ 0.00044 -0.00028 0.00000 0.00000 0.00040 85 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 86 4YY 0.00007 -0.00002 0.00000 0.00000 0.00004 87 4ZZ -0.00002 0.00001 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00004 -0.00002 0.00000 0.00000 0.00003 91 7 C 1S -0.00009 0.00002 0.00000 0.00000 -0.00007 92 2S 0.00020 -0.00007 0.00000 0.00000 0.00011 93 2PX 0.00000 0.00000 0.00001 -0.00002 0.00000 94 2PY 0.00043 -0.00012 0.00000 0.00000 0.00030 95 2PZ 0.00013 -0.00002 0.00000 0.00000 0.00018 96 3S 0.00059 -0.00020 0.00000 0.00000 0.00054 97 3PX 0.00000 0.00000 0.00003 -0.00005 0.00000 98 3PY 0.00033 -0.00009 0.00000 0.00000 0.00031 99 3PZ 0.00024 -0.00009 0.00000 0.00000 0.00021 100 4XX 0.00001 -0.00001 0.00000 0.00000 0.00000 101 4YY -0.00004 0.00002 0.00000 0.00000 -0.00002 102 4ZZ 0.00002 -0.00001 0.00000 0.00000 0.00001 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 0.00002 -0.00001 0.00000 0.00000 0.00002 106 8 H 1S -0.00020 0.00008 0.00000 0.00000 -0.00012 107 2S -0.00043 0.00019 0.00000 0.00000 -0.00027 108 9 H 1S 0.00006 -0.00004 -0.00001 0.00001 0.00000 109 2S 0.00005 -0.00005 0.00001 -0.00002 0.00000 110 10 H 1S 0.00006 -0.00004 0.00001 -0.00001 0.00000 111 2S 0.00005 -0.00005 -0.00001 0.00002 0.00000 112 11 H 1S -0.00007 -0.00003 0.00001 -0.00002 -0.00004 113 2S 0.00006 -0.00008 0.00010 -0.00016 0.00003 114 12 H 1S -0.00007 -0.00003 -0.00001 0.00002 -0.00004 115 2S 0.00006 -0.00008 -0.00010 0.00016 0.00003 116 13 H 1S 0.00020 -0.00012 0.00012 -0.00015 0.00015 117 2S 0.00003 0.00005 0.00018 -0.00028 0.00014 118 14 H 1S 0.00020 -0.00012 -0.00012 0.00015 0.00015 119 2S 0.00003 0.00005 -0.00018 0.00028 0.00014 120 15 H 1S 0.00001 0.00003 0.00039 -0.00028 0.00000 121 2S -0.00013 0.00032 0.00015 0.00017 0.00008 122 16 H 1S 0.00001 0.00003 -0.00039 0.00028 0.00000 123 2S -0.00013 0.00032 -0.00015 -0.00017 0.00008 124 17 H 1S -0.00031 0.00086 0.00012 0.00075 0.00080 125 2S -0.00174 0.00142 -0.00052 0.00213 -0.00001 126 18 H 1S -0.00031 0.00086 -0.00012 -0.00075 0.00080 127 2S -0.00174 0.00142 0.00052 -0.00213 -0.00001 128 19 H 1S -0.00174 0.00343 -0.00453 0.00609 -0.00333 129 2S -0.00352 0.00314 -0.00427 0.00708 -0.00131 130 20 H 1S -0.00174 0.00343 0.00453 -0.00609 -0.00333 131 2S -0.00352 0.00314 0.00427 -0.00708 -0.00131 132 21 H 1S 0.00897 -0.00078 0.00000 0.00000 0.01347 133 2S 0.00905 -0.00100 0.00000 0.00000 0.01162 134 22 H 1S -0.00805 0.00126 0.00182 -0.01360 -0.00064 135 2S -0.00696 0.00157 0.00218 -0.01275 -0.00149 136 23 H 1S -0.00805 0.00126 -0.00182 0.01360 -0.00064 137 2S -0.00696 0.00157 -0.00218 0.01275 -0.00149 16 17 18 19 20 16 2 C 1S 2.05078 17 2S -0.05383 0.30589 18 2PX 0.00000 0.00000 0.40442 19 2PY 0.00177 0.00039 0.00000 0.38208 20 2PZ -0.00271 -0.00155 0.00000 0.00088 0.38892 21 3S -0.18165 0.27532 0.00000 -0.03500 0.00399 22 3PX 0.00000 0.00000 0.17747 0.00000 0.00000 23 3PY 0.00207 -0.00092 0.00000 0.16470 0.00299 24 3PZ -0.00012 0.00199 0.00000 0.01300 0.17285 25 4XX -0.01815 0.00023 0.00000 0.00051 0.01844 26 4YY -0.01474 -0.00695 0.00000 -0.00053 -0.01628 27 4ZZ -0.01669 -0.00303 0.00000 0.00057 0.00511 28 4XY 0.00000 0.00000 0.00005 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02567 0.00000 0.00000 30 4YZ -0.00005 -0.00015 0.00000 -0.01503 0.00009 31 3 C 1S 0.01077 -0.01972 0.00000 0.05317 0.03711 32 2S -0.01998 0.03162 0.00000 -0.11005 -0.07646 33 2PX 0.00000 0.00000 0.00835 0.00000 0.00000 34 2PY -0.05354 0.10714 0.00000 -0.21270 -0.15537 35 2PZ -0.03751 0.07589 0.00000 -0.15430 -0.09156 36 3S 0.00491 0.00861 0.00000 -0.09115 -0.08168 37 3PX 0.00000 0.00000 0.01000 0.00000 0.00000 38 3PY -0.01110 0.03170 0.00000 -0.09085 -0.07876 39 3PZ -0.00943 0.02689 0.00000 -0.06156 -0.04945 40 4XX 0.00220 -0.00500 0.00000 0.00512 0.00554 41 4YY -0.00426 0.00769 0.00000 0.00205 -0.00882 42 4ZZ -0.00022 -0.00074 0.00000 -0.00019 0.00842 43 4XY 0.00000 0.00000 0.00868 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00820 0.00000 0.00000 45 4YZ -0.00473 0.00865 0.00000 -0.00990 -0.00006 46 4 C 1S -0.00319 0.00589 0.00000 -0.01217 0.00286 47 2S 0.00598 -0.01116 0.00000 0.02763 -0.00316 48 2PX 0.00000 0.00000 -0.02160 0.00000 0.00000 49 2PY 0.01241 -0.02706 0.00000 0.04731 0.00711 50 2PZ 0.00286 -0.00381 0.00000 -0.00733 -0.00842 51 3S 0.00848 -0.01788 0.00000 0.04949 -0.04208 52 3PX 0.00000 0.00000 -0.02514 0.00000 0.00000 53 3PY 0.00683 -0.01392 0.00000 0.01674 0.01046 54 3PZ 0.00427 -0.00483 0.00000 -0.00726 0.00791 55 4XX 0.00041 -0.00082 0.00000 0.00229 0.00046 56 4YY -0.00188 0.00331 0.00000 -0.00946 -0.00305 57 4ZZ 0.00059 -0.00131 0.00000 0.00425 0.00259 58 4XY 0.00000 0.00000 0.00073 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00030 0.00000 0.00000 60 4YZ -0.00102 0.00220 0.00000 -0.00380 -0.00081 61 5 C 1S 0.00241 -0.00556 0.00000 0.01053 0.00393 62 2S -0.00565 0.01095 0.00000 -0.02103 -0.00940 63 2PX 0.00000 0.00000 0.00549 0.00000 0.00000 64 2PY -0.01080 0.02126 0.00000 -0.03949 -0.01467 65 2PZ -0.00397 0.00931 0.00000 -0.01419 0.00191 66 3S -0.00838 0.02091 0.00000 -0.06266 -0.00757 67 3PX 0.00000 0.00000 0.00262 0.00000 0.00000 68 3PY -0.00368 0.01068 0.00000 -0.01688 0.00503 69 3PZ -0.00285 0.00605 0.00000 -0.02135 0.00281 70 4XX -0.00008 -0.00008 0.00000 -0.00035 -0.00065 71 4YY 0.00049 -0.00099 0.00000 0.00293 0.00162 72 4ZZ -0.00011 -0.00002 0.00000 -0.00081 -0.00033 73 4XY 0.00000 0.00000 -0.00070 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00074 0.00000 0.00000 75 4YZ -0.00034 0.00089 0.00000 -0.00183 -0.00104 76 6 C 1S -0.00071 0.00154 0.00000 -0.00390 -0.00212 77 2S 0.00154 -0.00335 0.00000 0.00693 0.00398 78 2PX 0.00000 0.00000 0.00050 0.00000 0.00000 79 2PY 0.00390 -0.00693 0.00000 0.01704 0.00998 80 2PZ -0.00212 0.00398 0.00000 -0.00998 -0.00592 81 3S 0.00387 -0.00754 0.00000 0.03340 0.01469 82 3PX 0.00000 0.00000 0.00388 0.00000 0.00000 83 3PY 0.00262 -0.00488 0.00000 0.01296 0.00644 84 3PZ -0.00220 0.00350 0.00000 -0.01519 -0.00642 85 4XX 0.00000 -0.00006 0.00000 -0.00003 -0.00018 86 4YY -0.00031 0.00068 0.00000 -0.00128 -0.00041 87 4ZZ 0.00019 -0.00034 0.00000 0.00070 0.00006 88 4XY 0.00000 0.00000 0.00015 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00017 0.00000 0.00000 90 4YZ -0.00021 0.00035 0.00000 -0.00085 -0.00024 91 7 C 1S 0.00044 -0.00093 0.00000 0.00204 0.00048 92 2S -0.00104 0.00194 0.00000 -0.00371 -0.00140 93 2PX 0.00000 0.00000 -0.00068 0.00000 0.00000 94 2PY -0.00206 0.00347 0.00000 -0.00786 -0.00329 95 2PZ -0.00047 0.00091 0.00000 -0.00304 -0.00084 96 3S -0.00241 0.00480 0.00000 -0.01674 -0.00325 97 3PX 0.00000 0.00000 -0.00150 0.00000 0.00000 98 3PY -0.00111 0.00232 0.00000 -0.00806 -0.00167 99 3PZ -0.00098 0.00164 0.00000 -0.00577 -0.00261 100 4XX -0.00007 0.00011 0.00000 -0.00017 -0.00012 101 4YY 0.00021 -0.00042 0.00000 0.00086 0.00036 102 4ZZ -0.00011 0.00018 0.00000 -0.00041 -0.00032 103 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00013 0.00024 0.00000 -0.00061 -0.00023 106 8 H 1S 0.00107 -0.00182 0.00000 0.00407 0.00197 107 2S 0.00226 -0.00394 0.00000 0.00995 0.00441 108 9 H 1S -0.00035 0.00065 0.00031 -0.00115 -0.00058 109 2S -0.00026 0.00045 -0.00065 -0.00099 -0.00135 110 10 H 1S -0.00035 0.00065 -0.00031 -0.00115 -0.00058 111 2S -0.00026 0.00045 0.00065 -0.00099 -0.00135 112 11 H 1S 0.00007 -0.00038 -0.00027 0.00060 -0.00040 113 2S 0.00036 -0.00057 -0.00375 0.00066 -0.00197 114 12 H 1S 0.00007 -0.00038 0.00027 0.00060 -0.00040 115 2S 0.00036 -0.00057 0.00375 0.00066 -0.00197 116 13 H 1S -0.00056 0.00050 -0.00410 -0.00422 -0.00434 117 2S 0.00141 -0.00346 -0.00391 0.00301 0.00115 118 14 H 1S -0.00056 0.00050 0.00410 -0.00422 -0.00434 119 2S 0.00141 -0.00346 0.00391 0.00301 0.00115 120 15 H 1S 0.00452 -0.00800 -0.00809 0.01511 0.00014 121 2S 0.00234 -0.00570 0.00586 0.01184 0.01291 122 16 H 1S 0.00452 -0.00800 0.00809 0.01511 0.00014 123 2S 0.00234 -0.00570 -0.00586 0.01184 0.01291 124 17 H 1S 0.00806 -0.01993 0.01739 0.01883 0.02192 125 2S 0.01072 -0.02290 0.04431 0.03657 0.05031 126 18 H 1S 0.00806 -0.01993 -0.01739 0.01883 0.02192 127 2S 0.01072 -0.02290 -0.04431 0.03657 0.05031 128 19 H 1S -0.05238 0.10022 0.21758 0.00041 0.15385 129 2S -0.00639 0.02139 0.20141 0.00303 0.13745 130 20 H 1S -0.05238 0.10022 -0.21758 0.00041 0.15385 131 2S -0.00639 0.02139 -0.20141 0.00303 0.13745 132 21 H 1S 0.00809 -0.01924 0.00000 -0.03367 -0.00049 133 2S 0.00926 -0.02010 0.00000 -0.06670 0.00094 134 22 H 1S 0.00716 -0.01921 -0.01998 -0.01840 0.02304 135 2S 0.00894 -0.02065 -0.04643 -0.03080 0.05200 136 23 H 1S 0.00716 -0.01921 0.01998 -0.01840 0.02304 137 2S 0.00894 -0.02065 0.04643 -0.03080 0.05200 21 22 23 24 25 21 3S 0.27110 22 3PX 0.00000 0.07877 23 3PY -0.01704 0.00000 0.07318 24 3PZ -0.00053 0.00000 0.00697 0.07877 25 4XX 0.00189 0.00000 0.00030 0.00818 0.00107 26 4YY -0.00638 0.00000 -0.00015 -0.00738 -0.00080 27 4ZZ -0.00181 0.00000 0.00020 0.00262 0.00046 28 4XY 0.00000 -0.00018 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01109 0.00000 0.00000 0.00000 30 4YZ 0.00097 0.00000 -0.00577 -0.00041 -0.00001 31 3 C 1S 0.00278 0.00000 0.01081 0.01040 0.00226 32 2S 0.01087 0.00000 -0.03236 -0.02787 -0.00509 33 2PX 0.00000 0.01187 0.00000 0.00000 0.00000 34 2PY 0.11903 0.00000 -0.09645 -0.07393 -0.00567 35 2PZ 0.09407 0.00000 -0.07592 -0.05446 -0.00575 36 3S -0.01362 0.00000 -0.02172 -0.03045 -0.00569 37 3PX 0.00000 0.00772 0.00000 0.00000 0.00000 38 3PY 0.03602 0.00000 -0.04115 -0.03700 -0.00309 39 3PZ 0.03496 0.00000 -0.03012 -0.02814 -0.00308 40 4XX -0.00600 0.00000 0.00274 0.00317 0.00031 41 4YY 0.00888 0.00000 0.00024 -0.00466 -0.00038 42 4ZZ -0.00155 0.00000 -0.00012 0.00407 0.00042 43 4XY 0.00000 0.00414 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00269 0.00000 0.00000 0.00000 45 4YZ 0.00975 0.00000 -0.00434 -0.00038 0.00008 46 4 C 1S 0.00947 0.00000 -0.00633 0.00361 0.00037 47 2S -0.01922 0.00000 0.01373 -0.00384 -0.00078 48 2PX 0.00000 -0.02598 0.00000 0.00000 0.00000 49 2PY -0.05776 0.00000 0.02043 0.01021 -0.00218 50 2PZ -0.03796 0.00000 -0.01063 0.00580 0.00034 51 3S -0.02440 0.00000 0.02119 -0.02117 -0.00239 52 3PX 0.00000 -0.01818 0.00000 0.00000 0.00000 53 3PY -0.02478 0.00000 0.00559 0.00698 -0.00057 54 3PZ -0.02048 0.00000 -0.00584 0.00788 0.00061 55 4XX -0.00237 0.00000 0.00059 0.00063 0.00006 56 4YY 0.00462 0.00000 -0.00360 -0.00171 -0.00019 57 4ZZ -0.00186 0.00000 0.00176 0.00145 0.00015 58 4XY 0.00000 0.00047 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00139 0.00000 0.00000 0.00000 60 4YZ 0.00436 0.00000 -0.00220 -0.00106 0.00007 61 5 C 1S -0.00913 0.00000 0.00366 0.00322 -0.00006 62 2S 0.02226 0.00000 -0.01052 -0.00664 -0.00010 63 2PX 0.00000 0.00277 0.00000 0.00000 0.00000 64 2PY 0.06558 0.00000 -0.01821 -0.02204 0.00031 65 2PZ 0.00923 0.00000 0.00476 0.00192 0.00062 66 3S 0.03817 0.00000 -0.02966 -0.00850 -0.00009 67 3PX 0.00000 0.00076 0.00000 0.00000 0.00000 68 3PY 0.03113 0.00000 -0.00745 -0.00456 0.00068 69 3PZ 0.00847 0.00000 -0.00442 0.00081 0.00031 70 4XX -0.00005 0.00000 -0.00068 -0.00032 -0.00004 71 4YY -0.00116 0.00000 0.00190 0.00070 0.00004 72 4ZZ -0.00053 0.00000 -0.00055 -0.00001 0.00000 73 4XY 0.00000 -0.00070 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00067 0.00000 0.00000 0.00000 75 4YZ 0.00211 0.00000 -0.00095 -0.00101 0.00000 76 6 C 1S 0.00387 0.00000 -0.00262 -0.00220 0.00000 77 2S -0.00754 0.00000 0.00488 0.00350 -0.00006 78 2PX 0.00000 0.00388 0.00000 0.00000 0.00000 79 2PY -0.03340 0.00000 0.01296 0.01519 0.00003 80 2PZ 0.01469 0.00000 -0.00644 -0.00642 -0.00018 81 3S -0.01490 0.00000 0.01820 0.00982 0.00026 82 3PX 0.00000 0.00403 0.00000 0.00000 0.00000 83 3PY -0.01820 0.00000 0.00851 0.00835 0.00015 84 3PZ 0.00982 0.00000 -0.00835 -0.00512 -0.00021 85 4XX 0.00026 0.00000 -0.00015 -0.00021 -0.00002 86 4YY 0.00106 0.00000 -0.00034 -0.00028 0.00002 87 4ZZ -0.00053 0.00000 0.00005 0.00008 -0.00001 88 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00012 0.00000 0.00000 0.00000 90 4YZ 0.00141 0.00000 -0.00044 -0.00052 0.00002 91 7 C 1S -0.00275 0.00000 0.00065 0.00108 -0.00005 92 2S 0.00631 0.00000 -0.00208 -0.00218 0.00006 93 2PX 0.00000 -0.00170 0.00000 0.00000 0.00000 94 2PY 0.01765 0.00000 -0.00558 -0.00661 0.00011 95 2PZ 0.00516 0.00000 -0.00078 -0.00320 0.00004 96 3S 0.01249 0.00000 -0.00735 -0.00413 0.00019 97 3PX 0.00000 -0.00134 0.00000 0.00000 0.00000 98 3PY 0.00981 0.00000 -0.00497 -0.00355 0.00010 99 3PZ 0.00484 0.00000 -0.00226 -0.00283 0.00000 100 4XX 0.00017 0.00000 -0.00012 -0.00002 0.00000 101 4YY -0.00132 0.00000 0.00054 0.00044 0.00000 102 4ZZ 0.00059 0.00000 -0.00026 -0.00028 -0.00001 103 4XY 0.00000 0.00011 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00016 0.00000 0.00000 0.00000 105 4YZ 0.00110 0.00000 -0.00038 -0.00040 0.00000 106 8 H 1S -0.00840 0.00000 0.00322 0.00277 -0.00002 107 2S -0.01372 0.00000 0.00573 0.00500 0.00000 108 9 H 1S 0.00116 0.00110 -0.00098 0.00006 0.00000 109 2S 0.00072 0.00079 -0.00119 -0.00030 -0.00006 110 10 H 1S 0.00116 -0.00110 -0.00098 0.00006 0.00000 111 2S 0.00072 -0.00079 -0.00119 -0.00030 -0.00006 112 11 H 1S 0.00166 0.00173 -0.00028 -0.00082 -0.00010 113 2S 0.00115 -0.00051 -0.00114 -0.00154 -0.00011 114 12 H 1S 0.00166 -0.00173 -0.00028 -0.00082 -0.00010 115 2S 0.00115 0.00051 -0.00114 -0.00154 -0.00011 116 13 H 1S 0.00372 -0.00282 -0.00676 -0.00298 -0.00025 117 2S -0.00451 -0.00389 -0.00268 0.00069 -0.00001 118 14 H 1S 0.00372 0.00282 -0.00676 -0.00298 -0.00025 119 2S -0.00451 0.00389 -0.00268 0.00069 -0.00001 120 15 H 1S -0.02442 -0.01295 0.00415 0.00326 0.00012 121 2S -0.01873 -0.00675 0.00270 0.00951 0.00088 122 16 H 1S -0.02442 0.01295 0.00415 0.00326 0.00012 123 2S -0.01873 0.00675 0.00270 0.00951 0.00088 124 17 H 1S -0.03535 0.00226 0.01687 0.01758 0.00107 125 2S -0.03286 0.01327 0.01940 0.02834 0.00275 126 18 H 1S -0.03535 -0.00226 0.01687 0.01758 0.00107 127 2S -0.03286 -0.01327 0.01940 0.02834 0.00275 128 19 H 1S 0.09452 0.09499 0.00065 0.06976 0.00783 129 2S 0.01938 0.08687 0.00179 0.06277 0.00677 130 20 H 1S 0.09452 -0.09499 0.00065 0.06976 0.00783 131 2S 0.01938 -0.08687 0.00179 0.06277 0.00677 132 21 H 1S -0.02510 0.00000 -0.01331 -0.00404 -0.00207 133 2S -0.01795 0.00000 -0.02505 -0.00527 -0.00140 134 22 H 1S -0.02113 -0.01039 -0.01628 0.01464 0.00103 135 2S -0.01759 -0.02144 -0.01756 0.02568 0.00272 136 23 H 1S -0.02113 0.01039 -0.01628 0.01464 0.00103 137 2S -0.01759 0.02144 -0.01756 0.02568 0.00272 26 27 28 29 30 26 4YY 0.00160 27 4ZZ -0.00033 0.00053 28 4XY 0.00000 0.00000 0.00035 29 4XZ 0.00000 0.00000 0.00001 0.00202 30 4YZ 0.00002 -0.00002 0.00000 0.00000 0.00091 31 3 C 1S -0.00436 -0.00019 0.00000 0.00000 -0.00477 32 2S 0.00774 -0.00080 0.00000 0.00000 0.00880 33 2PX 0.00000 0.00000 -0.00866 -0.00826 0.00000 34 2PY -0.00140 0.00010 0.00000 0.00000 0.01008 35 2PZ 0.00912 -0.00854 0.00000 0.00000 0.00011 36 3S 0.00932 -0.00195 0.00000 0.00000 0.00876 37 3PX 0.00000 0.00000 -0.00408 -0.00288 0.00000 38 3PY 0.00016 0.00000 0.00000 0.00000 0.00434 39 3PZ 0.00481 -0.00417 0.00000 0.00000 -0.00010 40 4XX -0.00039 0.00042 0.00000 0.00000 0.00010 41 4YY 0.00027 -0.00038 0.00000 0.00000 -0.00043 42 4ZZ -0.00041 0.00022 0.00000 0.00000 0.00004 43 4XY 0.00000 0.00000 0.00003 0.00051 0.00000 44 4XZ 0.00000 0.00000 0.00052 0.00115 0.00000 45 4YZ -0.00040 0.00003 0.00000 0.00000 0.00048 46 4 C 1S -0.00184 0.00058 0.00000 0.00000 0.00098 47 2S 0.00328 -0.00128 0.00000 0.00000 -0.00223 48 2PX 0.00000 0.00000 -0.00073 -0.00028 0.00000 49 2PY 0.00936 -0.00417 0.00000 0.00000 -0.00396 50 2PZ -0.00290 0.00255 0.00000 0.00000 0.00081 51 3S 0.00422 -0.00155 0.00000 0.00000 -0.00376 52 3PX 0.00000 0.00000 -0.00045 -0.00128 0.00000 53 3PY 0.00363 -0.00176 0.00000 0.00000 -0.00214 54 3PZ -0.00150 0.00132 0.00000 0.00000 0.00084 55 4XX -0.00018 0.00015 0.00000 0.00000 -0.00007 56 4YY 0.00026 -0.00022 0.00000 0.00000 0.00037 57 4ZZ -0.00022 0.00019 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 -0.00020 -0.00014 0.00000 59 4XZ 0.00000 0.00000 0.00013 0.00025 0.00000 60 4YZ -0.00036 0.00005 0.00000 0.00000 0.00008 61 5 C 1S 0.00047 -0.00011 0.00000 0.00000 -0.00035 62 2S -0.00098 -0.00003 0.00000 0.00000 0.00091 63 2PX 0.00000 0.00000 0.00070 0.00074 0.00000 64 2PY -0.00295 0.00074 0.00000 0.00000 0.00184 65 2PZ -0.00157 0.00031 0.00000 0.00000 0.00104 66 3S -0.00097 -0.00063 0.00000 0.00000 0.00196 67 3PX 0.00000 0.00000 0.00069 0.00064 0.00000 68 3PY -0.00190 0.00049 0.00000 0.00000 0.00090 69 3PZ -0.00061 -0.00004 0.00000 0.00000 0.00096 70 4XX 0.00003 0.00001 0.00000 0.00000 0.00001 71 4YY 0.00015 -0.00007 0.00000 0.00000 -0.00014 72 4ZZ -0.00008 0.00007 0.00000 0.00000 0.00006 73 4XY 0.00000 0.00000 -0.00003 -0.00003 0.00000 74 4XZ 0.00000 0.00000 -0.00003 -0.00002 0.00000 75 4YZ -0.00014 0.00006 0.00000 0.00000 0.00008 76 6 C 1S -0.00031 0.00019 0.00000 0.00000 0.00021 77 2S 0.00068 -0.00034 0.00000 0.00000 -0.00035 78 2PX 0.00000 0.00000 -0.00015 -0.00017 0.00000 79 2PY 0.00128 -0.00070 0.00000 0.00000 -0.00085 80 2PZ -0.00041 0.00006 0.00000 0.00000 0.00024 81 3S 0.00106 -0.00053 0.00000 0.00000 -0.00141 82 3PX 0.00000 0.00000 -0.00007 0.00012 0.00000 83 3PY 0.00034 -0.00005 0.00000 0.00000 -0.00044 84 3PZ -0.00028 0.00008 0.00000 0.00000 0.00052 85 4XX 0.00002 -0.00001 0.00000 0.00000 -0.00002 86 4YY -0.00013 0.00005 0.00000 0.00000 0.00009 87 4ZZ 0.00005 -0.00001 0.00000 0.00000 -0.00004 88 4XY 0.00000 0.00000 0.00002 0.00002 0.00000 89 4XZ 0.00000 0.00000 -0.00002 -0.00003 0.00000 90 4YZ -0.00009 0.00004 0.00000 0.00000 0.00005 91 7 C 1S 0.00018 -0.00010 0.00000 0.00000 -0.00011 92 2S -0.00038 0.00015 0.00000 0.00000 0.00026 93 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 94 2PY -0.00076 0.00038 0.00000 0.00000 0.00055 95 2PZ -0.00024 0.00025 0.00000 0.00000 0.00022 96 3S -0.00112 0.00055 0.00000 0.00000 0.00100 97 3PX 0.00000 0.00000 -0.00007 -0.00014 0.00000 98 3PY -0.00058 0.00031 0.00000 0.00000 0.00047 99 3PZ -0.00035 0.00025 0.00000 0.00000 0.00036 100 4XX -0.00001 -0.00001 0.00000 0.00000 0.00000 101 4YY 0.00007 -0.00002 0.00000 0.00000 -0.00004 102 4ZZ -0.00002 0.00001 0.00000 0.00000 0.00002 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 105 4YZ -0.00004 0.00001 0.00000 0.00000 0.00003 106 8 H 1S 0.00031 -0.00009 0.00000 0.00000 -0.00022 107 2S 0.00060 -0.00020 0.00000 0.00000 -0.00052 108 9 H 1S -0.00009 -0.00002 -0.00002 -0.00001 0.00005 109 2S 0.00001 -0.00006 -0.00010 -0.00014 0.00000 110 10 H 1S -0.00009 -0.00002 0.00002 0.00001 0.00005 111 2S 0.00001 -0.00006 0.00010 0.00014 0.00000 112 11 H 1S 0.00017 -0.00012 -0.00012 -0.00014 -0.00013 113 2S 0.00001 0.00003 -0.00014 -0.00032 -0.00008 114 12 H 1S 0.00017 -0.00012 0.00012 0.00014 -0.00013 115 2S 0.00001 0.00003 0.00014 0.00032 -0.00008 116 13 H 1S 0.00008 0.00000 -0.00033 -0.00032 0.00006 117 2S -0.00004 0.00029 -0.00002 0.00002 -0.00003 118 14 H 1S 0.00008 0.00000 0.00033 0.00032 0.00006 119 2S -0.00004 0.00029 0.00002 -0.00002 -0.00003 120 15 H 1S -0.00033 0.00084 0.00006 0.00057 -0.00064 121 2S -0.00166 0.00145 0.00059 0.00205 -0.00006 122 16 H 1S -0.00033 0.00084 -0.00006 -0.00057 -0.00064 123 2S -0.00166 0.00145 -0.00059 -0.00205 -0.00006 124 17 H 1S -0.00136 0.00327 0.00456 0.00602 0.00313 125 2S -0.00369 0.00344 0.00392 0.00779 0.00081 126 18 H 1S -0.00136 0.00327 -0.00456 -0.00602 0.00313 127 2S -0.00369 0.00344 -0.00392 -0.00779 0.00081 128 19 H 1S -0.00909 0.00180 0.00005 0.01479 -0.00001 129 2S -0.00724 0.00255 0.00017 0.01490 -0.00004 130 20 H 1S -0.00909 0.00180 -0.00005 -0.01479 -0.00001 131 2S -0.00724 0.00255 -0.00017 -0.01490 -0.00004 132 21 H 1S 0.00848 -0.00376 0.00000 0.00000 0.00297 133 2S 0.00606 -0.00321 0.00000 0.00000 0.00531 134 22 H 1S -0.00149 0.00313 0.00454 -0.00590 -0.00315 135 2S -0.00374 0.00318 0.00373 -0.00740 -0.00102 136 23 H 1S -0.00149 0.00313 -0.00454 0.00590 -0.00315 137 2S -0.00374 0.00318 -0.00373 0.00740 -0.00102 31 32 33 34 35 31 3 C 1S 2.05126 32 2S -0.05416 0.30616 33 2PX 0.00000 0.00000 0.40263 34 2PY -0.00002 0.00100 0.00000 0.38632 35 2PZ 0.00200 0.00312 0.00000 0.00020 0.38744 36 3S -0.18576 0.28124 0.00000 -0.00740 -0.00297 37 3PX 0.00000 0.00000 0.17629 0.00000 0.00000 38 3PY 0.00039 0.00073 0.00000 0.16733 -0.00254 39 3PZ -0.00061 -0.00049 0.00000 -0.00332 0.17193 40 4XX -0.01811 0.00014 0.00000 0.00015 -0.01823 41 4YY -0.01483 -0.00683 0.00000 -0.00026 0.01600 42 4ZZ -0.01658 -0.00325 0.00000 0.00001 -0.00544 43 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.02568 0.00000 0.00000 45 4YZ 0.00005 0.00002 0.00000 0.01487 -0.00008 46 4 C 1S 0.01079 -0.02008 0.00000 0.05324 -0.03716 47 2S -0.02003 0.03200 0.00000 -0.10880 0.07622 48 2PX 0.00000 0.00000 0.00826 0.00000 0.00000 49 2PY -0.05330 0.10816 0.00000 -0.21311 0.15516 50 2PZ 0.03714 -0.07610 0.00000 0.15535 -0.09082 51 3S 0.00481 0.00913 0.00000 -0.10054 0.08270 52 3PX 0.00000 0.00000 0.00996 0.00000 0.00000 53 3PY -0.01100 0.03242 0.00000 -0.09418 0.07798 54 3PZ 0.00913 -0.02666 0.00000 0.06596 -0.04948 55 4XX 0.00220 -0.00504 0.00000 0.00531 -0.00555 56 4YY -0.00427 0.00769 0.00000 0.00182 0.00889 57 4ZZ -0.00019 -0.00081 0.00000 -0.00026 -0.00844 58 4XY 0.00000 0.00000 0.00867 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00819 0.00000 0.00000 60 4YZ 0.00474 -0.00871 0.00000 0.00996 -0.00012 61 5 C 1S -0.00315 0.00588 0.00000 -0.01227 -0.00281 62 2S 0.00588 -0.01113 0.00000 0.02730 0.00341 63 2PX 0.00000 0.00000 -0.02149 0.00000 0.00000 64 2PY 0.01227 -0.02730 0.00000 0.04725 -0.00712 65 2PZ -0.00281 0.00341 0.00000 0.00712 -0.00858 66 3S 0.00862 -0.01775 0.00000 0.05323 0.04010 67 3PX 0.00000 0.00000 -0.02519 0.00000 0.00000 68 3PY 0.00648 -0.01362 0.00000 0.01885 -0.01071 69 3PZ -0.00417 0.00471 0.00000 0.00819 0.00730 70 4XX 0.00039 -0.00081 0.00000 0.00227 -0.00039 71 4YY -0.00184 0.00330 0.00000 -0.00942 0.00297 72 4ZZ 0.00057 -0.00131 0.00000 0.00424 -0.00254 73 4XY 0.00000 0.00000 0.00073 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00029 0.00000 0.00000 75 4YZ 0.00098 -0.00218 0.00000 0.00392 -0.00079 76 6 C 1S 0.00241 -0.00565 0.00000 0.01080 -0.00397 77 2S -0.00556 0.01095 0.00000 -0.02126 0.00931 78 2PX 0.00000 0.00000 0.00549 0.00000 0.00000 79 2PY -0.01053 0.02103 0.00000 -0.03949 0.01419 80 2PZ 0.00393 -0.00940 0.00000 0.01467 0.00191 81 3S -0.00913 0.02226 0.00000 -0.06558 0.00923 82 3PX 0.00000 0.00000 0.00277 0.00000 0.00000 83 3PY -0.00366 0.01052 0.00000 -0.01821 -0.00476 84 3PZ 0.00322 -0.00664 0.00000 0.02204 0.00192 85 4XX -0.00006 -0.00010 0.00000 -0.00031 0.00062 86 4YY 0.00047 -0.00098 0.00000 0.00295 -0.00157 87 4ZZ -0.00011 -0.00003 0.00000 -0.00074 0.00031 88 4XY 0.00000 0.00000 -0.00070 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00074 0.00000 0.00000 90 4YZ 0.00035 -0.00091 0.00000 0.00184 -0.00104 91 7 C 1S -0.00071 0.00157 0.00000 -0.00385 0.00215 92 2S 0.00153 -0.00340 0.00000 0.00756 -0.00404 93 2PX 0.00000 0.00000 0.00039 0.00000 0.00000 94 2PY 0.00385 -0.00704 0.00000 0.01680 -0.00973 95 2PZ 0.00188 -0.00340 0.00000 0.00950 -0.00547 96 3S 0.00408 -0.00792 0.00000 0.03099 -0.01488 97 3PX 0.00000 0.00000 0.00324 0.00000 0.00000 98 3PY 0.00323 -0.00606 0.00000 0.01662 -0.00776 99 3PZ 0.00229 -0.00355 0.00000 0.01412 -0.00673 100 4XX 0.00000 -0.00009 0.00000 0.00009 0.00017 101 4YY -0.00035 0.00078 0.00000 -0.00152 0.00048 102 4ZZ 0.00023 -0.00040 0.00000 0.00083 -0.00012 103 4XY 0.00000 0.00000 0.00013 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00020 0.00000 0.00000 105 4YZ 0.00019 -0.00033 0.00000 0.00083 -0.00022 106 8 H 1S -0.00160 0.00292 0.00000 -0.00648 0.00240 107 2S -0.00276 0.00546 0.00000 -0.01589 0.00462 108 9 H 1S 0.00012 -0.00057 0.00037 0.00080 0.00032 109 2S 0.00050 -0.00091 0.00362 0.00122 0.00161 110 10 H 1S 0.00012 -0.00057 -0.00037 0.00080 0.00032 111 2S 0.00050 -0.00091 -0.00362 0.00122 0.00161 112 11 H 1S -0.00055 0.00047 0.00409 -0.00411 0.00429 113 2S 0.00145 -0.00358 0.00386 0.00362 -0.00124 114 12 H 1S -0.00055 0.00047 -0.00409 -0.00411 0.00429 115 2S 0.00145 -0.00358 -0.00386 0.00362 -0.00124 116 13 H 1S 0.00445 -0.00785 0.00803 0.01520 0.00001 117 2S 0.00228 -0.00560 -0.00589 0.01219 -0.01274 118 14 H 1S 0.00445 -0.00785 -0.00803 0.01520 0.00001 119 2S 0.00228 -0.00560 0.00589 0.01219 -0.01274 120 15 H 1S 0.00799 -0.02004 -0.01741 0.01927 -0.02180 121 2S 0.01077 -0.02327 -0.04393 0.03602 -0.05018 122 16 H 1S 0.00799 -0.02004 0.01741 0.01927 -0.02180 123 2S 0.01077 -0.02327 0.04393 0.03602 -0.05018 124 17 H 1S -0.05224 0.09964 -0.21703 0.00019 -0.15337 125 2S -0.00534 0.01945 -0.20155 -0.00047 -0.13858 126 18 H 1S -0.05224 0.09964 0.21703 0.00019 -0.15337 127 2S -0.00534 0.01945 0.20155 -0.00047 -0.13858 128 19 H 1S 0.00802 -0.02018 -0.01753 -0.01956 -0.02200 129 2S 0.01073 -0.02332 -0.04543 -0.03643 -0.05086 130 20 H 1S 0.00802 -0.02018 0.01753 -0.01956 -0.02200 131 2S 0.01073 -0.02332 0.04543 -0.03643 -0.05086 132 21 H 1S -0.00946 0.01892 0.00000 0.03442 0.01141 133 2S -0.01147 0.02399 0.00000 0.06174 0.00644 134 22 H 1S 0.00467 -0.00791 -0.00718 -0.01594 -0.00077 135 2S 0.00287 -0.00612 0.00772 -0.01478 -0.01465 136 23 H 1S 0.00467 -0.00791 0.00718 -0.01594 -0.00077 137 2S 0.00287 -0.00612 -0.00772 -0.01478 -0.01465 36 37 38 39 40 36 3S 0.28734 37 3PX 0.00000 0.07853 38 3PY -0.00252 0.00000 0.07495 39 3PZ 0.00282 0.00000 -0.00252 0.07837 40 4XX 0.00185 0.00000 0.00018 -0.00807 0.00106 41 4YY -0.00623 0.00000 -0.00019 0.00723 -0.00078 42 4ZZ -0.00237 0.00000 -0.00003 -0.00281 0.00048 43 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.01084 0.00000 0.00000 0.00000 45 4YZ -0.00029 0.00000 0.00569 -0.00016 0.00001 46 4 C 1S 0.00489 0.00000 0.01070 -0.00928 0.00220 47 2S 0.00885 0.00000 -0.03230 0.02681 -0.00504 48 2PX 0.00000 0.01025 0.00000 0.00000 0.00000 49 2PY 0.10584 0.00000 -0.09599 0.06794 -0.00541 50 2PZ -0.08378 0.00000 0.07739 -0.05052 0.00558 51 3S -0.01402 0.00000 -0.02661 0.03013 -0.00566 52 3PX 0.00000 0.00667 0.00000 0.00000 0.00000 53 3PY 0.02872 0.00000 -0.04255 0.03355 -0.00289 54 3PZ -0.03021 0.00000 0.03261 -0.02663 0.00304 55 4XX -0.00570 0.00000 0.00285 -0.00306 0.00030 56 4YY 0.00891 0.00000 0.00020 0.00472 -0.00038 57 4ZZ -0.00174 0.00000 -0.00016 -0.00412 0.00042 58 4XY 0.00000 0.00414 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00276 0.00000 0.00000 0.00000 60 4YZ -0.00930 0.00000 0.00432 -0.00017 -0.00009 61 5 C 1S 0.00862 0.00000 -0.00648 -0.00417 0.00039 62 2S -0.01775 0.00000 0.01362 0.00471 -0.00081 63 2PX 0.00000 -0.02519 0.00000 0.00000 0.00000 64 2PY -0.05323 0.00000 0.01885 -0.00819 -0.00227 65 2PZ 0.04010 0.00000 0.01071 0.00730 -0.00039 66 3S -0.02398 0.00000 0.02284 0.02084 -0.00229 67 3PX 0.00000 -0.01794 0.00000 0.00000 0.00000 68 3PY -0.02284 0.00000 0.00584 -0.00635 -0.00058 69 3PZ 0.02084 0.00000 0.00635 0.00812 -0.00060 70 4XX -0.00229 0.00000 0.00058 -0.00060 0.00006 71 4YY 0.00411 0.00000 -0.00361 0.00150 -0.00018 72 4ZZ -0.00158 0.00000 0.00178 -0.00132 0.00014 73 4XY 0.00000 0.00044 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00130 0.00000 0.00000 0.00000 75 4YZ -0.00394 0.00000 0.00221 -0.00090 -0.00007 76 6 C 1S -0.00838 0.00000 0.00368 -0.00285 -0.00008 77 2S 0.02091 0.00000 -0.01068 0.00605 -0.00008 78 2PX 0.00000 0.00262 0.00000 0.00000 0.00000 79 2PY 0.06266 0.00000 -0.01688 0.02135 0.00035 80 2PZ -0.00757 0.00000 -0.00503 0.00281 -0.00065 81 3S 0.03817 0.00000 -0.03113 0.00847 -0.00005 82 3PX 0.00000 0.00076 0.00000 0.00000 0.00000 83 3PY 0.02966 0.00000 -0.00745 0.00442 0.00068 84 3PZ -0.00850 0.00000 0.00456 0.00081 -0.00032 85 4XX -0.00009 0.00000 -0.00068 0.00031 -0.00004 86 4YY -0.00097 0.00000 0.00190 -0.00061 0.00003 87 4ZZ -0.00063 0.00000 -0.00049 -0.00004 0.00001 88 4XY 0.00000 -0.00069 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00064 0.00000 0.00000 0.00000 90 4YZ -0.00196 0.00000 0.00090 -0.00096 -0.00001 91 7 C 1S 0.00364 0.00000 -0.00259 0.00211 0.00001 92 2S -0.00794 0.00000 0.00468 -0.00394 -0.00008 93 2PX 0.00000 0.00387 0.00000 0.00000 0.00000 94 2PY -0.03154 0.00000 0.01282 -0.01448 -0.00001 95 2PZ -0.01492 0.00000 0.00547 -0.00688 0.00021 96 3S -0.01467 0.00000 0.01659 -0.00979 0.00025 97 3PX 0.00000 0.00381 0.00000 0.00000 0.00000 98 3PY -0.01987 0.00000 0.01006 -0.00908 0.00012 99 3PZ -0.00987 0.00000 0.00734 -0.00536 0.00022 100 4XX 0.00030 0.00000 -0.00005 0.00025 -0.00002 101 4YY 0.00131 0.00000 -0.00051 0.00035 0.00003 102 4ZZ -0.00056 0.00000 0.00012 -0.00007 -0.00001 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00007 0.00000 0.00000 0.00000 105 4YZ -0.00130 0.00000 0.00042 -0.00050 -0.00002 106 8 H 1S 0.01142 0.00000 -0.00423 0.00442 0.00013 107 2S 0.01494 0.00000 -0.00816 0.00570 0.00020 108 9 H 1S 0.00210 -0.00166 -0.00012 0.00112 -0.00012 109 2S 0.00109 0.00057 -0.00070 0.00165 -0.00013 110 10 H 1S 0.00210 0.00166 -0.00012 0.00112 -0.00012 111 2S 0.00109 -0.00057 -0.00070 0.00165 -0.00013 112 11 H 1S 0.00376 0.00269 -0.00687 0.00305 -0.00025 113 2S -0.00427 0.00369 -0.00244 -0.00055 -0.00002 114 12 H 1S 0.00376 -0.00269 -0.00687 0.00305 -0.00025 115 2S -0.00427 -0.00369 -0.00244 -0.00055 -0.00002 116 13 H 1S -0.02423 0.01244 0.00418 -0.00333 0.00012 117 2S -0.01844 0.00615 0.00290 -0.00953 0.00087 118 14 H 1S -0.02423 -0.01244 0.00418 -0.00333 0.00012 119 2S -0.01844 -0.00615 0.00290 -0.00953 0.00087 120 15 H 1S -0.03257 -0.00303 0.01724 -0.01659 0.00103 121 2S -0.03107 -0.01347 0.01937 -0.02745 0.00270 122 16 H 1S -0.03257 0.00303 0.01724 -0.01659 0.00103 123 2S -0.03107 0.01347 0.01937 -0.02745 0.00270 124 17 H 1S 0.09555 -0.09396 0.00110 -0.06925 0.00776 125 2S 0.01597 -0.08525 0.00034 -0.06356 0.00679 126 18 H 1S 0.09555 0.09396 0.00110 -0.06925 0.00776 127 2S 0.01597 0.08525 0.00034 -0.06356 0.00679 128 19 H 1S -0.03218 -0.00344 -0.01798 -0.01612 0.00102 129 2S -0.03098 -0.01484 -0.02053 -0.02739 0.00271 130 20 H 1S -0.03218 0.00344 -0.01798 -0.01612 0.00102 131 2S -0.03098 0.01484 -0.02053 -0.02739 0.00271 132 21 H 1S 0.04885 0.00000 0.01739 0.01215 0.00027 133 2S 0.05019 0.00000 0.02895 0.00828 0.00055 134 22 H 1S -0.02791 -0.01066 -0.00689 -0.00439 0.00017 135 2S -0.02321 -0.00372 -0.00726 -0.01110 0.00099 136 23 H 1S -0.02791 0.01066 -0.00689 -0.00439 0.00017 137 2S -0.02321 0.00372 -0.00726 -0.01110 0.00099 41 42 43 44 45 41 4YY 0.00157 42 4ZZ -0.00033 0.00055 43 4XY 0.00000 0.00000 0.00036 44 4XZ 0.00000 0.00000 0.00000 0.00205 45 4YZ -0.00001 0.00000 0.00000 0.00000 0.00089 46 4 C 1S -0.00427 -0.00021 0.00000 0.00000 0.00473 47 2S 0.00769 -0.00078 0.00000 0.00000 -0.00873 48 2PX 0.00000 0.00000 -0.00867 0.00819 0.00000 49 2PY -0.00166 0.00020 0.00000 0.00000 -0.01004 50 2PZ -0.00895 0.00843 0.00000 0.00000 0.00011 51 3S 0.00901 -0.00179 0.00000 0.00000 -0.00903 52 3PX 0.00000 0.00000 -0.00414 0.00279 0.00000 53 3PY -0.00020 0.00019 0.00000 0.00000 -0.00434 54 3PZ -0.00477 0.00414 0.00000 0.00000 0.00007 55 4XX -0.00038 0.00042 0.00000 0.00000 -0.00009 56 4YY 0.00028 -0.00040 0.00000 0.00000 0.00041 57 4ZZ -0.00039 0.00022 0.00000 0.00000 -0.00004 58 4XY 0.00000 0.00000 0.00003 -0.00052 0.00000 59 4XZ 0.00000 0.00000 -0.00051 0.00114 0.00000 60 4YZ 0.00041 -0.00004 0.00000 0.00000 0.00048 61 5 C 1S -0.00184 0.00057 0.00000 0.00000 -0.00098 62 2S 0.00330 -0.00131 0.00000 0.00000 0.00218 63 2PX 0.00000 0.00000 -0.00073 0.00029 0.00000 64 2PY 0.00942 -0.00424 0.00000 0.00000 0.00392 65 2PZ 0.00297 -0.00254 0.00000 0.00000 0.00079 66 3S 0.00411 -0.00158 0.00000 0.00000 0.00394 67 3PX 0.00000 0.00000 -0.00044 0.00130 0.00000 68 3PY 0.00361 -0.00178 0.00000 0.00000 0.00221 69 3PZ 0.00150 -0.00132 0.00000 0.00000 0.00090 70 4XX -0.00018 0.00014 0.00000 0.00000 0.00007 71 4YY 0.00026 -0.00021 0.00000 0.00000 -0.00037 72 4ZZ -0.00021 0.00019 0.00000 0.00000 0.00006 73 4XY 0.00000 0.00000 -0.00020 0.00013 0.00000 74 4XZ 0.00000 0.00000 -0.00013 0.00025 0.00000 75 4YZ 0.00037 -0.00006 0.00000 0.00000 0.00008 76 6 C 1S 0.00049 -0.00011 0.00000 0.00000 0.00034 77 2S -0.00099 -0.00002 0.00000 0.00000 -0.00089 78 2PX 0.00000 0.00000 0.00070 -0.00074 0.00000 79 2PY -0.00293 0.00081 0.00000 0.00000 -0.00183 80 2PZ 0.00162 -0.00033 0.00000 0.00000 0.00104 81 3S -0.00116 -0.00053 0.00000 0.00000 -0.00211 82 3PX 0.00000 0.00000 0.00070 -0.00067 0.00000 83 3PY -0.00190 0.00055 0.00000 0.00000 -0.00095 84 3PZ 0.00070 -0.00001 0.00000 0.00000 0.00101 85 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00015 -0.00008 0.00000 0.00000 0.00014 87 4ZZ -0.00007 0.00007 0.00000 0.00000 -0.00006 88 4XY 0.00000 0.00000 -0.00003 0.00003 0.00000 89 4XZ 0.00000 0.00000 0.00003 -0.00002 0.00000 90 4YZ 0.00014 -0.00006 0.00000 0.00000 0.00008 91 7 C 1S -0.00031 0.00019 0.00000 0.00000 -0.00021 92 2S 0.00070 -0.00039 0.00000 0.00000 0.00036 93 2PX 0.00000 0.00000 -0.00015 0.00016 0.00000 94 2PY 0.00132 -0.00073 0.00000 0.00000 0.00086 95 2PZ 0.00029 -0.00006 0.00000 0.00000 0.00021 96 3S 0.00098 -0.00048 0.00000 0.00000 0.00129 97 3PX 0.00000 0.00000 -0.00010 -0.00006 0.00000 98 3PY 0.00058 -0.00017 0.00000 0.00000 0.00067 99 3PZ 0.00025 -0.00008 0.00000 0.00000 0.00048 100 4XX 0.00003 -0.00002 0.00000 0.00000 0.00002 101 4YY -0.00015 0.00006 0.00000 0.00000 -0.00010 102 4ZZ 0.00006 -0.00002 0.00000 0.00000 0.00005 103 4XY 0.00000 0.00000 0.00002 -0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00002 -0.00003 0.00000 105 4YZ 0.00009 -0.00005 0.00000 0.00000 0.00006 106 8 H 1S -0.00068 0.00035 0.00000 0.00000 -0.00049 107 2S -0.00124 0.00064 0.00000 0.00000 -0.00098 108 9 H 1S 0.00021 -0.00012 0.00013 -0.00014 0.00014 109 2S 0.00009 0.00001 0.00014 -0.00030 0.00012 110 10 H 1S 0.00021 -0.00012 -0.00013 0.00014 0.00014 111 2S 0.00009 0.00001 -0.00014 0.00030 0.00012 112 11 H 1S 0.00010 0.00000 0.00033 -0.00032 -0.00005 113 2S -0.00001 0.00029 0.00001 0.00003 0.00005 114 12 H 1S 0.00010 0.00000 -0.00033 0.00032 -0.00005 115 2S -0.00001 0.00029 -0.00001 -0.00003 0.00005 116 13 H 1S -0.00034 0.00082 -0.00006 0.00056 0.00063 117 2S -0.00164 0.00143 -0.00060 0.00202 0.00007 118 14 H 1S -0.00034 0.00082 0.00006 -0.00056 0.00063 119 2S -0.00164 0.00143 0.00060 -0.00202 0.00007 120 15 H 1S -0.00131 0.00325 -0.00456 0.00600 -0.00311 121 2S -0.00358 0.00343 -0.00390 0.00778 -0.00083 122 16 H 1S -0.00131 0.00325 0.00456 -0.00600 -0.00311 123 2S -0.00358 0.00343 0.00390 -0.00778 -0.00083 124 17 H 1S -0.00897 0.00188 -0.00001 0.01487 0.00003 125 2S -0.00720 0.00278 -0.00001 0.01519 0.00000 126 18 H 1S -0.00897 0.00188 0.00001 -0.01487 0.00003 127 2S -0.00720 0.00278 0.00001 -0.01519 0.00000 128 19 H 1S -0.00125 0.00326 0.00456 0.00600 0.00310 129 2S -0.00351 0.00341 0.00390 0.00784 0.00083 130 20 H 1S -0.00125 0.00326 -0.00456 -0.00600 0.00310 131 2S -0.00351 0.00341 -0.00390 -0.00784 0.00083 132 21 H 1S -0.00253 0.00028 0.00000 0.00000 0.00169 133 2S -0.00301 0.00040 0.00000 0.00000 0.00282 134 22 H 1S -0.00034 0.00085 -0.00013 -0.00064 -0.00065 135 2S -0.00164 0.00148 -0.00070 -0.00213 -0.00014 136 23 H 1S -0.00034 0.00085 0.00013 0.00064 -0.00065 137 2S -0.00164 0.00148 0.00070 0.00213 -0.00014 46 47 48 49 50 46 4 C 1S 2.05125 47 2S -0.05391 0.30598 48 2PX 0.00000 0.00000 0.40287 49 2PY 0.00000 0.00000 0.00000 0.38654 50 2PZ -0.00198 -0.00278 0.00000 0.00000 0.38774 51 3S -0.18673 0.28125 0.00000 0.00000 0.00053 52 3PX 0.00000 0.00000 0.17671 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.16775 0.00000 54 3PZ 0.00106 0.00026 0.00000 0.00000 0.17284 55 4XX -0.01807 0.00016 0.00000 0.00000 0.01829 56 4YY -0.01488 -0.00679 0.00000 0.00000 -0.01605 57 4ZZ -0.01658 -0.00322 0.00000 0.00000 0.00540 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.02567 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01489 0.00000 61 5 C 1S 0.01079 -0.02003 0.00000 0.05330 0.03714 62 2S -0.02008 0.03200 0.00000 -0.10816 -0.07610 63 2PX 0.00000 0.00000 0.00826 0.00000 0.00000 64 2PY -0.05324 0.10880 0.00000 -0.21311 -0.15535 65 2PZ -0.03716 0.07622 0.00000 -0.15516 -0.09082 66 3S 0.00489 0.00885 0.00000 -0.10584 -0.08378 67 3PX 0.00000 0.00000 0.01025 0.00000 0.00000 68 3PY -0.01070 0.03230 0.00000 -0.09599 -0.07739 69 3PZ -0.00928 0.02681 0.00000 -0.06794 -0.05052 70 4XX 0.00220 -0.00504 0.00000 0.00541 0.00558 71 4YY -0.00427 0.00769 0.00000 0.00166 -0.00895 72 4ZZ -0.00021 -0.00078 0.00000 -0.00020 0.00843 73 4XY 0.00000 0.00000 0.00867 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00819 0.00000 0.00000 75 4YZ -0.00473 0.00873 0.00000 -0.01004 -0.00011 76 6 C 1S -0.00319 0.00598 0.00000 -0.01241 0.00286 77 2S 0.00589 -0.01116 0.00000 0.02706 -0.00381 78 2PX 0.00000 0.00000 -0.02160 0.00000 0.00000 79 2PY 0.01217 -0.02763 0.00000 0.04731 0.00733 80 2PZ 0.00286 -0.00316 0.00000 -0.00711 -0.00842 81 3S 0.00947 -0.01922 0.00000 0.05776 -0.03796 82 3PX 0.00000 0.00000 -0.02598 0.00000 0.00000 83 3PY 0.00633 -0.01373 0.00000 0.02043 0.01063 84 3PZ 0.00361 -0.00384 0.00000 -0.01021 0.00580 85 4XX 0.00037 -0.00078 0.00000 0.00218 0.00034 86 4YY -0.00184 0.00328 0.00000 -0.00936 -0.00290 87 4ZZ 0.00058 -0.00128 0.00000 0.00417 0.00255 88 4XY 0.00000 0.00000 0.00073 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00028 0.00000 0.00000 90 4YZ -0.00098 0.00223 0.00000 -0.00396 -0.00081 91 7 C 1S 0.00245 -0.00568 0.00000 0.01076 0.00397 92 2S -0.00581 0.01119 0.00000 -0.02242 -0.00977 93 2PX 0.00000 0.00000 0.00529 0.00000 0.00000 94 2PY -0.01036 0.02148 0.00000 -0.03897 -0.01416 95 2PZ -0.00382 0.00881 0.00000 -0.01425 0.00209 96 3S -0.00903 0.02201 0.00000 -0.06181 -0.00835 97 3PX 0.00000 0.00000 0.00392 0.00000 0.00000 98 3PY -0.00473 0.01228 0.00000 -0.02514 0.00142 99 3PZ -0.00324 0.00636 0.00000 -0.02116 0.00160 100 4XX -0.00007 -0.00005 0.00000 -0.00046 -0.00065 101 4YY 0.00054 -0.00114 0.00000 0.00323 0.00166 102 4ZZ -0.00016 0.00005 0.00000 -0.00091 -0.00034 103 4XY 0.00000 0.00000 -0.00076 0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.00070 0.00000 0.00000 105 4YZ -0.00038 0.00095 0.00000 -0.00196 -0.00122 106 8 H 1S 0.00301 -0.00626 0.00000 0.01449 0.00861 107 2S 0.00583 -0.01152 0.00000 0.03411 0.01682 108 9 H 1S -0.00057 0.00061 -0.00411 -0.00421 -0.00441 109 2S 0.00128 -0.00310 -0.00363 0.00267 0.00064 110 10 H 1S -0.00057 0.00061 0.00411 -0.00421 -0.00441 111 2S 0.00128 -0.00310 0.00363 0.00267 0.00064 112 11 H 1S 0.00448 -0.00773 -0.00799 0.01509 -0.00004 113 2S 0.00227 -0.00534 0.00631 0.01179 0.01292 114 12 H 1S 0.00448 -0.00773 0.00799 0.01509 -0.00004 115 2S 0.00227 -0.00534 -0.00631 0.01179 0.01292 116 13 H 1S 0.00798 -0.02008 0.01743 0.01939 0.02188 117 2S 0.01071 -0.02316 0.04415 0.03585 0.05013 118 14 H 1S 0.00798 -0.02008 -0.01743 0.01939 0.02188 119 2S 0.01071 -0.02316 -0.04415 0.03585 0.05013 120 15 H 1S -0.05218 0.09975 0.21716 0.00000 0.15346 121 2S -0.00538 0.01970 0.20126 0.00000 0.13835 122 16 H 1S -0.05218 0.09975 -0.21716 0.00000 0.15346 123 2S -0.00538 0.01970 -0.20126 0.00000 0.13835 124 17 H 1S 0.00798 -0.02008 0.01743 -0.01939 0.02188 125 2S 0.01071 -0.02316 0.04415 -0.03585 0.05013 126 18 H 1S 0.00798 -0.02008 -0.01743 -0.01939 0.02188 127 2S 0.01071 -0.02316 -0.04415 -0.03585 0.05013 128 19 H 1S 0.00448 -0.00773 -0.00799 -0.01509 -0.00004 129 2S 0.00227 -0.00534 0.00631 -0.01179 0.01292 130 20 H 1S 0.00448 -0.00773 0.00799 -0.01509 -0.00004 131 2S 0.00227 -0.00534 -0.00631 -0.01179 0.01292 132 21 H 1S 0.00301 -0.00626 0.00000 -0.01449 0.00861 133 2S 0.00583 -0.01152 0.00000 -0.03411 0.01682 134 22 H 1S -0.00057 0.00061 0.00411 0.00421 -0.00441 135 2S 0.00128 -0.00310 0.00363 -0.00267 0.00064 136 23 H 1S -0.00057 0.00061 -0.00411 0.00421 -0.00441 137 2S 0.00128 -0.00310 -0.00363 -0.00267 0.00064 51 52 53 54 55 51 3S 0.28513 52 3PX 0.00000 0.07898 53 3PY 0.00000 0.00000 0.07566 54 3PZ -0.00391 0.00000 0.00000 0.07908 55 4XX 0.00177 0.00000 0.00000 0.00811 0.00107 56 4YY -0.00606 0.00000 0.00000 -0.00723 -0.00079 57 4ZZ -0.00231 0.00000 0.00000 0.00277 0.00048 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.01086 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00571 0.00000 0.00000 61 5 C 1S 0.00481 0.00000 0.01100 0.00913 0.00220 62 2S 0.00913 0.00000 -0.03242 -0.02666 -0.00504 63 2PX 0.00000 0.00996 0.00000 0.00000 0.00000 64 2PY 0.10054 0.00000 -0.09418 -0.06596 -0.00531 65 2PZ 0.08270 0.00000 -0.07798 -0.04948 -0.00555 66 3S -0.01402 0.00000 -0.02872 -0.03021 -0.00570 67 3PX 0.00000 0.00667 0.00000 0.00000 0.00000 68 3PY 0.02661 0.00000 -0.04255 -0.03261 -0.00285 69 3PZ 0.03013 0.00000 -0.03355 -0.02663 -0.00306 70 4XX -0.00566 0.00000 0.00289 0.00304 0.00030 71 4YY 0.00901 0.00000 0.00020 -0.00477 -0.00038 72 4ZZ -0.00179 0.00000 -0.00019 0.00414 0.00042 73 4XY 0.00000 0.00414 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00279 0.00000 0.00000 0.00000 75 4YZ 0.00903 0.00000 -0.00434 -0.00007 0.00009 76 6 C 1S 0.00848 0.00000 -0.00683 0.00427 0.00041 77 2S -0.01788 0.00000 0.01392 -0.00483 -0.00082 78 2PX 0.00000 -0.02514 0.00000 0.00000 0.00000 79 2PY -0.04949 0.00000 0.01674 0.00726 -0.00229 80 2PZ -0.04208 0.00000 -0.01046 0.00791 0.00046 81 3S -0.02440 0.00000 0.02478 -0.02048 -0.00237 82 3PX 0.00000 -0.01818 0.00000 0.00000 0.00000 83 3PY -0.02119 0.00000 0.00559 0.00584 -0.00059 84 3PZ -0.02117 0.00000 -0.00698 0.00788 0.00063 85 4XX -0.00239 0.00000 0.00057 0.00061 0.00006 86 4YY 0.00422 0.00000 -0.00363 -0.00150 -0.00018 87 4ZZ -0.00155 0.00000 0.00176 0.00132 0.00015 88 4XY 0.00000 0.00045 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00128 0.00000 0.00000 0.00000 90 4YZ 0.00376 0.00000 -0.00214 -0.00084 0.00007 91 7 C 1S -0.00883 0.00000 0.00388 0.00287 -0.00009 92 2S 0.02377 0.00000 -0.01166 -0.00727 -0.00013 93 2PX 0.00000 0.00234 0.00000 0.00000 0.00000 94 2PY 0.05731 0.00000 -0.01486 -0.01935 0.00047 95 2PZ 0.00959 0.00000 0.00610 0.00172 0.00053 96 3S 0.03845 0.00000 -0.02925 -0.00793 0.00003 97 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 98 3PY 0.02935 0.00000 -0.00986 -0.00522 0.00069 99 3PZ 0.00819 0.00000 -0.00348 0.00075 0.00029 100 4XX -0.00013 0.00000 -0.00082 -0.00030 -0.00003 101 4YY -0.00136 0.00000 0.00210 0.00076 0.00002 102 4ZZ -0.00073 0.00000 -0.00054 0.00009 0.00001 103 4XY 0.00000 -0.00064 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00069 0.00000 0.00000 0.00000 105 4YZ 0.00197 0.00000 -0.00096 -0.00106 0.00000 106 8 H 1S -0.01969 0.00000 0.00958 0.00972 -0.00006 107 2S -0.02548 0.00000 0.01859 0.01316 0.00020 108 9 H 1S 0.00301 -0.00280 -0.00739 -0.00271 -0.00022 109 2S -0.00495 -0.00378 -0.00315 0.00074 0.00002 110 10 H 1S 0.00301 0.00280 -0.00739 -0.00271 -0.00022 111 2S -0.00495 0.00378 -0.00315 0.00074 0.00002 112 11 H 1S -0.02500 -0.01235 0.00438 0.00353 0.00014 113 2S -0.01907 -0.00592 0.00288 0.00982 0.00092 114 12 H 1S -0.02500 0.01235 0.00438 0.00353 0.00014 115 2S -0.01907 0.00592 0.00288 0.00982 0.00092 116 13 H 1S -0.03222 0.00323 0.01733 0.01633 0.00102 117 2S -0.03084 0.01375 0.01933 0.02720 0.00270 118 14 H 1S -0.03222 -0.00323 0.01733 0.01633 0.00102 119 2S -0.03084 -0.01375 0.01933 0.02720 0.00270 120 15 H 1S 0.09464 0.09417 0.00000 0.06942 0.00778 121 2S 0.01564 0.08520 0.00000 0.06357 0.00680 122 16 H 1S 0.09464 -0.09417 0.00000 0.06942 0.00778 123 2S 0.01564 -0.08520 0.00000 0.06357 0.00680 124 17 H 1S -0.03222 0.00323 -0.01733 0.01633 0.00102 125 2S -0.03084 0.01375 -0.01933 0.02720 0.00270 126 18 H 1S -0.03222 -0.00323 -0.01733 0.01633 0.00102 127 2S -0.03084 -0.01375 -0.01933 0.02720 0.00270 128 19 H 1S -0.02500 -0.01235 -0.00438 0.00353 0.00014 129 2S -0.01907 -0.00592 -0.00288 0.00982 0.00092 130 20 H 1S -0.02500 0.01235 -0.00438 0.00353 0.00014 131 2S -0.01907 0.00592 -0.00288 0.00982 0.00092 132 21 H 1S -0.01969 0.00000 -0.00958 0.00972 -0.00006 133 2S -0.02548 0.00000 -0.01859 0.01316 0.00020 134 22 H 1S 0.00301 0.00280 0.00739 -0.00271 -0.00022 135 2S -0.00495 0.00378 0.00315 0.00074 0.00002 136 23 H 1S 0.00301 -0.00280 0.00739 -0.00271 -0.00022 137 2S -0.00495 -0.00378 0.00315 0.00074 0.00002 56 57 58 59 60 56 4YY 0.00157 57 4ZZ -0.00034 0.00055 58 4XY 0.00000 0.00000 0.00036 59 4XZ 0.00000 0.00000 0.00000 0.00204 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 61 5 C 1S -0.00427 -0.00019 0.00000 0.00000 -0.00474 62 2S 0.00769 -0.00081 0.00000 0.00000 0.00871 63 2PX 0.00000 0.00000 -0.00867 -0.00819 0.00000 64 2PY -0.00182 0.00026 0.00000 0.00000 0.00996 65 2PZ 0.00889 -0.00844 0.00000 0.00000 0.00012 66 3S 0.00891 -0.00174 0.00000 0.00000 0.00930 67 3PX 0.00000 0.00000 -0.00414 -0.00276 0.00000 68 3PY -0.00020 0.00016 0.00000 0.00000 0.00432 69 3PZ 0.00472 -0.00412 0.00000 0.00000 0.00017 70 4XX -0.00038 0.00042 0.00000 0.00000 0.00009 71 4YY 0.00028 -0.00039 0.00000 0.00000 -0.00041 72 4ZZ -0.00040 0.00022 0.00000 0.00000 0.00004 73 4XY 0.00000 0.00000 0.00003 0.00051 0.00000 74 4XZ 0.00000 0.00000 0.00052 0.00114 0.00000 75 4YZ -0.00041 0.00004 0.00000 0.00000 0.00048 76 6 C 1S -0.00188 0.00059 0.00000 0.00000 0.00102 77 2S 0.00331 -0.00131 0.00000 0.00000 -0.00220 78 2PX 0.00000 0.00000 -0.00073 -0.00030 0.00000 79 2PY 0.00946 -0.00425 0.00000 0.00000 -0.00380 80 2PZ -0.00305 0.00259 0.00000 0.00000 0.00081 81 3S 0.00462 -0.00186 0.00000 0.00000 -0.00436 82 3PX 0.00000 0.00000 -0.00047 -0.00139 0.00000 83 3PY 0.00360 -0.00176 0.00000 0.00000 -0.00220 84 3PZ -0.00171 0.00145 0.00000 0.00000 0.00106 85 4XX -0.00019 0.00015 0.00000 0.00000 -0.00007 86 4YY 0.00026 -0.00022 0.00000 0.00000 0.00036 87 4ZZ -0.00022 0.00019 0.00000 0.00000 -0.00005 88 4XY 0.00000 0.00000 -0.00020 -0.00013 0.00000 89 4XZ 0.00000 0.00000 0.00014 0.00025 0.00000 90 4YZ -0.00037 0.00006 0.00000 0.00000 0.00008 91 7 C 1S 0.00051 -0.00009 0.00000 0.00000 -0.00034 92 2S -0.00101 -0.00003 0.00000 0.00000 0.00094 93 2PX 0.00000 0.00000 0.00067 0.00068 0.00000 94 2PY -0.00304 0.00088 0.00000 0.00000 0.00169 95 2PZ -0.00146 0.00023 0.00000 0.00000 0.00097 96 3S -0.00147 -0.00034 0.00000 0.00000 0.00213 97 3PX 0.00000 0.00000 0.00072 0.00073 0.00000 98 3PY -0.00220 0.00072 0.00000 0.00000 0.00123 99 3PZ -0.00076 0.00006 0.00000 0.00000 0.00102 100 4XX 0.00003 0.00001 0.00000 0.00000 0.00001 101 4YY 0.00019 -0.00010 0.00000 0.00000 -0.00016 102 4ZZ -0.00009 0.00008 0.00000 0.00000 0.00007 103 4XY 0.00000 0.00000 -0.00003 -0.00005 0.00000 104 4XZ 0.00000 0.00000 -0.00003 -0.00001 0.00000 105 4YZ -0.00013 0.00006 0.00000 0.00000 0.00007 106 8 H 1S 0.00109 -0.00060 0.00000 0.00000 -0.00056 107 2S 0.00130 -0.00053 0.00000 0.00000 -0.00134 108 9 H 1S 0.00005 0.00003 -0.00032 -0.00030 0.00008 109 2S -0.00012 0.00035 0.00002 0.00009 0.00002 110 10 H 1S 0.00005 0.00003 0.00032 0.00030 0.00008 111 2S -0.00012 0.00035 -0.00002 -0.00009 0.00002 112 11 H 1S -0.00036 0.00084 0.00007 0.00056 -0.00063 113 2S -0.00171 0.00146 0.00064 0.00208 -0.00004 114 12 H 1S -0.00036 0.00084 -0.00007 -0.00056 -0.00063 115 2S -0.00171 0.00146 -0.00064 -0.00208 -0.00004 116 13 H 1S -0.00130 0.00325 0.00456 0.00599 0.00310 117 2S -0.00359 0.00344 0.00391 0.00779 0.00085 118 14 H 1S -0.00130 0.00325 -0.00456 -0.00599 0.00310 119 2S -0.00359 0.00344 -0.00391 -0.00779 0.00085 120 15 H 1S -0.00897 0.00188 0.00000 0.01487 0.00000 121 2S -0.00724 0.00278 0.00000 0.01516 0.00000 122 16 H 1S -0.00897 0.00188 0.00000 -0.01487 0.00000 123 2S -0.00724 0.00278 0.00000 -0.01516 0.00000 124 17 H 1S -0.00130 0.00325 -0.00456 0.00599 -0.00310 125 2S -0.00359 0.00344 -0.00391 0.00779 -0.00085 126 18 H 1S -0.00130 0.00325 0.00456 -0.00599 -0.00310 127 2S -0.00359 0.00344 0.00391 -0.00779 -0.00085 128 19 H 1S -0.00036 0.00084 -0.00007 0.00056 0.00063 129 2S -0.00171 0.00146 -0.00064 0.00208 0.00004 130 20 H 1S -0.00036 0.00084 0.00007 -0.00056 0.00063 131 2S -0.00171 0.00146 0.00064 -0.00208 0.00004 132 21 H 1S 0.00109 -0.00060 0.00000 0.00000 0.00056 133 2S 0.00130 -0.00053 0.00000 0.00000 0.00134 134 22 H 1S 0.00005 0.00003 -0.00032 0.00030 -0.00008 135 2S -0.00012 0.00035 0.00002 -0.00009 -0.00002 136 23 H 1S 0.00005 0.00003 0.00032 -0.00030 -0.00008 137 2S -0.00012 0.00035 -0.00002 0.00009 -0.00002 61 62 63 64 65 61 5 C 1S 2.05126 62 2S -0.05416 0.30616 63 2PX 0.00000 0.00000 0.40263 64 2PY 0.00002 -0.00100 0.00000 0.38632 65 2PZ 0.00200 0.00312 0.00000 -0.00020 0.38744 66 3S -0.18576 0.28124 0.00000 0.00740 -0.00297 67 3PX 0.00000 0.00000 0.17629 0.00000 0.00000 68 3PY -0.00039 -0.00073 0.00000 0.16733 0.00254 69 3PZ -0.00061 -0.00049 0.00000 0.00332 0.17193 70 4XX -0.01811 0.00014 0.00000 -0.00015 -0.01823 71 4YY -0.01483 -0.00683 0.00000 0.00026 0.01600 72 4ZZ -0.01658 -0.00325 0.00000 -0.00001 -0.00544 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.02568 0.00000 0.00000 75 4YZ -0.00005 -0.00002 0.00000 0.01487 0.00008 76 6 C 1S 0.01077 -0.01998 0.00000 0.05354 -0.03751 77 2S -0.01972 0.03162 0.00000 -0.10714 0.07589 78 2PX 0.00000 0.00000 0.00835 0.00000 0.00000 79 2PY -0.05317 0.11005 0.00000 -0.21270 0.15430 80 2PZ 0.03711 -0.07646 0.00000 0.15537 -0.09156 81 3S 0.00278 0.01087 0.00000 -0.11903 0.09407 82 3PX 0.00000 0.00000 0.01187 0.00000 0.00000 83 3PY -0.01081 0.03236 0.00000 -0.09645 0.07592 84 3PZ 0.01040 -0.02787 0.00000 0.07393 -0.05446 85 4XX 0.00226 -0.00509 0.00000 0.00567 -0.00575 86 4YY -0.00436 0.00774 0.00000 0.00140 0.00912 87 4ZZ -0.00019 -0.00080 0.00000 -0.00010 -0.00854 88 4XY 0.00000 0.00000 0.00866 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00826 0.00000 0.00000 90 4YZ 0.00477 -0.00880 0.00000 0.01008 -0.00011 91 7 C 1S -0.00316 0.00592 0.00000 -0.01203 -0.00280 92 2S 0.00574 -0.01207 0.00000 0.02735 0.00532 93 2PX 0.00000 0.00000 -0.02004 0.00000 0.00000 94 2PY 0.01279 -0.02869 0.00000 0.04793 -0.00892 95 2PZ -0.00370 0.00354 0.00000 0.00441 -0.00531 96 3S 0.01052 -0.01908 0.00000 0.05770 0.02915 97 3PX 0.00000 0.00000 -0.02612 0.00000 0.00000 98 3PY 0.00828 -0.01772 0.00000 0.03488 -0.01482 99 3PZ -0.00318 0.00401 0.00000 0.01175 0.00268 100 4XX 0.00035 -0.00089 0.00000 0.00238 -0.00028 101 4YY -0.00202 0.00366 0.00000 -0.01006 0.00343 102 4ZZ 0.00064 -0.00140 0.00000 0.00460 -0.00277 103 4XY 0.00000 0.00000 0.00107 0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 105 4YZ 0.00103 -0.00241 0.00000 0.00406 -0.00055 106 8 H 1S -0.00946 0.01892 0.00000 -0.03442 0.01141 107 2S -0.01147 0.02399 0.00000 -0.06174 0.00644 108 9 H 1S 0.00467 -0.00791 0.00718 0.01594 -0.00077 109 2S 0.00287 -0.00612 -0.00772 0.01478 -0.01465 110 10 H 1S 0.00467 -0.00791 -0.00718 0.01594 -0.00077 111 2S 0.00287 -0.00612 0.00772 0.01478 -0.01465 112 11 H 1S 0.00802 -0.02018 -0.01753 0.01956 -0.02200 113 2S 0.01073 -0.02332 -0.04543 0.03643 -0.05086 114 12 H 1S 0.00802 -0.02018 0.01753 0.01956 -0.02200 115 2S 0.01073 -0.02332 0.04543 0.03643 -0.05086 116 13 H 1S -0.05224 0.09964 -0.21703 -0.00019 -0.15337 117 2S -0.00534 0.01945 -0.20155 0.00047 -0.13858 118 14 H 1S -0.05224 0.09964 0.21703 -0.00019 -0.15337 119 2S -0.00534 0.01945 0.20155 0.00047 -0.13858 120 15 H 1S 0.00799 -0.02004 -0.01741 -0.01927 -0.02180 121 2S 0.01077 -0.02327 -0.04393 -0.03602 -0.05018 122 16 H 1S 0.00799 -0.02004 0.01741 -0.01927 -0.02180 123 2S 0.01077 -0.02327 0.04393 -0.03602 -0.05018 124 17 H 1S 0.00445 -0.00785 0.00803 -0.01520 0.00001 125 2S 0.00228 -0.00560 -0.00589 -0.01219 -0.01274 126 18 H 1S 0.00445 -0.00785 -0.00803 -0.01520 0.00001 127 2S 0.00228 -0.00560 0.00589 -0.01219 -0.01274 128 19 H 1S -0.00055 0.00047 0.00409 0.00411 0.00429 129 2S 0.00145 -0.00358 0.00386 -0.00362 -0.00124 130 20 H 1S -0.00055 0.00047 -0.00409 0.00411 0.00429 131 2S 0.00145 -0.00358 -0.00386 -0.00362 -0.00124 132 21 H 1S -0.00160 0.00292 0.00000 0.00648 0.00240 133 2S -0.00276 0.00546 0.00000 0.01589 0.00462 134 22 H 1S 0.00012 -0.00057 -0.00037 -0.00080 0.00032 135 2S 0.00050 -0.00091 -0.00362 -0.00122 0.00161 136 23 H 1S 0.00012 -0.00057 0.00037 -0.00080 0.00032 137 2S 0.00050 -0.00091 0.00362 -0.00122 0.00161 66 67 68 69 70 66 3S 0.28734 67 3PX 0.00000 0.07853 68 3PY 0.00252 0.00000 0.07495 69 3PZ 0.00282 0.00000 0.00252 0.07837 70 4XX 0.00185 0.00000 -0.00018 -0.00807 0.00106 71 4YY -0.00623 0.00000 0.00019 0.00723 -0.00078 72 4ZZ -0.00237 0.00000 0.00003 -0.00281 0.00048 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.01084 0.00000 0.00000 0.00000 75 4YZ 0.00029 0.00000 0.00569 0.00016 -0.00001 76 6 C 1S 0.00491 0.00000 0.01110 -0.00943 0.00220 77 2S 0.00861 0.00000 -0.03170 0.02689 -0.00500 78 2PX 0.00000 0.01000 0.00000 0.00000 0.00000 79 2PY 0.09115 0.00000 -0.09085 0.06156 -0.00512 80 2PZ -0.08168 0.00000 0.07876 -0.04945 0.00554 81 3S -0.01362 0.00000 -0.03602 0.03496 -0.00600 82 3PX 0.00000 0.00772 0.00000 0.00000 0.00000 83 3PY 0.02172 0.00000 -0.04115 0.03012 -0.00274 84 3PZ -0.03045 0.00000 0.03700 -0.02814 0.00317 85 4XX -0.00569 0.00000 0.00309 -0.00308 0.00031 86 4YY 0.00932 0.00000 -0.00016 0.00481 -0.00039 87 4ZZ -0.00195 0.00000 0.00000 -0.00417 0.00042 88 4XY 0.00000 0.00408 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00288 0.00000 0.00000 0.00000 90 4YZ -0.00876 0.00000 0.00434 0.00010 -0.00010 91 7 C 1S 0.00794 0.00000 -0.00631 -0.00427 0.00043 92 2S -0.01557 0.00000 0.00994 0.00542 -0.00105 93 2PX 0.00000 -0.02203 0.00000 0.00000 0.00000 94 2PY -0.05181 0.00000 0.02265 -0.00566 -0.00223 95 2PZ 0.05335 0.00000 0.00112 0.01053 -0.00065 96 3S -0.01931 0.00000 0.02152 0.01733 -0.00214 97 3PX 0.00000 -0.01764 0.00000 0.00000 0.00000 98 3PY -0.02683 0.00000 0.01500 -0.00701 -0.00047 99 3PZ 0.02805 0.00000 0.00399 0.00762 -0.00049 100 4XX -0.00313 0.00000 0.00107 -0.00069 0.00006 101 4YY 0.00561 0.00000 -0.00435 0.00203 -0.00018 102 4ZZ -0.00172 0.00000 0.00226 -0.00144 0.00015 103 4XY 0.00000 0.00068 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00094 0.00000 0.00000 0.00000 105 4YZ -0.00440 0.00000 0.00226 -0.00070 -0.00009 106 8 H 1S 0.04885 0.00000 -0.01739 0.01215 0.00027 107 2S 0.05019 0.00000 -0.02895 0.00828 0.00055 108 9 H 1S -0.02791 0.01066 0.00689 -0.00439 0.00017 109 2S -0.02321 0.00372 0.00726 -0.01110 0.00099 110 10 H 1S -0.02791 -0.01066 0.00689 -0.00439 0.00017 111 2S -0.02321 -0.00372 0.00726 -0.01110 0.00099 112 11 H 1S -0.03218 -0.00344 0.01798 -0.01612 0.00102 113 2S -0.03098 -0.01484 0.02053 -0.02739 0.00271 114 12 H 1S -0.03218 0.00344 0.01798 -0.01612 0.00102 115 2S -0.03098 0.01484 0.02053 -0.02739 0.00271 116 13 H 1S 0.09555 -0.09396 -0.00110 -0.06925 0.00776 117 2S 0.01597 -0.08525 -0.00034 -0.06356 0.00679 118 14 H 1S 0.09555 0.09396 -0.00110 -0.06925 0.00776 119 2S 0.01597 0.08525 -0.00034 -0.06356 0.00679 120 15 H 1S -0.03257 -0.00303 -0.01724 -0.01659 0.00103 121 2S -0.03107 -0.01347 -0.01937 -0.02745 0.00270 122 16 H 1S -0.03257 0.00303 -0.01724 -0.01659 0.00103 123 2S -0.03107 0.01347 -0.01937 -0.02745 0.00270 124 17 H 1S -0.02423 0.01244 -0.00418 -0.00333 0.00012 125 2S -0.01844 0.00615 -0.00290 -0.00953 0.00087 126 18 H 1S -0.02423 -0.01244 -0.00418 -0.00333 0.00012 127 2S -0.01844 -0.00615 -0.00290 -0.00953 0.00087 128 19 H 1S 0.00376 0.00269 0.00687 0.00305 -0.00025 129 2S -0.00427 0.00369 0.00244 -0.00055 -0.00002 130 20 H 1S 0.00376 -0.00269 0.00687 0.00305 -0.00025 131 2S -0.00427 -0.00369 0.00244 -0.00055 -0.00002 132 21 H 1S 0.01142 0.00000 0.00423 0.00442 0.00013 133 2S 0.01494 0.00000 0.00816 0.00570 0.00020 134 22 H 1S 0.00210 0.00166 0.00012 0.00112 -0.00012 135 2S 0.00109 -0.00057 0.00070 0.00165 -0.00013 136 23 H 1S 0.00210 -0.00166 0.00012 0.00112 -0.00012 137 2S 0.00109 0.00057 0.00070 0.00165 -0.00013 71 72 73 74 75 71 4YY 0.00157 72 4ZZ -0.00033 0.00055 73 4XY 0.00000 0.00000 0.00036 74 4XZ 0.00000 0.00000 0.00000 0.00205 75 4YZ 0.00001 0.00000 0.00000 0.00000 0.00089 76 6 C 1S -0.00426 -0.00022 0.00000 0.00000 0.00473 77 2S 0.00769 -0.00074 0.00000 0.00000 -0.00865 78 2PX 0.00000 0.00000 -0.00868 0.00820 0.00000 79 2PY -0.00205 0.00019 0.00000 0.00000 -0.00990 80 2PZ -0.00882 0.00842 0.00000 0.00000 0.00006 81 3S 0.00888 -0.00155 0.00000 0.00000 -0.00975 82 3PX 0.00000 0.00000 -0.00414 0.00269 0.00000 83 3PY -0.00024 0.00012 0.00000 0.00000 -0.00434 84 3PZ -0.00466 0.00407 0.00000 0.00000 0.00038 85 4XX -0.00038 0.00042 0.00000 0.00000 -0.00008 86 4YY 0.00027 -0.00041 0.00000 0.00000 0.00040 87 4ZZ -0.00038 0.00022 0.00000 0.00000 -0.00003 88 4XY 0.00000 0.00000 0.00003 -0.00052 0.00000 89 4XZ 0.00000 0.00000 -0.00051 0.00115 0.00000 90 4YZ 0.00043 -0.00004 0.00000 0.00000 0.00048 91 7 C 1S -0.00193 0.00060 0.00000 0.00000 -0.00106 92 2S 0.00358 -0.00148 0.00000 0.00000 0.00215 93 2PX 0.00000 0.00000 -0.00070 0.00020 0.00000 94 2PY 0.00969 -0.00406 0.00000 0.00000 0.00395 95 2PZ 0.00293 -0.00267 0.00000 0.00000 0.00058 96 3S 0.00451 -0.00200 0.00000 0.00000 0.00438 97 3PX 0.00000 0.00000 -0.00033 0.00124 0.00000 98 3PY 0.00385 -0.00163 0.00000 0.00000 0.00275 99 3PZ 0.00141 -0.00141 0.00000 0.00000 0.00104 100 4XX -0.00017 0.00015 0.00000 0.00000 0.00008 101 4YY 0.00019 -0.00019 0.00000 0.00000 -0.00040 102 4ZZ -0.00021 0.00019 0.00000 0.00000 0.00006 103 4XY 0.00000 0.00000 -0.00018 0.00011 0.00000 104 4XZ 0.00000 0.00000 -0.00015 0.00027 0.00000 105 4YZ 0.00042 -0.00005 0.00000 0.00000 0.00010 106 8 H 1S -0.00253 0.00028 0.00000 0.00000 -0.00169 107 2S -0.00301 0.00040 0.00000 0.00000 -0.00282 108 9 H 1S -0.00034 0.00085 -0.00013 0.00064 0.00065 109 2S -0.00164 0.00148 -0.00070 0.00213 0.00014 110 10 H 1S -0.00034 0.00085 0.00013 -0.00064 0.00065 111 2S -0.00164 0.00148 0.00070 -0.00213 0.00014 112 11 H 1S -0.00125 0.00326 -0.00456 0.00600 -0.00310 113 2S -0.00351 0.00341 -0.00390 0.00784 -0.00083 114 12 H 1S -0.00125 0.00326 0.00456 -0.00600 -0.00310 115 2S -0.00351 0.00341 0.00390 -0.00784 -0.00083 116 13 H 1S -0.00897 0.00188 0.00001 0.01487 -0.00003 117 2S -0.00720 0.00278 0.00001 0.01519 0.00000 118 14 H 1S -0.00897 0.00188 -0.00001 -0.01487 -0.00003 119 2S -0.00720 0.00278 -0.00001 -0.01519 0.00000 120 15 H 1S -0.00131 0.00325 0.00456 0.00600 0.00311 121 2S -0.00358 0.00343 0.00390 0.00778 0.00083 122 16 H 1S -0.00131 0.00325 -0.00456 -0.00600 0.00311 123 2S -0.00358 0.00343 -0.00390 -0.00778 0.00083 124 17 H 1S -0.00034 0.00082 0.00006 0.00056 -0.00063 125 2S -0.00164 0.00143 0.00060 0.00202 -0.00007 126 18 H 1S -0.00034 0.00082 -0.00006 -0.00056 -0.00063 127 2S -0.00164 0.00143 -0.00060 -0.00202 -0.00007 128 19 H 1S 0.00010 0.00000 -0.00033 -0.00032 0.00005 129 2S -0.00001 0.00029 -0.00001 0.00003 -0.00005 130 20 H 1S 0.00010 0.00000 0.00033 0.00032 0.00005 131 2S -0.00001 0.00029 0.00001 -0.00003 -0.00005 132 21 H 1S -0.00068 0.00035 0.00000 0.00000 0.00049 133 2S -0.00124 0.00064 0.00000 0.00000 0.00098 134 22 H 1S 0.00021 -0.00012 0.00013 0.00014 -0.00014 135 2S 0.00009 0.00001 0.00014 0.00030 -0.00012 136 23 H 1S 0.00021 -0.00012 -0.00013 -0.00014 -0.00014 137 2S 0.00009 0.00001 -0.00014 -0.00030 -0.00012 76 77 78 79 80 76 6 C 1S 2.05078 77 2S -0.05383 0.30589 78 2PX 0.00000 0.00000 0.40442 79 2PY -0.00177 -0.00039 0.00000 0.38208 80 2PZ -0.00271 -0.00155 0.00000 -0.00088 0.38892 81 3S -0.18165 0.27532 0.00000 0.03500 0.00399 82 3PX 0.00000 0.00000 0.17747 0.00000 0.00000 83 3PY -0.00207 0.00092 0.00000 0.16470 -0.00299 84 3PZ -0.00012 0.00199 0.00000 -0.01300 0.17285 85 4XX -0.01815 0.00023 0.00000 -0.00051 0.01844 86 4YY -0.01474 -0.00695 0.00000 0.00053 -0.01628 87 4ZZ -0.01669 -0.00303 0.00000 -0.00057 0.00511 88 4XY 0.00000 0.00000 -0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.02567 0.00000 0.00000 90 4YZ 0.00005 0.00015 0.00000 -0.01503 -0.00009 91 7 C 1S 0.01079 -0.01995 0.00000 0.05391 0.03922 92 2S -0.01985 0.03290 0.00000 -0.10715 -0.07897 93 2PX 0.00000 0.00000 0.00710 0.00000 0.00000 94 2PY -0.05398 0.11266 0.00000 -0.21279 -0.15308 95 2PZ -0.03447 0.07356 0.00000 -0.14911 -0.09215 96 3S 0.00359 0.00921 0.00000 -0.12588 -0.09885 97 3PX 0.00000 0.00000 0.00496 0.00000 0.00000 98 3PY -0.01275 0.03593 0.00000 -0.11117 -0.06937 99 3PZ -0.00838 0.02435 0.00000 -0.07477 -0.05169 100 4XX 0.00208 -0.00474 0.00000 0.00545 0.00587 101 4YY -0.00385 0.00665 0.00000 0.00275 -0.00880 102 4ZZ -0.00055 -0.00011 0.00000 -0.00135 0.00857 103 4XY 0.00000 0.00000 0.00826 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00881 0.00000 0.00000 105 4YZ -0.00463 0.00859 0.00000 -0.00903 0.00015 106 8 H 1S 0.00809 -0.01924 0.00000 0.03367 -0.00049 107 2S 0.00926 -0.02010 0.00000 0.06670 0.00094 108 9 H 1S 0.00716 -0.01921 0.01998 0.01840 0.02304 109 2S 0.00894 -0.02065 0.04643 0.03080 0.05200 110 10 H 1S 0.00716 -0.01921 -0.01998 0.01840 0.02304 111 2S 0.00894 -0.02065 -0.04643 0.03080 0.05200 112 11 H 1S -0.05238 0.10022 0.21758 -0.00041 0.15385 113 2S -0.00639 0.02139 0.20141 -0.00303 0.13745 114 12 H 1S -0.05238 0.10022 -0.21758 -0.00041 0.15385 115 2S -0.00639 0.02139 -0.20141 -0.00303 0.13745 116 13 H 1S 0.00806 -0.01993 0.01739 -0.01883 0.02192 117 2S 0.01072 -0.02290 0.04431 -0.03657 0.05031 118 14 H 1S 0.00806 -0.01993 -0.01739 -0.01883 0.02192 119 2S 0.01072 -0.02290 -0.04431 -0.03657 0.05031 120 15 H 1S 0.00452 -0.00800 -0.00809 -0.01511 0.00014 121 2S 0.00234 -0.00570 0.00586 -0.01184 0.01291 122 16 H 1S 0.00452 -0.00800 0.00809 -0.01511 0.00014 123 2S 0.00234 -0.00570 -0.00586 -0.01184 0.01291 124 17 H 1S -0.00056 0.00050 -0.00410 0.00422 -0.00434 125 2S 0.00141 -0.00346 -0.00391 -0.00301 0.00115 126 18 H 1S -0.00056 0.00050 0.00410 0.00422 -0.00434 127 2S 0.00141 -0.00346 0.00391 -0.00301 0.00115 128 19 H 1S 0.00007 -0.00038 -0.00027 -0.00060 -0.00040 129 2S 0.00036 -0.00057 -0.00375 -0.00066 -0.00197 130 20 H 1S 0.00007 -0.00038 0.00027 -0.00060 -0.00040 131 2S 0.00036 -0.00057 0.00375 -0.00066 -0.00197 132 21 H 1S 0.00107 -0.00182 0.00000 -0.00407 0.00197 133 2S 0.00226 -0.00394 0.00000 -0.00995 0.00441 134 22 H 1S -0.00035 0.00065 -0.00031 0.00115 -0.00058 135 2S -0.00026 0.00045 0.00065 0.00099 -0.00135 136 23 H 1S -0.00035 0.00065 0.00031 0.00115 -0.00058 137 2S -0.00026 0.00045 -0.00065 0.00099 -0.00135 81 82 83 84 85 81 3S 0.27110 82 3PX 0.00000 0.07877 83 3PY 0.01704 0.00000 0.07318 84 3PZ -0.00053 0.00000 -0.00697 0.07877 85 4XX 0.00189 0.00000 -0.00030 0.00818 0.00107 86 4YY -0.00638 0.00000 0.00015 -0.00738 -0.00080 87 4ZZ -0.00181 0.00000 -0.00020 0.00262 0.00046 88 4XY 0.00000 0.00018 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.01109 0.00000 0.00000 0.00000 90 4YZ -0.00097 0.00000 -0.00577 0.00041 0.00001 91 7 C 1S 0.00401 0.00000 0.01271 0.01028 0.00229 92 2S 0.00445 0.00000 -0.03402 -0.02616 -0.00497 93 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 94 2PY 0.09145 0.00000 -0.08909 -0.05809 -0.00492 95 2PZ 0.05217 0.00000 -0.07523 -0.04401 -0.00540 96 3S -0.02067 0.00000 -0.04164 -0.03494 -0.00613 97 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 98 3PY 0.02480 0.00000 -0.04683 -0.02556 -0.00228 99 3PZ 0.01348 0.00000 -0.03730 -0.02409 -0.00305 100 4XX -0.00389 0.00000 0.00294 0.00284 0.00032 101 4YY 0.00623 0.00000 0.00067 -0.00435 -0.00045 102 4ZZ -0.00028 0.00000 -0.00057 0.00396 0.00041 103 4XY 0.00000 0.00367 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00402 0.00000 0.00000 0.00000 105 4YZ 0.00773 0.00000 -0.00376 0.00057 0.00016 106 8 H 1S -0.02510 0.00000 0.01331 -0.00404 -0.00207 107 2S -0.01795 0.00000 0.02505 -0.00527 -0.00140 108 9 H 1S -0.02113 0.01039 0.01628 0.01464 0.00103 109 2S -0.01759 0.02144 0.01756 0.02568 0.00272 110 10 H 1S -0.02113 -0.01039 0.01628 0.01464 0.00103 111 2S -0.01759 -0.02144 0.01756 0.02568 0.00272 112 11 H 1S 0.09452 0.09499 -0.00065 0.06976 0.00783 113 2S 0.01938 0.08687 -0.00179 0.06277 0.00677 114 12 H 1S 0.09452 -0.09499 -0.00065 0.06976 0.00783 115 2S 0.01938 -0.08687 -0.00179 0.06277 0.00677 116 13 H 1S -0.03535 0.00226 -0.01687 0.01758 0.00107 117 2S -0.03286 0.01327 -0.01940 0.02834 0.00275 118 14 H 1S -0.03535 -0.00226 -0.01687 0.01758 0.00107 119 2S -0.03286 -0.01327 -0.01940 0.02834 0.00275 120 15 H 1S -0.02442 -0.01295 -0.00415 0.00326 0.00012 121 2S -0.01873 -0.00675 -0.00270 0.00951 0.00088 122 16 H 1S -0.02442 0.01295 -0.00415 0.00326 0.00012 123 2S -0.01873 0.00675 -0.00270 0.00951 0.00088 124 17 H 1S 0.00372 -0.00282 0.00676 -0.00298 -0.00025 125 2S -0.00451 -0.00389 0.00268 0.00069 -0.00001 126 18 H 1S 0.00372 0.00282 0.00676 -0.00298 -0.00025 127 2S -0.00451 0.00389 0.00268 0.00069 -0.00001 128 19 H 1S 0.00166 0.00173 0.00028 -0.00082 -0.00010 129 2S 0.00115 -0.00051 0.00114 -0.00154 -0.00011 130 20 H 1S 0.00166 -0.00173 0.00028 -0.00082 -0.00010 131 2S 0.00115 0.00051 0.00114 -0.00154 -0.00011 132 21 H 1S -0.00840 0.00000 -0.00322 0.00277 -0.00002 133 2S -0.01372 0.00000 -0.00573 0.00500 0.00000 134 22 H 1S 0.00116 -0.00110 0.00098 0.00006 0.00000 135 2S 0.00072 -0.00079 0.00119 -0.00030 -0.00006 136 23 H 1S 0.00116 0.00110 0.00098 0.00006 0.00000 137 2S 0.00072 0.00079 0.00119 -0.00030 -0.00006 86 87 88 89 90 86 4YY 0.00160 87 4ZZ -0.00033 0.00053 88 4XY 0.00000 0.00000 0.00035 89 4XZ 0.00000 0.00000 -0.00001 0.00202 90 4YZ -0.00002 0.00002 0.00000 0.00000 0.00091 91 7 C 1S -0.00432 -0.00029 0.00000 0.00000 -0.00481 92 2S 0.00744 -0.00040 0.00000 0.00000 0.00894 93 2PX 0.00000 0.00000 -0.00860 -0.00796 0.00000 94 2PY -0.00290 0.00060 0.00000 0.00000 0.01017 95 2PZ 0.00947 -0.00805 0.00000 0.00000 -0.00002 96 3S 0.00903 -0.00124 0.00000 0.00000 0.01007 97 3PX 0.00000 0.00000 -0.00437 -0.00324 0.00000 98 3PY -0.00119 0.00045 0.00000 0.00000 0.00515 99 3PZ 0.00517 -0.00395 0.00000 0.00000 0.00031 100 4XX -0.00044 0.00041 0.00000 0.00000 0.00010 101 4YY 0.00055 -0.00045 0.00000 0.00000 -0.00045 102 4ZZ -0.00036 0.00016 0.00000 0.00000 0.00008 103 4XY 0.00000 0.00000 0.00007 0.00056 0.00000 104 4XZ 0.00000 0.00000 0.00049 0.00111 0.00000 105 4YZ -0.00063 0.00016 0.00000 0.00000 0.00048 106 8 H 1S 0.00848 -0.00376 0.00000 0.00000 -0.00297 107 2S 0.00606 -0.00321 0.00000 0.00000 -0.00531 108 9 H 1S -0.00149 0.00313 0.00454 0.00590 0.00315 109 2S -0.00374 0.00318 0.00373 0.00740 0.00102 110 10 H 1S -0.00149 0.00313 -0.00454 -0.00590 0.00315 111 2S -0.00374 0.00318 -0.00373 -0.00740 0.00102 112 11 H 1S -0.00909 0.00180 -0.00005 0.01479 0.00001 113 2S -0.00724 0.00255 -0.00017 0.01490 0.00004 114 12 H 1S -0.00909 0.00180 0.00005 -0.01479 0.00001 115 2S -0.00724 0.00255 0.00017 -0.01490 0.00004 116 13 H 1S -0.00136 0.00327 -0.00456 0.00602 -0.00313 117 2S -0.00369 0.00344 -0.00392 0.00779 -0.00081 118 14 H 1S -0.00136 0.00327 0.00456 -0.00602 -0.00313 119 2S -0.00369 0.00344 0.00392 -0.00779 -0.00081 120 15 H 1S -0.00033 0.00084 -0.00006 0.00057 0.00064 121 2S -0.00166 0.00145 -0.00059 0.00205 0.00006 122 16 H 1S -0.00033 0.00084 0.00006 -0.00057 0.00064 123 2S -0.00166 0.00145 0.00059 -0.00205 0.00006 124 17 H 1S 0.00008 0.00000 0.00033 -0.00032 -0.00006 125 2S -0.00004 0.00029 0.00002 0.00002 0.00003 126 18 H 1S 0.00008 0.00000 -0.00033 0.00032 -0.00006 127 2S -0.00004 0.00029 -0.00002 -0.00002 0.00003 128 19 H 1S 0.00017 -0.00012 0.00012 -0.00014 0.00013 129 2S 0.00001 0.00003 0.00014 -0.00032 0.00008 130 20 H 1S 0.00017 -0.00012 -0.00012 0.00014 0.00013 131 2S 0.00001 0.00003 -0.00014 0.00032 0.00008 132 21 H 1S 0.00031 -0.00009 0.00000 0.00000 0.00022 133 2S 0.00060 -0.00020 0.00000 0.00000 0.00052 134 22 H 1S -0.00009 -0.00002 -0.00002 0.00001 -0.00005 135 2S 0.00001 -0.00006 -0.00010 0.00014 0.00000 136 23 H 1S -0.00009 -0.00002 0.00002 -0.00001 -0.00005 137 2S 0.00001 -0.00006 0.00010 -0.00014 0.00000 91 92 93 94 95 91 7 C 1S 2.05068 92 2S -0.05329 0.30020 93 2PX 0.00000 0.00000 0.40021 94 2PY 0.00071 0.00034 0.00000 0.39090 95 2PZ 0.00067 0.00069 0.00000 -0.00865 0.39403 96 3S -0.17927 0.27988 0.00000 0.02655 0.00724 97 3PX 0.00000 0.00000 0.18762 0.00000 0.00000 98 3PY -0.00070 -0.00158 0.00000 0.18390 -0.00435 99 3PZ -0.00021 0.00053 0.00000 0.00232 0.18367 100 4XX -0.01862 0.00013 0.00000 0.00005 -0.01918 101 4YY -0.01709 -0.00311 0.00000 -0.00386 0.01817 102 4ZZ -0.01779 -0.00158 0.00000 -0.00207 -0.00301 103 4XY 0.00000 0.00000 -0.00250 0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.02426 0.00000 0.00000 105 4YZ 0.00130 -0.00290 0.00000 0.01918 -0.00474 106 8 H 1S -0.05294 0.10216 0.00000 -0.21329 0.15684 107 2S -0.00809 0.02560 0.00000 -0.19045 0.13837 108 9 H 1S -0.05280 0.10119 -0.21519 -0.00476 -0.15267 109 2S -0.00758 0.02478 -0.19047 -0.00405 -0.13439 110 10 H 1S -0.05280 0.10119 0.21519 -0.00476 -0.15267 111 2S -0.00758 0.02478 0.19047 -0.00405 -0.13439 112 11 H 1S 0.00854 -0.02019 -0.01685 -0.01717 -0.02312 113 2S 0.01068 -0.02222 -0.03741 -0.03565 -0.04624 114 12 H 1S 0.00854 -0.02019 0.01685 -0.01717 -0.02312 115 2S 0.01068 -0.02222 0.03741 -0.03565 -0.04624 116 13 H 1S 0.00450 -0.00900 0.00728 -0.01476 -0.00078 117 2S 0.00250 -0.00643 -0.00587 -0.01040 -0.01414 118 14 H 1S 0.00450 -0.00900 -0.00728 -0.01476 -0.00078 119 2S 0.00250 -0.00643 0.00587 -0.01040 -0.01414 120 15 H 1S -0.00058 0.00045 0.00389 0.00435 0.00409 121 2S 0.00145 -0.00370 0.00317 -0.00277 -0.00177 122 16 H 1S -0.00058 0.00045 -0.00389 0.00435 0.00409 123 2S 0.00145 -0.00370 -0.00317 -0.00277 -0.00177 124 17 H 1S 0.00006 -0.00045 0.00028 -0.00070 0.00044 125 2S 0.00037 -0.00079 0.00360 -0.00094 0.00179 126 18 H 1S 0.00006 -0.00045 -0.00028 -0.00070 0.00044 127 2S 0.00037 -0.00079 -0.00360 -0.00094 0.00179 128 19 H 1S -0.00034 0.00052 -0.00031 0.00105 0.00044 129 2S -0.00021 0.00021 0.00077 0.00076 0.00114 130 20 H 1S -0.00034 0.00052 0.00031 0.00105 0.00044 131 2S -0.00021 0.00021 -0.00077 0.00076 0.00114 132 21 H 1S -0.00050 0.00088 0.00000 0.00192 0.00100 133 2S -0.00107 0.00206 0.00000 0.00473 0.00215 134 22 H 1S 0.00006 -0.00024 0.00010 -0.00040 -0.00021 135 2S -0.00009 0.00002 0.00027 0.00018 0.00009 136 23 H 1S 0.00006 -0.00024 -0.00010 -0.00040 -0.00021 137 2S -0.00009 0.00002 -0.00027 0.00018 0.00009 96 97 98 99 100 96 3S 0.27985 97 3PX 0.00000 0.08869 98 3PY 0.01328 0.00000 0.08813 99 3PZ 0.00689 0.00000 0.00182 0.08677 100 4XX 0.00116 0.00000 0.00017 -0.00888 0.00112 101 4YY -0.00235 0.00000 -0.00230 0.00823 -0.00080 102 4ZZ -0.00075 0.00000 -0.00085 -0.00155 0.00035 103 4XY 0.00000 -0.00117 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.01127 0.00000 0.00000 0.00000 105 4YZ -0.00207 0.00000 0.00887 -0.00214 0.00022 106 8 H 1S 0.08560 0.00000 -0.10163 0.06980 -0.00722 107 2S 0.01157 0.00000 -0.09112 0.06099 -0.00683 108 9 H 1S 0.09330 -0.10062 -0.00242 -0.07132 0.00789 109 2S 0.01912 -0.08831 -0.00149 -0.06327 0.00672 110 10 H 1S 0.09330 0.10062 -0.00242 -0.07132 0.00789 111 2S 0.01912 0.08831 -0.00149 -0.06327 0.00672 112 11 H 1S -0.03735 -0.00604 -0.01277 -0.01789 0.00126 113 2S -0.03310 -0.01448 -0.01671 -0.02574 0.00261 114 12 H 1S -0.03735 0.00604 -0.01277 -0.01789 0.00126 115 2S -0.03310 0.01448 -0.01671 -0.02574 0.00261 116 13 H 1S -0.02114 0.01263 -0.00389 -0.00170 0.00003 117 2S -0.01619 0.00604 -0.00105 -0.00851 0.00086 118 14 H 1S -0.02114 -0.01263 -0.00389 -0.00170 0.00003 119 2S -0.01619 -0.00604 -0.00105 -0.00851 0.00086 120 15 H 1S 0.00433 0.00340 0.00639 0.00288 -0.00024 121 2S -0.00378 0.00400 0.00244 -0.00079 0.00001 122 16 H 1S 0.00433 -0.00340 0.00639 0.00288 -0.00024 123 2S -0.00378 -0.00400 0.00244 -0.00079 0.00001 124 17 H 1S 0.00174 -0.00133 0.00015 0.00096 -0.00011 125 2S 0.00145 0.00094 0.00110 0.00171 -0.00013 126 18 H 1S 0.00174 0.00133 0.00015 0.00096 -0.00011 127 2S 0.00145 -0.00094 0.00110 0.00171 -0.00013 128 19 H 1S 0.00161 -0.00094 0.00096 0.00007 -0.00001 129 2S 0.00107 -0.00050 0.00100 0.00035 -0.00009 130 20 H 1S 0.00161 0.00094 0.00096 0.00007 -0.00001 131 2S 0.00107 0.00050 0.00100 0.00035 -0.00009 132 21 H 1S 0.00381 0.00000 0.00217 0.00127 0.00002 133 2S 0.00732 0.00000 0.00422 0.00269 0.00004 134 22 H 1S 0.00013 0.00019 -0.00007 -0.00012 -0.00002 135 2S 0.00099 0.00053 0.00038 0.00016 -0.00003 136 23 H 1S 0.00013 -0.00019 -0.00007 -0.00012 -0.00002 137 2S 0.00099 -0.00053 0.00038 0.00016 -0.00003 101 102 103 104 105 101 4YY 0.00137 102 4ZZ -0.00012 0.00037 103 4XY 0.00000 0.00000 0.00019 104 4XZ 0.00000 0.00000 0.00034 0.00169 105 4YZ -0.00043 0.00007 0.00000 0.00000 0.00117 106 8 H 1S 0.00897 -0.00078 0.00000 0.00000 -0.01347 107 2S 0.00905 -0.00100 0.00000 0.00000 -0.01162 108 9 H 1S -0.00805 0.00126 0.00182 0.01360 0.00064 109 2S -0.00696 0.00157 0.00218 0.01275 0.00149 110 10 H 1S -0.00805 0.00126 -0.00182 -0.01360 0.00064 111 2S -0.00696 0.00157 -0.00218 -0.01275 0.00149 112 11 H 1S -0.00174 0.00343 0.00453 0.00609 0.00333 113 2S -0.00352 0.00314 0.00427 0.00708 0.00131 114 12 H 1S -0.00174 0.00343 -0.00453 -0.00609 0.00333 115 2S -0.00352 0.00314 -0.00427 -0.00708 0.00131 116 13 H 1S -0.00031 0.00086 -0.00012 0.00075 -0.00080 117 2S -0.00174 0.00142 0.00052 0.00213 0.00001 118 14 H 1S -0.00031 0.00086 0.00012 -0.00075 -0.00080 119 2S -0.00174 0.00142 -0.00052 -0.00213 0.00001 120 15 H 1S 0.00001 0.00003 -0.00039 -0.00028 0.00000 121 2S -0.00013 0.00032 -0.00015 0.00017 -0.00008 122 16 H 1S 0.00001 0.00003 0.00039 0.00028 0.00000 123 2S -0.00013 0.00032 0.00015 -0.00017 -0.00008 124 17 H 1S 0.00020 -0.00012 -0.00012 -0.00015 -0.00015 125 2S 0.00003 0.00005 -0.00018 -0.00028 -0.00014 126 18 H 1S 0.00020 -0.00012 0.00012 0.00015 -0.00015 127 2S 0.00003 0.00005 0.00018 0.00028 -0.00014 128 19 H 1S -0.00007 -0.00003 -0.00001 -0.00002 0.00004 129 2S 0.00006 -0.00008 -0.00010 -0.00016 -0.00003 130 20 H 1S -0.00007 -0.00003 0.00001 0.00002 0.00004 131 2S 0.00006 -0.00008 0.00010 0.00016 -0.00003 132 21 H 1S -0.00020 0.00008 0.00000 0.00000 0.00012 133 2S -0.00043 0.00019 0.00000 0.00000 0.00027 134 22 H 1S 0.00006 -0.00004 -0.00001 -0.00001 0.00000 135 2S 0.00005 -0.00005 0.00001 0.00002 0.00000 136 23 H 1S 0.00006 -0.00004 0.00001 0.00001 0.00000 137 2S 0.00005 -0.00005 -0.00001 -0.00002 0.00000 106 107 108 109 110 106 8 H 1S 0.21205 107 2S 0.16747 0.14665 108 9 H 1S -0.02217 -0.04255 0.21182 109 2S -0.04289 -0.04450 0.16725 0.14805 110 10 H 1S -0.02217 -0.04255 -0.02248 -0.04382 0.21182 111 2S -0.04289 -0.04450 -0.04382 -0.04725 0.16725 112 11 H 1S -0.01389 -0.01227 0.02909 0.05362 -0.01517 113 2S -0.01307 -0.01110 0.04763 0.06929 -0.01746 114 12 H 1S -0.01389 -0.01227 -0.01517 -0.01826 0.02909 115 2S -0.01307 -0.01110 -0.01746 -0.02100 0.04763 116 13 H 1S 0.00356 0.00733 -0.00198 0.01431 -0.00064 117 2S -0.00483 -0.00226 0.01342 0.02915 -0.00230 118 14 H 1S 0.00356 0.00733 -0.00064 -0.00301 -0.00198 119 2S -0.00483 -0.00226 -0.00230 -0.00621 0.01342 120 15 H 1S -0.00035 0.00096 -0.00359 -0.00132 0.00110 121 2S -0.00050 0.00205 -0.00084 0.00464 0.00089 122 16 H 1S -0.00035 0.00096 0.00110 0.00096 -0.00359 123 2S -0.00050 0.00205 0.00089 0.00083 -0.00084 124 17 H 1S 0.00095 0.00154 -0.00094 -0.00292 0.00005 125 2S 0.00101 0.00148 -0.00290 -0.00321 0.00135 126 18 H 1S 0.00095 0.00154 0.00005 0.00129 -0.00094 127 2S 0.00101 0.00148 0.00135 0.00256 -0.00290 128 19 H 1S -0.00030 -0.00037 0.00011 -0.00099 -0.00007 129 2S 0.00028 0.00072 -0.00112 -0.00228 0.00026 130 20 H 1S -0.00030 -0.00037 -0.00007 0.00020 0.00011 131 2S 0.00028 0.00072 0.00026 0.00090 -0.00112 132 21 H 1S -0.00085 -0.00203 0.00017 0.00007 0.00017 133 2S -0.00203 -0.00433 0.00035 0.00016 0.00035 134 22 H 1S 0.00017 0.00035 -0.00011 -0.00013 0.00001 135 2S 0.00007 0.00016 -0.00013 0.00001 -0.00003 136 23 H 1S 0.00017 0.00035 0.00001 -0.00003 -0.00011 137 2S 0.00007 0.00016 -0.00003 -0.00051 -0.00013 111 112 113 114 115 111 2S 0.14805 112 11 H 1S -0.01826 0.21501 113 2S -0.02100 0.17689 0.16554 114 12 H 1S 0.05362 -0.02400 -0.05042 0.21501 115 2S 0.06929 -0.05042 -0.05857 0.17689 0.16554 116 13 H 1S -0.00301 0.02797 0.05350 -0.01548 -0.02046 117 2S -0.00621 0.05289 0.07718 -0.01993 -0.02548 118 14 H 1S 0.01431 -0.01548 -0.02046 0.02797 0.05350 119 2S 0.02915 -0.01993 -0.02548 0.05289 0.07718 120 15 H 1S 0.00096 -0.00260 0.01344 -0.00027 -0.00258 121 2S 0.00083 0.01308 0.02899 -0.00249 -0.00678 122 16 H 1S -0.00132 -0.00027 -0.00258 -0.00260 0.01344 123 2S 0.00464 -0.00249 -0.00678 0.01308 0.02899 124 17 H 1S 0.00129 -0.00368 -0.00157 0.00112 0.00116 125 2S 0.00256 -0.00157 0.00371 0.00120 0.00138 126 18 H 1S -0.00292 0.00112 0.00116 -0.00368 -0.00157 127 2S -0.00321 0.00120 0.00138 -0.00157 0.00371 128 19 H 1S 0.00020 -0.00086 -0.00300 0.00005 0.00143 129 2S 0.00090 -0.00300 -0.00361 0.00143 0.00282 130 20 H 1S -0.00099 0.00005 0.00143 -0.00086 -0.00300 131 2S -0.00228 0.00143 0.00282 -0.00300 -0.00361 132 21 H 1S 0.00007 -0.00030 0.00028 -0.00030 0.00028 133 2S 0.00016 -0.00037 0.00072 -0.00037 0.00072 134 22 H 1S -0.00003 -0.00007 0.00026 0.00011 -0.00112 135 2S -0.00051 0.00020 0.00090 -0.00099 -0.00228 136 23 H 1S -0.00013 0.00011 -0.00112 -0.00007 0.00026 137 2S 0.00001 -0.00099 -0.00228 0.00020 0.00090 116 117 118 119 120 116 13 H 1S 0.21497 117 2S 0.17798 0.16976 118 14 H 1S -0.02422 -0.05119 0.21497 119 2S -0.05119 -0.05987 0.17798 0.16976 120 15 H 1S 0.02793 0.05281 -0.01545 -0.02000 0.21508 121 2S 0.05267 0.07688 -0.01988 -0.02514 0.17779 122 16 H 1S -0.01545 -0.02000 0.02793 0.05281 -0.02424 123 2S -0.01988 -0.02514 0.05267 0.07688 -0.05103 124 17 H 1S -0.00266 0.01298 -0.00026 -0.00246 0.02793 125 2S 0.01298 0.02844 -0.00246 -0.00653 0.05281 126 18 H 1S -0.00026 -0.00246 -0.00266 0.01298 -0.01545 127 2S -0.00246 -0.00653 0.01298 0.02844 -0.02000 128 19 H 1S -0.00368 -0.00157 0.00112 0.00120 -0.00260 129 2S -0.00157 0.00371 0.00116 0.00138 0.01344 130 20 H 1S 0.00112 0.00120 -0.00368 -0.00157 -0.00027 131 2S 0.00116 0.00138 -0.00157 0.00371 -0.00258 132 21 H 1S 0.00095 0.00101 0.00095 0.00101 -0.00035 133 2S 0.00154 0.00148 0.00154 0.00148 0.00096 134 22 H 1S 0.00005 0.00135 -0.00094 -0.00290 0.00110 135 2S 0.00129 0.00256 -0.00292 -0.00321 0.00096 136 23 H 1S -0.00094 -0.00290 0.00005 0.00135 -0.00359 137 2S -0.00292 -0.00321 0.00129 0.00256 -0.00132 121 122 123 124 125 121 2S 0.16924 122 16 H 1S -0.05103 0.21508 123 2S -0.05958 0.17779 0.16924 124 17 H 1S 0.05267 -0.01545 -0.01988 0.21497 125 2S 0.07688 -0.02000 -0.02514 0.17798 0.16976 126 18 H 1S -0.01988 0.02793 0.05267 -0.02422 -0.05119 127 2S -0.02514 0.05281 0.07688 -0.05119 -0.05987 128 19 H 1S 0.01308 -0.00027 -0.00249 0.02797 0.05289 129 2S 0.02899 -0.00258 -0.00678 0.05350 0.07718 130 20 H 1S -0.00249 -0.00260 0.01308 -0.01548 -0.01993 131 2S -0.00678 0.01344 0.02899 -0.02046 -0.02548 132 21 H 1S -0.00050 -0.00035 -0.00050 0.00356 -0.00483 133 2S 0.00205 0.00096 0.00205 0.00733 -0.00226 134 22 H 1S 0.00089 -0.00359 -0.00084 -0.00064 -0.00230 135 2S 0.00083 -0.00132 0.00464 -0.00301 -0.00621 136 23 H 1S -0.00084 0.00110 0.00089 -0.00198 0.01342 137 2S 0.00464 0.00096 0.00083 0.01431 0.02915 126 127 128 129 130 126 18 H 1S 0.21497 127 2S 0.17798 0.16976 128 19 H 1S -0.01548 -0.01993 0.21501 129 2S -0.02046 -0.02548 0.17689 0.16554 130 20 H 1S 0.02797 0.05289 -0.02400 -0.05042 0.21501 131 2S 0.05350 0.07718 -0.05042 -0.05857 0.17689 132 21 H 1S 0.00356 -0.00483 -0.01389 -0.01307 -0.01389 133 2S 0.00733 -0.00226 -0.01227 -0.01110 -0.01227 134 22 H 1S -0.00198 0.01342 -0.01517 -0.01746 0.02909 135 2S 0.01431 0.02915 -0.01826 -0.02100 0.05362 136 23 H 1S -0.00064 -0.00230 0.02909 0.04763 -0.01517 137 2S -0.00301 -0.00621 0.05362 0.06929 -0.01826 131 132 133 134 135 131 2S 0.16554 132 21 H 1S -0.01307 0.21205 133 2S -0.01110 0.16747 0.14665 134 22 H 1S 0.04763 -0.02217 -0.04255 0.21182 135 2S 0.06929 -0.04289 -0.04450 0.16725 0.14805 136 23 H 1S -0.01746 -0.02217 -0.04255 -0.02248 -0.04382 137 2S -0.02100 -0.04289 -0.04450 -0.04382 -0.04725 136 137 136 23 H 1S 0.21182 137 2S 0.16725 0.14805 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05068 2 2S -0.01167 0.30020 3 2PX 0.00000 0.00000 0.40021 4 2PY 0.00000 0.00000 0.00000 0.39090 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39403 6 3S -0.03303 0.22734 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10690 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10478 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10465 10 4XX -0.00147 0.00010 0.00000 0.00000 0.00000 11 4YY -0.00135 -0.00221 0.00000 0.00000 0.00000 12 4ZZ -0.00141 -0.00112 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00015 0.00000 -0.00086 -0.00036 17 2S -0.00015 0.00408 0.00000 0.01782 0.00773 18 2PX 0.00000 0.00000 0.00047 0.00000 0.00000 19 2PY -0.00086 0.01694 0.00000 0.03365 0.02217 20 2PZ -0.00041 0.00830 0.00000 0.02276 0.00306 21 3S 0.00019 0.00126 0.00000 0.01708 0.00647 22 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 3PY -0.00114 0.01426 0.00000 0.00891 0.01443 24 3PZ -0.00061 0.00728 0.00000 0.01114 -0.00269 25 4XX 0.00000 -0.00025 0.00000 -0.00035 -0.00026 26 4YY -0.00006 0.00128 0.00000 -0.00050 0.00174 27 4ZZ 0.00000 -0.00004 0.00000 0.00010 -0.00032 28 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00047 0.00000 0.00000 30 4YZ -0.00007 0.00125 0.00000 0.00180 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 0.00000 -0.00015 0.00000 33 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 34 2PY 0.00000 -0.00014 0.00000 -0.00055 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00003 -0.00065 0.00000 -0.00271 0.00001 37 3PX 0.00000 0.00000 -0.00058 0.00000 0.00000 38 3PY 0.00010 -0.00125 0.00000 -0.00305 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00010 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00002 0.00000 0.00007 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00004 0.00000 0.00008 -0.00001 54 3PZ 0.00000 0.00001 0.00000 0.00002 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 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 C 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 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2S 0.00001 -0.00017 0.00006 -0.00033 0.00012 126 18 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 127 2S 0.00001 -0.00017 0.00006 -0.00033 0.00012 128 19 H 1S 0.00000 -0.00014 -0.00010 -0.00015 -0.00024 129 2S 0.00014 -0.00230 -0.00165 -0.00228 -0.00350 130 20 H 1S 0.00000 -0.00014 -0.00010 -0.00015 -0.00024 131 2S 0.00014 -0.00230 -0.00165 -0.00228 -0.00350 132 21 H 1S -0.00169 0.02757 0.00000 0.06392 0.03280 133 2S -0.00074 0.01212 0.00000 0.04149 0.02103 134 22 H 1S -0.00168 0.02725 0.06331 0.00007 0.03287 135 2S -0.00069 0.01172 0.04079 0.00004 0.02106 136 23 H 1S -0.00168 0.02725 0.06331 0.00007 0.03287 137 2S -0.00069 0.01172 0.04079 0.00004 0.02106 6 7 8 9 10 6 3S 0.27985 7 3PX 0.00000 0.08869 8 3PY 0.00000 0.00000 0.08813 9 3PZ 0.00000 0.00000 0.00000 0.08677 10 4XX 0.00073 0.00000 0.00000 0.00000 0.00112 11 4YY -0.00148 0.00000 0.00000 0.00000 -0.00027 12 4ZZ -0.00047 0.00000 0.00000 0.00000 0.00012 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 0.00017 0.00000 -0.00115 -0.00050 0.00000 17 2S 0.00260 0.00000 0.01505 0.00678 -0.00024 18 2PX 0.00000 0.00093 0.00000 0.00000 0.00000 19 2PY 0.02351 0.00000 0.01112 0.01434 -0.00039 20 2PZ 0.01227 0.00000 0.01330 -0.00316 -0.00028 21 3S -0.01019 0.00000 0.01211 0.00437 -0.00076 22 3PX 0.00000 0.00014 0.00000 0.00000 0.00000 23 3PY 0.02034 0.00000 -0.00044 0.01199 -0.00094 24 3PZ 0.01134 0.00000 0.00822 -0.00673 -0.00060 25 4XX -0.00120 0.00000 -0.00073 -0.00065 0.00001 26 4YY 0.00237 0.00000 -0.00035 0.00148 -0.00003 27 4ZZ -0.00028 0.00000 0.00017 -0.00061 0.00001 28 4XY 0.00000 0.00051 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00025 0.00000 0.00000 0.00000 30 4YZ 0.00078 0.00000 0.00025 -0.00001 0.00001 31 3 C 1S 0.00004 0.00000 0.00013 0.00000 0.00000 32 2S -0.00080 0.00000 -0.00222 0.00000 0.00000 33 2PX 0.00000 -0.00069 0.00000 0.00000 0.00000 34 2PY -0.00301 0.00000 -0.00469 -0.00001 0.00000 35 2PZ -0.00001 0.00000 0.00001 0.00007 0.00000 36 3S -0.00268 0.00000 -0.00740 0.00003 -0.00008 37 3PX 0.00000 -0.00245 0.00000 0.00000 0.00000 38 3PY -0.00594 0.00000 -0.00614 -0.00001 -0.00008 39 3PZ -0.00002 0.00000 0.00001 0.00106 0.00000 40 4XX -0.00005 0.00000 -0.00004 0.00000 0.00000 41 4YY 0.00026 0.00000 0.00060 0.00000 0.00000 42 4ZZ -0.00005 0.00000 -0.00013 0.00000 0.00000 43 4XY 0.00000 0.00001 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 -0.00003 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00004 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00008 0.00000 0.00013 0.00003 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00036 0.00000 0.00082 0.00005 0.00000 52 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00082 0.00000 0.00073 0.00006 0.00000 54 3PZ 0.00005 0.00000 0.00010 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00001 0.00000 -0.00003 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00002 0.00000 -0.00005 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 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 C 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 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00001 0.00004 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00001 0.00004 0.00000 0.00000 124 17 H 1S -0.00033 -0.00022 -0.00019 0.00002 0.00000 125 2S -0.00165 -0.00041 -0.00021 0.00043 0.00002 126 18 H 1S -0.00033 -0.00022 -0.00019 0.00002 0.00000 127 2S -0.00165 -0.00041 -0.00021 0.00043 0.00002 128 19 H 1S -0.00259 -0.00046 -0.00141 -0.00234 0.00000 129 2S -0.00835 -0.00243 -0.00408 -0.00743 0.00020 130 20 H 1S -0.00259 -0.00046 -0.00141 -0.00234 0.00000 131 2S -0.00835 -0.00243 -0.00408 -0.00743 0.00020 132 21 H 1S 0.03207 0.00000 0.04288 0.02055 -0.00083 133 2S 0.00812 0.00000 0.04361 0.02037 -0.00238 134 22 H 1S 0.03491 0.04174 0.00005 0.02165 0.00263 135 2S 0.01341 0.04157 0.00004 0.02179 0.00270 136 23 H 1S 0.03491 0.04174 0.00005 0.02165 0.00263 137 2S 0.01341 0.04157 0.00004 0.02179 0.00270 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00004 0.00037 13 4XY 0.00000 0.00000 0.00019 14 4XZ 0.00000 0.00000 0.00000 0.00169 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 16 2 C 1S -0.00005 0.00000 0.00000 0.00000 -0.00007 17 2S 0.00114 -0.00001 0.00000 0.00000 0.00121 18 2PX 0.00000 0.00000 0.00074 0.00052 0.00000 19 2PY -0.00048 0.00022 0.00000 0.00000 0.00160 20 2PZ 0.00162 -0.00034 0.00000 0.00000 -0.00001 21 3S 0.00164 -0.00006 0.00000 0.00000 0.00060 22 3PX 0.00000 0.00000 0.00043 0.00031 0.00000 23 3PY -0.00020 0.00021 0.00000 0.00000 0.00018 24 3PZ 0.00124 -0.00062 0.00000 0.00000 0.00002 25 4XX -0.00003 0.00001 0.00000 0.00000 0.00001 26 4YY 0.00010 -0.00007 0.00000 0.00000 -0.00014 27 4ZZ -0.00009 0.00001 0.00000 0.00000 0.00001 28 4XY 0.00000 0.00000 -0.00001 -0.00005 0.00000 29 4XZ 0.00000 0.00000 -0.00006 -0.00004 0.00000 30 4YZ -0.00010 0.00000 0.00000 0.00000 0.00006 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00011 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00032 -0.00004 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 38 3PY 0.00067 -0.00018 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 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 C 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 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 128 19 H 1S -0.00001 0.00003 0.00002 0.00004 0.00003 129 2S -0.00031 0.00030 0.00011 0.00021 0.00006 130 20 H 1S -0.00001 0.00003 0.00002 0.00004 0.00003 131 2S -0.00031 0.00030 0.00011 0.00021 0.00006 132 21 H 1S 0.00306 -0.00018 0.00000 0.00000 0.00368 133 2S 0.00365 -0.00038 0.00000 0.00000 0.00077 134 22 H 1S -0.00093 0.00029 0.00004 0.00376 0.00001 135 2S -0.00243 0.00059 0.00001 0.00085 0.00001 136 23 H 1S -0.00093 0.00029 0.00004 0.00376 0.00001 137 2S -0.00243 0.00059 0.00001 0.00085 0.00001 16 17 18 19 20 16 2 C 1S 2.05078 17 2S -0.01179 0.30589 18 2PX 0.00000 0.00000 0.40442 19 2PY 0.00000 0.00000 0.00000 0.38208 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38892 21 3S -0.03347 0.22364 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10111 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09384 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09848 25 4XX -0.00144 0.00016 0.00000 0.00000 0.00000 26 4YY -0.00117 -0.00494 0.00000 0.00000 0.00000 27 4ZZ -0.00132 -0.00216 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00015 0.00000 -0.00084 -0.00038 32 2S -0.00015 0.00390 0.00000 0.01741 0.00790 33 2PX 0.00000 0.00000 0.00054 0.00000 0.00000 34 2PY -0.00085 0.01695 0.00000 0.03402 0.02285 35 2PZ -0.00039 0.00784 0.00000 0.02270 0.00283 36 3S 0.00023 0.00242 0.00000 0.01708 0.01001 37 3PX 0.00000 0.00000 0.00188 0.00000 0.00000 38 3PY -0.00100 0.01333 0.00000 0.00940 0.01500 39 3PZ -0.00056 0.00739 0.00000 0.01173 -0.00314 40 4XX 0.00000 -0.00025 0.00000 -0.00037 -0.00026 41 4YY -0.00006 0.00133 0.00000 -0.00036 0.00161 42 4ZZ 0.00000 -0.00008 0.00000 0.00003 -0.00032 43 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00048 0.00000 0.00000 45 4YZ -0.00007 0.00120 0.00000 0.00175 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 0.00000 -0.00014 0.00000 48 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 49 2PY 0.00000 -0.00014 0.00000 -0.00052 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00003 -0.00074 0.00000 -0.00255 0.00000 52 3PX 0.00000 0.00000 -0.00065 0.00000 0.00000 53 3PY 0.00011 -0.00172 0.00000 -0.00223 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00010 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00001 0.00000 0.00008 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00003 0.00000 0.00009 -0.00001 69 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 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 C 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 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 121 2S 0.00001 -0.00015 0.00006 -0.00037 0.00010 122 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 123 2S 0.00001 -0.00015 0.00006 -0.00037 0.00010 124 17 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 125 2S 0.00014 -0.00238 -0.00196 -0.00236 -0.00379 126 18 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 127 2S 0.00014 -0.00238 -0.00196 -0.00236 -0.00379 128 19 H 1S -0.00165 0.02684 0.06316 0.00000 0.03364 129 2S -0.00058 0.01009 0.04272 0.00000 0.02196 130 20 H 1S -0.00165 0.02684 0.06316 0.00000 0.03364 131 2S -0.00058 0.01009 0.04272 0.00000 0.02196 132 21 H 1S 0.00000 -0.00012 0.00000 -0.00045 0.00000 133 2S 0.00012 -0.00199 0.00000 -0.00695 -0.00001 134 22 H 1S 0.00000 -0.00012 -0.00011 -0.00015 -0.00022 135 2S 0.00011 -0.00206 -0.00198 -0.00196 -0.00375 136 23 H 1S 0.00000 -0.00012 -0.00011 -0.00015 -0.00022 137 2S 0.00011 -0.00206 -0.00198 -0.00196 -0.00375 21 22 23 24 25 21 3S 0.27110 22 3PX 0.00000 0.07877 23 3PY 0.00000 0.00000 0.07318 24 3PZ 0.00000 0.00000 0.00000 0.07877 25 4XX 0.00119 0.00000 0.00000 0.00000 0.00107 26 4YY -0.00402 0.00000 0.00000 0.00000 -0.00027 27 4ZZ -0.00114 0.00000 0.00000 0.00000 0.00015 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 0.00013 0.00000 -0.00098 -0.00061 0.00000 32 2S 0.00306 0.00000 0.01361 0.00766 -0.00025 33 2PX 0.00000 0.00223 0.00000 0.00000 0.00000 34 2PY 0.02231 0.00000 0.00998 0.01408 -0.00040 35 2PZ 0.01152 0.00000 0.01446 -0.00346 -0.00027 36 3S -0.00670 0.00000 0.01065 0.00976 -0.00111 37 3PX 0.00000 0.00380 0.00000 0.00000 0.00000 38 3PY 0.01767 0.00000 -0.00013 0.01182 -0.00099 39 3PZ 0.01121 0.00000 0.00962 -0.00797 -0.00065 40 4XX -0.00117 0.00000 -0.00088 -0.00067 0.00001 41 4YY 0.00233 0.00000 -0.00007 0.00132 -0.00002 42 4ZZ -0.00035 0.00000 0.00005 -0.00062 0.00001 43 4XY 0.00000 0.00049 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 45 4YZ 0.00075 0.00000 0.00021 -0.00001 0.00001 46 4 C 1S 0.00004 0.00000 0.00010 0.00000 0.00000 47 2S -0.00079 0.00000 -0.00170 0.00000 0.00000 48 2PX 0.00000 -0.00067 0.00000 0.00000 0.00000 49 2PY -0.00297 0.00000 -0.00272 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00015 0.00000 51 3S -0.00335 0.00000 -0.00579 0.00000 -0.00006 52 3PX 0.00000 -0.00250 0.00000 0.00000 0.00000 53 3PY -0.00678 0.00000 -0.00228 0.00000 -0.00004 54 3PZ 0.00000 0.00000 0.00000 0.00108 0.00000 55 4XX -0.00006 0.00000 -0.00005 0.00000 0.00000 56 4YY 0.00026 0.00000 0.00055 0.00000 0.00000 57 4ZZ -0.00004 0.00000 -0.00014 0.00000 0.00000 58 4XY 0.00000 0.00001 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 -0.00003 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00003 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00008 0.00000 0.00009 0.00003 0.00000 65 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 66 3S 0.00035 0.00000 0.00082 0.00005 0.00000 67 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 68 3PY 0.00086 0.00000 0.00055 0.00008 0.00000 69 3PZ 0.00005 0.00000 0.00008 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00001 0.00000 -0.00003 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00003 0.00000 -0.00004 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 C 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 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00001 0.00004 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00002 0.00001 0.00004 0.00000 0.00000 120 15 H 1S -0.00037 -0.00022 -0.00020 0.00004 0.00000 121 2S -0.00188 -0.00045 -0.00053 0.00048 0.00001 122 16 H 1S -0.00037 -0.00022 -0.00020 0.00004 0.00000 123 2S -0.00188 -0.00045 -0.00053 0.00048 0.00001 124 17 H 1S -0.00246 -0.00017 -0.00188 -0.00229 0.00000 125 2S -0.00829 -0.00223 -0.00477 -0.00815 0.00021 126 18 H 1S -0.00246 -0.00017 -0.00188 -0.00229 0.00000 127 2S -0.00829 -0.00223 -0.00477 -0.00815 0.00021 128 19 H 1S 0.03528 0.03902 0.00000 0.02159 0.00257 129 2S 0.01357 0.04053 0.00000 0.02206 0.00271 130 20 H 1S 0.03528 0.03902 0.00000 0.02159 0.00257 131 2S 0.01357 0.04053 0.00000 0.02206 0.00271 132 21 H 1S -0.00166 0.00000 -0.00238 0.00007 0.00000 133 2S -0.00439 0.00000 -0.01012 0.00022 -0.00009 134 22 H 1S -0.00141 -0.00076 -0.00178 -0.00182 0.00000 135 2S -0.00432 -0.00354 -0.00433 -0.00716 0.00020 136 23 H 1S -0.00141 -0.00076 -0.00178 -0.00182 0.00000 137 2S -0.00432 -0.00354 -0.00433 -0.00716 0.00020 26 27 28 29 30 26 4YY 0.00160 27 4ZZ -0.00011 0.00053 28 4XY 0.00000 0.00000 0.00035 29 4XZ 0.00000 0.00000 0.00000 0.00202 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 31 3 C 1S -0.00006 0.00000 0.00000 0.00000 -0.00007 32 2S 0.00133 -0.00008 0.00000 0.00000 0.00122 33 2PX 0.00000 0.00000 0.00077 0.00048 0.00000 34 2PY -0.00025 0.00002 0.00000 0.00000 0.00179 35 2PZ 0.00167 -0.00032 0.00000 0.00000 0.00001 36 3S 0.00245 -0.00044 0.00000 0.00000 0.00067 37 3PX 0.00000 0.00000 0.00048 0.00022 0.00000 38 3PY 0.00005 0.00000 0.00000 0.00000 0.00021 39 3PZ 0.00136 -0.00064 0.00000 0.00000 0.00000 40 4XX -0.00003 0.00001 0.00000 0.00000 0.00001 41 4YY 0.00005 -0.00008 0.00000 0.00000 -0.00010 42 4ZZ -0.00008 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 44 4XZ 0.00000 0.00000 -0.00006 -0.00004 0.00000 45 4YZ -0.00009 0.00000 0.00000 0.00000 0.00006 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00010 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00024 -0.00004 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 53 3PY 0.00056 -0.00014 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 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 C 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 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 124 17 H 1S -0.00001 0.00003 0.00002 0.00004 0.00003 125 2S -0.00032 0.00033 0.00010 0.00023 0.00003 126 18 H 1S -0.00001 0.00003 0.00002 0.00004 0.00003 127 2S -0.00032 0.00033 0.00010 0.00023 0.00003 128 19 H 1S -0.00104 0.00042 0.00000 0.00412 0.00000 129 2S -0.00252 0.00096 0.00000 0.00101 0.00000 130 20 H 1S -0.00104 0.00042 0.00000 0.00412 0.00000 131 2S -0.00252 0.00096 0.00000 0.00101 0.00000 132 21 H 1S 0.00011 0.00000 0.00000 0.00000 -0.00001 133 2S 0.00073 -0.00020 0.00000 0.00000 -0.00005 134 22 H 1S -0.00001 0.00002 0.00002 0.00003 0.00003 135 2S -0.00032 0.00029 0.00009 0.00021 0.00004 136 23 H 1S -0.00001 0.00002 0.00002 0.00003 0.00003 137 2S -0.00032 0.00029 0.00009 0.00021 0.00004 31 32 33 34 35 31 3 C 1S 2.05126 32 2S -0.01186 0.30616 33 2PX 0.00000 0.00000 0.40263 34 2PY 0.00000 0.00000 0.00000 0.38632 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38744 36 3S -0.03423 0.22844 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10044 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09534 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09796 40 4XX -0.00143 0.00010 0.00000 0.00000 0.00000 41 4YY -0.00117 -0.00485 0.00000 0.00000 0.00000 42 4ZZ -0.00131 -0.00231 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00015 0.00000 -0.00084 -0.00038 47 2S -0.00015 0.00395 0.00000 0.01720 0.00789 48 2PX 0.00000 0.00000 0.00054 0.00000 0.00000 49 2PY -0.00084 0.01710 0.00000 0.03403 0.02284 50 2PZ -0.00038 0.00788 0.00000 0.02287 0.00283 51 3S 0.00023 0.00257 0.00000 0.01884 0.01014 52 3PX 0.00000 0.00000 0.00187 0.00000 0.00000 53 3PY -0.00099 0.01362 0.00000 0.00971 0.01486 54 3PZ -0.00054 0.00733 0.00000 0.01257 -0.00313 55 4XX 0.00000 -0.00025 0.00000 -0.00038 -0.00026 56 4YY -0.00006 0.00133 0.00000 -0.00032 0.00162 57 4ZZ 0.00000 -0.00008 0.00000 0.00004 -0.00032 58 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00048 0.00000 0.00000 60 4YZ -0.00007 0.00121 0.00000 0.00176 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 0.00000 -0.00014 0.00000 63 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PY 0.00000 -0.00014 0.00000 -0.00053 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 66 3S 0.00003 -0.00073 0.00000 -0.00274 0.00000 67 3PX 0.00000 0.00000 -0.00065 0.00000 0.00000 68 3PY 0.00010 -0.00169 0.00000 -0.00251 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00001 0.00000 0.00010 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00002 0.00000 0.00008 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00003 0.00000 0.00009 -0.00001 84 3PZ 0.00000 0.00000 0.00000 0.00003 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 C 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 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 117 2S 0.00001 -0.00015 0.00006 -0.00038 0.00010 118 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 119 2S 0.00001 -0.00015 0.00006 -0.00038 0.00010 120 15 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 121 2S 0.00014 -0.00241 -0.00194 -0.00232 -0.00378 122 16 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 123 2S 0.00014 -0.00241 -0.00194 -0.00232 -0.00378 124 17 H 1S -0.00163 0.02662 0.06286 0.00000 0.03351 125 2S -0.00049 0.00917 0.04273 0.00000 0.02216 126 18 H 1S -0.00163 0.02662 0.06286 0.00000 0.03351 127 2S -0.00049 0.00917 0.04273 0.00000 0.02216 128 19 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 129 2S 0.00014 -0.00242 -0.00201 -0.00235 -0.00384 130 20 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 131 2S 0.00014 -0.00242 -0.00201 -0.00235 -0.00384 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00008 0.00000 0.00034 0.00001 134 22 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 135 2S 0.00001 -0.00015 0.00008 -0.00043 0.00011 136 23 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 137 2S 0.00001 -0.00015 0.00008 -0.00043 0.00011 36 37 38 39 40 36 3S 0.28734 37 3PX 0.00000 0.07853 38 3PY 0.00000 0.00000 0.07495 39 3PZ 0.00000 0.00000 0.00000 0.07837 40 4XX 0.00117 0.00000 0.00000 0.00000 0.00106 41 4YY -0.00392 0.00000 0.00000 0.00000 -0.00026 42 4ZZ -0.00149 0.00000 0.00000 0.00000 0.00016 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00023 0.00000 -0.00096 -0.00055 0.00000 47 2S 0.00249 0.00000 0.01357 0.00738 -0.00025 48 2PX 0.00000 0.00193 0.00000 0.00000 0.00000 49 2PY 0.01983 0.00000 0.00990 0.01295 -0.00039 50 2PZ 0.01028 0.00000 0.01475 -0.00320 -0.00026 51 3S -0.00690 0.00000 0.01305 0.00967 -0.00111 52 3PX 0.00000 0.00328 0.00000 0.00000 0.00000 53 3PY 0.01408 0.00000 -0.00016 0.01073 -0.00093 54 3PZ 0.00970 0.00000 0.01043 -0.00753 -0.00064 55 4XX -0.00111 0.00000 -0.00091 -0.00064 0.00001 56 4YY 0.00234 0.00000 -0.00006 0.00134 -0.00002 57 4ZZ -0.00039 0.00000 0.00006 -0.00063 0.00001 58 4XY 0.00000 0.00049 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 60 4YZ 0.00071 0.00000 0.00021 -0.00001 0.00001 61 5 C 1S 0.00003 0.00000 0.00010 0.00000 0.00000 62 2S -0.00073 0.00000 -0.00169 0.00000 0.00000 63 2PX 0.00000 -0.00065 0.00000 0.00000 0.00000 64 2PY -0.00274 0.00000 -0.00251 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00019 0.00000 66 3S -0.00330 0.00000 -0.00625 0.00000 -0.00005 67 3PX 0.00000 -0.00247 0.00000 0.00000 0.00000 68 3PY -0.00625 0.00000 -0.00238 0.00000 -0.00005 69 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 70 4XX -0.00005 0.00000 -0.00005 0.00000 0.00000 71 4YY 0.00023 0.00000 0.00055 0.00000 0.00000 72 4ZZ -0.00004 0.00000 -0.00014 0.00000 0.00000 73 4XY 0.00000 0.00001 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 -0.00003 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00003 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00008 0.00000 0.00009 0.00003 0.00000 80 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 81 3S 0.00035 0.00000 0.00086 0.00005 0.00000 82 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 83 3PY 0.00082 0.00000 0.00055 0.00008 0.00000 84 3PZ 0.00005 0.00000 0.00008 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.00001 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 C 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 -0.00001 0.00000 -0.00002 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00003 0.00000 -0.00005 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 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00002 0.00001 0.00004 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00002 0.00001 0.00004 0.00000 0.00000 116 13 H 1S -0.00037 -0.00021 -0.00020 0.00004 0.00000 117 2S -0.00185 -0.00041 -0.00057 0.00048 0.00001 118 14 H 1S -0.00037 -0.00021 -0.00020 0.00004 0.00000 119 2S -0.00185 -0.00041 -0.00057 0.00048 0.00001 120 15 H 1S -0.00226 -0.00023 -0.00191 -0.00216 0.00000 121 2S -0.00784 -0.00226 -0.00476 -0.00789 0.00020 122 16 H 1S -0.00226 -0.00023 -0.00191 -0.00216 0.00000 123 2S -0.00784 -0.00226 -0.00476 -0.00789 0.00020 124 17 H 1S 0.03563 0.03857 0.00000 0.02144 0.00254 125 2S 0.01118 0.03976 0.00000 0.02236 0.00271 126 18 H 1S 0.03563 0.03857 0.00000 0.02144 0.00254 127 2S 0.01118 0.03976 0.00000 0.02236 0.00271 128 19 H 1S -0.00224 -0.00026 -0.00200 -0.00210 0.00000 129 2S -0.00782 -0.00250 -0.00505 -0.00788 0.00021 130 20 H 1S -0.00224 -0.00026 -0.00200 -0.00210 0.00000 131 2S -0.00782 -0.00250 -0.00505 -0.00788 0.00021 132 21 H 1S 0.00008 0.00000 0.00013 0.00002 0.00000 133 2S 0.00132 0.00000 0.00200 0.00010 0.00000 134 22 H 1S -0.00039 -0.00016 -0.00031 0.00005 0.00000 135 2S -0.00220 -0.00024 -0.00136 0.00052 0.00002 136 23 H 1S -0.00039 -0.00016 -0.00031 0.00005 0.00000 137 2S -0.00220 -0.00024 -0.00136 0.00052 0.00002 41 42 43 44 45 41 4YY 0.00157 42 4ZZ -0.00011 0.00055 43 4XY 0.00000 0.00000 0.00036 44 4XZ 0.00000 0.00000 0.00000 0.00205 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 46 4 C 1S -0.00006 0.00000 0.00000 0.00000 -0.00007 47 2S 0.00133 -0.00008 0.00000 0.00000 0.00121 48 2PX 0.00000 0.00000 0.00077 0.00048 0.00000 49 2PY -0.00029 0.00003 0.00000 0.00000 0.00178 50 2PZ 0.00163 -0.00032 0.00000 0.00000 0.00001 51 3S 0.00237 -0.00040 0.00000 0.00000 0.00069 52 3PX 0.00000 0.00000 0.00049 0.00021 0.00000 53 3PY -0.00006 0.00007 0.00000 0.00000 0.00021 54 3PZ 0.00135 -0.00063 0.00000 0.00000 0.00000 55 4XX -0.00003 0.00001 0.00000 0.00000 0.00001 56 4YY 0.00005 -0.00008 0.00000 0.00000 -0.00009 57 4ZZ -0.00008 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 59 4XZ 0.00000 0.00000 -0.00006 -0.00004 0.00000 60 4YZ -0.00009 0.00000 0.00000 0.00000 0.00006 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00010 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00023 -0.00004 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 68 3PY 0.00055 -0.00014 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00001 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 C 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 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 120 15 H 1S -0.00001 0.00002 0.00002 0.00004 0.00003 121 2S -0.00031 0.00033 0.00010 0.00023 0.00004 122 16 H 1S -0.00001 0.00002 0.00002 0.00004 0.00003 123 2S -0.00031 0.00033 0.00010 0.00023 0.00004 124 17 H 1S -0.00102 0.00044 0.00000 0.00413 0.00000 125 2S -0.00250 0.00105 0.00000 0.00103 0.00000 126 18 H 1S -0.00102 0.00044 0.00000 0.00413 0.00000 127 2S -0.00250 0.00105 0.00000 0.00103 0.00000 128 19 H 1S -0.00001 0.00003 0.00003 0.00004 0.00003 129 2S -0.00031 0.00032 0.00010 0.00023 0.00004 130 20 H 1S -0.00001 0.00003 0.00003 0.00004 0.00003 131 2S -0.00031 0.00032 0.00010 0.00023 0.00004 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S -0.00002 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S -0.00005 0.00002 -0.00001 0.00001 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00005 0.00002 -0.00001 0.00001 0.00000 46 47 48 49 50 46 4 C 1S 2.05125 47 2S -0.01181 0.30598 48 2PX 0.00000 0.00000 0.40287 49 2PY 0.00000 0.00000 0.00000 0.38654 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38774 51 3S -0.03441 0.22845 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10068 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09558 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09848 55 4XX -0.00143 0.00011 0.00000 0.00000 0.00000 56 4YY -0.00118 -0.00482 0.00000 0.00000 0.00000 57 4ZZ -0.00131 -0.00228 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 -0.00015 0.00000 -0.00084 -0.00038 62 2S -0.00015 0.00395 0.00000 0.01710 0.00788 63 2PX 0.00000 0.00000 0.00054 0.00000 0.00000 64 2PY -0.00084 0.01720 0.00000 0.03403 0.02287 65 2PZ -0.00038 0.00789 0.00000 0.02284 0.00283 66 3S 0.00023 0.00249 0.00000 0.01983 0.01028 67 3PX 0.00000 0.00000 0.00193 0.00000 0.00000 68 3PY -0.00096 0.01357 0.00000 0.00990 0.01475 69 3PZ -0.00055 0.00738 0.00000 0.01295 -0.00320 70 4XX 0.00000 -0.00025 0.00000 -0.00039 -0.00026 71 4YY -0.00006 0.00133 0.00000 -0.00029 0.00163 72 4ZZ 0.00000 -0.00008 0.00000 0.00003 -0.00032 73 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00048 0.00000 0.00000 75 4YZ -0.00007 0.00121 0.00000 0.00178 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00014 0.00000 78 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 79 2PY 0.00000 -0.00014 0.00000 -0.00052 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S 0.00004 -0.00079 0.00000 -0.00297 0.00000 82 3PX 0.00000 0.00000 -0.00067 0.00000 0.00000 83 3PY 0.00010 -0.00170 0.00000 -0.00272 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00010 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 C 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 0.00002 0.00000 0.00008 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00004 0.00000 0.00013 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00003 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 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 2S 0.00001 -0.00014 0.00007 -0.00037 0.00010 114 12 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 115 2S 0.00001 -0.00014 0.00007 -0.00037 0.00010 116 13 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 117 2S 0.00014 -0.00240 -0.00194 -0.00231 -0.00377 118 14 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 119 2S 0.00014 -0.00240 -0.00194 -0.00231 -0.00377 120 15 H 1S -0.00163 0.02666 0.06291 0.00000 0.03352 121 2S -0.00049 0.00929 0.04267 0.00000 0.02212 122 16 H 1S -0.00163 0.02666 0.06291 0.00000 0.03352 123 2S -0.00049 0.00929 0.04267 0.00000 0.02212 124 17 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 125 2S 0.00014 -0.00240 -0.00194 -0.00231 -0.00377 126 18 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 127 2S 0.00014 -0.00240 -0.00194 -0.00231 -0.00377 128 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 129 2S 0.00001 -0.00014 0.00007 -0.00037 0.00010 130 20 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 131 2S 0.00001 -0.00014 0.00007 -0.00037 0.00010 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.28513 52 3PX 0.00000 0.07898 53 3PY 0.00000 0.00000 0.07566 54 3PZ 0.00000 0.00000 0.00000 0.07908 55 4XX 0.00111 0.00000 0.00000 0.00000 0.00107 56 4YY -0.00382 0.00000 0.00000 0.00000 -0.00026 57 4ZZ -0.00145 0.00000 0.00000 0.00000 0.00016 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 0.00023 0.00000 -0.00099 -0.00054 0.00000 62 2S 0.00257 0.00000 0.01362 0.00733 -0.00025 63 2PX 0.00000 0.00187 0.00000 0.00000 0.00000 64 2PY 0.01884 0.00000 0.00971 0.01257 -0.00038 65 2PZ 0.01014 0.00000 0.01486 -0.00313 -0.00026 66 3S -0.00690 0.00000 0.01408 0.00970 -0.00111 67 3PX 0.00000 0.00328 0.00000 0.00000 0.00000 68 3PY 0.01305 0.00000 -0.00016 0.01043 -0.00091 69 3PZ 0.00967 0.00000 0.01073 -0.00753 -0.00064 70 4XX -0.00111 0.00000 -0.00093 -0.00064 0.00001 71 4YY 0.00237 0.00000 -0.00006 0.00135 -0.00003 72 4ZZ -0.00040 0.00000 0.00007 -0.00063 0.00001 73 4XY 0.00000 0.00049 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 75 4YZ 0.00069 0.00000 0.00021 0.00000 0.00001 76 6 C 1S 0.00003 0.00000 0.00011 0.00000 0.00000 77 2S -0.00074 0.00000 -0.00172 0.00000 0.00000 78 2PX 0.00000 -0.00065 0.00000 0.00000 0.00000 79 2PY -0.00255 0.00000 -0.00223 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00020 0.00000 81 3S -0.00335 0.00000 -0.00678 0.00000 -0.00006 82 3PX 0.00000 -0.00250 0.00000 0.00000 0.00000 83 3PY -0.00579 0.00000 -0.00228 0.00000 -0.00005 84 3PZ 0.00000 0.00000 0.00000 0.00108 0.00000 85 4XX -0.00006 0.00000 -0.00004 0.00000 0.00000 86 4YY 0.00024 0.00000 0.00056 0.00000 0.00000 87 4ZZ -0.00004 0.00000 -0.00014 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 0.00000 0.00000 0.00000 -0.00002 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 0.00000 0.00004 0.00001 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00007 0.00000 0.00008 0.00002 0.00000 95 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 96 3S 0.00036 0.00000 0.00082 0.00005 0.00000 97 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 98 3PY 0.00082 0.00000 0.00073 0.00010 0.00000 99 3PZ 0.00005 0.00000 0.00006 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 -0.00001 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 -0.00003 0.00000 -0.00009 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00002 0.00001 0.00004 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00002 0.00001 0.00004 0.00000 0.00000 112 11 H 1S -0.00038 -0.00021 -0.00021 0.00004 0.00000 113 2S -0.00192 -0.00040 -0.00057 0.00049 0.00002 114 12 H 1S -0.00038 -0.00021 -0.00021 0.00004 0.00000 115 2S -0.00192 -0.00040 -0.00057 0.00049 0.00002 116 13 H 1S -0.00223 -0.00024 -0.00192 -0.00212 0.00000 117 2S -0.00777 -0.00231 -0.00475 -0.00782 0.00020 118 14 H 1S -0.00223 -0.00024 -0.00192 -0.00212 0.00000 119 2S -0.00777 -0.00231 -0.00475 -0.00782 0.00020 120 15 H 1S 0.03530 0.03866 0.00000 0.02149 0.00254 121 2S 0.01094 0.03975 0.00000 0.02236 0.00272 122 16 H 1S 0.03530 0.03866 0.00000 0.02149 0.00254 123 2S 0.01094 0.03975 0.00000 0.02236 0.00272 124 17 H 1S -0.00223 -0.00024 -0.00192 -0.00212 0.00000 125 2S -0.00777 -0.00231 -0.00475 -0.00782 0.00020 126 18 H 1S -0.00223 -0.00024 -0.00192 -0.00212 0.00000 127 2S -0.00777 -0.00231 -0.00475 -0.00782 0.00020 128 19 H 1S -0.00038 -0.00021 -0.00021 0.00004 0.00000 129 2S -0.00192 -0.00040 -0.00057 0.00049 0.00002 130 20 H 1S -0.00038 -0.00021 -0.00021 0.00004 0.00000 131 2S -0.00192 -0.00040 -0.00057 0.00049 0.00002 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S -0.00003 0.00000 -0.00009 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S -0.00002 0.00001 0.00004 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00002 0.00001 0.00004 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00157 57 4ZZ -0.00011 0.00055 58 4XY 0.00000 0.00000 0.00036 59 4XZ 0.00000 0.00000 0.00000 0.00204 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 61 5 C 1S -0.00006 0.00000 0.00000 0.00000 -0.00007 62 2S 0.00133 -0.00008 0.00000 0.00000 0.00121 63 2PX 0.00000 0.00000 0.00077 0.00048 0.00000 64 2PY -0.00032 0.00004 0.00000 0.00000 0.00176 65 2PZ 0.00162 -0.00032 0.00000 0.00000 0.00001 66 3S 0.00234 -0.00039 0.00000 0.00000 0.00071 67 3PX 0.00000 0.00000 0.00049 0.00021 0.00000 68 3PY -0.00006 0.00006 0.00000 0.00000 0.00021 69 3PZ 0.00134 -0.00063 0.00000 0.00000 -0.00001 70 4XX -0.00002 0.00001 0.00000 0.00000 0.00001 71 4YY 0.00005 -0.00008 0.00000 0.00000 -0.00009 72 4ZZ -0.00008 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 74 4XZ 0.00000 0.00000 -0.00006 -0.00004 0.00000 75 4YZ -0.00009 0.00000 0.00000 0.00000 0.00006 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00010 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00026 -0.00004 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 83 3PY 0.00055 -0.00014 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 116 13 H 1S -0.00001 0.00002 0.00002 0.00004 0.00003 117 2S -0.00031 0.00033 0.00010 0.00023 0.00004 118 14 H 1S -0.00001 0.00002 0.00002 0.00004 0.00003 119 2S -0.00031 0.00033 0.00010 0.00023 0.00004 120 15 H 1S -0.00102 0.00044 0.00000 0.00413 0.00000 121 2S -0.00252 0.00105 0.00000 0.00103 0.00000 122 16 H 1S -0.00102 0.00044 0.00000 0.00413 0.00000 123 2S -0.00252 0.00105 0.00000 0.00103 0.00000 124 17 H 1S -0.00001 0.00002 0.00002 0.00004 0.00003 125 2S -0.00031 0.00033 0.00010 0.00023 0.00004 126 18 H 1S -0.00001 0.00002 0.00002 0.00004 0.00003 127 2S -0.00031 0.00033 0.00010 0.00023 0.00004 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05126 62 2S -0.01186 0.30616 63 2PX 0.00000 0.00000 0.40263 64 2PY 0.00000 0.00000 0.00000 0.38632 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38744 66 3S -0.03423 0.22844 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10044 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09534 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09796 70 4XX -0.00143 0.00010 0.00000 0.00000 0.00000 71 4YY -0.00117 -0.00485 0.00000 0.00000 0.00000 72 4ZZ -0.00131 -0.00231 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00015 0.00000 -0.00085 -0.00039 77 2S -0.00015 0.00390 0.00000 0.01695 0.00784 78 2PX 0.00000 0.00000 0.00054 0.00000 0.00000 79 2PY -0.00084 0.01741 0.00000 0.03402 0.02270 80 2PZ -0.00038 0.00790 0.00000 0.02285 0.00283 81 3S 0.00013 0.00306 0.00000 0.02231 0.01152 82 3PX 0.00000 0.00000 0.00223 0.00000 0.00000 83 3PY -0.00098 0.01361 0.00000 0.00998 0.01446 84 3PZ -0.00061 0.00766 0.00000 0.01408 -0.00346 85 4XX 0.00000 -0.00025 0.00000 -0.00040 -0.00027 86 4YY -0.00006 0.00133 0.00000 -0.00025 0.00167 87 4ZZ 0.00000 -0.00008 0.00000 0.00002 -0.00032 88 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00048 0.00000 0.00000 90 4YZ -0.00007 0.00122 0.00000 0.00179 0.00001 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00003 0.00000 -0.00014 0.00000 93 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 94 2PY 0.00000 -0.00015 0.00000 -0.00055 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00004 -0.00080 0.00000 -0.00301 -0.00001 97 3PX 0.00000 0.00000 -0.00069 0.00000 0.00000 98 3PY 0.00013 -0.00222 0.00000 -0.00469 0.00001 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00007 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00011 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 0.00008 0.00000 0.00034 0.00001 108 9 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 109 2S 0.00001 -0.00015 0.00008 -0.00043 0.00011 110 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 111 2S 0.00001 -0.00015 0.00008 -0.00043 0.00011 112 11 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 113 2S 0.00014 -0.00242 -0.00201 -0.00235 -0.00384 114 12 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 115 2S 0.00014 -0.00242 -0.00201 -0.00235 -0.00384 116 13 H 1S -0.00163 0.02662 0.06286 0.00000 0.03351 117 2S -0.00049 0.00917 0.04273 0.00000 0.02216 118 14 H 1S -0.00163 0.02662 0.06286 0.00000 0.03351 119 2S -0.00049 0.00917 0.04273 0.00000 0.02216 120 15 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 121 2S 0.00014 -0.00241 -0.00194 -0.00232 -0.00378 122 16 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 123 2S 0.00014 -0.00241 -0.00194 -0.00232 -0.00378 124 17 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2S 0.00001 -0.00015 0.00006 -0.00038 0.00010 126 18 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 127 2S 0.00001 -0.00015 0.00006 -0.00038 0.00010 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.28734 67 3PX 0.00000 0.07853 68 3PY 0.00000 0.00000 0.07495 69 3PZ 0.00000 0.00000 0.00000 0.07837 70 4XX 0.00117 0.00000 0.00000 0.00000 0.00106 71 4YY -0.00392 0.00000 0.00000 0.00000 -0.00026 72 4ZZ -0.00149 0.00000 0.00000 0.00000 0.00016 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00023 0.00000 -0.00100 -0.00056 0.00000 77 2S 0.00242 0.00000 0.01333 0.00739 -0.00025 78 2PX 0.00000 0.00188 0.00000 0.00000 0.00000 79 2PY 0.01708 0.00000 0.00940 0.01173 -0.00037 80 2PZ 0.01001 0.00000 0.01500 -0.00314 -0.00026 81 3S -0.00670 0.00000 0.01767 0.01121 -0.00117 82 3PX 0.00000 0.00380 0.00000 0.00000 0.00000 83 3PY 0.01065 0.00000 -0.00013 0.00962 -0.00088 84 3PZ 0.00976 0.00000 0.01182 -0.00797 -0.00067 85 4XX -0.00111 0.00000 -0.00099 -0.00065 0.00001 86 4YY 0.00245 0.00000 0.00005 0.00136 -0.00003 87 4ZZ -0.00044 0.00000 0.00000 -0.00064 0.00001 88 4XY 0.00000 0.00048 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00022 0.00000 0.00000 0.00000 90 4YZ 0.00067 0.00000 0.00021 0.00000 0.00001 91 7 C 1S 0.00003 0.00000 0.00010 0.00000 0.00000 92 2S -0.00065 0.00000 -0.00125 0.00000 0.00000 93 2PX 0.00000 -0.00058 0.00000 0.00000 0.00000 94 2PY -0.00271 0.00000 -0.00305 0.00000 0.00000 95 2PZ 0.00001 0.00000 0.00000 0.00028 0.00000 96 3S -0.00268 0.00000 -0.00594 -0.00002 -0.00005 97 3PX 0.00000 -0.00245 0.00000 0.00000 0.00000 98 3PY -0.00740 0.00000 -0.00614 0.00001 -0.00004 99 3PZ 0.00003 0.00000 -0.00001 0.00106 0.00000 100 4XX -0.00008 0.00000 -0.00008 0.00000 0.00000 101 4YY 0.00032 0.00000 0.00067 0.00000 0.00000 102 4ZZ -0.00004 0.00000 -0.00018 0.00000 0.00000 103 4XY 0.00000 0.00002 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 -0.00002 0.00000 106 8 H 1S 0.00008 0.00000 0.00013 0.00002 0.00000 107 2S 0.00132 0.00000 0.00200 0.00010 0.00000 108 9 H 1S -0.00039 -0.00016 -0.00031 0.00005 0.00000 109 2S -0.00220 -0.00024 -0.00136 0.00052 0.00002 110 10 H 1S -0.00039 -0.00016 -0.00031 0.00005 0.00000 111 2S -0.00220 -0.00024 -0.00136 0.00052 0.00002 112 11 H 1S -0.00224 -0.00026 -0.00200 -0.00210 0.00000 113 2S -0.00782 -0.00250 -0.00505 -0.00788 0.00021 114 12 H 1S -0.00224 -0.00026 -0.00200 -0.00210 0.00000 115 2S -0.00782 -0.00250 -0.00505 -0.00788 0.00021 116 13 H 1S 0.03563 0.03857 0.00000 0.02144 0.00254 117 2S 0.01118 0.03976 0.00000 0.02236 0.00271 118 14 H 1S 0.03563 0.03857 0.00000 0.02144 0.00254 119 2S 0.01118 0.03976 0.00000 0.02236 0.00271 120 15 H 1S -0.00226 -0.00023 -0.00191 -0.00216 0.00000 121 2S -0.00784 -0.00226 -0.00476 -0.00789 0.00020 122 16 H 1S -0.00226 -0.00023 -0.00191 -0.00216 0.00000 123 2S -0.00784 -0.00226 -0.00476 -0.00789 0.00020 124 17 H 1S -0.00037 -0.00021 -0.00020 0.00004 0.00000 125 2S -0.00185 -0.00041 -0.00057 0.00048 0.00001 126 18 H 1S -0.00037 -0.00021 -0.00020 0.00004 0.00000 127 2S -0.00185 -0.00041 -0.00057 0.00048 0.00001 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S -0.00002 0.00001 0.00004 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S -0.00002 0.00001 0.00004 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00157 72 4ZZ -0.00011 0.00055 73 4XY 0.00000 0.00000 0.00036 74 4XZ 0.00000 0.00000 0.00000 0.00205 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 76 6 C 1S -0.00006 0.00000 0.00000 0.00000 -0.00007 77 2S 0.00133 -0.00008 0.00000 0.00000 0.00120 78 2PX 0.00000 0.00000 0.00077 0.00048 0.00000 79 2PY -0.00036 0.00003 0.00000 0.00000 0.00175 80 2PZ 0.00161 -0.00032 0.00000 0.00000 0.00000 81 3S 0.00233 -0.00035 0.00000 0.00000 0.00075 82 3PX 0.00000 0.00000 0.00049 0.00021 0.00000 83 3PY -0.00007 0.00005 0.00000 0.00000 0.00021 84 3PZ 0.00132 -0.00062 0.00000 0.00000 -0.00001 85 4XX -0.00002 0.00001 0.00000 0.00000 0.00001 86 4YY 0.00005 -0.00008 0.00000 0.00000 -0.00009 87 4ZZ -0.00008 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 89 4XZ 0.00000 0.00000 -0.00005 -0.00004 0.00000 90 4YZ -0.00010 0.00000 0.00000 0.00000 0.00006 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00010 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00026 -0.00005 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 98 3PY 0.00060 -0.00013 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 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 0.00000 0.00000 0.00000 0.00000 109 2S -0.00005 0.00002 -0.00001 0.00001 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00005 0.00002 -0.00001 0.00001 0.00000 112 11 H 1S -0.00001 0.00003 0.00003 0.00004 0.00003 113 2S -0.00031 0.00032 0.00010 0.00023 0.00004 114 12 H 1S -0.00001 0.00003 0.00003 0.00004 0.00003 115 2S -0.00031 0.00032 0.00010 0.00023 0.00004 116 13 H 1S -0.00102 0.00044 0.00000 0.00413 0.00000 117 2S -0.00250 0.00105 0.00000 0.00103 0.00000 118 14 H 1S -0.00102 0.00044 0.00000 0.00413 0.00000 119 2S -0.00250 0.00105 0.00000 0.00103 0.00000 120 15 H 1S -0.00001 0.00002 0.00002 0.00004 0.00003 121 2S -0.00031 0.00033 0.00010 0.00023 0.00004 122 16 H 1S -0.00001 0.00002 0.00002 0.00004 0.00003 123 2S -0.00031 0.00033 0.00010 0.00023 0.00004 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05078 77 2S -0.01179 0.30589 78 2PX 0.00000 0.00000 0.40442 79 2PY 0.00000 0.00000 0.00000 0.38208 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38892 81 3S -0.03347 0.22364 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10111 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09384 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09848 85 4XX -0.00144 0.00016 0.00000 0.00000 0.00000 86 4YY -0.00117 -0.00494 0.00000 0.00000 0.00000 87 4ZZ -0.00132 -0.00216 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 C 1S 0.00000 -0.00015 0.00000 -0.00086 -0.00041 92 2S -0.00015 0.00408 0.00000 0.01694 0.00830 93 2PX 0.00000 0.00000 0.00047 0.00000 0.00000 94 2PY -0.00086 0.01782 0.00000 0.03365 0.02276 95 2PZ -0.00036 0.00773 0.00000 0.02217 0.00306 96 3S 0.00017 0.00260 0.00000 0.02351 0.01227 97 3PX 0.00000 0.00000 0.00093 0.00000 0.00000 98 3PY -0.00115 0.01505 0.00000 0.01112 0.01330 99 3PZ -0.00050 0.00678 0.00000 0.01434 -0.00316 100 4XX 0.00000 -0.00024 0.00000 -0.00039 -0.00028 101 4YY -0.00005 0.00114 0.00000 -0.00048 0.00162 102 4ZZ 0.00000 -0.00001 0.00000 0.00022 -0.00034 103 4XY 0.00000 0.00000 0.00074 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00052 0.00000 0.00000 105 4YZ -0.00007 0.00121 0.00000 0.00160 -0.00001 106 8 H 1S 0.00000 -0.00012 0.00000 -0.00045 0.00000 107 2S 0.00012 -0.00199 0.00000 -0.00695 -0.00001 108 9 H 1S 0.00000 -0.00012 -0.00011 -0.00015 -0.00022 109 2S 0.00011 -0.00206 -0.00198 -0.00196 -0.00375 110 10 H 1S 0.00000 -0.00012 -0.00011 -0.00015 -0.00022 111 2S 0.00011 -0.00206 -0.00198 -0.00196 -0.00375 112 11 H 1S -0.00165 0.02684 0.06316 0.00000 0.03364 113 2S -0.00058 0.01009 0.04272 0.00000 0.02196 114 12 H 1S -0.00165 0.02684 0.06316 0.00000 0.03364 115 2S -0.00058 0.01009 0.04272 0.00000 0.02196 116 13 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 117 2S 0.00014 -0.00238 -0.00196 -0.00236 -0.00379 118 14 H 1S 0.00000 -0.00014 -0.00011 -0.00017 -0.00023 119 2S 0.00014 -0.00238 -0.00196 -0.00236 -0.00379 120 15 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 121 2S 0.00001 -0.00015 0.00006 -0.00037 0.00010 122 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 123 2S 0.00001 -0.00015 0.00006 -0.00037 0.00010 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.27110 82 3PX 0.00000 0.07877 83 3PY 0.00000 0.00000 0.07318 84 3PZ 0.00000 0.00000 0.00000 0.07877 85 4XX 0.00119 0.00000 0.00000 0.00000 0.00107 86 4YY -0.00402 0.00000 0.00000 0.00000 -0.00027 87 4ZZ -0.00114 0.00000 0.00000 0.00000 0.00015 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 C 1S 0.00019 0.00000 -0.00114 -0.00061 0.00000 92 2S 0.00126 0.00000 0.01426 0.00728 -0.00025 93 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 94 2PY 0.01708 0.00000 0.00891 0.01114 -0.00035 95 2PZ 0.00647 0.00000 0.01443 -0.00269 -0.00026 96 3S -0.01019 0.00000 0.02034 0.01134 -0.00120 97 3PX 0.00000 0.00014 0.00000 0.00000 0.00000 98 3PY 0.01211 0.00000 -0.00044 0.00822 -0.00073 99 3PZ 0.00437 0.00000 0.01199 -0.00673 -0.00065 100 4XX -0.00076 0.00000 -0.00094 -0.00060 0.00001 101 4YY 0.00164 0.00000 -0.00020 0.00124 -0.00003 102 4ZZ -0.00006 0.00000 0.00021 -0.00062 0.00001 103 4XY 0.00000 0.00043 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00031 0.00000 0.00000 0.00000 105 4YZ 0.00060 0.00000 0.00018 0.00002 0.00001 106 8 H 1S -0.00166 0.00000 -0.00238 0.00007 0.00000 107 2S -0.00439 0.00000 -0.01012 0.00022 -0.00009 108 9 H 1S -0.00141 -0.00076 -0.00178 -0.00182 0.00000 109 2S -0.00432 -0.00354 -0.00433 -0.00716 0.00020 110 10 H 1S -0.00141 -0.00076 -0.00178 -0.00182 0.00000 111 2S -0.00432 -0.00354 -0.00433 -0.00716 0.00020 112 11 H 1S 0.03528 0.03902 0.00000 0.02159 0.00257 113 2S 0.01357 0.04053 0.00000 0.02206 0.00271 114 12 H 1S 0.03528 0.03902 0.00000 0.02159 0.00257 115 2S 0.01357 0.04053 0.00000 0.02206 0.00271 116 13 H 1S -0.00246 -0.00017 -0.00188 -0.00229 0.00000 117 2S -0.00829 -0.00223 -0.00477 -0.00815 0.00021 118 14 H 1S -0.00246 -0.00017 -0.00188 -0.00229 0.00000 119 2S -0.00829 -0.00223 -0.00477 -0.00815 0.00021 120 15 H 1S -0.00037 -0.00022 -0.00020 0.00004 0.00000 121 2S -0.00188 -0.00045 -0.00053 0.00048 0.00001 122 16 H 1S -0.00037 -0.00022 -0.00020 0.00004 0.00000 123 2S -0.00188 -0.00045 -0.00053 0.00048 0.00001 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 0.00001 0.00004 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00002 0.00001 0.00004 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00160 87 4ZZ -0.00011 0.00053 88 4XY 0.00000 0.00000 0.00035 89 4XZ 0.00000 0.00000 0.00000 0.00202 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 91 7 C 1S -0.00006 0.00000 0.00000 0.00000 -0.00007 92 2S 0.00128 -0.00004 0.00000 0.00000 0.00125 93 2PX 0.00000 0.00000 0.00077 0.00047 0.00000 94 2PY -0.00050 0.00010 0.00000 0.00000 0.00180 95 2PZ 0.00174 -0.00032 0.00000 0.00000 0.00000 96 3S 0.00237 -0.00028 0.00000 0.00000 0.00078 97 3PX 0.00000 0.00000 0.00051 0.00025 0.00000 98 3PY -0.00035 0.00017 0.00000 0.00000 0.00025 99 3PZ 0.00148 -0.00061 0.00000 0.00000 -0.00001 100 4XX -0.00003 0.00001 0.00000 0.00000 0.00001 101 4YY 0.00010 -0.00009 0.00000 0.00000 -0.00010 102 4ZZ -0.00007 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00001 -0.00006 0.00000 104 4XZ 0.00000 0.00000 -0.00005 -0.00004 0.00000 105 4YZ -0.00014 0.00001 0.00000 0.00000 0.00006 106 8 H 1S 0.00011 0.00000 0.00000 0.00000 -0.00001 107 2S 0.00073 -0.00020 0.00000 0.00000 -0.00005 108 9 H 1S -0.00001 0.00002 0.00002 0.00003 0.00003 109 2S -0.00032 0.00029 0.00009 0.00021 0.00004 110 10 H 1S -0.00001 0.00002 0.00002 0.00003 0.00003 111 2S -0.00032 0.00029 0.00009 0.00021 0.00004 112 11 H 1S -0.00104 0.00042 0.00000 0.00412 0.00000 113 2S -0.00252 0.00096 0.00000 0.00101 0.00000 114 12 H 1S -0.00104 0.00042 0.00000 0.00412 0.00000 115 2S -0.00252 0.00096 0.00000 0.00101 0.00000 116 13 H 1S -0.00001 0.00003 0.00002 0.00004 0.00003 117 2S -0.00032 0.00033 0.00010 0.00023 0.00003 118 14 H 1S -0.00001 0.00003 0.00002 0.00004 0.00003 119 2S -0.00032 0.00033 0.00010 0.00023 0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 C 1S 2.05068 92 2S -0.01167 0.30020 93 2PX 0.00000 0.00000 0.40021 94 2PY 0.00000 0.00000 0.00000 0.39090 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.39403 96 3S -0.03303 0.22734 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.10690 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.10478 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.10465 100 4XX -0.00147 0.00010 0.00000 0.00000 0.00000 101 4YY -0.00135 -0.00221 0.00000 0.00000 0.00000 102 4ZZ -0.00141 -0.00112 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 -0.00169 0.02757 0.00000 0.06392 0.03280 107 2S -0.00074 0.01212 0.00000 0.04149 0.02103 108 9 H 1S -0.00168 0.02725 0.06331 0.00007 0.03287 109 2S -0.00069 0.01172 0.04079 0.00004 0.02106 110 10 H 1S -0.00168 0.02725 0.06331 0.00007 0.03287 111 2S -0.00069 0.01172 0.04079 0.00004 0.02106 112 11 H 1S 0.00000 -0.00014 -0.00010 -0.00015 -0.00024 113 2S 0.00014 -0.00230 -0.00165 -0.00228 -0.00350 114 12 H 1S 0.00000 -0.00014 -0.00010 -0.00015 -0.00024 115 2S 0.00014 -0.00230 -0.00165 -0.00228 -0.00350 116 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 117 2S 0.00001 -0.00017 0.00006 -0.00033 0.00012 118 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 119 2S 0.00001 -0.00017 0.00006 -0.00033 0.00012 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.27985 97 3PX 0.00000 0.08869 98 3PY 0.00000 0.00000 0.08813 99 3PZ 0.00000 0.00000 0.00000 0.08677 100 4XX 0.00073 0.00000 0.00000 0.00000 0.00112 101 4YY -0.00148 0.00000 0.00000 0.00000 -0.00027 102 4ZZ -0.00047 0.00000 0.00000 0.00000 0.00012 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 0.03207 0.00000 0.04288 0.02055 -0.00083 107 2S 0.00812 0.00000 0.04361 0.02037 -0.00238 108 9 H 1S 0.03491 0.04174 0.00005 0.02165 0.00263 109 2S 0.01341 0.04157 0.00004 0.02179 0.00270 110 10 H 1S 0.03491 0.04174 0.00005 0.02165 0.00263 111 2S 0.01341 0.04157 0.00004 0.02179 0.00270 112 11 H 1S -0.00259 -0.00046 -0.00141 -0.00234 0.00000 113 2S -0.00835 -0.00243 -0.00408 -0.00743 0.00020 114 12 H 1S -0.00259 -0.00046 -0.00141 -0.00234 0.00000 115 2S -0.00835 -0.00243 -0.00408 -0.00743 0.00020 116 13 H 1S -0.00033 -0.00022 -0.00019 0.00002 0.00000 117 2S -0.00165 -0.00041 -0.00021 0.00043 0.00002 118 14 H 1S -0.00033 -0.00022 -0.00019 0.00002 0.00000 119 2S -0.00165 -0.00041 -0.00021 0.00043 0.00002 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00001 0.00004 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00001 0.00004 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00137 102 4ZZ -0.00004 0.00037 103 4XY 0.00000 0.00000 0.00019 104 4XZ 0.00000 0.00000 0.00000 0.00169 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 106 8 H 1S 0.00306 -0.00018 0.00000 0.00000 0.00368 107 2S 0.00365 -0.00038 0.00000 0.00000 0.00077 108 9 H 1S -0.00093 0.00029 0.00004 0.00376 0.00001 109 2S -0.00243 0.00059 0.00001 0.00085 0.00001 110 10 H 1S -0.00093 0.00029 0.00004 0.00376 0.00001 111 2S -0.00243 0.00059 0.00001 0.00085 0.00001 112 11 H 1S -0.00001 0.00003 0.00002 0.00004 0.00003 113 2S -0.00031 0.00030 0.00011 0.00021 0.00006 114 12 H 1S -0.00001 0.00003 0.00002 0.00004 0.00003 115 2S -0.00031 0.00030 0.00011 0.00021 0.00006 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8 H 1S 0.21205 107 2S 0.11025 0.14665 108 9 H 1S -0.00042 -0.00645 0.21182 109 2S -0.00650 -0.01804 0.11010 0.14805 110 10 H 1S -0.00042 -0.00645 -0.00043 -0.00666 0.21182 111 2S -0.00650 -0.01804 -0.00666 -0.01919 0.11010 112 11 H 1S -0.00001 -0.00043 0.00000 0.00042 -0.00001 113 2S -0.00046 -0.00182 0.00037 0.00449 -0.00058 114 12 H 1S -0.00001 -0.00043 -0.00001 -0.00060 0.00000 115 2S -0.00046 -0.00182 -0.00058 -0.00333 0.00037 116 13 H 1S 0.00000 0.00001 0.00000 0.00040 0.00000 117 2S 0.00000 -0.00004 0.00037 0.00413 -0.00001 118 14 H 1S 0.00000 0.00001 0.00000 -0.00002 0.00000 119 2S 0.00000 -0.00004 -0.00001 -0.00036 0.00037 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.14805 112 11 H 1S -0.00060 0.21501 113 2S -0.00333 0.11644 0.16554 114 12 H 1S 0.00042 -0.00049 -0.00782 0.21501 115 2S 0.00449 -0.00782 -0.02410 0.11644 0.16554 116 13 H 1S -0.00002 0.00000 0.00043 -0.00001 -0.00070 117 2S -0.00036 0.00043 0.00513 -0.00068 -0.00412 118 14 H 1S 0.00040 -0.00001 -0.00070 0.00000 0.00043 119 2S 0.00413 -0.00068 -0.00412 0.00043 0.00513 120 15 H 1S 0.00000 0.00000 0.00041 0.00000 -0.00002 121 2S 0.00000 0.00039 0.00434 -0.00002 -0.00042 122 16 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00041 123 2S 0.00001 -0.00002 -0.00042 0.00039 0.00434 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00001 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00001 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21497 117 2S 0.11716 0.16976 118 14 H 1S -0.00049 -0.00793 0.21497 119 2S -0.00793 -0.02461 0.11716 0.16976 120 15 H 1S 0.00000 0.00043 -0.00001 -0.00068 0.21508 121 2S 0.00043 0.00509 -0.00068 -0.00405 0.11704 122 16 H 1S -0.00001 -0.00068 0.00000 0.00043 -0.00049 123 2S -0.00068 -0.00405 0.00043 0.00509 -0.00791 124 17 H 1S 0.00000 0.00039 0.00000 -0.00002 0.00000 125 2S 0.00039 0.00425 -0.00002 -0.00040 0.00043 126 18 H 1S 0.00000 -0.00002 0.00000 0.00039 -0.00001 127 2S -0.00002 -0.00040 0.00039 0.00425 -0.00068 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00001 0.00000 0.00000 0.00041 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00001 -0.00002 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2S 0.16924 122 16 H 1S -0.00791 0.21508 123 2S -0.02449 0.11704 0.16924 124 17 H 1S 0.00043 -0.00001 -0.00068 0.21497 125 2S 0.00509 -0.00068 -0.00405 0.11716 0.16976 126 18 H 1S -0.00068 0.00000 0.00043 -0.00049 -0.00793 127 2S -0.00405 0.00043 0.00509 -0.00793 -0.02461 128 19 H 1S 0.00039 0.00000 -0.00002 0.00000 0.00043 129 2S 0.00434 -0.00002 -0.00042 0.00043 0.00513 130 20 H 1S -0.00002 0.00000 0.00039 -0.00001 -0.00068 131 2S -0.00042 0.00041 0.00434 -0.00070 -0.00412 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00001 -0.00004 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 135 2S 0.00000 0.00000 0.00001 -0.00002 -0.00036 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00037 137 2S 0.00001 0.00000 0.00000 0.00040 0.00413 126 127 128 129 130 126 18 H 1S 0.21497 127 2S 0.11716 0.16976 128 19 H 1S -0.00001 -0.00068 0.21501 129 2S -0.00070 -0.00412 0.11644 0.16554 130 20 H 1S 0.00000 0.00043 -0.00049 -0.00782 0.21501 131 2S 0.00043 0.00513 -0.00782 -0.02410 0.11644 132 21 H 1S 0.00000 0.00000 -0.00001 -0.00046 -0.00001 133 2S 0.00001 -0.00004 -0.00043 -0.00182 -0.00043 134 22 H 1S 0.00000 0.00037 -0.00001 -0.00058 0.00000 135 2S 0.00040 0.00413 -0.00060 -0.00333 0.00042 136 23 H 1S 0.00000 -0.00001 0.00000 0.00037 -0.00001 137 2S -0.00002 -0.00036 0.00042 0.00449 -0.00060 131 132 133 134 135 131 2S 0.16554 132 21 H 1S -0.00046 0.21205 133 2S -0.00182 0.11025 0.14665 134 22 H 1S 0.00037 -0.00042 -0.00645 0.21182 135 2S 0.00449 -0.00650 -0.01804 0.11010 0.14805 136 23 H 1S -0.00058 -0.00042 -0.00645 -0.00043 -0.00666 137 2S -0.00333 -0.00650 -0.01804 -0.00666 -0.01919 136 137 136 23 H 1S 0.21182 137 2S 0.11010 0.14805 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67723 3 2PX 0.71305 4 2PY 0.70115 5 2PZ 0.70537 6 3S 0.63462 7 3PX 0.35392 8 3PY 0.30729 9 3PZ 0.32913 10 4XX 0.00482 11 4YY 0.00116 12 4ZZ -0.00151 13 4XY 0.00165 14 4XZ 0.01215 15 4YZ 0.00926 16 2 C 1S 1.99210 17 2S 0.68023 18 2PX 0.71477 19 2PY 0.68770 20 2PZ 0.69625 21 3S 0.59254 22 3PX 0.32871 23 3PY 0.24121 24 3PZ 0.28768 25 4XX 0.00498 26 4YY -0.00348 27 4ZZ -0.00285 28 4XY 0.00324 29 4XZ 0.01453 30 4YZ 0.00888 31 3 C 1S 1.99214 32 2S 0.68095 33 2PX 0.71253 34 2PY 0.69236 35 2PZ 0.69395 36 3S 0.59390 37 3PX 0.32932 38 3PY 0.23869 39 3PZ 0.28681 40 4XX 0.00484 41 4YY -0.00337 42 4ZZ -0.00314 43 4XY 0.00325 44 4XZ 0.01464 45 4YZ 0.00873 46 4 C 1S 1.99216 47 2S 0.68071 48 2PX 0.71284 49 2PY 0.69251 50 2PZ 0.69438 51 3S 0.59454 52 3PX 0.32938 53 3PY 0.24214 54 3PZ 0.28834 55 4XX 0.00486 56 4YY -0.00330 57 4ZZ -0.00309 58 4XY 0.00325 59 4XZ 0.01463 60 4YZ 0.00872 61 5 C 1S 1.99214 62 2S 0.68095 63 2PX 0.71253 64 2PY 0.69236 65 2PZ 0.69395 66 3S 0.59390 67 3PX 0.32932 68 3PY 0.23869 69 3PZ 0.28681 70 4XX 0.00484 71 4YY -0.00337 72 4ZZ -0.00314 73 4XY 0.00325 74 4XZ 0.01464 75 4YZ 0.00873 76 6 C 1S 1.99210 77 2S 0.68023 78 2PX 0.71477 79 2PY 0.68770 80 2PZ 0.69625 81 3S 0.59254 82 3PX 0.32871 83 3PY 0.24121 84 3PZ 0.28768 85 4XX 0.00498 86 4YY -0.00348 87 4ZZ -0.00285 88 4XY 0.00324 89 4XZ 0.01453 90 4YZ 0.00888 91 7 C 1S 1.99188 92 2S 0.67723 93 2PX 0.71305 94 2PY 0.70115 95 2PZ 0.70537 96 3S 0.63462 97 3PX 0.35392 98 3PY 0.30729 99 3PZ 0.32913 100 4XX 0.00482 101 4YY 0.00116 102 4ZZ -0.00151 103 4XY 0.00165 104 4XZ 0.01215 105 4YZ 0.00926 106 8 H 1S 0.52713 107 2S 0.33201 108 9 H 1S 0.52697 109 2S 0.33224 110 10 H 1S 0.52697 111 2S 0.33224 112 11 H 1S 0.53135 113 2S 0.33914 114 12 H 1S 0.53135 115 2S 0.33914 116 13 H 1S 0.53116 117 2S 0.34297 118 14 H 1S 0.53116 119 2S 0.34297 120 15 H 1S 0.53127 121 2S 0.34260 122 16 H 1S 0.53127 123 2S 0.34260 124 17 H 1S 0.53116 125 2S 0.34297 126 18 H 1S 0.53116 127 2S 0.34297 128 19 H 1S 0.53135 129 2S 0.33914 130 20 H 1S 0.53135 131 2S 0.33914 132 21 H 1S 0.52713 133 2S 0.33201 134 22 H 1S 0.52697 135 2S 0.33224 136 23 H 1S 0.52697 137 2S 0.33224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065525 0.370941 -0.042004 0.003516 -0.000116 0.000001 2 C 0.370941 4.953939 0.385518 -0.035340 0.003336 -0.000105 3 C -0.042004 0.385518 4.980773 0.380290 -0.035183 0.003336 4 C 0.003516 -0.035340 0.380290 4.983083 0.380290 -0.035340 5 C -0.000116 0.003336 -0.035183 0.380290 4.980773 0.385518 6 C 0.000001 -0.000105 0.003336 -0.035340 0.385518 4.953939 7 C 0.000000 0.000001 -0.000116 0.003516 -0.042004 0.370941 8 H 0.000000 0.000000 0.000001 -0.000128 0.004072 -0.027191 9 H 0.000000 0.000000 0.000001 0.000032 -0.004500 -0.034747 10 H 0.000000 0.000000 0.000001 0.000032 -0.004500 -0.034747 11 H 0.000000 0.000001 0.000027 -0.003512 -0.040273 0.376454 12 H 0.000000 0.000001 0.000027 -0.003512 -0.040273 0.376454 13 H 0.000001 0.000030 -0.003481 -0.039396 0.372245 -0.040528 14 H 0.000001 0.000030 -0.003481 -0.039396 0.372245 -0.040528 15 H 0.000030 -0.003513 -0.039565 0.371916 -0.039565 -0.003513 16 H 0.000030 -0.003513 -0.039565 0.371916 -0.039565 -0.003513 17 H -0.002917 -0.040528 0.372245 -0.039396 -0.003481 0.000030 18 H -0.002917 -0.040528 0.372245 -0.039396 -0.003481 0.000030 19 H -0.038632 0.376454 -0.040273 -0.003512 0.000027 0.000001 20 H -0.038632 0.376454 -0.040273 -0.003512 0.000027 0.000001 21 H 0.371492 -0.027191 0.004072 -0.000128 0.000001 0.000000 22 H 0.377420 -0.034747 -0.004500 0.000032 0.000001 0.000000 23 H 0.377420 -0.034747 -0.004500 0.000032 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000001 0.000000 0.000000 0.000000 0.000001 0.000001 3 C -0.000116 0.000001 0.000001 0.000001 0.000027 0.000027 4 C 0.003516 -0.000128 0.000032 0.000032 -0.003512 -0.003512 5 C -0.042004 0.004072 -0.004500 -0.004500 -0.040273 -0.040273 6 C 0.370941 -0.027191 -0.034747 -0.034747 0.376454 0.376454 7 C 5.065525 0.371492 0.377420 0.377420 -0.038632 -0.038632 8 H 0.371492 0.579192 -0.031406 -0.031406 -0.002711 -0.002711 9 H 0.377420 -0.031406 0.580069 -0.032929 0.005277 -0.004515 10 H 0.377420 -0.031406 -0.032929 0.580069 -0.004515 0.005277 11 H -0.038632 -0.002711 0.005277 -0.004515 0.613428 -0.040234 12 H -0.038632 -0.002711 -0.004515 0.005277 -0.040234 0.613428 13 H -0.002917 -0.000034 0.004897 -0.000394 0.005999 -0.005509 14 H -0.002917 -0.000034 -0.000394 0.004897 -0.005509 0.005999 15 H 0.000030 0.000002 0.000006 0.000003 0.005142 -0.000454 16 H 0.000030 0.000002 0.000003 0.000006 -0.000454 0.005142 17 H 0.000001 0.000000 -0.000001 0.000000 0.000005 0.000005 18 H 0.000001 0.000000 0.000000 -0.000001 0.000005 0.000005 19 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000001 20 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000002 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000001 0.000001 0.000030 0.000030 -0.002917 -0.002917 2 C 0.000030 0.000030 -0.003513 -0.003513 -0.040528 -0.040528 3 C -0.003481 -0.003481 -0.039565 -0.039565 0.372245 0.372245 4 C -0.039396 -0.039396 0.371916 0.371916 -0.039396 -0.039396 5 C 0.372245 0.372245 -0.039565 -0.039565 -0.003481 -0.003481 6 C -0.040528 -0.040528 -0.003513 -0.003513 0.000030 0.000030 7 C -0.002917 -0.002917 0.000030 0.000030 0.000001 0.000001 8 H -0.000034 -0.000034 0.000002 0.000002 0.000000 0.000000 9 H 0.004897 -0.000394 0.000006 0.000003 -0.000001 0.000000 10 H -0.000394 0.004897 0.000003 0.000006 0.000000 -0.000001 11 H 0.005999 -0.005509 0.005142 -0.000454 0.000005 0.000005 12 H -0.005509 0.005999 -0.000454 0.005142 0.000005 0.000005 13 H 0.619051 -0.040968 0.005947 -0.005414 0.005034 -0.000437 14 H -0.040968 0.619051 -0.005414 0.005947 -0.000437 0.005034 15 H 0.005947 -0.005414 0.618384 -0.040796 0.005947 -0.005414 16 H -0.005414 0.005947 -0.040796 0.618384 -0.005414 0.005947 17 H 0.005034 -0.000437 0.005947 -0.005414 0.619051 -0.040968 18 H -0.000437 0.005034 -0.005414 0.005947 -0.040968 0.619051 19 H 0.000005 0.000005 0.005142 -0.000454 0.005999 -0.005509 20 H 0.000005 0.000005 -0.000454 0.005142 -0.005509 0.005999 21 H 0.000000 0.000000 0.000002 0.000002 -0.000034 -0.000034 22 H 0.000000 -0.000001 0.000003 0.000006 -0.000394 0.004897 23 H -0.000001 0.000000 0.000006 0.000003 0.004897 -0.000394 19 20 21 22 23 1 C -0.038632 -0.038632 0.371492 0.377420 0.377420 2 C 0.376454 0.376454 -0.027191 -0.034747 -0.034747 3 C -0.040273 -0.040273 0.004072 -0.004500 -0.004500 4 C -0.003512 -0.003512 -0.000128 0.000032 0.000032 5 C 0.000027 0.000027 0.000001 0.000001 0.000001 6 C 0.000001 0.000001 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000002 0.000001 0.000000 0.000000 0.000000 12 H 0.000001 -0.000002 0.000000 0.000000 0.000000 13 H 0.000005 0.000005 0.000000 0.000000 -0.000001 14 H 0.000005 0.000005 0.000000 -0.000001 0.000000 15 H 0.005142 -0.000454 0.000002 0.000003 0.000006 16 H -0.000454 0.005142 0.000002 0.000006 0.000003 17 H 0.005999 -0.005509 -0.000034 -0.000394 0.004897 18 H -0.005509 0.005999 -0.000034 0.004897 -0.000394 19 H 0.613428 -0.040234 -0.002711 -0.004515 0.005277 20 H -0.040234 0.613428 -0.002711 0.005277 -0.004515 21 H -0.002711 -0.002711 0.579192 -0.031406 -0.031406 22 H -0.004515 0.005277 -0.031406 0.580069 -0.032929 23 H 0.005277 -0.004515 -0.031406 -0.032929 0.580069 Mulliken charges: 1 1 C -0.441158 2 C -0.246495 3 C -0.245596 4 C -0.252089 5 C -0.245596 6 C -0.246495 7 C -0.441158 8 H 0.140860 9 H 0.140786 10 H 0.140786 11 H 0.129502 12 H 0.129502 13 H 0.125864 14 H 0.125864 15 H 0.126128 16 H 0.126128 17 H 0.125864 18 H 0.125864 19 H 0.129502 20 H 0.129502 21 H 0.140860 22 H 0.140786 23 H 0.140786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018726 2 C 0.012510 3 C 0.006133 4 C 0.000166 5 C 0.006133 6 C 0.012510 7 C -0.018726 Electronic spatial extent (au): = 1711.2915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0543 Tot= 0.0543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2820 YY= -49.1675 ZZ= -48.4819 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0285 YY= -0.8571 ZZ= -0.1714 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1078 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4594 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.0756 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.7481 YYYY= -2142.6887 ZZZZ= -167.9690 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -366.0439 XXZZ= -40.3224 YYZZ= -380.8720 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.063410173964D+02 E-N=-1.250386356001D+03 KE= 2.735375203250D+02 Symmetry A1 KE= 1.467599452086D+02 Symmetry A2 KE= 5.964129413139D+00 Symmetry B1 KE= 7.761684878126D+00 Symmetry B2 KE= 1.130517608251D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -10.175791 15.885125 2 (A1)--O -10.175790 15.885069 3 (A1)--O -10.173717 15.881581 4 (B2)--O -10.173520 15.885622 5 (A1)--O -10.173406 15.889238 6 (B2)--O -10.169822 15.882803 7 (A1)--O -10.169821 15.882692 8 (A1)--O -0.801815 1.304616 9 (B2)--O -0.772625 1.327794 10 (A1)--O -0.726243 1.358970 11 (B2)--O -0.667467 1.391087 12 (A1)--O -0.606650 1.404996 13 (A1)--O -0.570689 1.138894 14 (B2)--O -0.570113 1.299370 15 (B1)--O -0.475821 0.825497 16 (A2)--O -0.449904 0.877358 17 (A1)--O -0.427012 1.007022 18 (B2)--O -0.419225 1.096868 19 (B1)--O -0.411962 0.953742 20 (B2)--O -0.395529 1.069855 21 (A2)--O -0.370628 1.034797 22 (A1)--O -0.364543 1.280629 23 (A1)--O -0.354364 1.161520 24 (B1)--O -0.337227 1.083150 25 (B2)--O -0.331153 1.199118 26 (A2)--O -0.319731 1.069910 27 (A1)--O -0.318596 1.184745 28 (B1)--O -0.316373 1.018454 29 (B2)--O -0.299402 1.488237 30 (A1)--V 0.091961 0.845529 31 (B2)--V 0.101633 0.928518 32 (B1)--V 0.119688 0.830962 33 (A1)--V 0.122622 1.027931 34 (A1)--V 0.129908 0.890249 35 (A2)--V 0.152852 0.896588 36 (B2)--V 0.154940 1.051429 37 (B2)--V 0.170022 0.994909 38 (A1)--V 0.173097 1.143685 39 (B1)--V 0.187379 0.925674 40 (B2)--V 0.189192 1.042088 41 (A2)--V 0.195236 0.919165 42 (A1)--V 0.196059 1.337016 43 (B1)--V 0.202049 0.994077 44 (B1)--V 0.207025 0.958563 45 (A2)--V 0.210984 0.975969 46 (A1)--V 0.225101 1.490859 47 (A1)--V 0.242362 1.143108 48 (B2)--V 0.244651 1.207438 49 (B2)--V 0.278057 1.727252 50 (A1)--V 0.297628 1.707680 51 (B2)--V 0.298540 1.678777 52 (A1)--V 0.488838 1.666827 53 (B2)--V 0.492503 1.798645 54 (A1)--V 0.512572 1.716013 55 (A2)--V 0.552951 1.585844 56 (B2)--V 0.556540 1.977512 57 (B1)--V 0.558084 1.605911 58 (B1)--V 0.568831 1.625234 59 (A1)--V 0.595880 2.379271 60 (A2)--V 0.613378 1.783793 61 (B2)--V 0.618708 2.128296 62 (A1)--V 0.647631 2.310483 63 (B2)--V 0.673809 2.829617 64 (B1)--V 0.702571 2.089698 65 (A1)--V 0.704277 2.567109 66 (A1)--V 0.737060 2.476704 67 (B2)--V 0.750971 2.318281 68 (A2)--V 0.799818 2.625518 69 (B2)--V 0.819296 2.470875 70 (B1)--V 0.823885 2.851016 71 (B1)--V 0.845858 2.584416 72 (A1)--V 0.854855 2.422223 73 (A2)--V 0.877827 2.589050 74 (A1)--V 0.888614 2.567467 75 (B2)--V 0.898284 2.551188 76 (B1)--V 0.911154 2.531736 77 (A1)--V 0.914720 2.490859 78 (A2)--V 0.940384 2.510700 79 (A1)--V 0.940608 2.719823 80 (B1)--V 0.944380 2.417964 81 (B2)--V 0.953430 2.494680 82 (A1)--V 0.954516 2.550088 83 (B2)--V 0.963470 2.712891 84 (A2)--V 0.983633 2.105812 85 (B2)--V 0.984242 2.659628 86 (A1)--V 0.990406 2.664926 87 (A1)--V 1.001945 2.041670 88 (B2)--V 1.045176 2.270691 89 (B1)--V 1.192716 2.251571 90 (B2)--V 1.272917 2.392707 91 (A1)--V 1.380140 2.337253 92 (A2)--V 1.399429 2.526975 93 (B2)--V 1.445678 2.360977 94 (A1)--V 1.455633 2.632731 95 (A1)--V 1.484527 2.417082 96 (B2)--V 1.509229 2.706028 97 (A1)--V 1.596639 2.786884 98 (B2)--V 1.603552 2.568478 99 (B1)--V 1.728129 2.823690 100 (B2)--V 1.733835 2.953189 101 (A2)--V 1.845719 2.971660 102 (A1)--V 1.882917 3.115989 103 (B2)--V 1.902243 3.391348 104 (B1)--V 1.914079 3.080564 105 (A1)--V 1.927980 3.265208 106 (A1)--V 1.943779 3.281007 107 (B2)--V 1.970390 3.337029 108 (A2)--V 1.975008 3.177192 109 (A1)--V 1.975922 3.161678 110 (B2)--V 2.028334 3.402725 111 (A1)--V 2.031375 3.390112 112 (B1)--V 2.041809 3.273040 113 (B2)--V 2.113307 3.458957 114 (A2)--V 2.118916 3.367036 115 (B1)--V 2.221310 3.561334 116 (A1)--V 2.261082 3.627767 117 (B1)--V 2.268833 3.638440 118 (A2)--V 2.289985 3.617923 119 (B2)--V 2.336330 3.693088 120 (A2)--V 2.346412 3.693634 121 (B1)--V 2.379670 3.720121 122 (B1)--V 2.427894 3.777778 123 (A2)--V 2.441463 3.790542 124 (A1)--V 2.461740 3.852582 125 (B2)--V 2.568015 4.157225 126 (A1)--V 2.602432 4.175762 127 (A1)--V 2.643237 4.188444 128 (B2)--V 2.682494 4.269116 129 (A1)--V 2.806157 4.354838 130 (B2)--V 2.843268 4.366679 131 (A1)--V 4.113886 10.178140 132 (B2)--V 4.172647 10.236731 133 (A1)--V 4.257135 10.298978 134 (B2)--V 4.337071 10.346335 135 (A1)--V 4.398380 10.350580 136 (B2)--V 4.475618 10.361995 137 (A1)--V 4.577386 10.489429 Total kinetic energy from orbitals= 2.735375203250D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114021/Gau-10109.EIn" output file "/scratch/webmo-13362/114021/Gau-10109.EOu" message file "/scratch/webmo-13362/114021/Gau-10109.EMs" fchk file "/scratch/webmo-13362/114021/Gau-10109.EFC" mat. el file "/scratch/webmo-13362/114021/Gau-10109.EUF" Writing Wrt12E file "/scratch/webmo-13362/114021/Gau-10109.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 9453 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H16 heptane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.16980 2 C 1 s Val( 2s) 1.10621 -0.17612 3 C 1 s Ryd( 3s) 0.00028 1.28060 4 C 1 s Ryd( 4s) 0.00003 4.25514 5 C 1 px Val( 2p) 1.23606 -0.07068 6 C 1 px Ryd( 3p) 0.00103 0.65683 7 C 1 py Val( 2p) 1.13382 -0.05259 8 C 1 py Ryd( 3p) 0.00136 0.63505 9 C 1 pz Val( 2p) 1.18944 -0.06180 10 C 1 pz Ryd( 3p) 0.00119 0.64179 11 C 1 dxy Ryd( 3d) 0.00009 1.82205 12 C 1 dxz Ryd( 3d) 0.00162 2.18657 13 C 1 dyz Ryd( 3d) 0.00111 2.21771 14 C 1 dx2y2 Ryd( 3d) 0.00132 2.20661 15 C 1 dz2 Ryd( 3d) 0.00010 1.80759 16 C 2 s Cor( 1s) 2.00000 -10.17576 17 C 2 s Val( 2s) 1.04026 -0.15243 18 C 2 s Ryd( 3s) 0.00074 1.39315 19 C 2 s Ryd( 4s) 0.00004 4.33434 20 C 2 px Val( 2p) 1.23366 -0.06822 21 C 2 px Ryd( 3p) 0.00270 0.81306 22 C 2 py Val( 2p) 1.02920 -0.03157 23 C 2 py Ryd( 3p) 0.00147 0.68969 24 C 2 pz Val( 2p) 1.14060 -0.05151 25 C 2 pz Ryd( 3p) 0.00099 0.65457 26 C 2 dxy Ryd( 3d) 0.00020 1.88082 27 C 2 dxz Ryd( 3d) 0.00179 2.20526 28 C 2 dyz Ryd( 3d) 0.00077 2.27966 29 C 2 dx2y2 Ryd( 3d) 0.00119 2.24802 30 C 2 dz2 Ryd( 3d) 0.00017 1.87212 31 C 3 s Cor( 1s) 2.00000 -10.17350 32 C 3 s Val( 2s) 1.03613 -0.14717 33 C 3 s Ryd( 3s) 0.00086 1.42668 34 C 3 s Ryd( 4s) 0.00004 4.32644 35 C 3 px Val( 2p) 1.23294 -0.06900 36 C 3 px Ryd( 3p) 0.00285 0.85875 37 C 3 py Val( 2p) 1.03126 -0.03056 38 C 3 py Ryd( 3p) 0.00216 0.75913 39 C 3 pz Val( 2p) 1.14114 -0.05060 40 C 3 pz Ryd( 3p) 0.00125 0.68666 41 C 3 dxy Ryd( 3d) 0.00020 1.89241 42 C 3 dxz Ryd( 3d) 0.00181 2.20501 43 C 3 dyz Ryd( 3d) 0.00078 2.28875 44 C 3 dx2y2 Ryd( 3d) 0.00117 2.26657 45 C 3 dz2 Ryd( 3d) 0.00018 1.87719 46 C 4 s Cor( 1s) 2.00000 -10.17358 47 C 4 s Val( 2s) 1.03410 -0.14596 48 C 4 s Ryd( 3s) 0.00082 1.44594 49 C 4 s Ryd( 4s) 0.00004 4.33087 50 C 4 px Val( 2p) 1.23313 -0.06922 51 C 4 px Ryd( 3p) 0.00295 0.86927 52 C 4 py Val( 2p) 1.03104 -0.02971 53 C 4 py Ryd( 3p) 0.00202 0.76700 54 C 4 pz Val( 2p) 1.14125 -0.05050 55 C 4 pz Ryd( 3p) 0.00127 0.69076 56 C 4 dxy Ryd( 3d) 0.00020 1.89584 57 C 4 dxz Ryd( 3d) 0.00180 2.20547 58 C 4 dyz Ryd( 3d) 0.00076 2.29585 59 C 4 dx2y2 Ryd( 3d) 0.00117 2.27348 60 C 4 dz2 Ryd( 3d) 0.00018 1.87862 61 C 5 s Cor( 1s) 2.00000 -10.17350 62 C 5 s Val( 2s) 1.03613 -0.14717 63 C 5 s Ryd( 3s) 0.00086 1.42668 64 C 5 s Ryd( 4s) 0.00004 4.32644 65 C 5 px Val( 2p) 1.23294 -0.06900 66 C 5 px Ryd( 3p) 0.00285 0.85875 67 C 5 py Val( 2p) 1.03126 -0.03056 68 C 5 py Ryd( 3p) 0.00216 0.75913 69 C 5 pz Val( 2p) 1.14114 -0.05060 70 C 5 pz Ryd( 3p) 0.00125 0.68666 71 C 5 dxy Ryd( 3d) 0.00020 1.89241 72 C 5 dxz Ryd( 3d) 0.00181 2.20501 73 C 5 dyz Ryd( 3d) 0.00078 2.28875 74 C 5 dx2y2 Ryd( 3d) 0.00117 2.26657 75 C 5 dz2 Ryd( 3d) 0.00018 1.87719 76 C 6 s Cor( 1s) 2.00000 -10.17576 77 C 6 s Val( 2s) 1.04026 -0.15243 78 C 6 s Ryd( 3s) 0.00074 1.39315 79 C 6 s Ryd( 4s) 0.00004 4.33434 80 C 6 px Val( 2p) 1.23366 -0.06822 81 C 6 px Ryd( 3p) 0.00270 0.81306 82 C 6 py Val( 2p) 1.02920 -0.03157 83 C 6 py Ryd( 3p) 0.00147 0.68969 84 C 6 pz Val( 2p) 1.14060 -0.05151 85 C 6 pz Ryd( 3p) 0.00099 0.65457 86 C 6 dxy Ryd( 3d) 0.00020 1.88082 87 C 6 dxz Ryd( 3d) 0.00179 2.20526 88 C 6 dyz Ryd( 3d) 0.00077 2.27966 89 C 6 dx2y2 Ryd( 3d) 0.00119 2.24802 90 C 6 dz2 Ryd( 3d) 0.00017 1.87212 91 C 7 s Cor( 1s) 2.00000 -10.16980 92 C 7 s Val( 2s) 1.10621 -0.17612 93 C 7 s Ryd( 3s) 0.00028 1.28060 94 C 7 s Ryd( 4s) 0.00003 4.25514 95 C 7 px Val( 2p) 1.23606 -0.07068 96 C 7 px Ryd( 3p) 0.00103 0.65683 97 C 7 py Val( 2p) 1.13382 -0.05259 98 C 7 py Ryd( 3p) 0.00136 0.63505 99 C 7 pz Val( 2p) 1.18944 -0.06180 100 C 7 pz Ryd( 3p) 0.00119 0.64179 101 C 7 dxy Ryd( 3d) 0.00009 1.82205 102 C 7 dxz Ryd( 3d) 0.00162 2.18657 103 C 7 dyz Ryd( 3d) 0.00111 2.21771 104 C 7 dx2y2 Ryd( 3d) 0.00132 2.20661 105 C 7 dz2 Ryd( 3d) 0.00010 1.80759 106 H 8 s Val( 1s) 0.76719 0.10853 107 H 8 s Ryd( 2s) 0.00080 0.66233 108 H 9 s Val( 1s) 0.77472 0.10392 109 H 9 s Ryd( 2s) 0.00106 0.67560 110 H 10 s Val( 1s) 0.77472 0.10392 111 H 10 s Ryd( 2s) 0.00106 0.67560 112 H 11 s Val( 1s) 0.77224 0.10705 113 H 11 s Ryd( 2s) 0.00163 0.68277 114 H 12 s Val( 1s) 0.77224 0.10705 115 H 12 s Ryd( 2s) 0.00163 0.68277 116 H 13 s Val( 1s) 0.77409 0.10453 117 H 13 s Ryd( 2s) 0.00175 0.69371 118 H 14 s Val( 1s) 0.77409 0.10453 119 H 14 s Ryd( 2s) 0.00175 0.69371 120 H 15 s Val( 1s) 0.77377 0.10456 121 H 15 s Ryd( 2s) 0.00173 0.69534 122 H 16 s Val( 1s) 0.77377 0.10456 123 H 16 s Ryd( 2s) 0.00173 0.69534 124 H 17 s Val( 1s) 0.77409 0.10453 125 H 17 s Ryd( 2s) 0.00175 0.69371 126 H 18 s Val( 1s) 0.77409 0.10453 127 H 18 s Ryd( 2s) 0.00175 0.69371 128 H 19 s Val( 1s) 0.77224 0.10705 129 H 19 s Ryd( 2s) 0.00163 0.68277 130 H 20 s Val( 1s) 0.77224 0.10705 131 H 20 s Ryd( 2s) 0.00163 0.68277 132 H 21 s Val( 1s) 0.76719 0.10853 133 H 21 s Ryd( 2s) 0.00080 0.66233 134 H 22 s Val( 1s) 0.77472 0.10392 135 H 22 s Ryd( 2s) 0.00106 0.67560 136 H 23 s Val( 1s) 0.77472 0.10392 137 H 23 s Ryd( 2s) 0.00106 0.67560 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67365 2.00000 4.66553 0.00813 6.67365 C 2 -0.45378 2.00000 4.44372 0.01006 6.45378 C 3 -0.45276 2.00000 4.44148 0.01129 6.45276 C 4 -0.45071 2.00000 4.43951 0.01121 6.45071 C 5 -0.45276 2.00000 4.44148 0.01129 6.45276 C 6 -0.45378 2.00000 4.44372 0.01006 6.45378 C 7 -0.67365 2.00000 4.66553 0.00813 6.67365 H 8 0.23202 0.00000 0.76719 0.00080 0.76798 H 9 0.22422 0.00000 0.77472 0.00106 0.77578 H 10 0.22422 0.00000 0.77472 0.00106 0.77578 H 11 0.22613 0.00000 0.77224 0.00163 0.77387 H 12 0.22613 0.00000 0.77224 0.00163 0.77387 H 13 0.22416 0.00000 0.77409 0.00175 0.77584 H 14 0.22416 0.00000 0.77409 0.00175 0.77584 H 15 0.22450 0.00000 0.77377 0.00173 0.77550 H 16 0.22450 0.00000 0.77377 0.00173 0.77550 H 17 0.22416 0.00000 0.77409 0.00175 0.77584 H 18 0.22416 0.00000 0.77409 0.00175 0.77584 H 19 0.22613 0.00000 0.77224 0.00163 0.77387 H 20 0.22613 0.00000 0.77224 0.00163 0.77387 H 21 0.23202 0.00000 0.76719 0.00080 0.76798 H 22 0.22422 0.00000 0.77472 0.00106 0.77578 H 23 0.22422 0.00000 0.77472 0.00106 0.77578 ==================================================================== * Total * 0.00000 13.99998 43.90706 0.09296 58.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9999% of 14) Valence 43.90706 ( 99.7888% of 44) Natural Minimal Basis 57.90704 ( 99.8397% of 58) Natural Rydberg Basis 0.09296 ( 0.1603% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.04)2p( 3.40)3p( 0.01) C 3 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 4 [core]2s( 1.03)2p( 3.41)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.40)3p( 0.01) C 7 [core]2s( 1.11)2p( 3.56) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.77) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.77) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.77) H 17 1s( 0.77) H 18 1s( 0.77) H 19 1s( 0.77) H 20 1s( 0.77) H 21 1s( 0.77) H 22 1s( 0.77) H 23 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 57.68248 0.31752 7 22 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 43.68250 ( 99.278% of 44) ================== ============================= Total Lewis 57.68248 ( 99.453% of 58) ----------------------------------------------------- Valence non-Lewis 0.25351 ( 0.437% of 58) Rydberg non-Lewis 0.06401 ( 0.110% of 58) ================== ============================= Total non-Lewis 0.31752 ( 0.547% of 58) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99068) BD ( 1) C 1- C 2 ( 49.72%) 0.7051* C 1 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0100 -0.0029 0.0000 0.0000 -0.7010 0.0004 0.4683 0.0120 0.0000 0.0000 -0.0180 -0.0137 -0.0010 ( 50.28%) 0.7091* C 2 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0000 0.5220 -0.0139 -0.0013 0.0000 0.0000 0.7069 0.0139 -0.4762 0.0065 0.0000 0.0000 -0.0180 -0.0130 0.0000 9. (1.99063) BD ( 1) C 1- H 21 ( 61.61%) 0.7849* C 1 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0009 0.0009 0.0000 0.0000 0.7110 0.0021 0.5044 -0.0124 0.0000 0.0000 0.0242 -0.0170 0.0005 ( 38.39%) 0.6196* H 21 s(100.00%) 1.0000 0.0004 10. (1.99122) BD ( 1) C 1- H 22 ( 61.34%) 0.7832* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0038 0.0009 0.7067 -0.0044 0.0297 0.0141 -0.5123 -0.0028 0.0009 -0.0246 -0.0010 0.0168 0.0003 ( 38.66%) 0.6218* H 22 s(100.00%) 1.0000 0.0013 11. (1.99122) BD ( 1) C 1- H 23 ( 61.34%) 0.7832* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0038 0.0009 -0.7067 0.0044 0.0297 0.0141 -0.5123 -0.0028 -0.0009 0.0246 -0.0010 0.0168 0.0003 ( 38.66%) 0.6218* H 23 s(100.00%) 1.0000 0.0013 12. (1.98528) BD ( 1) C 2- C 3 ( 49.84%) 0.7060* C 2 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5259 -0.0084 -0.0015 0.0000 0.0000 -0.7067 -0.0036 -0.4727 -0.0016 0.0000 0.0000 0.0179 -0.0132 -0.0004 ( 50.16%) 0.7082* C 3 s( 27.69%)p 2.61( 72.26%)d 0.00( 0.05%) 0.0000 0.5261 -0.0107 -0.0019 0.0000 0.0000 0.7069 0.0042 0.4720 -0.0005 0.0000 0.0000 0.0179 -0.0130 -0.0005 13. (1.98168) BD ( 1) C 2- H 19 ( 61.48%) 0.7841* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 0.7065 -0.0131 0.0026 0.0051 0.5236 0.0048 -0.0001 0.0250 0.0000 0.0167 0.0006 ( 38.52%) 0.6206* H 19 s(100.00%) 1.0000 0.0027 14. (1.98168) BD ( 1) C 2- H 20 ( 61.48%) 0.7841* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 -0.7065 0.0131 0.0026 0.0051 0.5236 0.0048 0.0001 -0.0250 0.0000 0.0167 0.0006 ( 38.52%) 0.6206* H 20 s(100.00%) 1.0000 0.0027 15. (1.98445) BD ( 1) C 3- C 4 ( 49.96%) 0.7069* C 3 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0000 0.5265 -0.0112 -0.0016 0.0000 0.0000 -0.7068 -0.0028 0.4718 0.0006 0.0000 0.0000 -0.0180 -0.0131 -0.0004 ( 50.04%) 0.7074* C 4 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0000 0.5265 -0.0110 -0.0016 0.0000 0.0000 0.7069 0.0031 -0.4717 -0.0002 0.0000 0.0000 -0.0178 -0.0130 -0.0004 16. (1.98150) BD ( 1) C 3- H 17 ( 61.42%) 0.7837* C 3 s( 22.30%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 0.4722 0.0093 0.0016 -0.7066 0.0114 0.0002 0.0005 -0.5260 -0.0059 0.0000 0.0251 0.0000 0.0166 0.0007 ( 38.58%) 0.6212* H 17 s(100.00%) 1.0000 0.0031 17. (1.98150) BD ( 1) C 3- H 18 ( 61.42%) 0.7837* C 3 s( 22.30%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 0.4722 0.0093 0.0016 0.7066 -0.0114 0.0002 0.0005 -0.5260 -0.0059 0.0000 -0.0251 0.0000 0.0166 0.0007 ( 38.58%) 0.6212* H 18 s(100.00%) 1.0000 0.0031 18. (1.98445) BD ( 1) C 4- C 5 ( 50.04%) 0.7074* C 4 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0000 0.5265 -0.0110 -0.0016 0.0000 0.0000 -0.7069 -0.0031 -0.4717 -0.0002 0.0000 0.0000 0.0178 -0.0130 -0.0004 ( 49.96%) 0.7069* C 5 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0000 0.5265 -0.0112 -0.0016 0.0000 0.0000 0.7068 0.0028 0.4718 0.0006 0.0000 0.0000 0.0180 -0.0131 -0.0004 19. (1.98139) BD ( 1) C 4- H 15 ( 61.43%) 0.7838* C 4 s( 22.29%)p 3.48( 77.62%)d 0.00( 0.09%) 0.0000 0.4720 0.0095 0.0015 0.7066 -0.0114 0.0000 0.0000 0.5261 0.0060 0.0000 0.0251 0.0000 0.0165 0.0007 ( 38.57%) 0.6211* H 15 s(100.00%) 1.0000 0.0031 20. (1.98139) BD ( 1) C 4- H 16 ( 61.43%) 0.7838* C 4 s( 22.29%)p 3.48( 77.62%)d 0.00( 0.09%) 0.0000 0.4720 0.0095 0.0015 -0.7066 0.0114 0.0000 0.0000 0.5261 0.0060 0.0000 -0.0251 0.0000 0.0165 0.0007 ( 38.57%) 0.6211* H 16 s(100.00%) 1.0000 0.0031 21. (1.98528) BD ( 1) C 5- C 6 ( 50.16%) 0.7082* C 5 s( 27.69%)p 2.61( 72.26%)d 0.00( 0.05%) 0.0000 0.5261 -0.0107 -0.0019 0.0000 0.0000 -0.7069 -0.0042 0.4720 -0.0005 0.0000 0.0000 -0.0179 -0.0130 -0.0005 ( 49.84%) 0.7060* C 6 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5259 -0.0084 -0.0015 0.0000 0.0000 0.7067 0.0036 -0.4727 -0.0016 0.0000 0.0000 -0.0179 -0.0132 -0.0004 22. (1.98150) BD ( 1) C 5- H 13 ( 61.42%) 0.7837* C 5 s( 22.30%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 0.4722 0.0093 0.0016 -0.7066 0.0114 -0.0002 -0.0005 -0.5260 -0.0059 0.0000 0.0251 0.0000 0.0166 0.0007 ( 38.58%) 0.6212* H 13 s(100.00%) 1.0000 0.0031 23. (1.98150) BD ( 1) C 5- H 14 ( 61.42%) 0.7837* C 5 s( 22.30%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 0.4722 0.0093 0.0016 0.7066 -0.0114 -0.0002 -0.0005 -0.5260 -0.0059 0.0000 -0.0251 0.0000 0.0166 0.0007 ( 38.58%) 0.6212* H 14 s(100.00%) 1.0000 0.0031 24. (1.99068) BD ( 1) C 6- C 7 ( 50.28%) 0.7091* C 6 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0000 0.5220 -0.0139 -0.0013 0.0000 0.0000 -0.7069 -0.0139 -0.4762 0.0065 0.0000 0.0000 0.0180 -0.0130 0.0000 ( 49.72%) 0.7051* C 7 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0100 -0.0029 0.0000 0.0000 0.7010 -0.0004 0.4683 0.0120 0.0000 0.0000 0.0180 -0.0137 -0.0010 25. (1.98168) BD ( 1) C 6- H 11 ( 61.48%) 0.7841* C 6 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 0.7065 -0.0131 -0.0026 -0.0051 0.5236 0.0048 0.0001 0.0250 0.0000 0.0167 0.0006 ( 38.52%) 0.6206* H 11 s(100.00%) 1.0000 0.0027 26. (1.98168) BD ( 1) C 6- H 12 ( 61.48%) 0.7841* C 6 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 -0.7065 0.0131 -0.0026 -0.0051 0.5236 0.0048 -0.0001 -0.0250 0.0000 0.0167 0.0006 ( 38.52%) 0.6206* H 12 s(100.00%) 1.0000 0.0027 27. (1.99063) BD ( 1) C 7- H 8 ( 61.61%) 0.7849* C 7 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0009 0.0009 0.0000 0.0000 -0.7110 -0.0021 0.5044 -0.0124 0.0000 0.0000 -0.0242 -0.0170 0.0005 ( 38.39%) 0.6196* H 8 s(100.00%) 1.0000 0.0004 28. (1.99122) BD ( 1) C 7- H 9 ( 61.34%) 0.7832* C 7 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0038 0.0009 -0.7067 0.0044 -0.0297 -0.0141 -0.5123 -0.0028 0.0009 0.0246 0.0010 0.0168 0.0003 ( 38.66%) 0.6218* H 9 s(100.00%) 1.0000 0.0013 29. (1.99122) BD ( 1) C 7- H 10 ( 61.34%) 0.7832* C 7 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0038 0.0009 0.7067 -0.0044 -0.0297 -0.0141 -0.5123 -0.0028 -0.0009 -0.0246 0.0010 0.0168 0.0003 ( 38.66%) 0.6218* H 10 s(100.00%) 1.0000 0.0013 ---------------- non-Lewis ---------------------------------------------------- 30. (0.00608) BD*( 1) C 1- C 2 ( 50.28%) 0.7091* C 1 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0100 -0.0029 0.0000 0.0000 -0.7010 0.0004 0.4683 0.0120 0.0000 0.0000 -0.0180 -0.0137 -0.0010 ( 49.72%) -0.7051* C 2 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0000 0.5220 -0.0139 -0.0013 0.0000 0.0000 0.7069 0.0139 -0.4762 0.0065 0.0000 0.0000 -0.0180 -0.0130 0.0000 31. (0.00495) BD*( 1) C 1- H 21 ( 38.39%) 0.6196* C 1 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0009 -0.0009 0.0000 0.0000 -0.7110 -0.0021 -0.5044 0.0124 0.0000 0.0000 -0.0242 0.0170 -0.0005 ( 61.61%) -0.7849* H 21 s(100.00%) -1.0000 -0.0004 32. (0.00799) BD*( 1) C 1- H 22 ( 38.66%) 0.6218* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0038 -0.0009 -0.7067 0.0044 -0.0297 -0.0141 0.5123 0.0028 -0.0009 0.0246 0.0010 -0.0168 -0.0003 ( 61.34%) -0.7832* H 22 s(100.00%) -1.0000 -0.0013 33. (0.00799) BD*( 1) C 1- H 23 ( 38.66%) 0.6218* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0038 -0.0009 0.7067 -0.0044 -0.0297 -0.0141 0.5123 0.0028 0.0009 -0.0246 0.0010 -0.0168 -0.0003 ( 61.34%) -0.7832* H 23 s(100.00%) -1.0000 -0.0013 34. (0.01297) BD*( 1) C 2- C 3 ( 50.16%) 0.7082* C 2 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5259 -0.0084 -0.0015 0.0000 0.0000 -0.7067 -0.0036 -0.4727 -0.0016 0.0000 0.0000 0.0179 -0.0132 -0.0004 ( 49.84%) -0.7060* C 3 s( 27.69%)p 2.61( 72.26%)d 0.00( 0.05%) 0.0000 0.5261 -0.0107 -0.0019 0.0000 0.0000 0.7069 0.0042 0.4720 -0.0005 0.0000 0.0000 0.0179 -0.0130 -0.0005 35. (0.01453) BD*( 1) C 2- H 19 ( 38.52%) 0.6206* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 -0.7065 0.0131 -0.0026 -0.0051 -0.5236 -0.0048 0.0001 -0.0250 0.0000 -0.0167 -0.0006 ( 61.48%) -0.7841* H 19 s(100.00%) -1.0000 -0.0027 36. (0.01453) BD*( 1) C 2- H 20 ( 38.52%) 0.6206* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 0.7065 -0.0131 -0.0026 -0.0051 -0.5236 -0.0048 -0.0001 0.0250 0.0000 -0.0167 -0.0006 ( 61.48%) -0.7841* H 20 s(100.00%) -1.0000 -0.0027 37. (0.01116) BD*( 1) C 3- C 4 ( 50.04%) 0.7074* C 3 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0000 0.5265 -0.0112 -0.0016 0.0000 0.0000 -0.7068 -0.0028 0.4718 0.0006 0.0000 0.0000 -0.0180 -0.0131 -0.0004 ( 49.96%) -0.7069* C 4 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0000 0.5265 -0.0110 -0.0016 0.0000 0.0000 0.7069 0.0031 -0.4717 -0.0002 0.0000 0.0000 -0.0178 -0.0130 -0.0004 38. (0.01552) BD*( 1) C 3- H 17 ( 38.58%) 0.6212* C 3 s( 22.30%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 -0.4722 -0.0093 -0.0016 0.7066 -0.0114 -0.0002 -0.0005 0.5260 0.0059 0.0000 -0.0251 0.0000 -0.0166 -0.0007 ( 61.42%) -0.7837* H 17 s(100.00%) -1.0000 -0.0031 39. (0.01552) BD*( 1) C 3- H 18 ( 38.58%) 0.6212* C 3 s( 22.30%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 -0.4722 -0.0093 -0.0016 -0.7066 0.0114 -0.0002 -0.0005 0.5260 0.0059 0.0000 0.0251 0.0000 -0.0166 -0.0007 ( 61.42%) -0.7837* H 18 s(100.00%) -1.0000 -0.0031 40. (0.01116) BD*( 1) C 4- C 5 ( 49.96%) 0.7069* C 4 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0000 -0.5265 0.0110 0.0016 0.0000 0.0000 0.7069 0.0031 0.4717 0.0002 0.0000 0.0000 -0.0178 0.0130 0.0004 ( 50.04%) -0.7074* C 5 s( 27.73%)p 2.60( 72.22%)d 0.00( 0.05%) 0.0000 -0.5265 0.0112 0.0016 0.0000 0.0000 -0.7068 -0.0028 -0.4718 -0.0006 0.0000 0.0000 -0.0180 0.0131 0.0004 41. (0.01550) BD*( 1) C 4- H 15 ( 38.57%) 0.6211* C 4 s( 22.29%)p 3.48( 77.62%)d 0.00( 0.09%) 0.0000 -0.4720 -0.0095 -0.0015 -0.7066 0.0114 0.0000 0.0000 -0.5261 -0.0060 0.0000 -0.0251 0.0000 -0.0165 -0.0007 ( 61.43%) -0.7838* H 15 s(100.00%) -1.0000 -0.0031 42. (0.01550) BD*( 1) C 4- H 16 ( 38.57%) 0.6211* C 4 s( 22.29%)p 3.48( 77.62%)d 0.00( 0.09%) 0.0000 -0.4720 -0.0095 -0.0015 0.7066 -0.0114 0.0000 0.0000 -0.5261 -0.0060 0.0000 0.0251 0.0000 -0.0165 -0.0007 ( 61.43%) -0.7838* H 16 s(100.00%) -1.0000 -0.0031 43. (0.01297) BD*( 1) C 5- C 6 ( 49.84%) 0.7060* C 5 s( 27.69%)p 2.61( 72.26%)d 0.00( 0.05%) 0.0000 -0.5261 0.0107 0.0019 0.0000 0.0000 0.7069 0.0042 -0.4720 0.0005 0.0000 0.0000 0.0179 0.0130 0.0005 ( 50.16%) -0.7082* C 6 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 -0.5259 0.0084 0.0015 0.0000 0.0000 -0.7067 -0.0036 0.4727 0.0016 0.0000 0.0000 0.0179 0.0132 0.0004 44. (0.01552) BD*( 1) C 5- H 13 ( 38.58%) 0.6212* C 5 s( 22.30%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 -0.4722 -0.0093 -0.0016 0.7066 -0.0114 0.0002 0.0005 0.5260 0.0059 0.0000 -0.0251 0.0000 -0.0166 -0.0007 ( 61.42%) -0.7837* H 13 s(100.00%) -1.0000 -0.0031 45. (0.01552) BD*( 1) C 5- H 14 ( 38.58%) 0.6212* C 5 s( 22.30%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 -0.4722 -0.0093 -0.0016 -0.7066 0.0114 0.0002 0.0005 0.5260 0.0059 0.0000 0.0251 0.0000 -0.0166 -0.0007 ( 61.42%) -0.7837* H 14 s(100.00%) -1.0000 -0.0031 46. (0.00608) BD*( 1) C 6- C 7 ( 49.72%) 0.7051* C 6 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0000 -0.5220 0.0139 0.0013 0.0000 0.0000 0.7069 0.0139 0.4762 -0.0065 0.0000 0.0000 -0.0180 0.0130 0.0000 ( 50.28%) -0.7091* C 7 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 -0.5371 0.0100 0.0029 0.0000 0.0000 -0.7010 0.0004 -0.4683 -0.0120 0.0000 0.0000 -0.0180 0.0137 0.0010 47. (0.01453) BD*( 1) C 6- H 11 ( 38.52%) 0.6206* C 6 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 -0.7065 0.0131 0.0026 0.0051 -0.5236 -0.0048 -0.0001 -0.0250 0.0000 -0.0167 -0.0006 ( 61.48%) -0.7841* H 11 s(100.00%) -1.0000 -0.0027 48. (0.01453) BD*( 1) C 6- H 12 ( 38.52%) 0.6206* C 6 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 0.7065 -0.0131 0.0026 0.0051 -0.5236 -0.0048 0.0001 0.0250 0.0000 -0.0167 -0.0006 ( 61.48%) -0.7841* H 12 s(100.00%) -1.0000 -0.0027 49. (0.00495) BD*( 1) C 7- H 8 ( 38.39%) 0.6196* C 7 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0009 -0.0009 0.0000 0.0000 0.7110 0.0021 -0.5044 0.0124 0.0000 0.0000 0.0242 0.0170 -0.0005 ( 61.61%) -0.7849* H 8 s(100.00%) -1.0000 -0.0004 50. (0.00799) BD*( 1) C 7- H 9 ( 38.66%) 0.6218* C 7 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0038 -0.0009 0.7067 -0.0044 0.0297 0.0141 0.5123 0.0028 -0.0009 -0.0246 -0.0010 -0.0168 -0.0003 ( 61.34%) -0.7832* H 9 s(100.00%) -1.0000 -0.0013 51. (0.00799) BD*( 1) C 7- H 10 ( 38.66%) 0.6218* C 7 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0038 -0.0009 -0.7067 0.0044 0.0297 0.0141 0.5123 0.0028 0.0009 0.0246 -0.0010 -0.0168 -0.0003 ( 61.34%) -0.7832* H 10 s(100.00%) -1.0000 -0.0013 52. (0.00196) RY ( 1) C 1 s( 1.80%)p47.69( 85.86%)d 6.86( 12.34%) 0.0000 -0.0083 0.1334 -0.0124 0.0000 0.0000 0.0142 0.6666 0.0166 0.6432 0.0000 0.0000 -0.1767 0.2225 0.2067 53. (0.00127) RY ( 2) C 1 s( 0.00%)p 1.00( 79.26%)d 0.26( 20.74%) 0.0000 0.0000 0.0000 0.0000 0.0191 0.8901 0.0000 0.0000 0.0000 0.0000 -0.2521 0.3792 0.0000 0.0000 0.0000 54. (0.00014) RY ( 3) C 1 s( 77.34%)p 0.10( 8.08%)d 0.19( 14.57%) 0.0000 0.0047 0.8144 -0.3319 0.0000 0.0000 0.0000 -0.2045 -0.0065 0.1974 0.0000 0.0000 -0.0614 -0.2960 -0.2331 55. (0.00008) RY ( 4) C 1 s( 11.91%)p 7.26( 86.46%)d 0.14( 1.63%) 56. (0.00001) RY ( 5) C 1 s( 0.00%)p 1.00( 5.95%)d15.80( 94.05%) 57. (0.00000) RY ( 6) C 1 s( 13.59%)p 0.77( 10.44%)d 5.59( 75.97%) 58. (0.00000) RY ( 7) C 1 s( 26.12%)p 0.00( 0.09%)d 2.83( 73.79%) 59. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 60. (0.00000) RY ( 9) C 1 s( 2.38%)p 1.66( 3.95%)d39.37( 93.67%) 61. (0.00000) RY (10) C 1 s( 66.87%)p 0.08( 5.30%)d 0.42( 27.83%) 62. (0.00279) RY ( 1) C 2 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0300 0.9327 0.0000 0.0000 0.0000 0.0000 0.0012 -0.3593 0.0000 0.0000 0.0000 63. (0.00185) RY ( 2) C 2 s( 9.72%)p 8.10( 78.75%)d 1.19( 11.53%) 0.0000 -0.0021 0.3081 -0.0480 0.0000 0.0000 0.0000 0.6504 -0.0118 -0.6036 0.0000 0.0000 0.1379 0.2227 0.2161 64. (0.00082) RY ( 3) C 2 s( 5.67%)p12.59( 71.45%)d 4.03( 22.88%) 0.0000 0.0104 0.2357 -0.0327 0.0000 0.0000 0.0053 -0.6931 -0.0121 -0.4836 0.0000 0.0000 -0.2719 0.2914 0.2646 65. (0.00020) RY ( 4) C 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0095 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0214 0.0000 0.0000 0.0000 66. (0.00014) RY ( 5) C 2 s( 37.85%)p 0.16( 5.95%)d 1.48( 56.20%) 0.0000 -0.0050 -0.4313 0.4387 0.0000 0.0000 -0.0040 0.0903 -0.0118 0.2262 0.0000 0.0000 0.0164 0.6170 0.4255 67. (0.00005) RY ( 6) C 2 s( 11.81%)p 1.63( 19.30%)d 5.84( 68.90%) 68. (0.00003) RY ( 7) C 2 s( 57.64%)p 0.32( 18.21%)d 0.42( 24.15%) 69. (0.00000) RY ( 8) C 2 s( 42.09%)p 0.15( 6.26%)d 1.23( 51.65%) 70. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 13.02%)d 6.68( 86.98%) 71. (0.00000) RY (10) C 2 s( 35.18%)p 0.01( 0.27%)d 1.83( 64.54%) 72. (0.00304) RY ( 1) C 3 s( 0.00%)p 1.00( 87.89%)d 0.14( 12.11%) 0.0000 0.0000 0.0000 0.0000 0.0275 0.9371 0.0000 0.0000 0.0000 0.0000 -0.0010 0.3480 0.0000 0.0000 0.0000 73. (0.00227) RY ( 2) C 3 s( 1.54%)p60.12( 92.78%)d 3.68( 5.67%) 0.0000 0.0022 0.1234 -0.0146 0.0000 0.0000 -0.0010 -0.9510 0.0031 0.1531 0.0000 0.0000 0.2289 0.0481 0.0448 74. (0.00176) RY ( 3) C 3 s( 19.90%)p 3.27( 64.99%)d 0.76( 15.11%) 0.0000 0.0047 0.4429 -0.0533 0.0000 0.0000 0.0008 0.1987 0.0124 0.7812 0.0000 0.0000 -0.0502 0.2768 0.2683 75. (0.00020) RY ( 4) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0032 0.0000 0.0000 0.0000 0.0000 0.9999 0.0115 0.0000 0.0000 0.0000 76. (0.00017) RY ( 5) C 3 s( 34.86%)p 0.03( 1.00%)d 1.84( 64.14%) 0.0000 0.0030 0.4680 -0.3599 0.0000 0.0000 0.0001 0.0235 -0.0117 0.0966 0.0000 0.0000 -0.0128 -0.6283 -0.4964 77. (0.00005) RY ( 6) C 3 s( 57.74%)p 0.55( 31.48%)d 0.19( 10.78%) 78. (0.00001) RY ( 7) C 3 s( 2.31%)p 2.34( 5.40%)d39.97( 92.29%) 79. (0.00001) RY ( 8) C 3 s( 49.87%)p 0.09( 4.29%)d 0.92( 45.85%) 80. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 12.23%)d 7.17( 87.77%) 81. (0.00000) RY (10) C 3 s( 33.75%)p 0.01( 0.26%)d 1.96( 66.00%) 82. (0.00314) RY ( 1) C 4 s( 0.00%)p 1.00( 88.32%)d 0.13( 11.68%) 0.0000 0.0000 0.0000 0.0000 0.0273 0.9394 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3418 0.0000 0.0000 0.0000 83. (0.00211) RY ( 2) C 4 s( 0.00%)p 1.00( 94.50%)d 0.06( 5.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.9721 0.0000 0.0000 0.0000 0.0000 0.2346 0.0000 0.0000 84. (0.00174) RY ( 3) C 4 s( 18.00%)p 3.67( 66.13%)d 0.88( 15.87%) 0.0000 0.0049 0.4204 -0.0572 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.8131 0.0000 0.0000 0.0000 0.2856 0.2777 85. (0.00020) RY ( 4) C 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 86. (0.00016) RY ( 5) C 4 s( 36.57%)p 0.03( 1.23%)d 1.70( 62.20%) 0.0000 0.0030 0.4809 -0.3667 0.0000 0.0000 0.0000 0.0000 0.0109 -0.1103 0.0000 0.0000 0.0000 -0.6153 -0.4934 87. (0.00006) RY ( 6) C 4 s( 60.15%)p 0.47( 28.54%)d 0.19( 11.32%) 88. (0.00001) RY ( 7) C 4 s( 0.00%)p 1.00( 5.57%)d16.96( 94.43%) 89. (0.00000) RY ( 8) C 4 s( 53.18%)p 0.08( 4.08%)d 0.80( 42.75%) 90. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 11.81%)d 7.47( 88.19%) 91. (0.00000) RY (10) C 4 s( 32.06%)p 0.00( 0.16%)d 2.11( 67.78%) 92. (0.00304) RY ( 1) C 5 s( 0.00%)p 1.00( 87.89%)d 0.14( 12.11%) 0.0000 0.0000 0.0000 0.0000 0.0275 0.9371 0.0000 0.0000 0.0000 0.0000 0.0010 0.3480 0.0000 0.0000 0.0000 93. (0.00227) RY ( 2) C 5 s( 1.54%)p60.12( 92.78%)d 3.68( 5.67%) 0.0000 0.0022 0.1234 -0.0146 0.0000 0.0000 0.0010 0.9510 0.0031 0.1531 0.0000 0.0000 -0.2289 0.0481 0.0448 94. (0.00176) RY ( 3) C 5 s( 19.90%)p 3.27( 64.99%)d 0.76( 15.11%) 0.0000 0.0047 0.4429 -0.0533 0.0000 0.0000 -0.0008 -0.1987 0.0124 0.7812 0.0000 0.0000 0.0502 0.2768 0.2683 95. (0.00020) RY ( 4) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0032 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0115 0.0000 0.0000 0.0000 96. (0.00017) RY ( 5) C 5 s( 34.86%)p 0.03( 1.00%)d 1.84( 64.14%) 0.0000 0.0030 0.4680 -0.3599 0.0000 0.0000 -0.0001 -0.0235 -0.0117 0.0966 0.0000 0.0000 0.0128 -0.6283 -0.4964 97. (0.00005) RY ( 6) C 5 s( 57.74%)p 0.55( 31.48%)d 0.19( 10.78%) 98. (0.00001) RY ( 7) C 5 s( 2.31%)p 2.34( 5.40%)d39.97( 92.29%) 99. (0.00001) RY ( 8) C 5 s( 49.87%)p 0.09( 4.29%)d 0.92( 45.85%) 100. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 12.23%)d 7.17( 87.77%) 101. (0.00000) RY (10) C 5 s( 33.75%)p 0.01( 0.26%)d 1.96( 66.00%) 102. (0.00279) RY ( 1) C 6 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0300 0.9327 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.3593 0.0000 0.0000 0.0000 103. (0.00185) RY ( 2) C 6 s( 9.72%)p 8.10( 78.75%)d 1.19( 11.53%) 0.0000 -0.0021 0.3081 -0.0480 0.0000 0.0000 0.0000 -0.6504 -0.0118 -0.6036 0.0000 0.0000 -0.1379 0.2227 0.2161 104. (0.00082) RY ( 3) C 6 s( 5.67%)p12.59( 71.45%)d 4.03( 22.88%) 0.0000 0.0104 0.2357 -0.0327 0.0000 0.0000 -0.0053 0.6931 -0.0121 -0.4836 0.0000 0.0000 0.2719 0.2914 0.2646 105. (0.00020) RY ( 4) C 6 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0095 0.0000 0.0000 0.0000 0.0000 0.9997 0.0214 0.0000 0.0000 0.0000 106. (0.00014) RY ( 5) C 6 s( 37.85%)p 0.16( 5.95%)d 1.48( 56.20%) 0.0000 -0.0050 -0.4313 0.4387 0.0000 0.0000 0.0040 -0.0903 -0.0118 0.2262 0.0000 0.0000 -0.0164 0.6170 0.4255 107. (0.00005) RY ( 6) C 6 s( 11.81%)p 1.63( 19.30%)d 5.84( 68.90%) 108. (0.00003) RY ( 7) C 6 s( 57.64%)p 0.32( 18.21%)d 0.42( 24.15%) 109. (0.00000) RY ( 8) C 6 s( 42.09%)p 0.15( 6.26%)d 1.23( 51.65%) 110. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 13.02%)d 6.68( 86.98%) 111. (0.00000) RY (10) C 6 s( 35.18%)p 0.01( 0.27%)d 1.83( 64.54%) 112. (0.00196) RY ( 1) C 7 s( 1.80%)p47.69( 85.86%)d 6.86( 12.34%) 0.0000 -0.0083 0.1334 -0.0124 0.0000 0.0000 -0.0142 -0.6666 0.0166 0.6432 0.0000 0.0000 0.1767 0.2225 0.2067 113. (0.00127) RY ( 2) C 7 s( 0.00%)p 1.00( 79.26%)d 0.26( 20.74%) 0.0000 0.0000 0.0000 0.0000 0.0191 0.8901 0.0000 0.0000 0.0000 0.0000 0.2521 0.3792 0.0000 0.0000 0.0000 114. (0.00014) RY ( 3) C 7 s( 77.34%)p 0.10( 8.08%)d 0.19( 14.57%) 0.0000 0.0047 0.8144 -0.3319 0.0000 0.0000 0.0000 0.2045 -0.0065 0.1974 0.0000 0.0000 0.0614 -0.2960 -0.2331 115. (0.00008) RY ( 4) C 7 s( 11.91%)p 7.26( 86.46%)d 0.14( 1.63%) 116. (0.00001) RY ( 5) C 7 s( 0.00%)p 1.00( 5.95%)d15.80( 94.05%) 117. (0.00000) RY ( 6) C 7 s( 13.59%)p 0.77( 10.44%)d 5.59( 75.97%) 118. (0.00000) RY ( 7) C 7 s( 26.12%)p 0.00( 0.09%)d 2.83( 73.79%) 119. (0.00000) RY ( 8) C 7 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 120. (0.00000) RY ( 9) C 7 s( 2.38%)p 1.66( 3.95%)d39.37( 93.67%) 121. (0.00000) RY (10) C 7 s( 66.87%)p 0.08( 5.30%)d 0.42( 27.83%) 122. (0.00080) RY ( 1) H 8 s(100.00%) -0.0004 1.0000 123. (0.00107) RY ( 1) H 9 s(100.00%) -0.0013 1.0000 124. (0.00107) RY ( 1) H 10 s(100.00%) -0.0013 1.0000 125. (0.00163) RY ( 1) H 11 s(100.00%) -0.0027 1.0000 126. (0.00163) RY ( 1) H 12 s(100.00%) -0.0027 1.0000 127. (0.00175) RY ( 1) H 13 s(100.00%) -0.0031 1.0000 128. (0.00175) RY ( 1) H 14 s(100.00%) -0.0031 1.0000 129. (0.00174) RY ( 1) H 15 s(100.00%) -0.0031 1.0000 130. (0.00174) RY ( 1) H 16 s(100.00%) -0.0031 1.0000 131. (0.00175) RY ( 1) H 17 s(100.00%) -0.0031 1.0000 132. (0.00175) RY ( 1) H 18 s(100.00%) -0.0031 1.0000 133. (0.00163) RY ( 1) H 19 s(100.00%) -0.0027 1.0000 134. (0.00163) RY ( 1) H 20 s(100.00%) -0.0027 1.0000 135. (0.00080) RY ( 1) H 21 s(100.00%) -0.0004 1.0000 136. (0.00107) RY ( 1) H 22 s(100.00%) -0.0013 1.0000 137. (0.00107) RY ( 1) H 23 s(100.00%) -0.0013 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== None exceeding thresholds SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. BD ( 1) C 1- C 2 37. BD*( 1) C 3- C 4 1.90 0.91 0.037 8. BD ( 1) C 1- C 2 73. RY ( 2) C 3 0.87 1.39 0.031 9. BD ( 1) C 1- H 21 34. BD*( 1) C 2- C 3 2.86 0.86 0.044 9. BD ( 1) C 1- H 21 64. RY ( 3) C 2 0.56 1.50 0.026 10. BD ( 1) C 1- H 22 36. BD*( 1) C 2- H 20 2.45 0.91 0.042 10. BD ( 1) C 1- H 22 62. RY ( 1) C 2 0.57 1.54 0.026 11. BD ( 1) C 1- H 23 35. BD*( 1) C 2- H 19 2.45 0.91 0.042 11. BD ( 1) C 1- H 23 62. RY ( 1) C 2 0.57 1.54 0.026 12. BD ( 1) C 2- C 3 31. BD*( 1) C 1- H 21 1.37 0.96 0.032 12. BD ( 1) C 2- C 3 37. BD*( 1) C 3- C 4 0.51 0.91 0.019 12. BD ( 1) C 2- C 3 40. BD*( 1) C 4- C 5 1.75 0.91 0.036 12. BD ( 1) C 2- C 3 52. RY ( 1) C 1 1.07 1.44 0.035 12. BD ( 1) C 2- C 3 83. RY ( 2) C 4 0.56 1.39 0.025 12. BD ( 1) C 2- C 3 84. RY ( 3) C 4 0.62 1.56 0.028 13. BD ( 1) C 2- H 19 33. BD*( 1) C 1- H 23 2.64 0.91 0.044 13. BD ( 1) C 2- H 19 38. BD*( 1) C 3- H 17 2.61 0.90 0.043 13. BD ( 1) C 2- H 19 53. RY ( 2) C 1 0.55 1.44 0.025 13. BD ( 1) C 2- H 19 72. RY ( 1) C 3 0.63 1.56 0.028 14. BD ( 1) C 2- H 20 32. BD*( 1) C 1- H 22 2.64 0.91 0.044 14. BD ( 1) C 2- H 20 39. BD*( 1) C 3- H 18 2.61 0.90 0.043 14. BD ( 1) C 2- H 20 53. RY ( 2) C 1 0.55 1.44 0.025 14. BD ( 1) C 2- H 20 72. RY ( 1) C 3 0.63 1.56 0.028 15. BD ( 1) C 3- C 4 30. BD*( 1) C 1- C 2 1.78 0.90 0.036 15. BD ( 1) C 3- C 4 40. BD*( 1) C 4- C 5 0.50 0.91 0.019 15. BD ( 1) C 3- C 4 43. BD*( 1) C 5- C 6 1.76 0.90 0.036 15. BD ( 1) C 3- C 4 63. RY ( 2) C 2 1.08 1.49 0.036 15. BD ( 1) C 3- C 4 94. RY ( 3) C 5 0.82 1.57 0.032 16. BD ( 1) C 3- H 17 35. BD*( 1) C 2- H 19 2.55 0.91 0.043 16. BD ( 1) C 3- H 17 41. BD*( 1) C 4- H 15 2.57 0.90 0.043 16. BD ( 1) C 3- H 17 62. RY ( 1) C 2 0.63 1.53 0.028 16. BD ( 1) C 3- H 17 82. RY ( 1) C 4 0.69 1.56 0.029 17. BD ( 1) C 3- H 18 36. BD*( 1) C 2- H 20 2.55 0.91 0.043 17. BD ( 1) C 3- H 18 42. BD*( 1) C 4- H 16 2.57 0.90 0.043 17. BD ( 1) C 3- H 18 62. RY ( 1) C 2 0.63 1.53 0.028 17. BD ( 1) C 3- H 18 82. RY ( 1) C 4 0.69 1.56 0.029 18. BD ( 1) C 4- C 5 34. BD*( 1) C 2- C 3 1.76 0.90 0.036 18. BD ( 1) C 4- C 5 37. BD*( 1) C 3- C 4 0.50 0.91 0.019 18. BD ( 1) C 4- C 5 46. BD*( 1) C 6- C 7 1.78 0.90 0.036 18. BD ( 1) C 4- C 5 74. RY ( 3) C 3 0.82 1.57 0.032 18. BD ( 1) C 4- C 5 103. RY ( 2) C 6 1.08 1.49 0.036 19. BD ( 1) C 4- H 15 38. BD*( 1) C 3- H 17 2.57 0.90 0.043 19. BD ( 1) C 4- H 15 44. BD*( 1) C 5- H 13 2.57 0.90 0.043 19. BD ( 1) C 4- H 15 72. RY ( 1) C 3 0.69 1.56 0.029 19. BD ( 1) C 4- H 15 92. RY ( 1) C 5 0.69 1.56 0.029 20. BD ( 1) C 4- H 16 39. BD*( 1) C 3- H 18 2.57 0.90 0.043 20. BD ( 1) C 4- H 16 45. BD*( 1) C 5- H 14 2.57 0.90 0.043 20. BD ( 1) C 4- H 16 72. RY ( 1) C 3 0.69 1.56 0.029 20. BD ( 1) C 4- H 16 92. RY ( 1) C 5 0.69 1.56 0.029 21. BD ( 1) C 5- C 6 37. BD*( 1) C 3- C 4 1.75 0.91 0.036 21. BD ( 1) C 5- C 6 40. BD*( 1) C 4- C 5 0.51 0.91 0.019 21. BD ( 1) C 5- C 6 49. BD*( 1) C 7- H 8 1.37 0.96 0.032 21. BD ( 1) C 5- C 6 83. RY ( 2) C 4 0.56 1.39 0.025 21. BD ( 1) C 5- C 6 84. RY ( 3) C 4 0.62 1.56 0.028 21. BD ( 1) C 5- C 6 112. RY ( 1) C 7 1.07 1.44 0.035 22. BD ( 1) C 5- H 13 41. BD*( 1) C 4- H 15 2.57 0.90 0.043 22. BD ( 1) C 5- H 13 47. BD*( 1) C 6- H 11 2.55 0.91 0.043 22. BD ( 1) C 5- H 13 82. RY ( 1) C 4 0.69 1.56 0.029 22. BD ( 1) C 5- H 13 102. RY ( 1) C 6 0.63 1.53 0.028 23. BD ( 1) C 5- H 14 42. BD*( 1) C 4- H 16 2.57 0.90 0.043 23. BD ( 1) C 5- H 14 48. BD*( 1) C 6- H 12 2.55 0.91 0.043 23. BD ( 1) C 5- H 14 82. RY ( 1) C 4 0.69 1.56 0.029 23. BD ( 1) C 5- H 14 102. RY ( 1) C 6 0.63 1.53 0.028 24. BD ( 1) C 6- C 7 40. BD*( 1) C 4- C 5 1.90 0.91 0.037 24. BD ( 1) C 6- C 7 93. RY ( 2) C 5 0.87 1.39 0.031 25. BD ( 1) C 6- H 11 44. BD*( 1) C 5- H 13 2.61 0.90 0.043 25. BD ( 1) C 6- H 11 50. BD*( 1) C 7- H 9 2.64 0.91 0.044 25. BD ( 1) C 6- H 11 92. RY ( 1) C 5 0.63 1.56 0.028 25. BD ( 1) C 6- H 11 113. RY ( 2) C 7 0.55 1.44 0.025 26. BD ( 1) C 6- H 12 45. BD*( 1) C 5- H 14 2.61 0.90 0.043 26. BD ( 1) C 6- H 12 51. BD*( 1) C 7- H 10 2.64 0.91 0.044 26. BD ( 1) C 6- H 12 92. RY ( 1) C 5 0.63 1.56 0.028 26. BD ( 1) C 6- H 12 113. RY ( 2) C 7 0.55 1.44 0.025 27. BD ( 1) C 7- H 8 43. BD*( 1) C 5- C 6 2.86 0.86 0.044 27. BD ( 1) C 7- H 8 104. RY ( 3) C 6 0.56 1.50 0.026 28. BD ( 1) C 7- H 9 47. BD*( 1) C 6- H 11 2.45 0.91 0.042 28. BD ( 1) C 7- H 9 102. RY ( 1) C 6 0.57 1.54 0.026 29. BD ( 1) C 7- H 10 48. BD*( 1) C 6- H 12 2.45 0.91 0.042 29. BD ( 1) C 7- H 10 102. RY ( 1) C 6 0.57 1.54 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H16) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.16980 2. CR ( 1) C 2 2.00000 -10.17576 3. CR ( 1) C 3 2.00000 -10.17350 4. CR ( 1) C 4 2.00000 -10.17358 5. CR ( 1) C 5 2.00000 -10.17350 6. CR ( 1) C 6 2.00000 -10.17576 7. CR ( 1) C 7 2.00000 -10.16980 8. BD ( 1) C 1- C 2 1.99068 -0.50053 37(v),73(v) 9. BD ( 1) C 1- H 21 1.99063 -0.45439 34(v),64(v) 10. BD ( 1) C 1- H 22 1.99122 -0.45392 36(v),62(v) 11. BD ( 1) C 1- H 23 1.99122 -0.45392 35(v),62(v) 12. BD ( 1) C 2- C 3 1.98528 -0.49623 40(v),31(v),52(v),84(v) 83(v),37(g) 13. BD ( 1) C 2- H 19 1.98168 -0.44677 33(v),38(v),72(v),53(v) 14. BD ( 1) C 2- H 20 1.98168 -0.44677 32(v),39(v),72(v),53(v) 15. BD ( 1) C 3- C 4 1.98445 -0.49571 30(v),43(v),63(v),94(v) 40(g) 16. BD ( 1) C 3- H 17 1.98150 -0.44551 41(v),35(v),82(v),62(v) 17. BD ( 1) C 3- H 18 1.98150 -0.44551 42(v),36(v),82(v),62(v) 18. BD ( 1) C 4- C 5 1.98445 -0.49571 46(v),34(v),103(v),74(v) 37(g) 19. BD ( 1) C 4- H 15 1.98139 -0.44545 38(v),44(v),72(v),92(v) 20. BD ( 1) C 4- H 16 1.98139 -0.44545 39(v),45(v),72(v),92(v) 21. BD ( 1) C 5- C 6 1.98528 -0.49623 37(v),49(v),112(v),84(v) 83(v),40(g) 22. BD ( 1) C 5- H 13 1.98150 -0.44551 41(v),47(v),82(v),102(v) 23. BD ( 1) C 5- H 14 1.98150 -0.44551 42(v),48(v),82(v),102(v) 24. BD ( 1) C 6- C 7 1.99068 -0.50053 40(v),93(v) 25. BD ( 1) C 6- H 11 1.98168 -0.44677 50(v),44(v),92(v),113(v) 26. BD ( 1) C 6- H 12 1.98168 -0.44677 51(v),45(v),92(v),113(v) 27. BD ( 1) C 7- H 8 1.99063 -0.45439 43(v),104(v) 28. BD ( 1) C 7- H 9 1.99122 -0.45392 47(v),102(v) 29. BD ( 1) C 7- H 10 1.99122 -0.45392 48(v),102(v) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- C 2 0.00608 0.40271 31. BD*( 1) C 1- H 21 0.00495 0.46466 32. BD*( 1) C 1- H 22 0.00799 0.45947 33. BD*( 1) C 1- H 23 0.00799 0.45947 34. BD*( 1) C 2- C 3 0.01297 0.40603 35. BD*( 1) C 2- H 19 0.01453 0.45967 36. BD*( 1) C 2- H 20 0.01453 0.45967 37. BD*( 1) C 3- C 4 0.01116 0.41027 38. BD*( 1) C 3- H 17 0.01552 0.45544 39. BD*( 1) C 3- H 18 0.01552 0.45544 40. BD*( 1) C 4- C 5 0.01116 0.41027 41. BD*( 1) C 4- H 15 0.01550 0.45522 42. BD*( 1) C 4- H 16 0.01550 0.45522 43. BD*( 1) C 5- C 6 0.01297 0.40603 44. BD*( 1) C 5- H 13 0.01552 0.45544 45. BD*( 1) C 5- H 14 0.01552 0.45544 46. BD*( 1) C 6- C 7 0.00608 0.40271 47. BD*( 1) C 6- H 11 0.01453 0.45967 48. BD*( 1) C 6- H 12 0.01453 0.45967 49. BD*( 1) C 7- H 8 0.00495 0.46466 50. BD*( 1) C 7- H 9 0.00799 0.45947 51. BD*( 1) C 7- H 10 0.00799 0.45947 52. RY ( 1) C 1 0.00196 0.94026 53. RY ( 2) C 1 0.00127 0.99671 54. RY ( 3) C 1 0.00014 1.74048 55. RY ( 4) C 1 0.00008 0.69011 56. RY ( 5) C 1 0.00001 1.79085 57. RY ( 6) C 1 0.00000 1.77973 58. RY ( 7) C 1 0.00000 2.50796 59. RY ( 8) C 1 0.00000 1.87288 60. RY ( 9) C 1 0.00000 2.13245 61. RY (10) C 1 0.00000 3.24151 62. RY ( 1) C 2 0.00279 1.08308 63. RY ( 2) C 2 0.00185 0.99173 64. RY ( 3) C 2 0.00082 1.04906 65. RY ( 4) C 2 0.00020 1.88029 66. RY ( 5) C 2 0.00014 2.41857 67. RY ( 6) C 2 0.00005 1.85538 68. RY ( 7) C 2 0.00003 1.47945 69. RY ( 8) C 2 0.00000 2.88224 70. RY ( 9) C 2 0.00000 1.93119 71. RY (10) C 2 0.00000 2.78246 72. RY ( 1) C 3 0.00304 1.11167 73. RY ( 2) C 3 0.00227 0.89042 74. RY ( 3) C 3 0.00176 1.07776 75. RY ( 4) C 3 0.00020 1.89233 76. RY ( 5) C 3 0.00017 2.38387 77. RY ( 6) C 3 0.00005 1.22564 78. RY ( 7) C 3 0.00001 2.17589 79. RY ( 8) C 3 0.00001 3.08731 80. RY ( 9) C 3 0.00000 1.94755 81. RY (10) C 3 0.00000 2.77868 82. RY ( 1) C 4 0.00314 1.11377 83. RY ( 2) C 4 0.00211 0.89366 84. RY ( 3) C 4 0.00174 1.06840 85. RY ( 4) C 4 0.00020 1.89584 86. RY ( 5) C 4 0.00016 2.39052 87. RY ( 6) C 4 0.00006 1.26035 88. RY ( 7) C 4 0.00001 2.16505 89. RY ( 8) C 4 0.00000 3.16050 90. RY ( 9) C 4 0.00000 1.95637 91. RY (10) C 4 0.00000 2.73223 92. RY ( 1) C 5 0.00304 1.11167 93. RY ( 2) C 5 0.00227 0.89042 94. RY ( 3) C 5 0.00176 1.07776 95. RY ( 4) C 5 0.00020 1.89233 96. RY ( 5) C 5 0.00017 2.38387 97. RY ( 6) C 5 0.00005 1.22564 98. RY ( 7) C 5 0.00001 2.17589 99. RY ( 8) C 5 0.00001 3.08731 100. RY ( 9) C 5 0.00000 1.94755 101. RY (10) C 5 0.00000 2.77868 102. RY ( 1) C 6 0.00279 1.08308 103. RY ( 2) C 6 0.00185 0.99173 104. RY ( 3) C 6 0.00082 1.04906 105. RY ( 4) C 6 0.00020 1.88029 106. RY ( 5) C 6 0.00014 2.41857 107. RY ( 6) C 6 0.00005 1.85538 108. RY ( 7) C 6 0.00003 1.47945 109. RY ( 8) C 6 0.00000 2.88224 110. RY ( 9) C 6 0.00000 1.93119 111. RY (10) C 6 0.00000 2.78246 112. RY ( 1) C 7 0.00196 0.94026 113. RY ( 2) C 7 0.00127 0.99671 114. RY ( 3) C 7 0.00014 1.74048 115. RY ( 4) C 7 0.00008 0.69011 116. RY ( 5) C 7 0.00001 1.79085 117. RY ( 6) C 7 0.00000 1.77973 118. RY ( 7) C 7 0.00000 2.50796 119. RY ( 8) C 7 0.00000 1.87288 120. RY ( 9) C 7 0.00000 2.13245 121. RY (10) C 7 0.00000 3.24151 122. RY ( 1) H 8 0.00080 0.66212 123. RY ( 1) H 9 0.00107 0.67484 124. RY ( 1) H 10 0.00107 0.67484 125. RY ( 1) H 11 0.00163 0.68117 126. RY ( 1) H 12 0.00163 0.68117 127. RY ( 1) H 13 0.00175 0.69191 128. RY ( 1) H 14 0.00175 0.69191 129. RY ( 1) H 15 0.00174 0.69356 130. RY ( 1) H 16 0.00174 0.69356 131. RY ( 1) H 17 0.00175 0.69191 132. RY ( 1) H 18 0.00175 0.69191 133. RY ( 1) H 19 0.00163 0.68117 134. RY ( 1) H 20 0.00163 0.68117 135. RY ( 1) H 21 0.00080 0.66212 136. RY ( 1) H 22 0.00107 0.67484 137. RY ( 1) H 23 0.00107 0.67484 ------------------------------- Total Lewis 57.68248 ( 99.4526%) Valence non-Lewis 0.25351 ( 0.4371%) Rydberg non-Lewis 0.06401 ( 0.1104%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 21 S 1 22 S 1 23 S 2 3 S 2 19 S 2 20 S 3 4 S 3 17 S 3 18 S 4 5 S 4 15 S 4 16 S 5 6 S 5 13 S 5 14 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3678038 words of 99930987 available 25 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 25 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.31752, f(w)=0.83819 converged after 23 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.31752 0.00781 0.83819 0.89179 0.89179 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 4. C 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 5. C 0 0 0 1 0 1 0 0 0 0 0 0 1 1 0 0 0 6. C 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 7. C 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 ---- --- --- --- --- --- --- 1. C 0 0 0 1 1 1 2. C 0 1 1 0 0 0 3. C 1 0 0 0 0 0 4. C 0 0 0 0 0 0 5. C 0 0 0 0 0 0 6. C 0 0 0 0 0 0 7. C 0 0 0 0 0 0 8. H 0 0 0 0 0 0 9. H 0 0 0 0 0 0 10. H 0 0 0 0 0 0 11. H 0 0 0 0 0 0 12. H 0 0 0 0 0 0 13. H 0 0 0 0 0 0 14. H 0 0 0 0 0 0 15. H 0 0 0 0 0 0 16. H 0 0 0 0 0 0 17. H 0 0 0 0 0 0 18. H 0 0 0 0 0 0 19. H 0 0 0 0 0 0 20. H 0 0 0 0 0 0 21. H 0 0 0 0 0 0 22. H 0 0 0 0 0 0 23. H 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 85.74 2 0.46 C 1- C 2, ( C 1- H 23), ( C 2- H 19), H 23 3 0.46 C 1- C 2, ( C 1- H 22), ( C 2- H 20), H 22 4 0.46 C 6- C 7, ( C 6- H 11), ( C 7- H 9), H 9 5 0.46 C 6- C 7, ( C 6- H 12), ( C 7- H 10), H 10 6 0.44 C 3- C 4, ( C 3- H 17), ( C 4- H 15), H 17 7 0.44 C 4- C 5, ( C 4- H 15), ( C 5- H 13), H 13 8 0.44 C 3- C 4, ( C 3- H 18), ( C 4- H 16), H 18 9 0.44 C 4- C 5, ( C 4- H 16), ( C 5- H 14), H 14 10 0.43 C 2- C 3, ( C 2- H 19), ( C 3- H 17), H 19 11 0.43 C 2- C 3, ( C 2- H 20), ( C 3- H 18), H 20 12 0.43 C 5- C 6, ( C 5- H 13), ( C 6- H 11), H 11 13 0.43 C 5- C 6, ( C 5- H 14), ( C 6- H 12), H 12 14 0.42 C 3- C 4, ( C 3- H 17), ( C 4- H 15), H 15 15 0.42 C 3- C 4, ( C 3- H 18), ( C 4- H 16), H 16 16 0.42 C 4- C 5, ( C 4- H 15), ( C 5- H 13), H 15 17 0.42 C 4- C 5, ( C 4- H 16), ( C 5- H 14), H 16 18 0.40 C 2- C 3, ( C 2- H 19), ( C 3- H 17), H 17 19 0.40 C 2- C 3, ( C 2- H 20), ( C 3- H 18), H 18 20 0.40 C 5- C 6, ( C 5- H 13), ( C 6- H 11), H 13 21 0.40 C 5- C 6, ( C 5- H 14), ( C 6- H 12), H 14 22 0.40 C 1- C 2, ( C 1- H 21), ( C 2- C 3), C 3 23 0.40 ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 5 24 0.38 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 25 0.38 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 26 0.37 C 1- C 2, ( C 1- H 22), ( C 2- H 20), H 20 27 0.37 C 1- C 2, ( C 1- H 23), ( C 2- H 19), H 19 28 0.37 C 6- C 7, ( C 6- H 11), ( C 7- H 9), H 11 29 0.37 C 6- C 7, ( C 6- H 12), ( C 7- H 10), H 12 30 0.37 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 31 0.37 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 32 0.34 C 1- C 2, ( C 1- H 21), ( C 2- C 3), H 21 33 0.34 ( C 5- C 6), C 6- C 7, ( C 7- H 8), H 8 34 0.32 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 35 0.32 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 36 0.29 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 37 0.29 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0038 1.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0165 0.0032 1.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9871 --- 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0294 --- 0.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0104 0.0069 1.0097 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9834 --- 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0271 --- 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0097 0.0073 1.0097 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9858 --- 0.9858 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0239 --- 0.0239 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0097 0.0069 1.0104 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9858 --- 0.9834 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0239 --- 0.0271 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0104 0.0032 1.0165 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9834 --- 0.9871 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0271 --- 0.0294 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0165 0.0038 0.9926 0.9917 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9871 --- 0.7620 0.7668 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0294 --- 0.2305 0.2249 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9926 0.0034 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7620 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2305 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.0000 0.0046 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7668 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2249 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7668 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2249 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7576 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2258 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7576 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2258 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7587 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2245 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7587 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2245 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7582 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2247 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7582 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2247 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9831 0.9831 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7587 0.7587 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2245 0.2245 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9828 0.9828 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7582 0.7582 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2247 0.2247 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.9831 0.9831 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7587 0.7587 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2245 0.2245 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7576 0.7576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2258 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9926 0.9917 0.9917 c 0.0000 0.0000 0.7620 0.7668 0.7668 i 0.0000 0.0000 0.2305 0.2249 0.2249 2. C t 0.9834 0.9834 0.0000 0.0000 0.0000 c 0.7576 0.7576 0.0000 0.0000 0.0000 i 0.2258 0.2258 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0080 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0080 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0034 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0046 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0046 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9926 3.2828 0.7098 2. C 3.9938 3.4857 0.5081 3. C 3.9864 3.4865 0.4999 4. C 3.9851 3.4879 0.4972 5. C 3.9864 3.4865 0.4999 6. C 3.9938 3.4857 0.5081 7. C 3.9926 3.2828 0.7098 8. H 0.9926 0.7620 0.2305 9. H 0.9917 0.7668 0.2249 10. H 0.9917 0.7668 0.2249 11. H 0.9834 0.7576 0.2258 12. H 0.9834 0.7576 0.2258 13. H 0.9831 0.7587 0.2245 14. H 0.9831 0.7587 0.2245 15. H 0.9828 0.7582 0.2247 16. H 0.9828 0.7582 0.2247 17. H 0.9831 0.7587 0.2245 18. H 0.9831 0.7587 0.2245 19. H 0.9834 0.7576 0.2258 20. H 0.9834 0.7576 0.2258 21. H 0.9926 0.7620 0.2305 22. H 0.9917 0.7668 0.2249 23. H 0.9917 0.7668 0.2249 $NRTSTR STR ! Wgt = 85.74% BOND S 1 2 S 1 21 S 1 22 S 1 23 S 2 3 S 2 19 S 2 20 S 3 4 S 3 17 S 3 18 S 4 5 S 4 15 S 4 16 S 5 6 S 5 13 S 5 14 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END $END Maximum scratch memory used by NBO was 3827376 words Maximum scratch memory used by G09NBO was 105616 words Read Unf file /scratch/webmo-13362/114021/Gau-10109.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C7H16 heptane NAtoms= 23 NBasis= 137 NBsUse= 137 ICharg= 0 Multip= 1 NE= 58 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 23 LenBuf= 4000 N= 23 0 0 0 0 Recovered energy= -276.399231066 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-8\SP\RB3LYP\6-31G(d)\C7H16\BESSELMAN\25-Apr-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 7H16 heptane\\0,1\C\C,1,1.532033538\C,2,1.534069362,1,113.2343643\C,3, 1.53400905,2,113.6268574,1,180.,0\C,4,1.53400905,3,113.5803535,2,180., 0\C,5,1.534069362,4,113.6268574,3,180.,0\C,6,1.532033538,5,113.2343643 ,4,180.,0\H,7,1.096128173,6,111.4900488,5,180.,0\H,7,1.097052787,6,111 .1602716,5,-59.84120965,0\H,7,1.097052787,6,111.1602716,5,59.84120965, 0\H,6,1.099355544,5,109.2146435,4,-57.76065351,0\H,6,1.099355544,5,109 .2146435,4,57.76065351,0\H,5,1.100355474,4,109.2990941,3,-57.76745682, 0\H,5,1.100355474,4,109.2990941,3,57.76745682,0\H,4,1.100285314,3,109. 2542913,2,-57.75192143,0\H,4,1.100285314,3,109.2542913,2,57.75192143,0 \H,3,1.100355474,2,109.1918348,1,-57.70813472,0\H,3,1.100355474,2,109. 1918348,1,57.70813472,0\H,2,1.099355544,1,109.4543007,3,122.1056737,0\ H,2,1.099355544,1,109.4543007,3,-122.1056737,0\H,1,1.096128173,2,111.4 900488,3,180.,0\H,1,1.097052787,2,111.1602716,3,-59.84120965,0\H,1,1.0 97052787,2,111.1602716,3,59.84120965,0\\Version=EM64L-G09RevD.01\State =1-A1\HF=-276.3992311\RMSD=7.002e-09\Dipole=-0.0178067,0.,0.0118318\Qu adrupole=-0.2835831,0.7646678,-0.4810847,0.,-0.234972,0.\PG=C02V [C2(C 1),SGV(C6H2),SGV'(H2),X(H12)]\\@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 10.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:45:11 2017.