Entering Link 1 = C:\G03W\l1.exe PID= 3688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** %chk=F:\Mini Project\Boron group\MO analysis\input.chk ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------------- MO analysis boron ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -1.21944 0.67702 0. C -1.27777 -0.72058 0. C 1.27776 -0.72059 0. C 1.21945 0.67701 0. C 0. 1.37511 0.00001 H -2.14192 1.27061 0. H -2.28254 -1.16026 -0.00001 H -0.00001 -2.75136 -0.00001 H 2.28253 -1.16028 0. H 2.14193 1.27059 0. H 0.00001 2.4667 0.00002 B -0.00001 -1.53276 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219441 0.677019 0.000001 2 6 0 -1.277768 -0.720582 -0.000005 3 6 0 1.277762 -0.720589 -0.000004 4 6 0 1.219447 0.677010 0.000000 5 6 0 0.000005 1.375111 0.000008 6 1 0 -2.141920 1.270607 0.000004 7 1 0 -2.282545 -1.160261 -0.000005 8 1 0 -0.000005 -2.751360 -0.000009 9 1 0 2.282534 -1.160281 -0.000003 10 1 0 2.141929 1.270594 0.000004 11 1 0 0.000010 2.466704 0.000016 12 5 0 -0.000006 -1.532764 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398817 0.000000 3 C 2.861701 2.555530 0.000000 4 C 2.438887 2.861703 1.398816 0.000000 5 C 1.405126 2.454512 2.454511 1.405128 0.000000 6 H 1.096957 2.170620 3.957156 3.413377 2.144472 7 H 2.122685 1.096766 3.587353 3.954682 3.411473 8 H 3.638792 2.399320 2.399316 3.638789 4.126471 9 H 3.954681 3.587351 1.096766 2.122686 3.411474 10 H 3.413376 3.957159 2.170621 1.096957 2.144473 11 H 2.165648 3.433876 3.433874 2.165648 1.091593 12 B 2.523918 1.514039 1.514041 2.523919 2.907876 6 7 8 9 10 6 H 0.000000 7 H 2.434933 0.000000 8 H 4.556755 2.782370 0.000000 9 H 5.048268 4.565079 2.782358 0.000000 10 H 4.283848 5.048269 4.556752 2.434938 0.000000 11 H 2.453265 4.285433 5.218064 4.285434 2.453263 12 B 3.527986 2.312734 1.218595 2.312733 3.527988 11 12 11 H 0.000000 12 B 3.999469 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219441 0.677019 0.000001 2 6 0 -1.277768 -0.720582 -0.000004 3 6 0 1.277762 -0.720589 -0.000004 4 6 0 1.219447 0.677010 0.000000 5 6 0 0.000005 1.375111 0.000008 6 1 0 -2.141920 1.270607 0.000004 7 1 0 -2.282545 -1.160261 -0.000005 8 1 0 -0.000005 -2.751360 -0.000008 9 1 0 2.282534 -1.160281 -0.000003 10 1 0 2.141929 1.270594 0.000005 11 1 0 0.000009 2.466704 0.000016 12 5 0 -0.000006 -1.532764 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5100904 5.3410068 2.7121156 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3735509339 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -219.020525009 A.U. after 7 cycles Convg = 0.3236D-05 -V/T = 2.0096 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98376 -9.98374 -9.97444 -9.94509 -9.94508 Alpha occ. eigenvalues -- -6.47351 -0.60440 -0.51956 -0.46082 -0.36651 Alpha occ. eigenvalues -- -0.32169 -0.28950 -0.20935 -0.20375 -0.18997 Alpha occ. eigenvalues -- -0.16884 -0.13213 -0.09165 -0.08377 -0.03494 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21470 0.23249 0.26829 0.31517 0.33511 Alpha virt. eigenvalues -- 0.35287 0.35784 0.37027 0.41017 0.45221 Alpha virt. eigenvalues -- 0.48962 0.50922 0.51675 0.61203 0.61783 Alpha virt. eigenvalues -- 0.67919 0.69090 0.73803 0.76090 0.78828 Alpha virt. eigenvalues -- 0.80227 0.80416 0.81754 0.82596 0.83739 Alpha virt. eigenvalues -- 0.85614 0.86860 0.93701 0.98930 1.00620 Alpha virt. eigenvalues -- 1.01161 1.03240 1.03474 1.05592 1.11351 Alpha virt. eigenvalues -- 1.13416 1.16344 1.18814 1.26629 1.28278 Alpha virt. eigenvalues -- 1.30655 1.39438 1.39746 1.40915 1.48836 Alpha virt. eigenvalues -- 1.55974 1.58317 1.61777 1.62225 1.63727 Alpha virt. eigenvalues -- 1.75579 1.84657 1.86831 2.00410 2.06995 Alpha virt. eigenvalues -- 2.07257 2.08979 2.11658 2.11763 2.15262 Alpha virt. eigenvalues -- 2.18616 2.20396 2.28185 2.36348 2.45629 Alpha virt. eigenvalues -- 2.48182 2.50349 2.52053 2.53008 2.53661 Alpha virt. eigenvalues -- 2.58789 2.59189 2.60330 2.66645 2.66847 Alpha virt. eigenvalues -- 2.67682 2.73902 2.74832 2.77916 2.81025 Alpha virt. eigenvalues -- 2.88087 2.91976 2.93106 3.13321 3.19474 Alpha virt. eigenvalues -- 3.24194 3.31678 3.41490 3.42240 3.50883 Alpha virt. eigenvalues -- 3.62012 3.66286 3.86819 4.07553 4.38379 Alpha virt. eigenvalues -- 4.41712 4.61103 4.68166 4.95136 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -9.98376 -9.98374 -9.97444 -9.94509 -9.94508 1 1 C 1S 0.70046 0.70305 -0.02742 -0.00503 -0.00506 2 2S 0.03464 0.03492 -0.00190 -0.00072 -0.00039 3 2PX -0.00011 -0.00002 -0.00027 0.00001 0.00005 4 2PY 0.00010 0.00016 -0.00014 0.00025 0.00030 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01133 -0.01067 0.00831 0.00895 0.00248 7 3PX -0.00158 -0.00123 0.00370 0.00251 0.00016 8 3PY 0.00089 0.00101 -0.00068 -0.00360 -0.00083 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00629 -0.00643 -0.00012 -0.00007 -0.00011 11 4YY -0.00632 -0.00642 -0.00007 -0.00030 -0.00040 12 4ZZ -0.00670 -0.00669 0.00007 -0.00012 0.00000 13 4XY -0.00002 -0.00004 -0.00011 -0.00006 -0.00005 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 0.00476 0.00481 -0.00017 0.69991 0.70432 17 2S 0.00006 -0.00001 0.00018 0.03549 0.03502 18 2PX 0.00000 0.00001 0.00003 -0.00029 -0.00036 19 2PY -0.00017 -0.00024 -0.00003 0.00034 0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00255 0.00308 -0.00396 -0.01897 -0.01017 22 3PX -0.00008 0.00042 -0.00168 -0.00463 -0.00075 23 3PY 0.00136 0.00196 -0.00113 -0.00335 0.00020 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00022 -0.00021 0.00009 -0.00607 -0.00637 26 4YY -0.00031 -0.00030 0.00013 -0.00617 -0.00630 27 4ZZ -0.00010 -0.00011 0.00007 -0.00641 -0.00668 28 4XY 0.00003 0.00003 0.00003 0.00014 0.00008 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 0.00477 -0.00480 -0.00017 0.70448 -0.69975 32 2S 0.00006 0.00001 0.00018 0.03572 -0.03478 33 2PX 0.00000 0.00001 -0.00003 0.00029 -0.00036 34 2PY -0.00017 0.00023 -0.00003 0.00034 -0.00018 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00256 -0.00307 -0.00396 -0.01903 0.01004 37 3PX 0.00008 0.00042 0.00168 0.00463 -0.00072 38 3PY 0.00137 -0.00196 -0.00113 -0.00334 -0.00022 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00022 0.00021 0.00009 -0.00611 0.00633 41 4YY -0.00031 0.00030 0.00013 -0.00621 0.00626 42 4ZZ -0.00010 0.00011 0.00007 -0.00645 0.00664 43 4XY -0.00003 0.00003 -0.00003 -0.00014 0.00008 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 0.70252 -0.70099 -0.02742 -0.00506 0.00503 47 2S 0.03475 -0.03482 -0.00190 -0.00072 0.00039 48 2PX 0.00011 -0.00002 0.00027 -0.00001 0.00005 49 2PY 0.00010 -0.00016 -0.00014 0.00025 -0.00030 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01136 0.01063 0.00831 0.00897 -0.00242 52 3PX 0.00158 -0.00123 -0.00370 -0.00252 0.00015 53 3PY 0.00089 -0.00101 -0.00068 -0.00360 0.00080 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00630 0.00641 -0.00012 -0.00007 0.00011 56 4YY -0.00633 0.00640 -0.00007 -0.00030 0.00040 57 4ZZ -0.00672 0.00667 0.00007 -0.00012 0.00000 58 4XY 0.00002 -0.00004 0.00011 0.00006 -0.00005 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 0.03820 0.00006 0.99210 0.00012 0.00000 62 2S 0.00132 0.00000 0.04954 0.00022 0.00000 63 2PX 0.00000 0.00038 0.00000 0.00000 -0.00002 64 2PY 0.00027 0.00000 0.00009 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00699 0.00001 -0.01834 -0.00514 -0.00002 67 3PX 0.00000 -0.00190 0.00000 0.00000 0.00015 68 3PY -0.00279 0.00000 0.00444 0.00355 0.00001 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00103 0.00000 -0.00906 0.00014 0.00000 71 4YY -0.00076 0.00000 -0.00898 0.00011 0.00000 72 4ZZ -0.00059 0.00000 -0.00944 0.00007 0.00000 73 4XY 0.00000 -0.00013 0.00000 0.00000 0.00007 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 H 1S -0.00039 -0.00038 0.00004 0.00001 -0.00003 77 2S 0.00109 0.00093 0.00063 0.00082 0.00000 78 3PX -0.00019 -0.00022 0.00007 0.00004 0.00004 79 3PY 0.00014 0.00011 -0.00004 0.00001 -0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00004 0.00002 -0.00005 -0.00056 -0.00032 82 2S -0.00002 0.00018 -0.00026 0.00030 0.00115 83 3PX 0.00005 0.00006 -0.00001 -0.00030 -0.00026 84 3PY 0.00001 0.00000 0.00004 -0.00010 -0.00014 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00007 0.00000 -0.00004 -0.00019 0.00000 87 2S 0.00093 0.00000 0.00102 0.00306 0.00001 88 3PX 0.00000 0.00001 0.00000 0.00000 0.00014 89 3PY 0.00001 0.00000 -0.00001 -0.00002 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00004 -0.00002 -0.00005 -0.00056 0.00032 92 2S -0.00002 -0.00018 -0.00026 0.00031 -0.00115 93 3PX -0.00005 0.00006 0.00001 0.00030 -0.00026 94 3PY 0.00001 0.00000 0.00004 -0.00010 0.00013 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00039 0.00038 0.00004 0.00001 0.00003 97 2S 0.00109 -0.00093 0.00063 0.00082 0.00001 98 3PX 0.00019 -0.00022 -0.00007 -0.00004 0.00004 99 3PY 0.00014 -0.00011 -0.00004 0.00001 0.00004 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00002 0.00000 -0.00062 -0.00015 0.00000 102 2S 0.00055 0.00000 0.00090 -0.00072 0.00000 103 3PX 0.00000 0.00001 0.00000 0.00000 -0.00002 104 3PY -0.00010 0.00000 0.00033 -0.00001 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 107 2S -0.00058 0.00000 0.00005 -0.00039 0.00000 108 2PX 0.00000 0.00010 0.00000 0.00000 0.00016 109 2PY -0.00020 0.00000 0.00010 0.00013 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00090 0.00000 0.00223 0.01116 0.00004 112 3PX 0.00000 -0.00071 0.00000 0.00001 -0.00307 113 3PY 0.00152 0.00000 0.00243 0.00890 0.00003 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00012 0.00000 0.00010 -0.00019 0.00000 116 4YY 0.00014 0.00000 0.00011 0.00020 0.00000 117 4ZZ -0.00015 0.00000 -0.00001 -0.00011 0.00000 118 4XY 0.00000 -0.00004 0.00000 0.00000 0.00018 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -6.47351 -0.60440 -0.51956 -0.46082 -0.36651 1 1 C 1S -0.00010 -0.11461 -0.12306 -0.00128 0.07110 2 2S -0.00072 0.22054 0.24208 0.00262 -0.14802 3 2PX -0.00013 0.05970 -0.02030 0.07714 -0.01271 4 2PY -0.00006 -0.00496 -0.04544 0.15015 -0.16784 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00859 0.14280 0.18090 0.01028 -0.11218 7 3PX 0.00671 0.00396 -0.01176 0.02051 0.01543 8 3PY -0.00257 0.00367 -0.00198 0.03265 -0.05072 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00008 0.00162 -0.00669 0.00832 -0.00148 11 4YY 0.00021 -0.00019 0.00329 -0.00768 0.00933 12 4ZZ -0.00018 -0.01261 -0.01221 -0.00027 0.00574 13 4XY -0.00011 0.00404 0.00084 0.00631 0.00139 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 -0.00019 -0.06738 -0.09916 0.10989 -0.09910 17 2S 0.00030 0.12437 0.18934 -0.21240 0.19816 18 2PX 0.00012 0.01358 -0.02334 0.00762 -0.04768 19 2PY 0.00012 0.05853 0.07767 -0.01175 -0.05208 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00658 0.09586 0.14413 -0.17375 0.16124 22 3PX -0.00647 0.00724 -0.00960 0.00808 -0.03231 23 3PY -0.00227 0.01077 0.01245 -0.00066 -0.01556 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00004 -0.00306 -0.00605 0.00091 0.00000 26 4YY -0.00023 0.00472 0.00529 0.00323 -0.00845 27 4ZZ 0.00024 -0.00747 -0.00990 0.00955 -0.00740 28 4XY -0.00015 0.00132 0.00043 0.00129 0.00148 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00019 -0.06738 0.09916 0.10989 0.09910 32 2S 0.00030 0.12438 -0.18934 -0.21240 -0.19816 33 2PX -0.00012 -0.01358 -0.02334 -0.00762 -0.04768 34 2PY 0.00012 0.05853 -0.07767 -0.01175 0.05208 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00658 0.09586 -0.14413 -0.17375 -0.16124 37 3PX 0.00647 -0.00724 -0.00960 -0.00808 -0.03231 38 3PY -0.00227 0.01077 -0.01245 -0.00066 0.01556 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00004 -0.00306 0.00605 0.00091 0.00000 41 4YY -0.00023 0.00472 -0.00529 0.00323 0.00845 42 4ZZ 0.00024 -0.00747 0.00990 0.00955 0.00740 43 4XY 0.00015 -0.00132 0.00043 -0.00129 0.00148 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 -0.00010 -0.11460 0.12306 -0.00128 -0.07110 47 2S -0.00072 0.22054 -0.24208 0.00262 0.14802 48 2PX 0.00013 -0.05970 -0.02030 -0.07713 -0.01271 49 2PY -0.00006 -0.00496 0.04544 0.15015 0.16784 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00859 0.14280 -0.18090 0.01028 0.11218 52 3PX -0.00671 -0.00396 -0.01176 -0.02051 0.01543 53 3PY -0.00257 0.00367 0.00198 0.03265 0.05072 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00008 0.00162 0.00669 0.00832 0.00148 56 4YY 0.00021 -0.00019 -0.00329 -0.00768 -0.00933 57 4ZZ -0.00018 -0.01261 0.01221 -0.00027 -0.00574 58 4XY 0.00011 -0.00404 0.00084 -0.00631 0.00139 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 0.00012 -0.12989 0.00000 -0.12554 0.00000 62 2S 0.00064 0.24749 0.00000 0.25057 0.00000 63 2PX 0.00000 0.00000 -0.12912 0.00000 0.21305 64 2PY 0.00004 -0.06174 0.00000 0.04093 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01112 0.17056 0.00000 0.18951 0.00000 67 3PX 0.00000 0.00000 -0.02374 0.00000 0.07045 68 3PY 0.00625 -0.00840 0.00000 0.03168 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00004 0.00442 0.00000 -0.00183 0.00000 71 4YY -0.00002 -0.00176 0.00000 -0.00532 0.00000 72 4ZZ 0.00019 -0.01432 0.00000 -0.01128 0.00000 73 4XY 0.00000 0.00000 0.01134 0.00000 -0.00748 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 H 1S 0.00031 0.05444 0.08413 0.00758 -0.10325 77 2S 0.00211 0.01486 0.03264 0.00483 -0.06389 78 3PX -0.00007 0.00520 0.00637 0.00172 -0.00720 79 3PY -0.00006 -0.00300 -0.00471 0.00184 0.00115 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00037 0.02943 0.06411 -0.08346 0.11735 82 2S -0.00175 0.00962 0.02530 -0.03854 0.07080 83 3PX 0.00021 0.00291 0.00533 -0.00653 0.00787 84 3PY -0.00014 0.00182 0.00352 -0.00328 0.00276 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00103 0.00543 0.00000 -0.02376 0.00000 87 2S 0.00470 -0.00384 0.00000 -0.01276 0.00000 88 3PX 0.00000 0.00000 -0.00071 0.00000 -0.00130 89 3PY -0.00006 0.00050 0.00000 -0.00217 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00037 0.02943 -0.06411 -0.08346 -0.11735 92 2S -0.00175 0.00962 -0.02530 -0.03854 -0.07080 93 3PX -0.00021 -0.00291 0.00533 0.00653 0.00787 94 3PY -0.00014 0.00182 -0.00352 -0.00328 -0.00276 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00031 0.05444 -0.08413 0.00758 0.10325 97 2S 0.00211 0.01486 -0.03264 0.00483 0.06389 98 3PX 0.00007 -0.00520 0.00637 -0.00172 -0.00720 99 3PY -0.00006 -0.00300 0.00471 0.00184 -0.00115 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00010 0.06195 0.00000 0.11469 0.00000 102 2S -0.00152 0.01889 0.00000 0.05243 0.00000 103 3PX 0.00000 0.00000 -0.00165 0.00000 0.00374 104 3PY -0.00002 -0.00667 0.00000 -0.00939 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.99266 -0.03150 0.00000 0.07231 0.00000 107 2S 0.05597 0.04445 0.00000 -0.10451 0.00000 108 2PX 0.00000 0.00000 -0.05769 0.00000 -0.11286 109 2PY 0.00083 0.03448 0.00000 -0.05096 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00755 0.00688 0.00000 -0.06336 0.00000 112 3PX 0.00000 0.00000 0.00124 0.00000 -0.02205 113 3PY 0.00627 -0.01201 0.00000 -0.00275 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00902 0.00400 0.00000 -0.01060 0.00000 116 4YY -0.00888 0.00323 0.00000 -0.00334 0.00000 117 4ZZ -0.01018 -0.00320 0.00000 0.00626 0.00000 118 4XY 0.00000 0.00000 -0.01037 0.00000 -0.01256 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.32169 -0.28950 -0.20935 -0.20375 -0.18997 1 1 C 1S 0.06456 0.03712 -0.02019 0.03167 -0.00467 2 2S -0.13700 -0.07694 0.03719 -0.06872 0.00584 3 2PX 0.20126 -0.12282 -0.09875 -0.18850 -0.23939 4 2PY -0.01879 0.08780 0.12940 0.20013 -0.18024 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.10042 -0.10116 0.09148 -0.14346 0.02880 7 3PX 0.08486 -0.03384 0.02065 -0.06266 -0.09374 8 3PY -0.01638 0.04634 0.03552 0.03177 -0.11342 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00371 -0.00109 0.00324 0.01089 0.00107 11 4YY 0.00359 0.00751 -0.00454 -0.00398 -0.00024 12 4ZZ 0.00452 0.00308 -0.00214 0.00139 -0.00084 13 4XY 0.00626 0.00412 -0.01322 -0.00444 -0.00893 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 -0.02733 -0.02989 0.02783 0.01855 0.02208 17 2S 0.05116 0.05814 -0.06049 -0.03841 -0.04276 18 2PX 0.11476 -0.11319 0.17664 -0.16323 -0.04830 19 2PY -0.10551 -0.13509 -0.07593 -0.19196 0.20452 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.05732 0.09519 -0.06166 -0.08695 -0.07086 22 3PX 0.03248 -0.03104 0.04352 -0.04327 -0.01459 23 3PY -0.03828 -0.01889 -0.03882 -0.03412 0.03085 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00447 0.00564 0.00046 0.01193 -0.00463 26 4YY -0.00718 -0.00705 0.00343 -0.00785 0.00442 27 4ZZ -0.00078 -0.00188 0.00392 0.00072 -0.00018 28 4XY 0.00187 -0.00201 -0.01032 -0.00110 -0.00661 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 -0.02733 -0.02989 0.02783 -0.01855 -0.02208 32 2S 0.05116 0.05814 -0.06049 0.03840 0.04276 33 2PX -0.11476 0.11319 -0.17663 -0.16324 -0.04830 34 2PY -0.10551 -0.13509 -0.07595 0.19196 -0.20452 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.05732 0.09519 -0.06166 0.08694 0.07086 37 3PX -0.03248 0.03104 -0.04352 -0.04327 -0.01459 38 3PY -0.03828 -0.01889 -0.03882 0.03411 -0.03085 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00447 0.00564 0.00046 -0.01193 0.00463 41 4YY -0.00718 -0.00705 0.00343 0.00785 -0.00442 42 4ZZ -0.00078 -0.00188 0.00392 -0.00072 0.00018 43 4XY -0.00187 0.00201 0.01032 -0.00110 -0.00661 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 0.06456 0.03712 -0.02019 -0.03167 0.00467 47 2S -0.13700 -0.07694 0.03719 0.06872 -0.00584 48 2PX -0.20126 0.12282 0.09876 -0.18850 -0.23939 49 2PY -0.01879 0.08780 0.12941 -0.20012 0.18024 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.10042 -0.10116 0.09147 0.14347 -0.02880 52 3PX -0.08486 0.03384 -0.02064 -0.06266 -0.09374 53 3PY -0.01638 0.04634 0.03552 -0.03177 0.11342 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00371 -0.00109 0.00324 -0.01089 -0.00107 56 4YY 0.00359 0.00751 -0.00454 0.00398 0.00024 57 4ZZ 0.00452 0.00308 -0.00214 -0.00139 0.00084 58 4XY -0.00626 -0.00412 0.01322 -0.00444 -0.00893 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 -0.06844 -0.02825 0.03676 0.00000 0.00000 62 2S 0.14393 0.05754 -0.07153 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.07678 0.33158 64 2PY -0.00094 0.29569 -0.02642 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.09542 0.04744 -0.17394 -0.00001 0.00000 67 3PX 0.00000 0.00000 0.00000 -0.03635 0.09276 68 3PY 0.02804 0.08177 0.04074 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.01348 -0.00549 0.01077 0.00000 0.00000 71 4YY 0.00360 0.00345 -0.00751 0.00000 0.00000 72 4ZZ -0.00500 -0.00199 0.00312 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.01382 -0.00759 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 H 1S -0.15942 0.04741 0.13245 0.14811 0.08280 77 2S -0.11544 0.05051 0.15398 0.18711 0.09872 78 3PX -0.00613 0.00083 0.00421 0.00372 -0.00102 79 3PY 0.00581 -0.00019 -0.00133 -0.00095 -0.00569 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00507 0.11847 -0.11711 0.13342 -0.05799 82 2S -0.00960 0.10341 -0.11931 0.16185 -0.06145 83 3PX 0.00161 0.00521 -0.00297 0.00386 -0.00441 84 3PY -0.00277 0.00090 -0.00461 0.00021 0.00483 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.05814 0.05101 0.16008 0.00001 0.00000 87 2S 0.04061 0.02529 0.16216 0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00020 0.00154 89 3PY 0.00408 0.00321 0.00792 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00507 0.11847 -0.11710 -0.13343 0.05799 92 2S -0.00959 0.10341 -0.11930 -0.16186 0.06145 93 3PX -0.00161 -0.00521 0.00297 0.00386 -0.00441 94 3PY -0.00277 0.00090 -0.00461 -0.00021 -0.00483 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.15942 0.04741 0.13246 -0.14810 -0.08280 97 2S -0.11544 0.05051 0.15399 -0.18710 -0.09872 98 3PX 0.00613 -0.00083 -0.00421 0.00372 -0.00102 99 3PY 0.00581 -0.00019 -0.00133 0.00095 0.00569 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.06793 0.20102 -0.06568 0.00000 0.00000 102 2S 0.03786 0.18324 -0.07233 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00088 0.00693 104 3PY -0.00466 -0.00829 0.00246 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.10607 -0.03543 -0.13850 0.00000 0.00000 107 2S 0.15832 0.05604 0.21630 0.00001 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00907 0.15865 109 2PY 0.04152 -0.05342 -0.05166 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.11358 0.04784 0.21030 0.00001 0.00000 112 3PX 0.00000 0.00000 0.00000 -0.04091 0.08265 113 3PY -0.00639 -0.04347 -0.01512 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00411 0.00830 -0.00420 0.00000 0.00000 116 4YY 0.00366 -0.00573 0.00895 0.00000 0.00000 117 4ZZ -0.00716 -0.00160 -0.00638 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00957 0.00620 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.16884 -0.13213 -0.09165 -0.08377 -0.03494 1 1 C 1S 0.00723 0.00000 -0.01723 -0.01144 0.00000 2 2S -0.01638 0.00000 0.04705 0.03176 0.00000 3 2PX -0.11245 0.00000 0.00534 0.13116 0.00000 4 2PY -0.15956 0.00000 -0.18382 -0.02536 0.00000 5 2PZ 0.00000 0.25934 0.00000 0.00000 0.30342 6 3S -0.03340 0.00000 -0.00162 0.00754 0.00000 7 3PX -0.01633 0.00000 -0.09725 -0.03930 0.00000 8 3PY -0.02816 0.00000 -0.05834 -0.01254 0.00000 9 3PZ 0.00000 0.16756 0.00000 0.00000 0.23796 10 4XX -0.01196 0.00000 -0.00804 -0.00417 0.00000 11 4YY 0.01217 0.00000 0.00093 -0.00219 0.00000 12 4ZZ 0.00040 0.00000 0.00056 0.00012 0.00000 13 4XY -0.00685 0.00000 0.00852 0.01814 0.00000 14 4XZ 0.00000 0.00884 0.00000 0.00000 -0.00212 15 4YZ 0.00000 -0.00135 0.00000 0.00000 -0.00829 16 2 C 1S -0.02058 0.00000 0.01914 0.03431 0.00000 17 2S 0.04615 0.00000 -0.03871 -0.07255 0.00000 18 2PX 0.16798 0.00000 -0.09958 -0.28308 0.00000 19 2PY 0.14474 0.00000 0.20455 0.11804 0.00000 20 2PZ 0.00000 0.17046 0.00000 0.00000 0.26357 21 3S 0.06481 0.00000 -0.03233 -0.10398 0.00000 22 3PX 0.00810 0.00000 -0.00327 -0.04045 0.00000 23 3PY 0.05925 0.00000 0.07376 0.06032 0.00000 24 3PZ 0.00000 0.10204 0.00000 0.00000 0.19726 25 4XX -0.00647 0.00000 -0.01112 0.00952 0.00000 26 4YY 0.00172 0.00000 0.01298 -0.00135 0.00000 27 4ZZ 0.00005 0.00000 -0.00140 -0.00241 0.00000 28 4XY -0.00671 0.00000 -0.00170 0.01173 0.00000 29 4XZ 0.00000 0.00257 0.00000 0.00000 -0.00265 30 4YZ 0.00000 0.00873 0.00000 0.00000 0.01198 31 3 C 1S -0.02058 0.00000 0.01914 -0.03431 0.00000 32 2S 0.04615 0.00000 -0.03870 0.07255 0.00000 33 2PX -0.16798 0.00000 0.09956 -0.28309 0.00000 34 2PY 0.14474 0.00000 0.20454 -0.11805 0.00000 35 2PZ 0.00000 0.17046 0.00000 0.00000 -0.26357 36 3S 0.06481 0.00000 -0.03233 0.10398 0.00000 37 3PX -0.00810 0.00000 0.00327 -0.04046 0.00000 38 3PY 0.05925 0.00000 0.07376 -0.06032 0.00000 39 3PZ 0.00000 0.10204 0.00000 0.00000 -0.19726 40 4XX -0.00647 0.00000 -0.01112 -0.00952 0.00000 41 4YY 0.00172 0.00000 0.01298 0.00135 0.00000 42 4ZZ 0.00005 0.00000 -0.00140 0.00241 0.00000 43 4XY 0.00671 0.00000 0.00170 0.01173 0.00000 44 4XZ 0.00000 -0.00257 0.00000 0.00000 -0.00265 45 4YZ 0.00000 0.00873 0.00000 0.00000 -0.01198 46 4 C 1S 0.00723 0.00000 -0.01723 0.01144 0.00000 47 2S -0.01638 0.00000 0.04705 -0.03176 0.00000 48 2PX 0.11245 0.00000 -0.00534 0.13116 0.00000 49 2PY -0.15956 0.00000 -0.18382 0.02537 0.00000 50 2PZ 0.00000 0.25934 0.00000 0.00000 -0.30342 51 3S -0.03340 0.00000 -0.00162 -0.00755 0.00000 52 3PX 0.01633 0.00000 0.09725 -0.03931 0.00000 53 3PY -0.02816 0.00000 -0.05834 0.01255 0.00000 54 3PZ 0.00000 0.16756 0.00000 0.00000 -0.23796 55 4XX -0.01196 0.00000 -0.00804 0.00417 0.00000 56 4YY 0.01217 0.00000 0.00093 0.00219 0.00000 57 4ZZ 0.00040 0.00000 0.00056 -0.00012 0.00000 58 4XY 0.00685 0.00000 -0.00852 0.01814 0.00000 59 4XZ 0.00000 -0.00884 0.00000 0.00000 -0.00212 60 4YZ 0.00000 -0.00135 0.00000 0.00000 0.00829 61 5 C 1S 0.03028 0.00000 -0.00336 0.00000 0.00000 62 2S -0.07038 0.00000 -0.00271 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.16578 0.00000 64 2PY 0.30990 0.00000 0.06218 0.00000 0.00000 65 2PZ 0.00000 0.28605 0.00000 0.00000 0.00000 66 3S -0.14218 0.00000 0.13937 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 -0.11989 0.00000 68 3PY 0.05838 0.00000 -0.07016 0.00000 0.00000 69 3PZ 0.00000 0.18093 0.00000 0.00000 0.00000 70 4XX -0.01115 0.00000 -0.00717 0.00000 0.00000 71 4YY 0.01973 0.00000 0.01113 0.00000 0.00000 72 4ZZ 0.00058 0.00000 -0.00127 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00888 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01894 75 4YZ 0.00000 -0.00913 0.00000 0.00000 0.00000 76 6 H 1S -0.00132 0.00000 -0.07443 -0.11035 0.00000 77 2S 0.00756 0.00000 -0.14545 -0.19279 0.00000 78 3PX -0.00168 0.00000 -0.00195 -0.00068 0.00000 79 3PY -0.00218 0.00000 -0.00196 0.00138 0.00000 80 3PZ 0.00000 0.00610 0.00000 0.00000 0.00840 81 7 H 1S -0.12980 0.00000 -0.03084 0.13873 0.00000 82 2S -0.17900 0.00000 -0.02081 0.23271 0.00000 83 3PX -0.00343 0.00000 -0.00199 -0.00127 0.00000 84 3PY -0.00018 0.00000 0.00381 0.00643 0.00000 85 3PZ 0.00000 0.00410 0.00000 0.00000 0.00737 86 8 H 1S -0.08595 0.00000 0.25145 -0.00001 0.00000 87 2S -0.09551 0.00000 0.39589 -0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00378 0.00000 89 3PY -0.00389 0.00000 0.00752 0.00000 0.00000 90 3PZ 0.00000 0.00138 0.00000 0.00000 0.00000 91 9 H 1S -0.12980 0.00000 -0.03085 -0.13873 0.00000 92 2S -0.17900 0.00000 -0.02082 -0.23271 0.00000 93 3PX 0.00343 0.00000 0.00199 -0.00127 0.00000 94 3PY -0.00018 0.00000 0.00381 -0.00643 0.00000 95 3PZ 0.00000 0.00410 0.00000 0.00000 -0.00737 96 10 H 1S -0.00131 0.00000 -0.07442 0.11035 0.00000 97 2S 0.00756 0.00000 -0.14544 0.19280 0.00000 98 3PX 0.00168 0.00000 0.00195 -0.00068 0.00000 99 3PY -0.00218 0.00000 -0.00196 -0.00138 0.00000 100 3PZ 0.00000 0.00610 0.00000 0.00000 -0.00840 101 11 H 1S 0.20182 0.00000 0.06893 0.00000 0.00000 102 2S 0.28031 0.00000 0.12085 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 104 3PY -0.00437 0.00000 -0.00081 0.00000 0.00000 105 3PZ 0.00000 0.00694 0.00000 0.00000 0.00000 106 12 B 1S -0.00882 0.00000 0.00501 0.00000 0.00000 107 2S 0.02259 0.00000 -0.02404 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00001 0.33194 0.00000 109 2PY 0.16141 0.00000 -0.32289 0.00001 0.00000 110 2PZ 0.00000 0.08698 0.00000 0.00000 0.00000 111 3S 0.06715 0.00000 -0.09258 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.13285 0.00000 113 3PY 0.07122 0.00000 -0.05758 0.00000 0.00000 114 3PZ 0.00000 0.05699 0.00000 0.00000 0.00000 115 4XX 0.00025 0.00000 -0.01925 0.00000 0.00000 116 4YY 0.00576 0.00000 0.01995 0.00000 0.00000 117 4ZZ -0.00027 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.02200 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01366 120 4YZ 0.00000 0.00818 0.00000 0.00000 0.00000 21 22 23 24 25 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.01094 0.21470 0.23249 0.26829 0.31517 1 1 C 1S 0.00000 0.00000 0.00000 0.04498 0.04555 2 2S 0.00000 0.00000 0.00000 -0.05193 -0.03897 3 2PX 0.00000 0.00000 0.00000 0.14037 0.20867 4 2PY 0.00000 0.00000 0.00000 -0.09147 -0.11333 5 2PZ 0.07620 -0.29164 -0.22490 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.79438 -1.05464 7 3PX 0.00000 0.00000 0.00000 0.26064 0.46538 8 3PY 0.00000 0.00000 0.00000 -0.11944 -0.49621 9 3PZ 0.05128 -0.41813 -0.32480 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.01282 -0.00294 11 4YY 0.00000 0.00000 0.00000 -0.00502 0.00328 12 4ZZ 0.00000 0.00000 0.00000 0.00422 0.00651 13 4XY 0.00000 0.00000 0.00000 -0.01206 -0.00458 14 4XZ 0.00975 0.00019 0.01785 0.00000 0.00000 15 4YZ 0.01802 -0.01891 0.01303 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.03263 0.02418 17 2S 0.00000 0.00000 0.00000 -0.06692 -0.00673 18 2PX 0.00000 0.00000 0.00000 0.07522 0.15502 19 2PY 0.00000 0.00000 0.00000 0.04348 0.08255 20 2PZ -0.25307 0.31040 -0.08679 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 -0.20850 -0.68764 22 3PX 0.00000 0.00000 0.00000 0.29702 0.31966 23 3PY 0.00000 0.00000 0.00000 0.21462 0.23956 24 3PZ -0.21044 0.44714 -0.14822 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00946 -0.00077 26 4YY 0.00000 0.00000 0.00000 -0.00012 0.00253 27 4ZZ 0.00000 0.00000 0.00000 -0.00144 0.00507 28 4XY 0.00000 0.00000 0.00000 0.01071 0.00693 29 4XZ -0.00432 -0.00382 0.01409 0.00000 0.00000 30 4YZ 0.00484 -0.01231 -0.02050 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.03263 -0.02418 32 2S 0.00000 0.00000 0.00000 -0.06692 0.00673 33 2PX 0.00000 0.00000 0.00000 -0.07522 0.15502 34 2PY 0.00000 0.00000 0.00000 0.04349 -0.08255 35 2PZ -0.25307 -0.31040 -0.08679 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.20850 0.68763 37 3PX 0.00000 0.00000 0.00000 -0.29702 0.31966 38 3PY 0.00000 0.00000 0.00000 0.21463 -0.23956 39 3PZ -0.21043 -0.44714 -0.14822 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00946 0.00077 41 4YY 0.00000 0.00000 0.00000 -0.00012 -0.00253 42 4ZZ 0.00000 0.00000 0.00000 -0.00144 -0.00507 43 4XY 0.00000 0.00000 0.00000 -0.01071 0.00693 44 4XZ 0.00432 -0.00382 -0.01409 0.00000 0.00000 45 4YZ 0.00484 0.01231 -0.02050 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.04498 -0.04555 47 2S 0.00000 0.00000 0.00000 -0.05193 0.03897 48 2PX 0.00000 0.00000 0.00000 -0.14037 0.20867 49 2PY 0.00000 0.00000 0.00000 -0.09146 0.11333 50 2PZ 0.07620 0.29164 -0.22490 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.79438 1.05464 52 3PX 0.00000 0.00000 0.00000 -0.26064 0.46539 53 3PY 0.00000 -0.00001 0.00000 -0.11944 0.49621 54 3PZ 0.05128 0.41813 -0.32480 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.01282 0.00294 56 4YY 0.00000 0.00000 0.00000 -0.00502 -0.00328 57 4ZZ 0.00000 0.00000 0.00000 0.00422 -0.00651 58 4XY 0.00000 0.00000 0.00000 0.01206 -0.00458 59 4XZ -0.00975 0.00019 -0.01785 0.00000 0.00000 60 4YZ 0.01802 0.01891 0.01303 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.04440 0.00000 62 2S 0.00000 0.00000 0.00000 -0.06421 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00075 64 2PY 0.00000 0.00000 0.00000 -0.18628 0.00000 65 2PZ 0.31879 0.00000 0.33549 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.59098 0.00001 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.37677 68 3PY 0.00000 0.00000 -0.00001 -0.52296 0.00001 69 3PZ 0.28667 0.00000 0.51702 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.00880 0.00000 71 4YY 0.00000 0.00000 0.00000 0.02021 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00233 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00918 74 4XZ 0.00000 0.02788 0.00000 0.00000 0.00000 75 4YZ 0.00015 0.00000 0.01194 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.04206 0.01700 77 2S 0.00000 0.00000 0.00000 0.87391 1.26927 78 3PX 0.00000 0.00000 0.00000 -0.00360 0.00066 79 3PY 0.00000 0.00000 0.00000 0.00126 0.00251 80 3PZ 0.00264 -0.01203 -0.00933 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 0.00000 0.04412 0.01754 82 2S 0.00000 0.00000 0.00000 0.64452 0.82263 83 3PX 0.00000 0.00000 0.00000 -0.00278 -0.00094 84 3PY 0.00000 0.00000 0.00000 -0.00034 0.00042 85 3PZ -0.00753 0.01199 -0.00337 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.02789 0.00000 87 2S 0.00000 0.00000 0.00000 0.07664 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00247 89 3PY 0.00000 0.00000 0.00000 -0.00340 0.00000 90 3PZ -0.00541 0.00000 0.01177 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.04412 -0.01754 92 2S 0.00000 0.00000 0.00000 0.64452 -0.82262 93 3PX 0.00000 0.00000 0.00000 0.00278 -0.00094 94 3PY 0.00000 0.00000 0.00000 -0.00034 -0.00042 95 3PZ -0.00753 -0.01199 -0.00337 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.04206 -0.01700 97 2S 0.00000 0.00000 0.00000 0.87391 -1.26927 98 3PX 0.00000 0.00000 0.00000 0.00360 0.00066 99 3PY 0.00000 0.00000 0.00000 0.00126 -0.00251 100 3PZ 0.00264 0.01203 -0.00933 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.04715 0.00000 102 2S 0.00000 0.00000 0.00000 1.03672 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00129 104 3PY 0.00000 0.00000 0.00000 0.00398 0.00000 105 3PZ 0.00961 0.00000 0.01432 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.02166 0.00000 107 2S 0.00000 0.00000 0.00000 -0.01404 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.02311 109 2PY 0.00000 0.00000 0.00000 0.05182 0.00000 110 2PZ -0.24274 0.00000 0.30846 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.29703 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 -0.15648 113 3PY 0.00000 0.00000 0.00000 -0.23562 0.00000 114 3PZ -0.20759 0.00000 0.54957 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 -0.01143 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00873 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00013 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 -0.00949 119 4XZ 0.00000 -0.02556 0.00000 0.00000 0.00000 120 4YZ -0.00919 0.00000 -0.00585 0.00000 0.00000 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.33511 0.35287 0.35784 0.37027 0.41017 1 1 C 1S -0.01507 0.06173 0.06822 0.00000 -0.00246 2 2S 0.03802 -0.09366 -0.14470 0.00000 0.01635 3 2PX 0.03985 0.07497 0.08468 0.00000 -0.02183 4 2PY 0.00406 -0.00776 -0.09815 0.00000 -0.08771 5 2PZ 0.00000 0.00000 0.00000 0.24671 0.00000 6 3S 0.07079 -0.98884 -0.33479 0.00000 -0.21241 7 3PX 0.17639 0.40004 0.93522 -0.00001 -0.18526 8 3PY 0.32266 -0.21123 -0.71986 0.00001 -0.27511 9 3PZ 0.00000 0.00000 0.00000 0.50505 0.00000 10 4XX 0.00150 -0.00596 0.00978 0.00000 0.00570 11 4YY -0.00546 0.01518 0.00862 0.00000 -0.01661 12 4ZZ 0.00118 0.00199 0.00037 0.00000 0.00384 13 4XY 0.00166 0.00693 0.01368 0.00000 0.00790 14 4XZ 0.00000 0.00000 0.00000 -0.01058 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00961 0.00000 16 2 C 1S -0.04184 -0.08448 -0.03296 0.00000 0.06236 17 2S 0.05219 0.08787 0.11011 0.00000 -0.09969 18 2PX -0.13934 -0.13938 -0.08900 0.00000 -0.02162 19 2PY -0.10364 -0.02373 -0.00868 0.00000 0.03300 20 2PZ 0.00000 0.00000 0.00000 -0.28704 0.00000 21 3S 0.81478 1.53222 -0.26522 0.00001 -0.92910 22 3PX -0.59174 -0.52954 -0.95715 0.00001 -0.14003 23 3PY -0.18893 -0.34968 -0.29944 0.00001 0.29809 24 3PZ 0.00000 0.00000 -0.00001 -0.58090 0.00000 25 4XX -0.00928 0.00831 -0.00246 0.00000 -0.01477 26 4YY 0.00627 -0.02111 -0.01051 0.00000 0.01418 27 4ZZ -0.00371 -0.01148 0.00626 0.00000 0.01058 28 4XY 0.00434 0.00266 -0.00008 0.00000 -0.01091 29 4XZ 0.00000 0.00000 0.00000 0.01380 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00337 0.00000 31 3 C 1S -0.04184 0.08448 -0.03295 0.00000 0.06236 32 2S 0.05219 -0.08788 0.11011 0.00000 -0.09969 33 2PX 0.13934 -0.13938 0.08899 0.00000 0.02161 34 2PY -0.10364 0.02373 -0.00868 0.00000 0.03300 35 2PZ 0.00000 0.00000 0.00000 -0.28704 0.00000 36 3S 0.81482 -1.53218 -0.26530 0.00000 -0.92910 37 3PX 0.59175 -0.52957 0.95712 -0.00001 0.14002 38 3PY -0.18894 0.34969 -0.29944 0.00001 0.29810 39 3PZ 0.00000 0.00000 -0.00001 -0.58090 0.00000 40 4XX -0.00928 -0.00831 -0.00246 0.00000 -0.01477 41 4YY 0.00627 0.02111 -0.01051 0.00000 0.01418 42 4ZZ -0.00371 0.01148 0.00626 0.00000 0.01058 43 4XY -0.00434 0.00266 0.00008 0.00000 0.01091 44 4XZ 0.00000 0.00000 0.00000 -0.01380 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00337 0.00000 46 4 C 1S -0.01507 -0.06174 0.06822 0.00000 -0.00246 47 2S 0.03802 0.09367 -0.14469 0.00000 0.01635 48 2PX -0.03985 0.07498 -0.08468 0.00000 0.02184 49 2PY 0.00406 0.00776 -0.09815 0.00000 -0.08771 50 2PZ 0.00000 0.00000 0.00000 0.24671 0.00000 51 3S 0.07079 0.98886 -0.33474 0.00000 -0.21241 52 3PX -0.17639 0.40009 -0.93520 0.00001 0.18527 53 3PY 0.32266 0.21127 -0.71985 0.00001 -0.27511 54 3PZ 0.00000 0.00000 0.00000 0.50505 0.00000 55 4XX 0.00150 0.00595 0.00978 0.00000 0.00570 56 4YY -0.00546 -0.01518 0.00862 0.00000 -0.01661 57 4ZZ 0.00118 -0.00199 0.00037 0.00000 0.00384 58 4XY -0.00166 0.00693 -0.01368 0.00000 -0.00790 59 4XZ 0.00000 0.00000 0.00000 0.01058 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00961 0.00000 61 5 C 1S 0.06810 0.00000 -0.07346 0.00000 -0.02527 62 2S -0.06380 0.00000 0.16494 0.00000 0.02989 63 2PX 0.00000 -0.07283 0.00000 0.00000 0.00000 64 2PY -0.25666 0.00000 0.06353 0.00000 -0.05258 65 2PZ 0.00000 0.00000 0.00000 -0.25170 0.00000 66 3S -1.52360 -0.00003 0.39653 -0.00001 0.61688 67 3PX 0.00000 -0.47152 0.00000 0.00000 0.00000 68 3PY -0.85682 -0.00004 1.21761 -0.00001 -0.21444 69 3PZ 0.00000 0.00000 0.00000 -0.49739 0.00000 70 4XX 0.00602 0.00000 -0.02268 0.00000 -0.00737 71 4YY -0.00547 0.00000 -0.00099 0.00000 0.00662 72 4ZZ 0.00867 0.00000 0.00530 0.00000 0.00052 73 4XY 0.00000 -0.01088 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 -0.01511 0.00000 76 6 H 1S -0.00327 -0.00052 0.02260 0.00000 -0.01964 77 2S -0.03987 0.87869 1.40425 -0.00002 0.04518 78 3PX 0.00135 0.00368 -0.00319 0.00000 -0.00378 79 3PY 0.00131 0.00552 -0.00122 0.00000 -0.00876 80 3PZ 0.00000 0.00000 0.00000 0.01360 0.00000 81 7 H 1S -0.02054 0.01407 -0.03362 0.00000 -0.04498 82 2S -1.08224 -1.20424 -0.99165 0.00002 0.29753 83 3PX 0.00277 -0.00357 -0.00058 0.00000 -0.00102 84 3PY -0.00520 0.00624 0.00349 0.00000 0.00054 85 3PZ 0.00000 0.00000 0.00000 -0.01414 0.00000 86 8 H 1S -0.01610 0.00000 0.01346 0.00000 -0.05466 87 2S -0.24915 0.00000 0.23451 -0.00002 -2.08329 88 3PX 0.00000 0.00669 0.00000 0.00000 0.00000 89 3PY 0.00185 0.00000 -0.00155 0.00000 0.00940 90 3PZ 0.00000 0.00000 0.00000 0.01537 0.00000 91 9 H 1S -0.02054 -0.01406 -0.03362 0.00000 -0.04498 92 2S -1.08226 1.20427 -0.99159 0.00002 0.29755 93 3PX -0.00277 -0.00357 0.00058 0.00000 0.00102 94 3PY -0.00520 -0.00624 0.00349 0.00000 0.00054 95 3PZ 0.00000 0.00000 0.00000 -0.01414 0.00000 96 10 H 1S -0.00327 0.00052 0.02260 0.00000 -0.01964 97 2S -0.03987 -0.87877 1.40420 -0.00002 0.04516 98 3PX -0.00135 0.00367 0.00319 0.00000 0.00378 99 3PY 0.00131 -0.00552 -0.00122 0.00000 -0.00876 100 3PZ 0.00000 0.00000 0.00000 0.01360 0.00000 101 11 H 1S 0.00342 0.00000 -0.02864 0.00000 0.02898 102 2S 1.63576 0.00005 -1.38839 0.00002 0.06840 103 3PX 0.00000 -0.00750 0.00000 0.00000 0.00000 104 3PY -0.00044 0.00000 -0.00078 0.00000 0.00163 105 3PZ 0.00000 0.00000 0.00000 -0.01439 0.00000 106 12 B 1S 0.01046 0.00000 0.01787 0.00000 -0.13676 107 2S -0.00607 0.00000 0.00424 0.00000 0.01713 108 2PX 0.00000 0.06557 0.00000 0.00000 0.00000 109 2PY -0.14679 0.00000 -0.05389 0.00000 -0.30774 110 2PZ 0.00000 0.00000 0.00000 0.23023 0.00000 111 3S 0.30508 -0.00003 0.82976 0.00000 2.67406 112 3PX -0.00001 0.97780 0.00002 0.00000 0.00000 113 3PY 0.04649 -0.00002 0.76862 -0.00002 -0.74596 114 3PZ 0.00000 0.00000 0.00001 0.73705 -0.00001 115 4XX 0.01203 0.00000 0.01927 0.00000 0.01904 116 4YY -0.00325 0.00000 0.01865 0.00000 0.00743 117 4ZZ -0.00051 0.00000 -0.00092 0.00000 0.01460 118 4XY 0.00000 -0.00588 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.01785 0.00000 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.45221 0.48962 0.50922 0.51675 0.61203 1 1 C 1S 0.00112 0.03915 0.08086 0.01716 -0.07030 2 2S -0.00897 -0.13340 -0.08946 0.00794 -0.14838 3 2PX -0.04939 -0.05781 -0.22371 -0.14135 -0.03974 4 2PY 0.11602 0.15632 -0.01865 -0.11082 -0.09424 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.24217 -0.54376 -2.42256 -0.51712 3.36851 7 3PX -0.54358 -0.25957 -1.08253 -1.66996 1.53333 8 3PY 0.36154 0.29714 0.19255 -1.15286 -1.39456 9 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 10 4XX 0.00175 0.00128 -0.01719 0.03335 -0.00792 11 4YY 0.00862 -0.01457 0.01474 -0.02965 -0.02022 12 4ZZ -0.00296 0.00527 0.00114 0.00118 0.00388 13 4XY -0.02075 0.00054 0.01475 -0.00081 -0.02187 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 -0.04871 0.04473 -0.01975 0.01260 0.07462 17 2S 0.02319 -0.04060 0.02829 -0.01746 -0.09077 18 2PX 0.20907 -0.07864 0.05472 0.02309 0.01895 19 2PY -0.03699 0.03449 0.17207 -0.22119 -0.12878 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 1.31883 -1.28432 0.17231 -0.46477 -3.13914 22 3PX 1.07992 -1.54718 0.35404 0.61012 -1.55378 23 3PY -0.31731 0.56697 1.06781 -0.84801 -1.63811 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 4XX 0.01299 0.02463 -0.00709 0.00278 -0.02957 26 4YY -0.02047 -0.03228 0.00326 0.00364 -0.01148 27 4ZZ -0.00983 0.02310 0.00267 -0.00900 0.03265 28 4XY 0.00124 0.00105 -0.02832 -0.01295 0.02663 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 0.04871 0.04472 0.01975 0.01260 0.07462 32 2S -0.02319 -0.04060 -0.02829 -0.01746 -0.09077 33 2PX 0.20907 0.07863 0.05472 -0.02309 -0.01895 34 2PY 0.03698 0.03449 -0.17205 -0.22120 -0.12879 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.31886 -1.28428 -0.17228 -0.46479 -3.13916 37 3PX 1.07995 1.54716 0.35411 -0.61010 1.55376 38 3PY 0.31731 0.56694 -1.06773 -0.84812 -1.63815 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 40 4XX -0.01299 0.02463 0.00709 0.00278 -0.02957 41 4YY 0.02047 -0.03228 -0.00326 0.00364 -0.01148 42 4ZZ 0.00983 0.02310 -0.00266 -0.00900 0.03265 43 4XY 0.00124 -0.00105 -0.02832 0.01295 -0.02663 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 -0.00112 0.03915 -0.08086 0.01715 -0.07030 47 2S 0.00897 -0.13340 0.08946 0.00795 -0.14838 48 2PX -0.04939 0.05781 -0.22372 0.14133 0.03973 49 2PY -0.11601 0.15632 0.01866 -0.11082 -0.09424 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.24219 -0.54377 2.42260 -0.51686 3.36852 52 3PX -0.54357 0.25959 -1.08269 1.66984 -1.53333 53 3PY -0.36153 0.29714 -0.19243 -1.15289 -1.39459 54 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 55 4XX -0.00175 0.00128 0.01718 0.03335 -0.00792 56 4YY -0.00862 -0.01457 -0.01474 -0.02965 -0.02023 57 4ZZ 0.00296 0.00527 -0.00114 0.00118 0.00388 58 4XY -0.02075 -0.00054 0.01475 0.00081 0.02187 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 -0.01701 0.00000 -0.09866 0.07091 62 2S 0.00000 -0.01947 0.00000 0.08180 -0.14974 63 2PX 0.07491 0.00000 -0.17403 -0.00001 0.00000 64 2PY 0.00000 -0.09736 0.00001 -0.18159 0.15145 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.25944 -0.00016 3.42391 -2.27519 67 3PX 0.05795 0.00001 -2.12819 -0.00011 0.00002 68 3PY -0.00001 -0.58098 0.00008 -1.51689 2.21345 69 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00002 70 4XX 0.00000 -0.00091 0.00000 -0.01695 -0.05376 71 4YY 0.00000 -0.01982 0.00000 0.02943 0.01950 72 4ZZ 0.00000 0.00658 0.00000 -0.00600 0.01269 73 4XY 0.00114 0.00000 -0.04575 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 H 1S 0.04552 -0.02401 -0.09350 0.05739 0.02575 77 2S -0.66024 -0.32079 -0.43190 -0.41241 0.56094 78 3PX 0.00027 -0.00337 0.00826 -0.01613 0.00294 79 3PY 0.00771 -0.00627 0.00255 -0.01695 -0.00331 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.07428 0.02743 -0.08470 -0.04692 -0.02536 82 2S 0.81301 -0.60247 0.50265 0.05521 -0.70235 83 3PX -0.00713 -0.01557 0.00059 0.00448 0.00252 84 3PY 0.00813 0.01271 0.01188 0.00620 -0.02332 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.03806 0.00000 -0.04842 -0.16768 87 2S -0.00001 1.45189 -0.00003 0.70549 1.47011 88 3PX 0.02082 0.00000 -0.00157 0.00000 0.00000 89 3PY 0.00000 -0.00344 0.00000 0.00092 -0.00034 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.07428 0.02743 0.08471 -0.04691 -0.02536 92 2S -0.81302 -0.60244 -0.50266 0.05516 -0.70235 93 3PX -0.00713 0.01557 0.00059 -0.00448 -0.00252 94 3PY -0.00813 0.01271 -0.01188 0.00620 -0.02332 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.04552 -0.02401 0.09350 0.05740 0.02575 97 2S 0.66024 -0.32080 0.43194 -0.41237 0.56095 98 3PX 0.00027 0.00337 0.00826 0.01613 -0.00294 99 3PY -0.00771 -0.00627 -0.00255 -0.01696 -0.00331 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 -0.03342 -0.00001 0.11773 0.13974 102 2S 0.00001 0.47906 -0.00002 0.53540 -1.03046 103 3PX 0.00242 0.00000 -0.03161 0.00000 0.00000 104 3PY 0.00000 -0.00295 0.00000 0.00705 0.01132 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.06442 0.00000 0.01969 0.00893 107 2S 0.00000 -0.16650 -0.00001 0.14604 -0.85657 108 2PX 0.01835 0.00000 -0.12235 -0.00001 0.00000 109 2PY 0.00000 0.21165 -0.00001 0.14429 0.03510 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 3S 0.00004 3.11712 0.00011 -1.89414 2.44721 112 3PX 2.36678 -0.00003 -0.78405 -0.00005 0.00000 113 3PY 0.00001 2.97206 0.00001 0.01299 2.86329 114 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4XX 0.00000 0.01331 0.00000 0.01935 -0.00982 116 4YY 0.00000 0.02389 0.00000 -0.02572 -0.04221 117 4ZZ 0.00000 0.00984 0.00000 -0.00607 -0.01816 118 4XY -0.01316 0.00000 -0.00047 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.61783 0.67919 0.69090 0.73803 0.76090 1 1 C 1S 0.00989 0.00000 -0.02695 0.03756 0.00000 2 2S -0.03355 0.00000 -0.06576 -0.15175 0.00000 3 2PX -0.05450 0.00000 0.00928 0.19643 0.00000 4 2PY 0.01384 0.00000 0.00468 0.50416 0.00000 5 2PZ 0.00000 0.22217 0.00000 0.00000 0.49757 6 3S -0.06288 0.00000 1.12112 -0.29529 -0.00001 7 3PX 1.10716 0.00000 0.22775 0.30365 -0.00001 8 3PY 2.40408 0.00000 -0.54242 1.12709 0.00001 9 3PZ 0.00002 -0.15670 0.00000 0.00001 -0.42024 10 4XX -0.01983 0.00000 -0.00320 0.01815 0.00000 11 4YY 0.01824 0.00000 -0.01962 -0.00012 0.00000 12 4ZZ 0.00098 0.00000 0.00465 -0.01496 0.00000 13 4XY -0.03690 0.00000 -0.03777 0.01573 0.00000 14 4XZ 0.00000 -0.00028 0.00000 0.00000 0.03112 15 4YZ 0.00000 0.00308 0.00000 0.00000 -0.00129 16 2 C 1S -0.04092 0.00000 0.02132 -0.05131 0.00000 17 2S 0.05659 0.00000 0.05806 -0.04034 0.00000 18 2PX -0.00708 0.00000 0.04790 0.10413 0.00000 19 2PY 0.21501 0.00000 -0.16681 0.01829 0.00000 20 2PZ 0.00000 0.17228 0.00000 0.00000 0.14923 21 3S 1.28820 0.00000 -1.09829 0.65284 0.00001 22 3PX -0.18439 0.00000 -0.29036 -0.50666 0.00001 23 3PY 1.40649 0.00000 -0.67811 1.74215 0.00000 24 3PZ 0.00000 0.01037 0.00000 0.00001 -0.14476 25 4XX -0.01817 0.00000 0.01040 -0.01425 0.00000 26 4YY 0.00792 0.00000 -0.00215 -0.08155 0.00000 27 4ZZ 0.01238 0.00000 -0.00210 0.03354 0.00000 28 4XY 0.04118 0.00000 0.03947 -0.00980 0.00000 29 4XZ 0.00000 0.03159 0.00000 0.00000 -0.02040 30 4YZ 0.00000 -0.00632 0.00000 0.00000 0.02042 31 3 C 1S 0.04092 0.00000 0.02132 0.05131 0.00000 32 2S -0.05659 0.00000 0.05807 0.04034 0.00000 33 2PX -0.00708 0.00000 -0.04791 0.10413 0.00000 34 2PY -0.21500 0.00000 -0.16681 -0.01828 0.00000 35 2PZ 0.00000 0.17228 0.00000 0.00000 0.14923 36 3S -1.28816 0.00000 -1.09828 -0.65287 0.00001 37 3PX -0.18443 0.00000 0.29035 -0.50666 -0.00001 38 3PY -1.40647 0.00000 -0.67812 -1.74217 0.00001 39 3PZ 0.00000 0.01037 0.00000 0.00000 -0.14476 40 4XX 0.01817 0.00000 0.01040 0.01425 0.00000 41 4YY -0.00792 0.00000 -0.00215 0.08155 0.00000 42 4ZZ -0.01238 0.00000 -0.00210 -0.03354 0.00000 43 4XY 0.04118 0.00000 -0.03947 -0.00980 0.00000 44 4XZ 0.00000 -0.03159 0.00000 0.00000 0.02040 45 4YZ 0.00000 -0.00632 0.00000 0.00000 0.02042 46 4 C 1S -0.00989 0.00000 -0.02695 -0.03756 0.00000 47 2S 0.03356 0.00000 -0.06576 0.15175 -0.00001 48 2PX -0.05450 0.00000 -0.00928 0.19642 0.00000 49 2PY -0.01384 0.00000 0.00469 -0.50416 0.00000 50 2PZ 0.00000 0.22217 0.00000 0.00000 0.49757 51 3S 0.06286 0.00000 1.12113 0.29533 -0.00001 52 3PX 1.10715 0.00000 -0.22775 0.30363 0.00001 53 3PY -2.40407 0.00000 -0.54243 -1.12711 0.00001 54 3PZ -0.00001 -0.15670 0.00000 0.00000 -0.42024 55 4XX 0.01983 0.00000 -0.00319 -0.01815 0.00000 56 4YY -0.01824 0.00000 -0.01962 0.00012 0.00000 57 4ZZ -0.00098 0.00000 0.00465 0.01496 0.00000 58 4XY -0.03690 0.00000 0.03777 0.01573 0.00000 59 4XZ 0.00000 0.00028 0.00000 0.00000 -0.03112 60 4YZ 0.00000 0.00308 0.00000 0.00000 -0.00129 61 5 C 1S 0.00000 0.00000 0.03444 0.00000 0.00000 62 2S 0.00000 0.00000 -0.17728 0.00000 0.00000 63 2PX 0.39687 0.00000 0.00000 -0.26849 0.00000 64 2PY 0.00000 0.00000 0.15265 0.00000 0.00000 65 2PZ 0.00000 0.14982 0.00000 0.00000 0.64808 66 3S 0.00000 0.00000 -0.28779 -0.00001 0.00001 67 3PX 1.94300 0.00000 0.00000 1.91556 0.00000 68 3PY -0.00001 0.00000 0.51875 0.00000 -0.00001 69 3PZ 0.00000 -0.06806 0.00000 0.00000 -0.54092 70 4XX 0.00000 0.00000 -0.02607 0.00000 0.00000 71 4YY 0.00000 0.00000 0.02777 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.01136 0.00000 0.00000 73 4XY -0.02950 0.00000 0.00000 0.02966 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00231 0.00000 0.00000 -0.03869 76 6 H 1S 0.08795 0.00000 0.06805 0.05517 0.00000 77 2S -0.26205 0.00000 0.00671 -0.16669 -0.00001 78 3PX 0.00952 0.00000 -0.00184 -0.01092 0.00000 79 3PY 0.02333 0.00000 0.00237 -0.00912 0.00000 80 3PZ 0.00000 0.00573 0.00000 0.00000 -0.00310 81 7 H 1S 0.04575 0.00000 0.17399 -0.13101 0.00000 82 2S -0.00831 0.00000 -0.14772 -0.05833 0.00000 83 3PX 0.00658 0.00000 -0.01216 -0.00210 0.00000 84 3PY -0.02390 0.00000 -0.00026 0.02680 0.00000 85 3PZ 0.00000 -0.00545 0.00000 0.00000 0.00486 86 8 H 1S 0.00000 0.00000 0.37844 0.00000 0.00000 87 2S -0.00001 0.00001 1.07894 0.00001 0.00000 88 3PX 0.00424 0.00000 0.00000 0.00390 0.00000 89 3PY 0.00000 0.00000 0.02437 0.00000 0.00000 90 3PZ 0.00000 0.00742 0.00000 0.00000 0.00636 91 9 H 1S -0.04576 0.00000 0.17399 0.13102 0.00000 92 2S 0.00833 0.00000 -0.14772 0.05832 0.00000 93 3PX 0.00658 0.00000 0.01216 -0.00210 0.00000 94 3PY 0.02390 0.00000 -0.00026 -0.02680 0.00000 95 3PZ 0.00000 -0.00545 0.00000 0.00000 0.00486 96 10 H 1S -0.08796 0.00000 0.06805 -0.05516 0.00000 97 2S 0.26205 0.00000 0.00671 0.16670 -0.00001 98 3PX 0.00952 0.00000 0.00184 -0.01092 0.00000 99 3PY -0.02333 0.00000 0.00237 0.00912 0.00000 100 3PZ 0.00000 0.00573 0.00000 0.00000 -0.00310 101 11 H 1S 0.00000 0.00000 0.15182 0.00000 0.00000 102 2S 0.00001 0.00000 -0.39065 0.00000 0.00000 103 3PX -0.01507 0.00000 0.00000 0.03028 0.00000 104 3PY 0.00000 0.00000 0.00681 0.00000 0.00000 105 3PZ 0.00000 0.00206 0.00000 0.00000 -0.00243 106 12 B 1S 0.00000 0.00000 0.02949 0.00000 0.00000 107 2S 0.00001 0.00002 0.74548 0.00000 -0.00001 108 2PX 0.50167 0.00000 0.00000 0.07042 0.00000 109 2PY 0.00000 -0.00001 -0.66330 0.00000 0.00000 110 2PZ 0.00000 1.07696 -0.00001 0.00000 -0.44897 111 3S -0.00002 -0.00003 -1.35440 0.00000 0.00000 112 3PX -1.52174 0.00000 -0.00001 -1.58178 0.00000 113 3PY -0.00002 0.00002 2.13344 0.00002 -0.00001 114 3PZ 0.00000 -1.06584 0.00002 0.00000 0.61979 115 4XX 0.00000 0.00000 0.05385 0.00000 0.00000 116 4YY 0.00000 0.00000 0.12956 0.00000 0.00000 117 4ZZ 0.00000 0.00000 -0.02881 0.00000 0.00000 118 4XY -0.01932 0.00000 0.00000 -0.07574 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.02645 0.00000 0.00000 -0.03836 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.78828 0.80227 0.80416 0.81754 0.82596 1 1 C 1S -0.04712 0.00000 0.02646 0.06299 -0.01733 2 2S -0.06876 0.00001 -0.43456 0.25484 0.06292 3 2PX 0.28353 0.00001 -0.39520 -0.09988 0.16225 4 2PY 0.07469 0.00000 -0.35566 -0.03910 0.04010 5 2PZ 0.00000 0.60077 0.00001 0.00000 0.00000 6 3S 0.70727 0.00000 0.11083 -0.04629 -0.07544 7 3PX -0.09644 0.00001 -0.01543 0.12834 0.70944 8 3PY -0.34946 0.00000 0.66108 0.17008 1.56934 9 3PZ -0.00001 -0.64266 -0.00001 0.00001 0.00001 10 4XX -0.08898 0.00000 -0.02017 0.10410 -0.01892 11 4YY -0.03235 0.00000 -0.04258 0.11709 -0.01346 12 4ZZ 0.04656 0.00000 -0.00066 -0.06567 0.01495 13 4XY 0.04382 0.00000 0.02040 0.01464 -0.00835 14 4XZ 0.00000 0.02627 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.03430 0.00000 0.00000 0.00000 16 2 C 1S -0.00649 0.00000 -0.00057 0.00371 0.03751 17 2S -0.01917 0.00000 -0.00667 0.30947 -0.09224 18 2PX 0.29932 0.00000 0.07148 -0.07663 -0.15587 19 2PY -0.23036 0.00000 0.01232 0.39381 0.14967 20 2PZ 0.00000 0.45071 0.00000 0.00000 0.00000 21 3S -0.57699 -0.00001 0.37319 -0.22636 0.70049 22 3PX -0.70122 0.00000 0.04176 0.17030 -0.54115 23 3PY -0.08542 0.00000 -0.02732 -0.42479 1.28766 24 3PZ 0.00000 -0.37650 0.00000 0.00000 0.00001 25 4XX -0.06659 0.00000 -0.01734 0.06095 0.07100 26 4YY -0.00048 0.00000 0.03341 0.02348 0.03320 27 4ZZ 0.03006 0.00000 0.00094 -0.01427 -0.04280 28 4XY -0.02173 0.00000 -0.00565 -0.00439 -0.04968 29 4XZ 0.00000 0.02116 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.03516 0.00000 0.00000 0.00000 31 3 C 1S -0.00648 0.00000 -0.00057 -0.00371 -0.03751 32 2S -0.01917 0.00000 -0.00665 -0.30947 0.09224 33 2PX -0.29932 0.00000 -0.07148 -0.07663 -0.15588 34 2PY -0.23036 0.00000 0.01234 -0.39381 -0.14967 35 2PZ 0.00000 -0.45071 -0.00001 0.00000 0.00001 36 3S -0.57699 -0.00001 0.37317 0.22641 -0.70047 37 3PX 0.70122 0.00000 -0.04178 0.17028 -0.54117 38 3PY -0.08543 0.00000 -0.02736 0.42479 -1.28764 39 3PZ 0.00000 0.37650 0.00001 0.00000 -0.00001 40 4XX -0.06659 0.00000 -0.01734 -0.06095 -0.07100 41 4YY -0.00048 0.00000 0.03341 -0.02348 -0.03320 42 4ZZ 0.03006 0.00000 0.00094 0.01427 0.04280 43 4XY 0.02173 0.00000 0.00565 -0.00439 -0.04968 44 4XZ 0.00000 0.02116 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.03516 0.00000 0.00000 0.00000 46 4 C 1S -0.04712 0.00000 0.02646 -0.06299 0.01733 47 2S -0.06876 0.00001 -0.43455 -0.25487 -0.06292 48 2PX -0.28353 -0.00001 0.39521 -0.09985 0.16225 49 2PY 0.07469 0.00001 -0.35567 0.03909 -0.04009 50 2PZ 0.00000 -0.60077 -0.00001 0.00001 0.00000 51 3S 0.70727 0.00000 0.11084 0.04627 0.07542 52 3PX 0.09644 0.00000 0.01543 0.12835 0.70945 53 3PY -0.34948 -0.00002 0.66107 -0.17004 -1.56934 54 3PZ -0.00001 0.64266 0.00001 -0.00001 -0.00001 55 4XX -0.08899 0.00000 -0.02017 -0.10410 0.01892 56 4YY -0.03236 0.00000 -0.04258 -0.11709 0.01346 57 4ZZ 0.04656 0.00000 -0.00067 0.06567 -0.01495 58 4XY -0.04382 0.00000 -0.02040 0.01464 -0.00835 59 4XZ 0.00000 0.02627 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.03430 0.00000 0.00000 0.00000 61 5 C 1S 0.04213 0.00000 -0.09994 0.00000 0.00000 62 2S -0.23183 0.00001 -0.35352 -0.00001 0.00000 63 2PX -0.00001 0.00000 0.00002 -0.62962 0.35822 64 2PY 0.04466 0.00000 -0.13624 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 66 3S 0.01615 -0.00002 0.77361 0.00003 0.00000 67 3PX 0.00002 0.00001 -0.00002 0.88878 1.44645 68 3PY 0.52891 0.00001 -0.33504 -0.00003 -0.00002 69 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 70 4XX 0.07139 0.00000 -0.14351 -0.00001 0.00000 71 4YY -0.06680 0.00000 -0.14886 0.00000 0.00000 72 4ZZ -0.01049 0.00000 0.08960 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.04240 0.03373 74 4XZ 0.00000 -0.03566 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.42620 0.00000 -0.07897 0.33431 -0.08092 77 2S 0.22574 0.00001 -0.28575 -0.03290 -0.05228 78 3PX 0.00996 0.00000 0.00577 -0.02349 0.01089 79 3PY -0.01436 0.00000 0.00029 0.01160 0.02065 80 3PZ 0.00000 -0.00817 0.00000 0.00000 0.00000 81 7 H 1S -0.27454 0.00000 -0.04035 0.10583 0.15864 82 2S -0.09174 0.00000 0.10100 0.08661 -0.10189 83 3PX -0.00270 0.00000 -0.00014 -0.01078 -0.02876 84 3PY 0.01129 0.00000 -0.01291 -0.00567 0.02960 85 3PZ 0.00000 -0.00520 0.00000 0.00000 0.00000 86 8 H 1S -0.00325 0.00000 0.02204 0.00000 0.00000 87 2S 0.59102 0.00000 0.18875 -0.00001 -0.00001 88 3PX 0.00000 0.00000 0.00000 -0.01697 -0.03195 89 3PY 0.00184 0.00000 0.00415 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.27454 0.00000 -0.04035 -0.10583 -0.15865 92 2S -0.09174 0.00000 0.10100 -0.08660 0.10189 93 3PX 0.00270 0.00000 0.00014 -0.01078 -0.02876 94 3PY 0.01129 0.00000 -0.01291 0.00567 -0.02960 95 3PZ 0.00000 0.00520 0.00000 0.00000 0.00000 96 10 H 1S -0.42620 0.00000 -0.07895 -0.33430 0.08092 97 2S 0.22574 0.00001 -0.28575 0.03287 0.05227 98 3PX -0.00996 0.00000 -0.00577 -0.02349 0.01089 99 3PY -0.01436 0.00000 0.00029 -0.01160 -0.02065 100 3PZ 0.00000 0.00817 0.00000 0.00000 0.00000 101 11 H 1S -0.17531 0.00001 -0.52230 -0.00001 0.00000 102 2S -0.14117 -0.00001 0.27407 0.00001 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00109 0.01604 104 3PY -0.00217 0.00000 -0.03712 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.05101 0.00000 0.01740 0.00000 0.00000 107 2S 0.16255 0.00000 -0.00526 -0.00001 -0.00001 108 2PX 0.00000 0.00000 0.00000 -0.19372 -1.07582 109 2PY -0.07220 0.00000 -0.15302 -0.00001 -0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.22547 0.00001 -0.41645 -0.00001 0.00001 112 3PX -0.00001 0.00000 -0.00001 0.30983 -0.31072 113 3PY 0.88593 0.00000 0.22334 -0.00001 -0.00001 114 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 115 4XX 0.14347 0.00000 0.01499 0.00000 0.00000 116 4YY -0.02977 0.00000 0.00904 0.00000 0.00000 117 4ZZ -0.04278 0.00000 -0.02262 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.04024 0.09581 119 4XZ 0.00000 -0.03582 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.83739 0.85614 0.86860 0.93701 0.98930 1 1 C 1S -0.06305 0.00000 0.00000 0.00000 0.01210 2 2S 0.19949 0.00000 0.00000 0.00000 0.25540 3 2PX 0.01694 0.00000 0.00000 0.00000 -0.20909 4 2PY -0.26738 0.00000 0.00001 0.00000 0.04057 5 2PZ 0.00000 0.28177 -0.47228 0.45507 0.00000 6 3S 1.05465 0.00001 0.00000 -0.00001 2.09906 7 3PX 0.76448 0.00001 0.00001 -0.00002 1.58231 8 3PY -0.34827 0.00000 0.00000 0.00001 -1.21501 9 3PZ 0.00000 -0.49963 0.80015 -1.12245 -0.00001 10 4XX -0.01191 0.00000 0.00000 0.00000 0.05232 11 4YY -0.02700 0.00000 0.00000 0.00000 0.07893 12 4ZZ 0.03171 0.00000 0.00000 0.00000 -0.03080 13 4XY 0.04822 0.00000 0.00000 0.00000 0.06429 14 4XZ 0.00000 -0.01914 -0.01445 0.00567 0.00000 15 4YZ 0.00000 -0.03004 -0.01368 0.00664 0.00000 16 2 C 1S 0.08607 0.00000 0.00000 0.00000 0.02512 17 2S -0.07302 0.00000 0.00000 0.00000 0.06075 18 2PX -0.24862 0.00000 0.00000 0.00000 0.21583 19 2PY -0.08363 0.00000 0.00000 0.00000 0.37125 20 2PZ -0.00001 0.46997 0.62572 -0.57672 0.00000 21 3S -0.95951 0.00000 0.00000 0.00001 -2.36037 22 3PX -0.36820 0.00000 -0.00001 0.00001 -1.75240 23 3PY -0.39157 0.00000 0.00001 0.00000 -1.86318 24 3PZ 0.00000 -0.54937 -0.93410 1.16663 -0.00001 25 4XX 0.07854 0.00000 0.00000 0.00000 -0.04039 26 4YY 0.04631 0.00000 0.00000 0.00000 -0.01120 27 4ZZ -0.06476 0.00000 0.00000 0.00000 0.02524 28 4XY -0.02340 0.00000 0.00000 0.00000 -0.04512 29 4XZ 0.00000 0.00919 0.01400 -0.00622 0.00000 30 4YZ 0.00000 0.01882 -0.00057 0.00331 0.00000 31 3 C 1S 0.08607 0.00000 0.00000 0.00000 0.02512 32 2S -0.07302 0.00000 0.00000 0.00000 0.06076 33 2PX 0.24862 0.00000 0.00000 0.00000 -0.21583 34 2PY -0.08364 0.00000 0.00000 0.00000 0.37125 35 2PZ 0.00000 0.46997 -0.62572 -0.57672 0.00000 36 3S -0.95952 0.00000 0.00000 0.00002 -2.36038 37 3PX 0.36818 0.00000 -0.00001 -0.00002 1.75241 38 3PY -0.39160 0.00000 -0.00001 0.00000 -1.86320 39 3PZ 0.00000 -0.54936 0.93410 1.16663 0.00000 40 4XX 0.07854 0.00000 0.00000 0.00000 -0.04038 41 4YY 0.04630 0.00000 0.00000 0.00000 -0.01120 42 4ZZ -0.06476 0.00000 0.00000 0.00000 0.02524 43 4XY 0.02340 0.00000 0.00000 0.00000 0.04512 44 4XZ 0.00000 -0.00919 0.01400 0.00622 0.00000 45 4YZ 0.00000 0.01882 0.00057 0.00331 0.00000 46 4 C 1S -0.06305 0.00000 0.00000 0.00000 0.01210 47 2S 0.19948 0.00000 0.00000 0.00000 0.25540 48 2PX -0.01694 0.00000 0.00000 0.00000 0.20909 49 2PY -0.26738 0.00000 -0.00001 0.00000 0.04058 50 2PZ 0.00000 0.28176 0.47228 0.45507 0.00000 51 3S 1.05466 0.00001 0.00000 -0.00001 2.09906 52 3PX -0.76446 -0.00001 0.00001 0.00002 -1.58234 53 3PY -0.34831 0.00000 0.00000 0.00001 -1.21502 54 3PZ 0.00000 -0.49963 -0.80015 -1.12245 -0.00001 55 4XX -0.01191 0.00000 0.00000 0.00000 0.05231 56 4YY -0.02700 0.00000 0.00000 0.00000 0.07893 57 4ZZ 0.03171 0.00000 0.00000 0.00000 -0.03080 58 4XY -0.04822 0.00000 0.00000 0.00000 -0.06429 59 4XZ 0.00000 0.01914 -0.01445 -0.00567 0.00000 60 4YZ 0.00000 -0.03004 0.01368 0.00664 0.00000 61 5 C 1S 0.02919 0.00000 0.00000 0.00000 0.01741 62 2S -0.14250 0.00000 0.00000 0.00000 0.43391 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.01578 0.00001 0.00000 0.00001 -0.70115 65 2PZ 0.00001 -0.75273 0.00000 -0.39971 0.00000 66 3S -0.93461 -0.00001 0.00000 0.00003 -2.07230 67 3PX 0.00003 0.00000 0.00001 0.00000 0.00002 68 3PY 1.06533 0.00000 0.00000 -0.00003 3.06071 69 3PZ 0.00000 1.16990 0.00000 1.05746 0.00002 70 4XX -0.01994 0.00000 0.00000 0.00000 0.00947 71 4YY -0.02198 0.00000 0.00000 0.00000 0.02710 72 4ZZ -0.00047 0.00000 0.00000 0.00000 0.00539 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.02363 0.00000 0.00000 75 4YZ 0.00000 0.02690 0.00000 -0.01025 0.00000 76 6 H 1S -0.23219 0.00000 0.00000 0.00000 -0.07156 77 2S 0.56946 0.00000 0.00000 -0.00001 0.92580 78 3PX 0.01269 0.00000 0.00000 0.00000 0.02190 79 3PY -0.00766 0.00000 0.00000 0.00000 -0.00615 80 3PZ 0.00000 -0.00296 0.00768 -0.01735 0.00000 81 7 H 1S 0.24882 0.00000 0.00000 0.00000 -0.09218 82 2S -0.31518 0.00000 0.00000 0.00000 -0.74620 83 3PX -0.01209 0.00000 0.00000 0.00000 -0.02574 84 3PY -0.00001 0.00000 0.00000 0.00000 -0.02291 85 3PZ 0.00000 -0.00431 -0.00550 0.01369 0.00000 86 8 H 1S -0.12175 0.00000 0.00000 0.00000 -0.05272 87 2S 0.44654 0.00000 0.00000 -0.00001 2.67602 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.01096 0.00000 0.00000 0.00000 0.02233 90 3PZ 0.00000 0.00891 0.00000 -0.02111 0.00000 91 9 H 1S 0.24882 0.00000 0.00000 0.00000 -0.09217 92 2S -0.31518 0.00000 0.00000 0.00001 -0.74622 93 3PX 0.01209 0.00000 0.00000 0.00000 0.02574 94 3PY -0.00001 0.00000 0.00000 0.00000 -0.02291 95 3PZ 0.00000 -0.00431 0.00550 0.01369 0.00000 96 10 H 1S -0.23219 0.00000 0.00000 0.00000 -0.07157 97 2S 0.56946 0.00000 0.00000 -0.00001 0.92583 98 3PX -0.01269 0.00000 0.00000 0.00000 -0.02190 99 3PY -0.00766 0.00000 0.00000 0.00000 -0.00615 100 3PZ 0.00000 -0.00296 -0.00768 -0.01735 0.00000 101 11 H 1S -0.05460 0.00000 0.00000 0.00000 0.08194 102 2S -0.51029 0.00000 0.00000 0.00001 -1.42111 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00227 0.00000 0.00000 0.00000 0.06431 105 3PZ 0.00000 0.01333 0.00000 0.01490 0.00000 106 12 B 1S -0.07019 0.00000 0.00000 0.00000 -0.00893 107 2S 0.96306 0.00001 0.00000 0.00000 0.35221 108 2PX -0.00001 0.00000 -0.00001 0.00000 0.00000 109 2PY 0.60168 0.00001 0.00000 0.00000 -0.23473 110 2PZ 0.00000 -0.22988 0.00000 0.10027 -0.00001 111 3S -0.35694 -0.00001 0.00000 -0.00001 0.14321 112 3PX -0.00001 0.00000 -0.00001 0.00000 0.00001 113 3PY 0.21073 -0.00001 0.00000 -0.00001 4.17701 114 3PZ 0.00000 0.56899 0.00000 -0.75751 0.00002 115 4XX 0.00095 0.00000 0.00000 0.00000 0.03643 116 4YY 0.01100 0.00000 0.00000 0.00000 -0.04524 117 4ZZ 0.07922 0.00000 0.00000 0.00000 0.04299 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.03682 0.00000 0.00000 120 4YZ 0.00000 0.00958 0.00000 -0.01819 0.00000 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.00620 1.01161 1.03240 1.03474 1.05592 1 1 C 1S -0.03232 0.01763 -0.00434 -0.01277 0.00480 2 2S 0.27937 0.15572 0.18797 0.33080 0.26715 3 2PX -0.55094 0.34270 -0.03091 -0.36394 -0.00384 4 2PY 0.36097 -0.32829 0.13378 0.19555 -0.40937 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.07011 -0.49580 -0.30750 -0.49706 -1.15224 7 3PX 1.95359 -1.40443 -0.19097 1.18059 0.67795 8 3PY -1.17630 0.82260 -0.04950 -0.59076 1.61979 9 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 10 4XX -0.08158 -0.00543 -0.03903 -0.02798 0.09526 11 4YY 0.04902 0.05439 0.02165 0.02136 -0.05248 12 4ZZ 0.04022 -0.01451 0.02150 0.02809 -0.00979 13 4XY 0.09408 -0.03096 0.06892 0.04614 -0.04078 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 0.00927 0.03176 -0.04033 0.01544 0.01125 17 2S 0.05389 -0.07625 0.31129 -0.07354 0.10465 18 2PX 0.20954 0.18920 -0.57609 0.35656 0.38234 19 2PY 0.15309 0.19436 -0.05708 0.00134 -0.41735 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.63262 -0.14648 -0.29425 -0.06556 0.49313 22 3PX -1.12166 -0.69903 1.68347 -1.14147 -1.09523 23 3PY -0.71706 -0.60034 0.04235 -0.08449 1.93931 24 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 25 4XX 0.02451 -0.01503 -0.11431 0.06034 -0.01612 26 4YY -0.03053 0.04158 0.03397 -0.01849 0.07725 27 4ZZ 0.00261 -0.01506 0.05940 -0.02725 -0.01299 28 4XY -0.02132 0.03858 -0.10544 0.04589 0.02368 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 -0.00927 0.03176 0.04033 0.01544 0.01125 32 2S -0.05389 -0.07625 -0.31129 -0.07353 0.10464 33 2PX 0.20954 -0.18921 -0.57609 -0.35654 -0.38235 34 2PY -0.15309 0.19435 0.05708 0.00135 -0.41734 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.63259 -0.14647 0.29428 -0.06557 0.49314 37 3PX -1.12164 0.69903 1.68346 1.14140 1.09526 38 3PY 0.71705 -0.60034 -0.04235 -0.08451 1.93929 39 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00001 40 4XX -0.02451 -0.01503 0.11431 0.06034 -0.01612 41 4YY 0.03053 0.04158 -0.03397 -0.01848 0.07725 42 4ZZ -0.00261 -0.01506 -0.05940 -0.02725 -0.01299 43 4XY -0.02132 -0.03859 -0.10545 -0.04588 -0.02368 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 0.03232 0.01763 0.00434 -0.01277 0.00480 47 2S -0.27937 0.15571 -0.18796 0.33081 0.26714 48 2PX -0.55093 -0.34272 -0.03089 0.36395 0.00383 49 2PY -0.36096 -0.32830 -0.13377 0.19556 -0.40937 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.07007 -0.49580 0.30747 -0.49707 -1.15222 52 3PX 1.95355 1.40448 -0.19100 -1.18059 -0.67794 53 3PY 1.17625 0.82260 0.04947 -0.59075 1.61979 54 3PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 55 4XX 0.08159 -0.00543 0.03902 -0.02798 0.09526 56 4YY -0.04902 0.05438 -0.02166 0.02136 -0.05248 57 4ZZ -0.04022 -0.01451 -0.02149 0.02809 -0.00979 58 4XY 0.09408 0.03097 0.06892 -0.04614 0.04078 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 -0.02319 0.00000 -0.02038 0.00935 62 2S 0.00000 0.49238 0.00000 0.46189 0.19378 63 2PX 0.00051 0.00000 0.06383 0.00000 0.00000 64 2PY -0.00001 0.55383 0.00001 0.35680 -0.34734 65 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 3S -0.00002 0.08514 -0.00001 -1.54362 -1.40401 67 3PX 0.32058 0.00000 0.05504 0.00000 0.00000 68 3PY 0.00004 -2.44481 -0.00002 -0.42362 0.68987 69 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00001 70 4XX 0.00000 0.09726 0.00000 0.07401 -0.06671 71 4YY 0.00000 -0.06846 0.00000 -0.11362 0.12767 72 4ZZ 0.00000 0.02786 0.00000 0.05032 -0.02460 73 4XY -0.06164 0.00000 0.01976 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 H 1S -0.42622 0.18753 -0.15177 -0.21394 0.18957 77 2S 1.86357 -0.98703 0.23700 1.13410 -0.28710 78 3PX 0.08321 -0.05150 0.03152 0.03783 -0.01494 79 3PY -0.04863 0.02001 0.00752 -0.05220 0.00964 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.08378 0.11451 -0.52666 0.25765 0.16547 82 2S -0.68180 -0.57958 1.65024 -0.93053 -0.22365 83 3PX -0.02334 -0.03458 0.08952 -0.03869 -0.02757 84 3PY -0.02109 -0.01958 0.03293 -0.03685 -0.00883 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.22226 0.00001 0.35751 0.14588 87 2S 0.00000 1.95241 -0.00005 -1.28491 -0.80304 88 3PX 0.00004 0.00000 0.01682 0.00000 0.00000 89 3PY 0.00000 0.02654 0.00000 -0.04995 -0.02724 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.08378 0.11452 0.52666 0.25763 0.16548 92 2S 0.68179 -0.57959 -1.65025 -0.93047 -0.22367 93 3PX -0.02334 0.03458 0.08952 0.03869 0.02757 94 3PY 0.02109 -0.01958 -0.03293 -0.03685 -0.00883 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.42622 0.18754 0.15176 -0.21395 0.18957 97 2S -1.86354 -0.98707 -0.23695 1.13411 -0.28711 98 3PX 0.08321 0.05150 0.03152 -0.03783 0.01494 99 3PY 0.04863 0.02001 -0.00752 -0.05220 0.00964 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 -0.38137 0.00000 -0.27648 0.28220 102 2S -0.00003 1.87095 0.00002 0.94704 -0.68610 103 3PX 0.02651 0.00000 0.02468 0.00000 0.00000 104 3PY 0.00000 -0.08971 0.00000 -0.06666 0.03642 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.04039 0.00000 0.06011 0.03235 107 2S 0.00001 -0.00936 -0.00001 -0.24710 -0.49797 108 2PX -0.10206 0.00000 0.00024 0.00000 0.00000 109 2PY 0.00000 -0.25097 0.00001 0.29994 0.13162 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.04469 0.00001 1.78551 3.59581 112 3PX 0.10621 0.00001 0.82974 -0.00001 0.00000 113 3PY 0.00001 2.66471 -0.00006 -0.70344 -0.02624 114 3PZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 115 4XX 0.00000 0.03674 0.00000 -0.05542 0.12557 116 4YY 0.00000 -0.11435 0.00000 0.22413 -0.06091 117 4ZZ 0.00000 0.06110 0.00000 -0.10742 -0.06208 118 4XY -0.06500 0.00000 0.11032 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.11351 1.13416 1.16344 1.18814 1.26629 1 1 C 1S -0.00689 -0.01266 -0.01422 -0.01259 0.01899 2 2S -0.52930 -0.35060 -0.79436 -0.11841 0.58769 3 2PX 0.23954 -0.32280 0.06684 0.23906 0.17613 4 2PY 0.12278 -0.47791 0.03767 -0.22304 0.12615 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.37008 1.48846 3.41577 1.48255 -0.96000 7 3PX -0.46049 2.07912 -0.06970 -0.47216 -1.21508 8 3PY -0.85152 3.62211 -0.37868 -0.15758 -1.77642 9 3PZ 0.00000 0.00003 0.00000 0.00000 -0.00001 10 4XX -0.03506 0.01256 -0.09253 0.01912 -0.01497 11 4YY -0.00987 -0.09201 0.01831 0.00606 0.09014 12 4ZZ -0.01726 0.02086 -0.00542 -0.02073 -0.00533 13 4XY -0.06062 0.09800 0.03797 0.02725 -0.01654 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 0.00044 0.00072 -0.02689 0.01121 0.03565 17 2S -0.22484 -0.26864 -0.58159 -0.10938 0.77628 18 2PX 0.33995 0.00013 0.00544 -0.21799 -0.05277 19 2PY 0.33918 -0.35417 0.54978 0.05786 -0.03050 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.19275 1.87884 1.50522 -0.64391 -3.37932 22 3PX -0.43771 -0.56876 0.22518 0.23655 0.20143 23 3PY -1.01641 2.34651 -2.63499 -0.90775 -0.65089 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 4XX 0.09602 -0.05512 -0.07115 -0.02516 0.03040 26 4YY -0.06798 0.03957 -0.07031 -0.01512 0.05801 27 4ZZ -0.04252 0.00049 0.02911 0.01575 0.00492 28 4XY 0.05932 -0.04662 -0.02733 -0.00747 0.05278 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 0.00044 -0.00072 0.02689 0.01121 0.03565 32 2S -0.22486 0.26865 0.58160 -0.10939 0.77634 33 2PX -0.33995 0.00013 0.00544 0.21799 0.05277 34 2PY 0.33919 0.35417 -0.54978 0.05788 -0.03050 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.19277 -1.87885 -1.50524 -0.64390 -3.37947 37 3PX 0.43771 -0.56879 0.22520 -0.23661 -0.20144 38 3PY -1.01644 -2.34650 2.63498 -0.90787 -0.65093 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.09602 0.05512 0.07115 -0.02516 0.03041 41 4YY -0.06798 -0.03957 0.07031 -0.01512 0.05802 42 4ZZ -0.04252 -0.00049 -0.02911 0.01576 0.00492 43 4XY -0.05932 -0.04662 -0.02733 0.00747 -0.05278 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 -0.00689 0.01266 0.01422 -0.01259 0.01899 47 2S -0.52930 0.35060 0.79435 -0.11845 0.58765 48 2PX -0.23954 -0.32280 0.06683 -0.23907 -0.17614 49 2PY 0.12279 0.47791 -0.03768 -0.22303 0.12615 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.37010 -1.48846 -3.41574 1.48268 -0.95978 52 3PX 0.46048 2.07909 -0.06967 0.47219 1.21509 53 3PY -0.85154 -3.62213 0.37868 -0.15764 -1.77641 54 3PZ 0.00000 -0.00003 0.00000 0.00000 -0.00001 55 4XX -0.03506 -0.01255 0.09253 0.01912 -0.01498 56 4YY -0.00987 0.09201 -0.01831 0.00606 0.09014 57 4ZZ -0.01726 -0.02086 0.00542 -0.02073 -0.00533 58 4XY 0.06062 0.09800 0.03797 -0.02725 0.01653 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 -0.01377 0.00000 0.00000 0.01005 -0.03865 62 2S -0.74319 0.00000 0.00000 0.23984 -1.02204 63 2PX 0.00000 -0.70802 -0.12378 0.00000 0.00000 64 2PY -0.22867 0.00000 0.00000 -0.12919 -0.16332 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 1.98398 0.00000 0.00002 -0.36457 5.10181 67 3PX 0.00001 4.96164 1.00782 0.00001 -0.00005 68 3PY 0.41860 -0.00002 0.00000 0.52509 0.58080 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX -0.05807 0.00000 0.00000 0.02746 0.06208 71 4YY -0.02696 0.00000 0.00000 0.00207 -0.19582 72 4ZZ -0.01086 0.00000 0.00000 -0.00739 0.00851 73 4XY 0.00000 -0.10287 -0.05215 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 H 1S 0.15186 -0.12180 -0.11427 0.04093 0.07946 77 2S -0.41065 -0.05866 -0.32433 -0.49098 0.16211 78 3PX -0.02734 -0.00892 -0.01746 -0.03495 -0.01846 79 3PY 0.01425 0.00080 0.01827 0.01252 -0.03548 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.36566 -0.04286 -0.18846 -0.21566 0.17973 82 2S -1.06067 0.16093 -0.42289 0.14008 0.36303 83 3PX -0.05860 0.00291 -0.01469 0.04122 0.02081 84 3PY -0.01267 -0.00368 -0.03116 -0.02744 -0.00185 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00846 0.00000 0.00002 0.96925 0.07613 87 2S -0.60681 0.00000 -0.00005 -0.84612 0.50296 88 3PX 0.00000 0.01104 0.02092 0.00000 0.00000 89 3PY -0.01743 0.00000 0.00000 -0.07363 -0.00447 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.36567 0.04286 0.18846 -0.21566 0.17973 92 2S -1.06069 -0.16092 0.42289 0.14008 0.36304 93 3PX 0.05860 0.00291 -0.01469 -0.04122 -0.02081 94 3PY -0.01267 0.00368 0.03116 -0.02744 -0.00185 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.15186 0.12180 0.11428 0.04093 0.07944 97 2S -0.41065 0.05867 0.32431 -0.49099 0.16207 98 3PX 0.02734 -0.00892 -0.01746 0.03495 0.01846 99 3PY 0.01425 -0.00081 -0.01827 0.01252 -0.03547 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.16347 0.00000 0.00000 -0.09733 -0.49610 102 2S -0.72958 0.00000 -0.00001 -0.13100 -0.72009 103 3PX 0.00000 0.00328 0.01340 0.00000 0.00000 104 3PY 0.04801 0.00000 0.00000 0.00255 0.03097 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00927 0.00000 0.00000 -0.01002 -0.03036 107 2S 0.18736 0.00000 -0.00001 -0.49775 -0.79986 108 2PX 0.00000 -0.14614 -0.09113 0.00000 0.00000 109 2PY 0.28672 0.00000 0.00001 0.42966 -0.16289 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.42109 0.00000 0.00003 0.38012 1.92220 112 3PX -0.00001 -1.21839 2.93189 -0.00006 0.00001 113 3PY -0.84591 0.00000 -0.00004 0.28276 1.64259 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.08235 0.00000 0.00000 -0.18307 0.01912 116 4YY 0.16770 0.00000 0.00001 0.25539 -0.05011 117 4ZZ -0.05403 0.00000 0.00000 -0.06181 0.02520 118 4XY 0.00000 -0.02968 0.14728 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.28278 1.30655 1.39438 1.39746 1.40915 1 1 C 1S 0.03374 -0.00453 -0.01745 0.00000 0.00000 2 2S 0.86632 -0.38957 -0.57005 0.00003 -0.00004 3 2PX -0.08096 -0.31255 0.05122 -0.00001 0.00000 4 2PY -0.06073 0.24642 -0.04445 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00054 0.01483 6 3S -3.42128 -0.54883 2.07905 -0.00016 0.00014 7 3PX 0.52252 0.17067 -1.28423 0.00007 -0.00009 8 3PY 0.72046 -2.03078 0.02387 -0.00003 0.00003 9 3PZ 0.00000 -0.00001 0.00000 -0.05460 0.02911 10 4XX 0.10928 -0.01120 -0.04295 0.00000 -0.00001 11 4YY -0.00501 -0.08246 -0.03242 0.00000 0.00000 12 4ZZ -0.00210 0.04366 0.00444 0.00000 0.00000 13 4XY -0.04353 -0.04480 0.07267 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00001 -0.10063 0.10359 15 4YZ 0.00000 0.00000 -0.00001 -0.19351 -0.01804 16 2 C 1S -0.03996 -0.00448 0.00716 0.00000 0.00000 17 2S -1.06545 -0.34433 0.39015 -0.00004 0.00007 18 2PX 0.06949 -0.42518 -0.06729 0.00000 0.00000 19 2PY -0.05663 -0.07546 -0.00646 0.00000 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.02582 -0.02435 21 3S 3.65873 -0.88513 -1.23778 0.00008 -0.00017 22 3PX -0.48972 1.53595 1.60317 -0.00005 0.00005 23 3PY 0.80073 -0.10113 -0.43878 0.00004 -0.00004 24 3PZ 0.00001 0.00000 0.00001 0.08805 -0.12908 25 4XX -0.13631 0.01011 0.05400 0.00000 0.00000 26 4YY -0.00729 -0.10602 -0.00168 0.00000 0.00000 27 4ZZ 0.01053 0.04720 0.00665 0.00000 0.00000 28 4XY -0.03053 0.03390 0.06827 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00003 -0.19653 0.25872 30 4YZ 0.00000 0.00000 0.00001 0.22779 0.02729 31 3 C 1S 0.03996 0.00448 0.00716 0.00000 0.00000 32 2S 1.06542 0.34431 0.39014 -0.00001 0.00006 33 2PX 0.06949 -0.42518 0.06730 -0.00001 0.00000 34 2PY 0.05663 0.07547 -0.00646 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.02582 -0.02435 36 3S -3.65854 0.88520 -1.23773 0.00008 -0.00016 37 3PX -0.48974 1.53595 -1.60317 0.00012 -0.00007 38 3PY -0.80068 0.10112 -0.43874 0.00002 -0.00003 39 3PZ 0.00000 0.00000 0.00000 -0.08804 -0.12909 40 4XX 0.13631 -0.01011 0.05400 0.00000 0.00000 41 4YY 0.00729 0.10602 -0.00168 0.00000 0.00000 42 4ZZ -0.01053 -0.04720 0.00665 0.00000 0.00000 43 4XY -0.03053 0.03390 -0.06827 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 -0.19653 -0.25873 45 4YZ 0.00000 0.00001 -0.00001 -0.22779 0.02729 46 4 C 1S -0.03374 0.00453 -0.01745 0.00000 0.00000 47 2S -0.86636 0.38956 -0.57004 0.00003 -0.00004 48 2PX -0.08095 -0.31255 -0.05122 0.00000 0.00000 49 2PY 0.06073 -0.24642 -0.04445 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00054 0.01483 51 3S 3.42133 0.54886 2.07900 -0.00007 0.00012 52 3PX 0.52245 0.17066 1.28423 -0.00008 0.00011 53 3PY -0.72036 2.03080 0.02389 0.00004 0.00003 54 3PZ 0.00000 0.00001 0.00001 0.05459 0.02911 55 4XX -0.10928 0.01120 -0.04295 0.00000 -0.00001 56 4YY 0.00501 0.08245 -0.03242 0.00000 0.00000 57 4ZZ 0.00210 -0.04366 0.00444 0.00000 0.00000 58 4XY -0.04353 -0.04480 -0.07267 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.10063 -0.10360 60 4YZ 0.00000 0.00000 0.00001 0.19351 -0.01804 61 5 C 1S 0.00000 0.00000 0.01926 0.00000 0.00000 62 2S 0.00003 0.00001 0.84900 -0.00004 0.00004 63 2PX 0.08438 -0.02215 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.27708 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01619 66 3S -0.00013 -0.00005 -0.94971 0.00004 -0.00006 67 3PX -0.62677 -1.94634 -0.00001 -0.00005 0.00000 68 3PY -0.00002 0.00001 0.06528 0.00000 -0.00011 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08165 70 4XX 0.00000 0.00000 0.07630 0.00000 0.00000 71 4YY 0.00001 0.00000 0.06489 0.00000 0.00001 72 4ZZ 0.00000 0.00000 -0.03697 0.00000 0.00000 73 4XY 0.05557 -0.05086 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00001 0.00001 0.19402 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.10039 76 6 H 1S 0.27734 0.30559 -0.47357 0.00003 -0.00004 77 2S 0.41786 0.55350 -0.65532 0.00005 -0.00005 78 3PX 0.02415 -0.00691 -0.01921 0.00000 0.00000 79 3PY 0.00197 -0.04005 -0.02431 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.01688 -0.03012 81 7 H 1S -0.28154 0.34389 0.45597 -0.00002 0.00002 82 2S -0.45038 0.67051 0.60769 -0.00002 0.00003 83 3PX -0.02585 0.01445 0.01932 0.00000 0.00000 84 3PY -0.00343 0.01208 -0.04113 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00001 0.05168 -0.10267 86 8 H 1S 0.00000 0.00000 -0.13054 0.00001 -0.00001 87 2S -0.00003 -0.00001 0.11172 -0.00001 0.00001 88 3PX 0.03334 -0.03703 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.02759 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00001 0.00000 -0.17882 91 9 H 1S 0.28153 -0.34390 0.45597 -0.00003 0.00003 92 2S 0.45037 -0.67052 0.60769 -0.00005 0.00004 93 3PX -0.02585 0.01445 -0.01932 0.00000 0.00000 94 3PY 0.00343 -0.01208 -0.04113 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.05168 -0.10267 96 10 H 1S -0.27735 -0.30559 -0.47357 0.00002 -0.00004 97 2S -0.41787 -0.55350 -0.65533 0.00002 -0.00005 98 3PX 0.02415 -0.00691 0.01921 0.00000 0.00000 99 3PY -0.00197 0.04005 -0.02431 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.01688 -0.03012 101 11 H 1S 0.00002 0.00000 0.16258 -0.00001 0.00004 102 2S 0.00002 0.00000 0.10790 -0.00001 0.00005 103 3PX -0.02670 -0.05976 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.01140 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04828 106 12 B 1S 0.00000 0.00000 -0.03726 0.00000 0.00000 107 2S 0.00002 0.00000 -0.83880 0.00005 -0.00006 108 2PX -0.07648 -0.04875 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 -0.42123 0.00002 -0.00002 110 2PZ 0.00000 0.00000 0.00001 0.00000 -0.12918 111 3S -0.00005 -0.00002 -0.46168 0.00002 0.00008 112 3PX 0.68646 0.24119 0.00000 0.00000 0.00000 113 3PY -0.00007 -0.00002 -0.03140 -0.00001 0.00005 114 3PZ 0.00000 0.00000 -0.00001 0.00000 0.22046 115 4XX 0.00000 0.00000 -0.12624 0.00001 0.00000 116 4YY 0.00000 0.00000 -0.01639 0.00000 -0.00001 117 4ZZ 0.00000 0.00000 0.08836 0.00000 0.00000 118 4XY 0.12000 0.13153 0.00000 0.00000 0.00000 119 4XZ 0.00000 -0.00001 0.00003 0.65112 0.00001 120 4YZ 0.00000 0.00000 -0.00005 -0.00001 0.74721 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.48836 1.55974 1.58317 1.61777 1.62225 1 1 C 1S -0.00257 0.00000 0.00000 0.02792 0.00000 2 2S 0.12489 -0.00002 -0.00001 0.61169 -0.00008 3 2PX 0.06188 0.00001 -0.00001 0.28787 -0.00004 4 2PY 0.06460 0.00000 0.00000 -0.04457 0.00001 5 2PZ 0.00000 0.07151 0.02940 -0.00002 -0.11212 6 3S -0.44465 0.00017 0.00003 -2.11389 0.00032 7 3PX 0.35956 0.00003 0.00003 -2.80347 0.00038 8 3PY -0.37493 -0.00004 -0.00005 1.69197 -0.00023 9 3PZ 0.00000 -0.02119 0.05586 0.00002 0.08894 10 4XX 0.11995 0.00000 0.00000 0.02862 0.00000 11 4YY -0.07223 0.00000 0.00000 0.00380 0.00000 12 4ZZ -0.02405 0.00000 0.00000 -0.02272 0.00000 13 4XY -0.01974 0.00001 0.00000 0.06934 -0.00001 14 4XZ 0.00000 -0.33098 -0.23165 0.00005 0.37930 15 4YZ 0.00001 0.21133 -0.25417 -0.00003 -0.21665 16 2 C 1S -0.05505 0.00000 0.00000 -0.02886 0.00000 17 2S -1.06929 0.00003 0.00001 -0.56512 0.00008 18 2PX -0.10979 0.00000 0.00000 -0.26034 0.00003 19 2PY -0.30999 0.00000 0.00000 0.04853 -0.00001 20 2PZ 0.00000 0.00304 -0.09425 -0.00001 -0.06287 21 3S 3.35982 -0.00017 -0.00006 2.54045 -0.00037 22 3PX 1.70573 -0.00001 -0.00003 2.90019 -0.00038 23 3PY 0.74451 -0.00003 -0.00002 1.00432 -0.00014 24 3PZ 0.00000 -0.02300 -0.03865 0.00001 0.06303 25 4XX -0.00412 0.00000 0.00000 -0.02557 0.00000 26 4YY -0.10923 0.00000 0.00000 -0.00355 0.00000 27 4ZZ 0.03502 0.00000 0.00000 0.01280 0.00000 28 4XY 0.07254 0.00000 0.00000 0.07312 -0.00001 29 4XZ 0.00001 -0.02928 0.22299 0.00003 0.20953 30 4YZ 0.00000 -0.14065 0.13569 0.00003 0.21855 31 3 C 1S -0.05504 0.00000 0.00000 0.02886 0.00000 32 2S -1.06929 0.00005 -0.00001 0.56512 -0.00006 33 2PX 0.10979 -0.00001 0.00000 -0.26034 0.00003 34 2PY -0.30999 0.00000 0.00000 -0.04853 0.00000 35 2PZ 0.00000 0.00304 0.09425 0.00001 0.06287 36 3S 3.35980 -0.00027 0.00005 -2.54047 0.00026 37 3PX -1.70573 0.00012 -0.00002 2.90016 -0.00035 38 3PY 0.74455 -0.00007 0.00002 -1.00437 0.00011 39 3PZ 0.00000 -0.02300 0.03865 0.00000 -0.06303 40 4XX -0.00412 0.00000 0.00000 0.02557 0.00000 41 4YY -0.10923 0.00000 0.00000 0.00354 0.00000 42 4ZZ 0.03501 0.00000 0.00000 -0.01280 0.00000 43 4XY -0.07254 0.00000 0.00000 0.07311 -0.00001 44 4XZ -0.00001 0.02928 0.22299 0.00003 0.20953 45 4YZ -0.00001 -0.14065 -0.13569 -0.00002 -0.21855 46 4 C 1S -0.00257 0.00000 0.00000 -0.02792 0.00000 47 2S 0.12489 -0.00004 0.00001 -0.61170 0.00007 48 2PX -0.06189 0.00000 0.00000 0.28787 -0.00004 49 2PY 0.06460 0.00000 0.00000 0.04456 0.00000 50 2PZ 0.00000 0.07151 -0.02940 0.00001 0.11212 51 3S -0.44469 0.00026 -0.00004 2.11393 -0.00019 52 3PX -0.35954 -0.00013 0.00003 -2.80348 0.00032 53 3PY -0.37493 -0.00009 0.00005 -1.69198 0.00019 54 3PZ 0.00000 -0.02119 -0.05586 -0.00002 -0.08894 55 4XX 0.11995 0.00000 0.00000 -0.02862 0.00000 56 4YY -0.07223 0.00000 0.00000 -0.00380 0.00000 57 4ZZ -0.02405 0.00000 0.00000 0.02272 0.00000 58 4XY 0.01974 0.00000 0.00000 0.06934 -0.00001 59 4XZ 0.00000 0.33098 -0.23165 0.00004 0.37930 60 4YZ 0.00001 0.21133 0.25417 0.00003 0.21665 61 5 C 1S 0.00426 0.00000 0.00000 0.00000 0.00000 62 2S 0.28718 0.00003 0.00000 0.00000 0.00001 63 2PX 0.00000 -0.00001 0.00000 -0.26643 0.00003 64 2PY -0.35596 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.08911 0.00000 0.00000 0.00000 66 3S 0.00508 -0.00020 0.00000 0.00000 -0.00007 67 3PX 0.00002 0.00000 -0.00002 0.15336 -0.00002 68 3PY 2.57135 0.00011 -0.00001 0.00001 0.00004 69 3PZ 0.00002 -0.07999 0.00000 0.00000 0.00000 70 4XX 0.07402 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00087 -0.00001 0.00000 0.00000 0.00000 72 4ZZ -0.05246 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.09521 -0.00001 74 4XZ 0.00000 0.00000 0.44826 -0.00002 -0.20969 75 4YZ 0.00000 0.45712 0.00000 -0.00001 0.00000 76 6 H 1S 0.16183 0.00000 0.00001 -0.56487 0.00007 77 2S 0.19354 0.00000 0.00002 -1.00051 0.00013 78 3PX -0.02253 0.00000 0.00000 0.01820 0.00000 79 3PY -0.03690 0.00000 0.00000 -0.02963 0.00001 80 3PZ 0.00000 0.18325 0.05726 -0.00003 -0.22330 81 7 H 1S 0.13140 0.00001 0.00000 0.49777 -0.00006 82 2S 0.26016 0.00001 -0.00001 0.88550 -0.00011 83 3PX 0.00399 0.00000 0.00000 -0.01887 0.00000 84 3PY -0.01843 0.00000 0.00000 -0.03171 0.00000 85 3PZ 0.00000 0.03525 -0.15574 -0.00002 -0.12503 86 8 H 1S -0.25771 0.00000 0.00000 0.00000 0.00000 87 2S -0.81691 0.00003 0.00000 0.00000 0.00001 88 3PX 0.00000 0.00000 0.00000 -0.00864 0.00000 89 3PY 0.04956 0.00000 0.00000 0.00000 0.00000 90 3PZ -0.00001 -0.07857 0.00000 0.00000 0.00000 91 9 H 1S 0.13141 -0.00001 0.00000 -0.49777 0.00006 92 2S 0.26016 -0.00002 0.00000 -0.88549 0.00011 93 3PX -0.00399 0.00000 0.00000 -0.01887 0.00000 94 3PY -0.01843 0.00000 0.00000 0.03171 0.00000 95 3PZ 0.00000 0.03525 0.15574 0.00002 0.12503 96 10 H 1S 0.16183 0.00002 -0.00001 0.56487 -0.00007 97 2S 0.19353 0.00003 -0.00001 1.00051 -0.00012 98 3PX 0.02253 0.00000 0.00000 0.01820 0.00000 99 3PY -0.03690 0.00000 0.00000 0.02963 0.00000 100 3PZ 0.00000 0.18326 -0.05726 0.00002 0.22330 101 11 H 1S -0.65905 -0.00001 0.00000 0.00000 0.00000 102 2S -1.05627 -0.00001 0.00000 0.00000 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.03227 0.00000 104 3PY -0.01835 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.19840 0.00000 0.00000 0.00000 106 12 B 1S 0.00496 0.00000 0.00000 0.00000 0.00000 107 2S 0.16232 0.00000 0.00000 -0.00001 0.00000 108 2PX 0.00000 0.00001 -0.00001 0.53903 -0.00007 109 2PY -0.26416 0.00001 0.00000 0.00000 0.00000 110 2PZ -0.00001 -0.07752 0.00000 0.00000 0.00000 111 3S -3.32761 0.00013 0.00001 -0.00001 0.00003 112 3PX 0.00001 0.00001 0.00000 0.26600 -0.00003 113 3PY -2.82266 0.00010 0.00001 -0.00001 0.00002 114 3PZ 0.00000 0.12902 0.00000 0.00000 0.00000 115 4XX -0.22777 0.00001 0.00000 0.00000 0.00000 116 4YY 0.07165 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.09978 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.17917 -0.00002 119 4XZ 0.00000 0.00000 -0.36529 0.00000 0.04838 120 4YZ 0.00003 0.25600 0.00000 0.00000 0.00000 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.63727 1.75579 1.84657 1.86831 2.00410 1 1 C 1S 0.00000 0.04551 0.00383 0.02297 0.01107 2 2S 0.00001 0.76662 -0.01940 0.47500 0.02188 3 2PX 0.00000 -0.00736 0.01700 0.02842 0.03072 4 2PY 0.00000 -0.17051 0.10415 -0.18374 0.14672 5 2PZ -0.02275 0.00000 0.00000 0.00000 0.00000 6 3S -0.00005 -5.99839 -0.06102 -3.74118 -1.97266 7 3PX -0.00002 -3.13174 0.05555 -2.36255 -1.46134 8 3PY 0.00002 2.21646 0.10837 1.66035 0.51171 9 3PZ -0.00322 0.00001 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.04599 -0.13234 0.08265 0.12915 11 4YY 0.00000 -0.02765 0.13320 0.09242 -0.01070 12 4ZZ 0.00000 0.07178 -0.01157 -0.28826 -0.16647 13 4XY 0.00000 -0.08332 -0.12768 -0.02276 -0.09577 14 4XZ -0.11618 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.34242 0.00001 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.05667 -0.01201 -0.02849 -0.03182 17 2S -0.00001 -0.56223 0.25587 -0.52559 -0.61982 18 2PX 0.00000 0.08915 0.30675 -0.13116 -0.19299 19 2PY 0.00000 0.03632 -0.25607 0.06701 0.15082 20 2PZ -0.07438 0.00000 0.00000 0.00000 0.00000 21 3S 0.00008 5.23658 0.06798 2.90198 2.82494 22 3PX 0.00004 1.85074 -0.33756 0.99802 2.06388 23 3PY 0.00002 1.21955 0.43887 0.76968 0.62527 24 3PZ 0.03261 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.04179 -0.13788 0.11115 -0.08547 26 4YY 0.00000 -0.02581 0.15074 0.08095 0.08591 27 4ZZ 0.00000 0.13977 0.04953 -0.27262 0.02471 28 4XY 0.00000 0.13601 0.17779 0.08863 -0.10913 29 4XZ 0.08585 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.34866 -0.00001 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.05667 0.01201 -0.02849 -0.03182 32 2S -0.00002 -0.56223 -0.25592 -0.52556 -0.61982 33 2PX 0.00000 -0.08915 0.30677 0.13113 0.19299 34 2PY 0.00000 0.03632 0.25608 0.06699 0.15082 35 2PZ -0.07438 0.00000 0.00000 0.00000 0.00000 36 3S 0.00009 5.23658 -0.06769 2.90199 2.82494 37 3PX -0.00004 -1.85072 -0.33765 -0.99797 -2.06386 38 3PY 0.00002 1.21959 -0.43879 0.76974 0.62529 39 3PZ 0.03261 0.00000 0.00000 0.00000 -0.00001 40 4XX 0.00000 -0.04179 0.13790 0.11114 -0.08546 41 4YY 0.00000 -0.02581 -0.15074 0.08097 0.08591 42 4ZZ 0.00000 0.13977 -0.04956 -0.27261 0.02471 43 4XY 0.00000 -0.13601 0.17778 -0.08865 0.10913 44 4XZ -0.08584 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.34866 -0.00001 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.04551 -0.00383 0.02297 0.01107 47 2S 0.00001 0.76662 0.01945 0.47499 0.02187 48 2PX 0.00000 0.00736 0.01700 -0.02842 -0.03071 49 2PY 0.00000 -0.17051 -0.10417 -0.18373 0.14671 50 2PZ -0.02275 0.00000 0.00000 0.00000 0.00000 51 3S -0.00006 -5.99839 0.06062 -3.74117 -1.97266 52 3PX 0.00003 3.13175 0.05580 2.36253 1.46133 53 3PY 0.00002 2.21646 -0.10819 1.66035 0.51172 54 3PZ -0.00322 0.00000 0.00000 0.00000 0.00001 55 4XX 0.00000 -0.04599 0.13234 0.08263 0.12916 56 4YY 0.00000 -0.02766 -0.13319 0.09243 -0.01071 57 4ZZ 0.00000 0.07178 0.01154 -0.28826 -0.16647 58 4XY 0.00000 0.08332 -0.12768 0.02277 0.09576 59 4XZ 0.11618 0.00001 0.00000 0.00000 0.00000 60 4YZ -0.34241 0.00001 0.00000 0.00001 0.00000 61 5 C 1S 0.00000 -0.06283 0.00000 -0.04528 -0.02339 62 2S 0.00000 -0.94871 -0.00004 -0.68808 -0.40569 63 2PX 0.00000 0.00000 -0.18984 0.00001 0.00000 64 2PY 0.00000 0.16897 0.00001 0.09257 0.05438 65 2PZ 0.11667 0.00000 0.00000 0.00000 0.00000 66 3S 0.00005 6.26931 0.00023 4.36640 2.81641 67 3PX 0.00000 -0.00003 0.41276 -0.00004 0.00000 68 3PY -0.00001 -4.98605 -0.00018 -3.15972 -1.22856 69 3PZ -0.05318 -0.00004 0.00000 -0.00003 -0.00001 70 4XX 0.00000 -0.10267 0.00000 0.06761 -0.07426 71 4YY 0.00000 0.08147 0.00000 0.11361 0.31257 72 4ZZ 0.00001 0.09551 -0.00001 -0.22226 -0.23295 73 4XY 0.00000 0.00000 -0.15764 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.37055 0.00001 0.00000 0.00001 0.00001 76 6 H 1S 0.00000 -0.37177 -0.05193 -0.33773 -0.26575 77 2S -0.00001 -0.75870 0.01901 -0.76250 -0.31975 78 3PX 0.00000 0.04576 0.04235 0.04878 0.04766 79 3PY 0.00000 -0.02808 0.03108 -0.02653 -0.03962 80 3PZ -0.06040 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 -0.00899 -0.03089 -0.09780 0.34989 82 2S 0.00001 0.25407 -0.01572 0.10679 0.41865 83 3PX 0.00000 0.01674 0.00616 0.01798 -0.10135 84 3PY 0.00000 -0.03669 -0.03900 0.03735 0.04819 85 3PZ -0.12371 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00001 0.08152 -0.00002 -0.34352 0.59422 87 2S -0.00001 -0.54684 0.00001 0.20452 -1.33460 88 3PX 0.00000 0.00000 -0.26746 0.00001 0.00000 89 3PY 0.00000 0.00185 0.00000 0.07463 -0.14130 90 3PZ 0.03545 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 -0.00899 0.03088 -0.09781 0.34989 92 2S 0.00001 0.25407 0.01572 0.10678 0.41865 93 3PX 0.00000 -0.01674 0.00616 -0.01798 0.10135 94 3PY 0.00000 -0.03669 0.03900 0.03734 0.04819 95 3PZ -0.12371 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 -0.37177 0.05190 -0.33774 -0.26576 97 2S -0.00001 -0.75870 -0.01910 -0.76249 -0.31975 98 3PX 0.00000 -0.04576 0.04235 -0.04879 -0.04766 99 3PY 0.00000 -0.02808 -0.03109 -0.02652 -0.03963 100 3PZ -0.06040 0.00001 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.46253 0.00002 0.23250 -0.22563 102 2S 0.00000 1.22784 0.00004 0.66312 0.25353 103 3PX 0.00000 0.00000 -0.02682 0.00000 0.00000 104 3PY 0.00000 0.03552 0.00000 0.01328 -0.07451 105 3PZ 0.22191 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.01421 0.00000 -0.07069 -0.00194 107 2S 0.00000 -0.16825 -0.00003 -0.59819 -0.44258 108 2PX 0.00000 0.00000 -0.05529 0.00000 0.00000 109 2PY -0.00001 -0.24810 -0.00002 -0.34463 -0.08098 110 2PZ 0.03882 0.00000 0.00000 0.00000 0.00000 111 3S -0.00007 -3.39211 -0.00002 -0.73456 -2.38632 112 3PX 0.00000 0.00000 0.21079 -0.00001 0.00000 113 3PY -0.00005 -2.16175 0.00000 -0.21604 -2.44100 114 3PZ 0.00018 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00001 -0.49879 0.00001 0.07834 0.54297 116 4YY 0.00000 -0.06069 0.00002 0.39270 -0.64009 117 4ZZ 0.00001 0.62686 -0.00003 -0.62012 0.18364 118 4XY 0.00000 0.00000 0.73528 -0.00004 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.03947 0.00001 0.00000 0.00000 0.00001 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.06995 2.07257 2.08979 2.11658 2.11763 1 1 C 1S 0.03550 0.00921 0.00000 -0.00721 0.00000 2 2S 0.38843 -0.21306 -0.00001 -0.23989 0.00000 3 2PX -0.01626 -0.21213 0.00000 -0.13133 0.00000 4 2PY -0.11816 -0.09456 0.00000 -0.06710 0.00000 5 2PZ 0.00000 0.00000 -0.02566 0.00000 -0.01209 6 3S -3.69948 0.01159 0.00012 0.60165 -0.00002 7 3PX -1.76000 0.35901 0.00006 0.27829 -0.00001 8 3PY 1.32466 0.26002 -0.00004 0.44513 0.00001 9 3PZ 0.00001 0.00000 0.08184 0.00000 -0.32615 10 4XX -0.17592 0.31666 0.00000 0.24994 0.00000 11 4YY 0.03288 -0.30586 0.00000 -0.02765 -0.00001 12 4ZZ 0.17367 -0.06012 -0.00001 -0.27134 0.00000 13 4XY 0.27201 0.11656 -0.00001 -0.30277 0.00000 14 4XZ 0.00000 0.00000 -0.11895 0.00000 -0.11097 15 4YZ -0.00001 -0.00001 -0.20320 0.00000 0.30539 16 2 C 1S -0.02454 -0.01295 0.00000 -0.00747 0.00000 17 2S -0.77690 0.33955 0.00002 -0.17194 0.00000 18 2PX -0.19589 0.21116 0.00001 -0.08728 0.00000 19 2PY -0.03626 0.10753 0.00000 0.07766 0.00000 20 2PZ 0.00000 0.00000 -0.00414 0.00000 0.05480 21 3S 3.71921 0.17611 -0.00012 0.48076 0.00002 22 3PX 2.09704 -0.19476 -0.00007 -0.24614 0.00001 23 3PY 1.17935 -0.17693 -0.00004 -0.03655 0.00000 24 3PZ -0.00001 -0.00001 -0.42813 0.00000 0.39436 25 4XX -0.06753 0.00365 0.00000 0.23044 0.00000 26 4YY 0.01814 -0.05100 0.00000 -0.03949 0.00000 27 4ZZ 0.15492 0.15351 -0.00001 -0.22959 0.00000 28 4XY -0.14354 -0.08275 0.00001 0.29587 0.00000 29 4XZ -0.00001 -0.00001 -0.46654 0.00000 0.35347 30 4YZ 0.00000 0.00000 0.16010 0.00000 0.12258 31 3 C 1S -0.02454 0.01295 0.00000 0.00747 0.00000 32 2S -0.77691 -0.33953 0.00003 0.17193 0.00000 33 2PX 0.19589 0.21116 -0.00001 -0.08728 0.00000 34 2PY -0.03627 -0.10753 0.00000 -0.07766 0.00000 35 2PZ 0.00000 0.00000 -0.00414 0.00000 -0.05480 36 3S 3.71920 -0.17622 -0.00012 -0.48070 -0.00002 37 3PX -2.09703 -0.19472 0.00007 -0.24617 0.00001 38 3PY 1.17940 0.17690 -0.00004 0.03658 0.00000 39 3PZ -0.00001 0.00000 -0.42813 0.00000 -0.39436 40 4XX -0.06753 -0.00366 0.00000 -0.23044 0.00000 41 4YY 0.01814 0.05100 0.00000 0.03949 0.00000 42 4ZZ 0.15491 -0.15351 -0.00001 0.22959 0.00000 43 4XY 0.14354 -0.08275 0.00000 0.29587 0.00000 44 4XZ 0.00001 0.00000 0.46654 0.00000 0.35346 45 4YZ 0.00000 0.00000 0.16010 0.00000 -0.12259 46 4 C 1S 0.03550 -0.00921 0.00000 0.00721 0.00000 47 2S 0.38844 0.21305 -0.00001 0.23989 0.00000 48 2PX 0.01625 -0.21213 0.00000 -0.13132 0.00000 49 2PY -0.11816 0.09457 0.00000 0.06711 0.00000 50 2PZ 0.00000 0.00000 -0.02566 0.00000 0.01209 51 3S -3.69948 -0.01148 0.00012 -0.60170 0.00002 52 3PX 1.76002 0.35897 -0.00006 0.27832 -0.00001 53 3PY 1.32466 -0.26007 -0.00004 -0.44512 -0.00001 54 3PZ 0.00001 0.00000 0.08184 0.00000 0.32615 55 4XX -0.17594 -0.31664 0.00000 -0.24995 0.00000 56 4YY 0.03290 0.30585 0.00000 0.02765 0.00001 57 4ZZ 0.17367 0.06012 -0.00001 0.27134 0.00000 58 4XY -0.27200 0.11657 0.00000 -0.30277 0.00000 59 4XZ 0.00000 0.00000 0.11895 0.00000 -0.11097 60 4YZ -0.00001 0.00000 -0.20321 0.00000 -0.30539 61 5 C 1S -0.01329 0.00000 0.00000 0.00000 0.00000 62 2S -0.44579 0.00001 0.00002 0.00000 0.00000 63 2PX 0.00001 0.21402 0.00000 -0.17711 0.00000 64 2PY 0.06019 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.03667 0.00000 0.00000 66 3S 3.29661 -0.00004 -0.00012 0.00003 -0.00001 67 3PX -0.00003 -0.43729 0.00000 0.64374 -0.00001 68 3PY -2.58574 0.00004 0.00008 -0.00002 0.00000 69 3PZ -0.00002 0.00000 0.08324 0.00000 0.00000 70 4XX 0.23442 -0.00001 -0.00001 0.00000 0.00000 71 4YY -0.35952 0.00001 0.00001 0.00000 0.00000 72 4ZZ 0.24817 -0.00001 -0.00001 0.00000 0.00000 73 4XY 0.00001 0.49241 0.00000 0.09746 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.20090 75 4YZ -0.00001 0.00000 -0.14420 0.00000 0.00000 76 6 H 1S 0.12440 -0.02283 0.00000 -0.35663 0.00000 77 2S -0.54585 0.04279 0.00002 0.09389 0.00000 78 3PX -0.09683 -0.05383 0.00000 0.13300 0.00000 79 3PY 0.05478 -0.14421 0.00000 -0.07575 0.00000 80 3PZ 0.00000 0.00000 -0.02470 0.00000 0.23927 81 7 H 1S 0.30735 0.01136 -0.00001 -0.37283 0.00000 82 2S 0.48816 -0.05564 -0.00002 0.02320 0.00000 83 3PX -0.12431 -0.05053 0.00000 0.14042 0.00000 84 3PY 0.02671 -0.01300 0.00000 0.02929 0.00000 85 3PZ 0.00001 0.00000 0.29193 0.00000 -0.29536 86 8 H 1S 0.05014 0.00001 -0.00001 0.00000 0.00000 87 2S -0.89290 0.00001 0.00004 -0.00001 0.00000 88 3PX 0.00000 -0.22545 0.00000 0.05117 0.00000 89 3PY 0.00990 0.00000 0.00000 0.00000 0.00000 90 3PZ -0.00001 0.00000 -0.25106 0.00000 0.00000 91 9 H 1S 0.30735 -0.01136 -0.00001 0.37284 0.00000 92 2S 0.48816 0.05563 -0.00002 -0.02320 0.00000 93 3PX 0.12430 -0.05053 0.00000 0.14042 0.00000 94 3PY 0.02671 0.01300 0.00000 -0.02929 0.00000 95 3PZ 0.00001 0.00000 0.29193 0.00000 0.29536 96 10 H 1S 0.12440 0.02282 0.00000 0.35663 0.00000 97 2S -0.54585 -0.04277 0.00002 -0.09389 0.00000 98 3PX 0.09683 -0.05383 0.00000 0.13299 0.00000 99 3PY 0.05479 0.14421 0.00000 0.07575 0.00000 100 3PZ 0.00000 0.00000 -0.02470 0.00000 -0.23927 101 11 H 1S 0.51687 -0.00001 -0.00001 0.00000 0.00000 102 2S 0.51002 -0.00001 -0.00002 0.00000 0.00000 103 3PX 0.00000 0.19909 0.00000 0.07804 0.00000 104 3PY 0.17333 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 -0.11946 0.00000 0.00000 106 12 B 1S -0.02525 0.00000 0.00000 0.00000 0.00000 107 2S -0.62144 0.00000 0.00002 0.00000 0.00000 108 2PX 0.00000 0.12852 0.00000 -0.22647 0.00001 109 2PY -0.27602 0.00000 0.00001 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.15906 0.00000 0.00000 111 3S -2.18142 0.00003 0.00008 -0.00002 0.00000 112 3PX 0.00001 0.41542 0.00000 0.21681 0.00001 113 3PY -2.21954 0.00003 0.00008 -0.00003 0.00000 114 3PZ 0.00001 0.00000 0.44773 0.00000 0.00000 115 4XX 0.24014 0.00000 -0.00001 0.00000 0.00000 116 4YY -0.05481 -0.00001 0.00001 0.00000 0.00000 117 4ZZ -0.17640 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00001 0.41051 0.00000 -0.08811 0.00001 119 4XZ 0.00000 -0.00001 0.00000 0.00000 0.56886 120 4YZ 0.00002 0.00000 0.46270 0.00000 0.00000 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.15262 2.18616 2.20396 2.28185 2.36348 1 1 C 1S 0.00933 0.01445 0.00000 0.01423 0.00000 2 2S 0.46811 0.15154 0.00000 0.45882 0.00001 3 2PX 0.17958 0.12143 0.00000 0.12999 0.00000 4 2PY -0.08528 0.13068 0.00000 -0.22191 -0.00001 5 2PZ 0.00000 0.00000 -0.01324 0.00000 0.11357 6 3S -0.27667 -0.43555 -0.00005 0.34412 0.00000 7 3PX -0.47630 -0.65239 -0.00003 -0.14902 0.00000 8 3PY 0.35307 -0.33542 0.00002 0.96030 0.00003 9 3PZ 0.00000 0.00000 -0.60208 0.00000 0.19652 10 4XX 0.13751 -0.27418 0.00000 -0.00655 0.00000 11 4YY -0.35653 0.10798 0.00000 -0.28822 -0.00001 12 4ZZ 0.29591 0.17198 0.00000 0.38835 0.00001 13 4XY -0.04245 -0.29908 0.00000 -0.17341 0.00000 14 4XZ 0.00000 0.00000 -0.39186 -0.00001 0.20380 15 4YZ 0.00000 0.00000 -0.00222 0.00000 0.03552 16 2 C 1S 0.00963 0.00229 0.00000 0.01169 0.00000 17 2S 0.26981 -0.28978 -0.00001 0.25577 0.00000 18 2PX -0.08115 -0.20156 0.00000 0.06274 0.00000 19 2PY 0.29316 0.01071 0.00000 0.24338 0.00000 20 2PZ 0.00000 0.00000 -0.03394 0.00000 0.05484 21 3S -0.61220 0.06946 0.00006 0.39818 0.00003 22 3PX 0.11650 0.50030 0.00003 -0.29461 0.00000 23 3PY -0.48553 0.26869 0.00002 -0.39908 0.00000 24 3PZ 0.00000 0.00000 0.38763 0.00000 -0.02383 25 4XX 0.12615 -0.08933 0.00000 0.11605 0.00000 26 4YY -0.23549 0.13141 0.00000 -0.33659 -0.00001 27 4ZZ 0.16841 -0.07994 0.00000 0.28361 0.00000 28 4XY -0.13508 0.19832 0.00000 0.09618 0.00000 29 4XZ 0.00000 0.00000 0.09347 0.00000 0.24473 30 4YZ 0.00000 0.00000 0.22003 0.00001 -0.46524 31 3 C 1S 0.00963 0.00229 0.00000 -0.01169 0.00000 32 2S 0.26981 -0.28978 -0.00001 -0.25577 -0.00001 33 2PX 0.08115 0.20156 0.00000 0.06274 0.00000 34 2PY 0.29316 0.01071 0.00000 -0.24338 0.00000 35 2PZ 0.00000 0.00000 -0.03394 0.00000 -0.05484 36 3S -0.61219 0.06946 0.00007 -0.39818 0.00001 37 3PX -0.11651 -0.50030 -0.00003 -0.29462 -0.00002 38 3PY -0.48553 0.26870 0.00002 0.39909 0.00001 39 3PZ 0.00000 0.00000 0.38763 0.00000 0.02383 40 4XX 0.12615 -0.08933 0.00000 -0.11605 0.00000 41 4YY -0.23549 0.13141 0.00000 0.33659 0.00001 42 4ZZ 0.16842 -0.07994 0.00000 -0.28361 -0.00001 43 4XY 0.13508 -0.19832 0.00000 0.09619 0.00000 44 4XZ 0.00000 0.00000 -0.09347 -0.00001 0.24474 45 4YZ 0.00000 0.00000 0.22003 -0.00001 0.46523 46 4 C 1S 0.00933 0.01445 0.00000 -0.01423 0.00000 47 2S 0.46811 0.15154 0.00001 -0.45881 -0.00001 48 2PX -0.17958 -0.12143 0.00000 0.12999 0.00000 49 2PY -0.08528 0.13067 0.00000 0.22191 0.00001 50 2PZ 0.00000 0.00000 -0.01324 0.00000 -0.11357 51 3S -0.27667 -0.43556 -0.00005 -0.34413 -0.00003 52 3PX 0.47631 0.65239 0.00003 -0.14902 0.00001 53 3PY 0.35307 -0.33541 0.00002 -0.96030 -0.00002 54 3PZ 0.00000 0.00000 -0.60208 0.00000 -0.19651 55 4XX 0.13751 -0.27417 0.00000 0.00655 0.00000 56 4YY -0.35653 0.10797 0.00000 0.28823 0.00001 57 4ZZ 0.29591 0.17199 0.00000 -0.38835 -0.00001 58 4XY 0.04245 0.29909 0.00000 -0.17340 0.00000 59 4XZ 0.00000 0.00000 0.39186 -0.00001 0.20380 60 4YZ 0.00000 0.00000 -0.00222 0.00000 -0.03552 61 5 C 1S 0.01623 0.00340 0.00000 0.00000 0.00000 62 2S 0.06257 0.66203 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.26725 0.00000 64 2PY 0.00849 -0.33968 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.03536 0.00000 0.00000 66 3S 0.19646 0.43931 0.00005 0.00001 0.00001 67 3PX 0.00001 0.00000 0.00000 1.27487 0.00004 68 3PY -0.11309 0.39895 -0.00003 0.00000 -0.00001 69 3PZ 0.00000 0.00000 0.72092 0.00000 0.00000 70 4XX -0.39009 -0.24312 0.00000 0.00000 0.00000 71 4YY 0.20164 -0.09085 0.00001 0.00000 0.00000 72 4ZZ 0.18811 0.49717 -0.00001 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.20036 -0.00001 74 4XZ 0.00000 0.00000 0.00000 -0.00002 0.64665 75 4YZ 0.00000 0.00000 -0.42640 0.00000 0.00000 76 6 H 1S -0.10494 -0.09808 0.00000 -0.14922 0.00000 77 2S -0.13752 -0.05368 -0.00001 -0.19188 -0.00001 78 3PX -0.02398 0.18369 0.00000 -0.04729 0.00000 79 3PY -0.08650 0.17939 0.00000 -0.09917 0.00000 80 3PZ 0.00000 0.00000 0.32491 0.00000 -0.19466 81 7 H 1S 0.02681 0.02609 0.00000 -0.17087 0.00000 82 2S 0.08644 0.21358 0.00001 -0.09564 0.00000 83 3PX -0.08326 0.02773 0.00000 -0.01218 0.00000 84 3PY 0.16909 0.03517 0.00000 0.16776 0.00000 85 3PZ 0.00000 0.00000 -0.16468 0.00000 -0.01788 86 8 H 1S -0.13170 0.05259 0.00000 0.00000 0.00000 87 2S 0.73342 -0.10713 -0.00002 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 -0.11044 -0.00001 89 3PY 0.06482 -0.03260 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.04293 0.00000 0.00000 91 9 H 1S 0.02681 0.02609 0.00000 0.17087 0.00000 92 2S 0.08644 0.21358 0.00001 0.09565 0.00000 93 3PX 0.08326 -0.02773 0.00000 -0.01219 0.00000 94 3PY 0.16909 0.03518 0.00000 -0.16776 0.00000 95 3PZ 0.00000 0.00000 -0.16468 0.00000 0.01788 96 10 H 1S -0.10493 -0.09809 0.00000 0.14922 0.00000 97 2S -0.13752 -0.05368 -0.00001 0.19188 0.00000 98 3PX 0.02398 -0.18369 0.00000 -0.04730 0.00000 99 3PY -0.08650 0.17939 0.00000 0.09918 0.00000 100 3PZ 0.00000 0.00000 0.32491 0.00000 0.19466 101 11 H 1S -0.16691 -0.01011 0.00000 0.00000 0.00000 102 2S 0.11314 -0.16092 0.00001 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 -0.31873 -0.00001 104 3PY -0.11548 0.05346 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 -0.42134 0.00000 0.00000 106 12 B 1S -0.04993 -0.04450 0.00000 0.00000 0.00000 107 2S -0.47975 -0.12393 -0.00001 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 -0.13203 0.00000 109 2PY -0.20847 0.05696 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 -0.01629 0.00000 0.00000 111 3S 0.47122 0.10256 -0.00004 0.00000 -0.00001 112 3PX 0.00000 0.00000 0.00000 0.39896 0.00001 113 3PY 1.28442 -0.09232 -0.00004 0.00000 -0.00001 114 3PZ 0.00000 0.00000 -0.22409 0.00000 0.00000 115 4XX 0.10345 0.39016 0.00000 0.00000 0.00000 116 4YY 0.15626 -0.04905 0.00000 0.00000 0.00000 117 4ZZ -0.38454 -0.28463 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 -0.01501 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00001 0.50825 120 4YZ 0.00000 0.00000 -0.10524 0.00000 0.00000 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.45629 2.48182 2.50349 2.52053 2.53008 1 1 C 1S 0.01016 0.01488 0.00000 -0.00714 0.00000 2 2S 0.11948 0.18410 0.00001 0.13371 -0.00001 3 2PX 0.09272 0.00534 0.00001 0.08323 0.00000 4 2PY 0.10009 -0.04584 0.00000 0.09468 0.00000 5 2PZ 0.00000 0.00000 -0.06666 0.00000 -0.02886 6 3S -0.98839 -1.13809 -0.00005 0.03252 0.00003 7 3PX -0.32342 0.30647 -0.00007 -1.03150 0.00003 8 3PY 0.28510 0.75777 -0.00003 -1.01370 0.00001 9 3PZ 0.00000 0.00000 -0.10403 0.00000 -0.04869 10 4XX -0.00826 -0.06270 -0.00001 -0.09208 0.00000 11 4YY -0.00445 -0.01085 0.00000 0.15799 0.00000 12 4ZZ -0.02439 0.08083 0.00000 -0.02861 0.00000 13 4XY 0.03673 0.07555 0.00000 0.14183 -0.00001 14 4XZ -0.00001 0.00000 0.30482 -0.00001 0.11933 15 4YZ -0.00002 0.00000 0.43870 -0.00001 0.01584 16 2 C 1S 0.02925 0.03217 0.00000 -0.01769 0.00000 17 2S 0.24223 0.07869 0.00000 -0.07321 0.00001 18 2PX -0.14628 -0.09608 0.00000 0.11819 0.00000 19 2PY 0.03586 0.06474 -0.00001 -0.19363 0.00000 20 2PZ 0.00000 0.00000 0.05157 0.00000 -0.05022 21 3S -0.73208 -0.41580 -0.00002 0.04362 -0.00003 22 3PX -0.59953 -1.02923 0.00002 0.92788 -0.00003 23 3PY 0.71247 1.45244 -0.00001 -0.87222 0.00000 24 3PZ 0.00000 0.00000 0.12474 -0.00001 -0.01546 25 4XX -0.41423 -0.24809 -0.00001 0.19317 -0.00001 26 4YY 0.15952 -0.09335 0.00000 -0.00477 0.00000 27 4ZZ 0.34365 0.31489 0.00001 -0.18504 0.00001 28 4XY 0.01162 0.33642 -0.00001 -0.39098 0.00001 29 4XZ 0.00001 0.00000 -0.14909 0.00001 0.11461 30 4YZ -0.00002 0.00000 0.48672 -0.00002 0.17003 31 3 C 1S 0.02926 -0.03217 0.00000 -0.01769 0.00000 32 2S 0.24225 -0.07870 0.00001 -0.07323 0.00000 33 2PX 0.14628 -0.09608 0.00000 -0.11820 0.00000 34 2PY 0.03586 -0.06473 -0.00001 -0.19363 0.00000 35 2PZ 0.00000 0.00000 0.05156 0.00000 -0.05022 36 3S -0.73212 0.41583 -0.00003 0.04372 0.00000 37 3PX 0.59954 -1.02923 -0.00003 -0.92795 0.00001 38 3PY 0.71246 -1.45239 -0.00003 -0.87227 0.00000 39 3PZ 0.00000 0.00000 0.12474 -0.00001 -0.01546 40 4XX -0.41424 0.24810 -0.00001 0.19320 0.00000 41 4YY 0.15952 0.09335 0.00000 -0.00478 0.00000 42 4ZZ 0.34366 -0.31489 0.00001 -0.18506 0.00000 43 4XY -0.01161 0.33641 0.00002 0.39099 -0.00001 44 4XZ -0.00001 0.00000 0.14909 -0.00001 -0.11461 45 4YZ -0.00002 0.00000 0.48672 -0.00001 0.17003 46 4 C 1S 0.01016 -0.01487 0.00000 -0.00714 0.00000 47 2S 0.11948 -0.18411 0.00001 0.13372 0.00000 48 2PX -0.09272 0.00534 0.00000 -0.08323 0.00001 49 2PY 0.10009 0.04583 0.00000 0.09468 0.00000 50 2PZ 0.00000 0.00000 -0.06666 0.00000 -0.02886 51 3S -0.98838 1.13808 -0.00006 0.03253 0.00001 52 3PX 0.32342 0.30643 0.00008 1.03152 -0.00002 53 3PY 0.28509 -0.75773 -0.00005 -1.01372 0.00001 54 3PZ 0.00000 0.00000 -0.10403 0.00000 -0.04869 55 4XX -0.00826 0.06270 -0.00001 -0.09208 0.00000 56 4YY -0.00446 0.01084 0.00001 0.15799 0.00000 57 4ZZ -0.02439 -0.08083 0.00000 -0.02860 0.00000 58 4XY -0.03672 0.07556 0.00000 -0.14184 0.00000 59 4XZ 0.00001 0.00000 -0.30481 0.00001 -0.11933 60 4YZ -0.00001 0.00000 0.43870 -0.00001 0.01584 61 5 C 1S -0.00614 0.00000 0.00000 -0.01462 0.00000 62 2S -0.29482 0.00001 -0.00003 -0.25974 0.00001 63 2PX 0.00000 0.02997 0.00000 0.00000 0.00000 64 2PY 0.03999 0.00000 0.00000 -0.06915 0.00000 65 2PZ 0.00000 0.00000 -0.12687 0.00000 -0.03444 66 3S 0.87335 -0.00004 0.00018 2.26403 -0.00004 67 3PX 0.00000 0.13983 0.00001 0.00001 0.00001 68 3PY -0.70752 0.00000 -0.00006 -0.20873 0.00001 69 3PZ 0.00000 0.00000 -0.08428 0.00000 -0.00762 70 4XX -0.21898 0.00001 -0.00001 -0.30026 0.00001 71 4YY 0.25184 -0.00001 0.00002 0.29418 -0.00001 72 4ZZ -0.04039 0.00000 -0.00001 -0.05664 -0.00001 73 4XY 0.00000 0.04845 0.00000 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.02508 0.00001 -0.07753 76 6 H 1S 0.00887 0.12038 0.00000 0.02620 0.00000 77 2S -0.10135 -0.05750 -0.00001 -0.17549 0.00001 78 3PX 0.04065 -0.07481 0.00001 0.15530 0.00000 79 3PY 0.00696 -0.07677 0.00002 0.45426 -0.00001 80 3PZ 0.00000 0.00000 0.21496 0.00000 0.21806 81 7 H 1S 0.19321 -0.01084 0.00001 0.13354 0.00000 82 2S -0.17699 -0.17264 0.00000 0.06467 -0.00001 83 3PX -0.03467 0.25329 -0.00001 -0.05408 0.00000 84 3PY -0.44257 -0.48255 -0.00001 0.01710 0.00001 85 3PZ 0.00001 0.00000 -0.09356 0.00001 0.34936 86 8 H 1S -0.21183 0.00000 -0.00001 -0.04579 0.00000 87 2S 0.16575 -0.00001 0.00002 0.21393 0.00000 88 3PX -0.00001 -0.08253 0.00000 0.00001 0.00000 89 3PY 0.18898 0.00000 0.00001 0.08846 -0.00001 90 3PZ 0.00002 0.00000 -0.28011 0.00003 0.80668 91 9 H 1S 0.19321 0.01083 0.00001 0.13353 -0.00001 92 2S -0.17699 0.17265 0.00000 0.06469 0.00000 93 3PX 0.03467 0.25329 0.00001 0.05408 0.00000 94 3PY -0.44257 0.48255 -0.00001 0.01712 0.00001 95 3PZ 0.00001 0.00000 -0.09356 0.00001 0.34935 96 10 H 1S 0.00886 -0.12038 0.00000 0.02620 0.00000 97 2S -0.10135 0.05750 -0.00001 -0.17550 0.00000 98 3PX -0.04065 -0.07481 -0.00001 -0.15529 0.00001 99 3PY 0.00696 0.07675 0.00002 0.45427 -0.00001 100 3PZ 0.00000 0.00000 0.21496 0.00000 0.21806 101 11 H 1S -0.09752 0.00001 -0.00001 -0.29860 0.00000 102 2S 0.31808 0.00000 0.00002 0.10204 -0.00001 103 3PX 0.00000 0.11207 0.00000 0.00000 0.00000 104 3PY -0.13552 0.00000 -0.00001 -0.16759 0.00000 105 3PZ -0.00001 0.00000 0.30843 -0.00001 0.16936 106 12 B 1S -0.05972 0.00000 0.00000 0.03725 0.00000 107 2S 0.41267 0.00001 -0.00002 -0.71787 0.00001 108 2PX 0.00000 -0.83614 0.00000 -0.00002 0.00000 109 2PY 0.41448 0.00001 0.00000 -0.37930 0.00001 110 2PZ 0.00000 0.00000 0.11056 0.00000 -0.05987 111 3S 1.87930 0.00002 -0.00001 -1.70052 0.00002 112 3PX 0.00001 -1.39371 0.00000 -0.00005 -0.00001 113 3PY 0.52728 0.00000 0.00001 -0.23475 0.00001 114 3PZ 0.00000 0.00000 -0.00723 0.00000 -0.06805 115 4XX 0.04964 0.00001 -0.00002 -0.53232 0.00001 116 4YY 0.19746 0.00000 0.00002 0.19229 -0.00001 117 4ZZ -0.52024 -0.00001 -0.00001 0.40308 0.00000 118 4XY 0.00000 -0.59769 0.00000 -0.00002 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00001 0.00000 -0.06056 0.00001 0.38623 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.53661 2.58789 2.59189 2.60330 2.66645 1 1 C 1S 0.00797 0.00000 -0.01980 0.00000 0.02911 2 2S 0.29443 0.00000 -0.18770 0.00000 0.13941 3 2PX -0.02951 0.00000 0.09868 0.00000 -0.33346 4 2PY 0.02875 0.00001 0.06077 0.00000 -0.21156 5 2PZ 0.00000 -0.02379 0.00000 -0.03232 0.00000 6 3S -0.78648 -0.00001 1.29081 0.00001 -1.25262 7 3PX -0.36520 0.00000 0.37502 -0.00001 -1.31403 8 3PY 0.44323 0.00003 0.23840 -0.00002 -0.45495 9 3PZ 0.00000 -0.00654 0.00000 -0.05198 0.00000 10 4XX -0.07290 0.00001 0.27422 0.00000 -0.50227 11 4YY 0.02857 0.00000 -0.12267 0.00000 0.25235 12 4ZZ 0.11755 0.00000 -0.15973 0.00000 0.25136 13 4XY 0.30136 0.00001 0.03997 0.00000 -0.20920 14 4XZ 0.00000 0.10000 0.00000 0.31969 -0.00001 15 4YZ 0.00000 -0.38845 0.00001 -0.13466 -0.00001 16 2 C 1S -0.03611 0.00000 -0.00603 0.00000 0.02881 17 2S -0.51021 -0.00001 -0.01895 0.00000 0.09459 18 2PX 0.09936 0.00000 -0.02521 0.00000 -0.04793 19 2PY -0.00907 0.00000 0.02796 0.00000 0.00613 20 2PZ 0.00000 -0.02322 0.00000 -0.04385 0.00000 21 3S 1.91319 0.00007 0.18847 -0.00001 -0.73217 22 3PX 0.76277 0.00002 -0.02900 0.00001 0.06444 23 3PY -0.06808 0.00001 -0.20185 -0.00002 -0.52856 24 3PZ 0.00000 -0.06999 0.00000 -0.05869 0.00000 25 4XX 0.43114 0.00001 0.09993 0.00000 -0.16507 26 4YY -0.08342 0.00000 0.00656 0.00000 -0.09772 27 4ZZ -0.36045 -0.00001 -0.05432 0.00000 0.23497 28 4XY 0.05564 -0.00001 -0.23099 0.00000 0.19459 29 4XZ 0.00000 0.10765 0.00000 0.28468 0.00000 30 4YZ 0.00000 -0.25490 0.00001 0.07211 -0.00001 31 3 C 1S 0.03611 0.00000 0.00603 0.00000 0.02881 32 2S 0.51019 -0.00001 0.01895 0.00000 0.09459 33 2PX 0.09935 0.00000 -0.02521 0.00000 0.04794 34 2PY 0.00906 0.00000 -0.02796 0.00000 0.00613 35 2PZ 0.00000 -0.02322 0.00000 0.04385 0.00000 36 3S -1.91314 0.00005 -0.18846 -0.00001 -0.73215 37 3PX 0.76269 -0.00001 -0.02901 0.00001 -0.06445 38 3PY 0.06803 0.00003 0.20184 0.00000 -0.52856 39 3PZ 0.00000 -0.06999 0.00000 0.05870 0.00000 40 4XX -0.43112 0.00000 -0.09993 0.00000 -0.16508 41 4YY 0.08342 0.00001 -0.00655 0.00000 -0.09772 42 4ZZ 0.36043 -0.00001 0.05432 0.00000 0.23496 43 4XY 0.05566 -0.00001 -0.23099 0.00000 -0.19459 44 4XZ 0.00000 -0.10766 0.00000 0.28468 0.00000 45 4YZ 0.00000 -0.25489 0.00001 -0.07212 -0.00001 46 4 C 1S -0.00797 0.00000 0.01980 0.00000 0.02911 47 2S -0.29442 0.00001 0.18770 0.00000 0.13941 48 2PX -0.02952 0.00000 0.09868 0.00000 0.33346 49 2PY -0.02874 0.00000 -0.06077 0.00000 -0.21156 50 2PZ 0.00000 -0.02379 0.00000 0.03232 0.00000 51 3S 0.78648 -0.00008 -1.29080 0.00002 -1.25258 52 3PX -0.36515 0.00002 0.37502 -0.00002 1.31401 53 3PY -0.44327 0.00002 -0.23840 0.00001 -0.45494 54 3PZ 0.00000 -0.00654 0.00000 0.05198 0.00000 55 4XX 0.07290 -0.00001 -0.27422 0.00000 -0.50227 56 4YY -0.02857 0.00000 0.12267 0.00000 0.25235 57 4ZZ -0.11756 0.00001 0.15973 0.00000 0.25136 58 4XY 0.30136 0.00000 0.03997 0.00000 0.20920 59 4XZ 0.00000 -0.10001 0.00000 0.31969 0.00001 60 4YZ 0.00000 -0.38845 0.00001 0.13465 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.09299 62 2S -0.00001 0.00000 0.00000 0.00000 -0.28589 63 2PX 0.13949 0.00000 0.08924 0.00000 -0.00001 64 2PY 0.00000 0.00000 0.00000 0.00000 -0.34660 65 2PZ 0.00000 -0.01485 0.00000 0.00000 0.00000 66 3S 0.00006 0.00002 0.00000 -0.00001 3.63620 67 3PX -0.12333 0.00004 1.33255 -0.00002 -0.00002 68 3PY -0.00001 -0.00001 0.00000 0.00001 -1.62412 69 3PZ 0.00000 -0.05159 0.00000 0.00000 -0.00002 70 4XX -0.00001 -0.00001 0.00000 0.00000 0.48625 71 4YY 0.00001 0.00001 0.00000 0.00000 0.25523 72 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.76862 73 4XY -0.07480 0.00000 -0.07035 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.13329 0.00000 75 4YZ 0.00000 -0.38985 0.00001 -0.00001 0.00001 76 6 H 1S 0.13358 0.00000 -0.13194 0.00000 0.00686 77 2S -0.29871 -0.00001 0.07434 0.00000 -0.28051 78 3PX -0.22255 0.00000 0.23964 0.00000 -0.12895 79 3PY 0.08024 0.00001 0.24269 0.00000 0.07582 80 3PZ 0.00000 0.41403 -0.00001 0.50068 0.00000 81 7 H 1S -0.26042 0.00000 0.00026 0.00000 0.03876 82 2S 0.36137 0.00001 -0.06796 0.00000 -0.03904 83 3PX 0.21543 0.00001 0.03596 0.00000 -0.09752 84 3PY 0.02296 -0.00001 -0.28606 0.00000 0.28720 85 3PZ 0.00000 0.07958 0.00000 0.47292 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00956 87 2S -0.00001 -0.00001 -0.00001 0.00000 0.32915 88 3PX -0.45064 -0.00001 -0.40116 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.06436 90 3PZ 0.00001 -0.32274 0.00001 0.00000 0.00000 91 9 H 1S 0.26042 0.00000 -0.00026 0.00000 0.03876 92 2S -0.36136 0.00001 0.06796 0.00000 -0.03904 93 3PX 0.21544 0.00000 0.03596 0.00000 0.09752 94 3PY -0.02295 0.00001 0.28606 0.00000 0.28720 95 3PZ 0.00000 0.07959 0.00000 -0.47292 0.00000 96 10 H 1S -0.13358 0.00001 0.13194 0.00000 0.00686 97 2S 0.29870 -0.00001 -0.07434 0.00000 -0.28051 98 3PX -0.22256 0.00001 0.23964 0.00000 0.12896 99 3PY -0.08022 -0.00001 -0.24270 0.00000 0.07581 100 3PZ 0.00000 0.41403 -0.00001 -0.50068 0.00000 101 11 H 1S -0.00001 0.00000 0.00000 0.00000 -0.12893 102 2S 0.00000 0.00001 0.00000 0.00000 0.51984 103 3PX 0.09583 -0.00002 -0.64682 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 -0.20864 105 3PZ 0.00000 0.55631 -0.00002 0.00001 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 -0.02536 107 2S -0.00003 -0.00001 0.00000 0.00000 -0.01120 108 2PX 0.38414 0.00001 0.15789 0.00000 0.00000 109 2PY -0.00002 -0.00001 0.00000 0.00000 0.18835 110 2PZ 0.00000 -0.02519 0.00000 0.00000 0.00000 111 3S -0.00007 -0.00003 -0.00001 0.00000 0.03493 112 3PX 1.09281 0.00002 0.35437 0.00001 0.00000 113 3PY -0.00003 -0.00003 -0.00001 0.00000 0.54897 114 3PZ 0.00000 0.06512 0.00000 0.00000 0.00000 115 4XX -0.00001 0.00000 0.00000 0.00000 0.09939 116 4YY 0.00000 0.00000 0.00000 0.00000 0.12684 117 4ZZ 0.00001 0.00000 0.00000 0.00000 -0.13565 118 4XY 0.23765 0.00000 -0.04718 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.06521 0.00000 120 4YZ 0.00000 -0.20573 0.00001 0.00000 0.00000 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.66847 2.67682 2.73902 2.74832 2.77916 1 1 C 1S -0.05604 -0.05488 0.00000 0.01485 0.00000 2 2S -0.08780 -0.37584 0.00000 0.02024 0.00000 3 2PX 0.22822 0.11028 0.00000 -0.00047 0.00000 4 2PY 0.00521 -0.27352 0.00000 0.28740 -0.00001 5 2PZ 0.00000 0.00000 -0.00016 0.00000 0.01219 6 3S 2.08435 4.11439 0.00002 -0.39615 0.00004 7 3PX 1.61455 1.09490 0.00001 0.98479 -0.00002 8 3PY 1.54167 -1.96310 -0.00001 2.85948 -0.00010 9 3PZ 0.00001 0.00000 0.00344 0.00002 -0.05237 10 4XX 0.24829 0.02226 0.00000 0.24860 -0.00001 11 4YY 0.20751 0.30606 0.00000 -0.40333 0.00002 12 4ZZ -0.45438 -0.37846 0.00000 0.11620 -0.00001 13 4XY 0.14960 -0.18780 0.00000 0.19525 -0.00001 14 4XZ 0.00000 0.00000 -0.18065 0.00001 0.43515 15 4YZ 0.00000 -0.00001 0.01659 -0.00001 -0.02581 16 2 C 1S 0.00255 0.05606 0.00000 -0.04273 0.00000 17 2S -0.09102 0.52060 0.00000 0.15232 0.00000 18 2PX -0.06327 -0.05736 0.00000 0.14300 0.00000 19 2PY -0.11445 -0.23914 0.00000 0.13292 -0.00001 20 2PZ 0.00000 0.00000 0.00479 0.00000 0.01561 21 3S 0.69876 -3.91327 -0.00001 1.68674 -0.00007 22 3PX -0.67014 -0.94641 0.00000 -0.41437 0.00000 23 3PY 0.32715 -1.99755 -0.00001 2.33644 -0.00009 24 3PZ 0.00000 -0.00001 0.08147 0.00001 0.07452 25 4XX 0.01071 -0.02966 0.00000 -0.15663 0.00001 26 4YY -0.06399 -0.33889 0.00000 0.42490 -0.00002 27 4ZZ 0.05917 0.34544 0.00000 -0.34759 0.00001 28 4XY -0.08146 -0.18703 0.00000 0.16365 0.00000 29 4XZ 0.00000 0.00000 -0.36100 -0.00001 -0.42532 30 4YZ 0.00000 -0.00001 -0.10546 -0.00001 -0.04618 31 3 C 1S -0.00255 0.05606 0.00000 0.04273 0.00000 32 2S 0.09102 0.52060 0.00000 -0.15231 0.00000 33 2PX -0.06326 0.05736 0.00000 0.14300 0.00000 34 2PY 0.11445 -0.23914 0.00000 -0.13292 0.00001 35 2PZ 0.00000 0.00000 0.00479 0.00000 -0.01561 36 3S -0.69875 -3.91326 0.00001 -1.68678 0.00007 37 3PX -0.67016 0.94639 0.00000 -0.41438 0.00000 38 3PY -0.32715 -1.99757 0.00001 -2.33644 0.00009 39 3PZ 0.00000 -0.00001 0.08147 0.00000 -0.07452 40 4XX -0.01071 -0.02965 0.00000 0.15663 -0.00001 41 4YY 0.06399 -0.33889 0.00000 -0.42491 0.00002 42 4ZZ -0.05917 0.34544 0.00000 0.34759 -0.00002 43 4XY -0.08146 0.18703 0.00000 0.16364 -0.00001 44 4XZ 0.00000 0.00000 0.36099 -0.00001 -0.42532 45 4YZ 0.00000 -0.00001 -0.10547 0.00001 0.04619 46 4 C 1S 0.05604 -0.05488 0.00000 -0.01485 0.00000 47 2S 0.08781 -0.37584 0.00000 -0.02024 0.00000 48 2PX 0.22822 -0.11028 0.00000 -0.00047 0.00000 49 2PY -0.00521 -0.27352 0.00000 -0.28741 0.00001 50 2PZ 0.00000 0.00000 -0.00016 0.00000 -0.01219 51 3S -2.08438 4.11440 0.00000 0.39618 -0.00004 52 3PX 1.61456 -1.09491 -0.00001 0.98476 -0.00002 53 3PY -1.54168 -1.96310 0.00001 -2.85950 0.00010 54 3PZ -0.00001 0.00000 0.00344 -0.00002 0.05237 55 4XX -0.24830 0.02226 0.00000 -0.24860 0.00001 56 4YY -0.20751 0.30606 0.00000 0.40333 -0.00002 57 4ZZ 0.45439 -0.37846 0.00000 -0.11621 0.00001 58 4XY 0.14960 0.18780 0.00000 0.19525 -0.00001 59 4XZ 0.00000 0.00000 0.18064 0.00002 0.43515 60 4YZ -0.00001 -0.00001 0.01659 0.00001 0.02582 61 5 C 1S 0.00000 0.01622 0.00000 0.00000 0.00000 62 2S 0.00000 0.43688 0.00000 0.00000 0.00000 63 2PX 0.43246 0.00000 0.00000 0.09750 0.00000 64 2PY 0.00000 0.12880 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00955 0.00000 0.00000 66 3S 0.00002 -2.19502 -0.00002 -0.00001 0.00000 67 3PX 2.93534 0.00001 -0.00001 2.94638 -0.00009 68 3PY -0.00002 2.04414 0.00001 -0.00001 0.00000 69 3PZ 0.00000 0.00001 -0.05271 0.00000 0.00000 70 4XX 0.00000 0.15753 0.00000 0.00000 0.00000 71 4YY 0.00001 -0.22514 0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.07172 0.00000 0.00000 0.00000 73 4XY -0.74160 0.00000 0.00000 -0.04402 0.00000 74 4XZ -0.00001 0.00000 -0.00001 0.00000 0.33831 75 4YZ 0.00000 -0.00001 -0.48020 0.00000 0.00000 76 6 H 1S -0.12767 -0.09201 0.00000 -0.06195 0.00000 77 2S 0.17376 0.58264 0.00000 -0.26567 0.00001 78 3PX -0.23567 0.27970 0.00000 -0.21892 0.00001 79 3PY -0.45598 -0.04025 0.00000 -0.12344 0.00000 80 3PZ 0.00000 0.00000 -0.16331 0.00001 0.37907 81 7 H 1S -0.10382 0.08480 0.00000 -0.03330 0.00000 82 2S -0.22474 -0.40061 0.00000 0.11802 -0.00001 83 3PX -0.10457 -0.25636 0.00000 0.09015 0.00000 84 3PY -0.02176 0.17874 0.00000 -0.06171 0.00000 85 3PZ 0.00001 0.00000 -0.43816 -0.00002 -0.45076 86 8 H 1S 0.00000 -0.02383 0.00000 0.00000 0.00000 87 2S 0.00000 0.84801 0.00000 0.00000 0.00000 88 3PX -0.20759 0.00000 0.00000 0.53471 -0.00002 89 3PY 0.00000 0.19071 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.37343 0.00000 0.00000 91 9 H 1S 0.10382 0.08480 0.00000 0.03330 0.00000 92 2S 0.22475 -0.40061 0.00000 -0.11802 0.00001 93 3PX -0.10457 0.25636 0.00000 0.09015 0.00000 94 3PY 0.02176 0.17874 0.00000 0.06171 0.00000 95 3PZ 0.00000 0.00000 -0.43816 0.00001 0.45076 96 10 H 1S 0.12767 -0.09201 0.00000 0.06196 0.00000 97 2S -0.17377 0.58264 0.00000 0.26567 -0.00001 98 3PX -0.23567 -0.27970 0.00000 -0.21893 0.00001 99 3PY 0.45598 -0.04025 0.00000 0.12344 0.00000 100 3PZ 0.00000 0.00000 -0.16331 -0.00002 -0.37908 101 11 H 1S 0.00000 -0.07510 0.00000 0.00000 0.00000 102 2S 0.00000 -0.65237 0.00000 0.00000 0.00000 103 3PX -0.07952 0.00000 0.00000 -0.53969 0.00001 104 3PY 0.00000 0.27848 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00001 0.52130 0.00000 0.00000 106 12 B 1S 0.00000 0.00388 0.00000 0.00000 0.00000 107 2S 0.00000 0.20474 0.00000 0.00000 0.00000 108 2PX -0.08545 0.00000 0.00000 -0.12953 0.00000 109 2PY 0.00000 0.26563 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.03178 0.00000 0.00000 111 3S 0.00000 0.77843 0.00000 0.00001 0.00000 112 3PX -0.07633 0.00000 0.00001 -1.46876 0.00005 113 3PY 0.00000 1.66671 0.00000 0.00001 0.00000 114 3PZ 0.00000 0.00001 -0.08026 0.00000 0.00000 115 4XX 0.00000 -0.25775 0.00000 0.00000 0.00000 116 4YY 0.00000 0.11983 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.02098 0.00000 0.00000 0.00000 118 4XY -0.12194 0.00000 0.00000 0.28807 -0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.16426 120 4YZ 0.00000 -0.00001 0.32088 0.00000 0.00000 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.81025 2.88087 2.91976 2.93106 3.13321 1 1 C 1S 0.00000 0.00452 0.00000 -0.06737 0.03789 2 2S -0.00001 0.19509 0.00000 -0.00340 0.25204 3 2PX 0.00000 -0.09101 0.00000 -0.04350 0.25803 4 2PY 0.00000 -0.29675 0.00000 -0.19359 0.01043 5 2PZ 0.01048 0.00000 0.04041 0.00000 0.00000 6 3S 0.00004 -0.62793 0.00001 1.93310 -1.69456 7 3PX 0.00004 -0.74794 0.00001 0.28710 -0.18737 8 3PY 0.00004 -0.52005 0.00000 -1.01262 0.25090 9 3PZ 0.02659 0.00000 -0.11047 0.00000 0.00000 10 4XX 0.00001 0.01758 0.00000 0.10279 0.18229 11 4YY -0.00001 0.00557 0.00000 0.33713 -0.21825 12 4ZZ 0.00000 -0.00791 0.00000 -0.45649 0.20721 13 4XY 0.00001 0.00150 0.00000 0.30931 -0.04325 14 4XZ 0.17135 0.00000 0.38052 0.00000 0.00000 15 4YZ 0.59154 0.00000 -0.22050 0.00000 0.00000 16 2 C 1S 0.00000 0.04817 0.00000 0.05739 -0.03455 17 2S 0.00001 0.09125 0.00000 0.20087 0.22308 18 2PX 0.00000 0.05320 0.00000 0.18655 0.13809 19 2PY 0.00000 0.06597 0.00000 -0.26132 -0.05729 20 2PZ 0.03676 0.00000 -0.03478 0.00000 0.00000 21 3S 0.00000 -1.33964 -0.00001 -2.01586 0.59175 22 3PX -0.00002 -0.07115 0.00000 -0.25991 0.15410 23 3PY 0.00003 -0.12189 0.00000 -0.90125 0.79725 24 3PZ 0.00260 0.00000 0.10367 0.00000 0.00000 25 4XX 0.00000 0.22659 0.00000 0.22519 0.28924 26 4YY 0.00000 -0.52018 0.00000 -0.56635 -0.14729 27 4ZZ 0.00000 0.33354 0.00000 0.40611 -0.21699 28 4XY 0.00000 0.05637 0.00000 0.09255 -0.37075 29 4XZ -0.02529 0.00000 -0.33260 0.00000 0.00000 30 4YZ 0.49909 0.00000 -0.17589 -0.00001 0.00000 31 3 C 1S 0.00000 0.04817 0.00000 -0.05739 0.03455 32 2S -0.00001 0.09124 0.00000 -0.20087 -0.22307 33 2PX 0.00001 -0.05319 0.00000 0.18655 0.13808 34 2PY 0.00000 0.06598 0.00000 0.26132 0.05729 35 2PZ -0.03676 0.00000 -0.03478 0.00000 0.00000 36 3S 0.00000 -1.33958 0.00000 2.01590 -0.59177 37 3PX -0.00002 0.07114 0.00000 -0.25990 0.15410 38 3PY -0.00003 -0.12185 0.00000 0.90126 -0.79727 39 3PZ -0.00260 0.00000 0.10367 0.00000 0.00000 40 4XX 0.00000 0.22658 0.00000 -0.22520 -0.28925 41 4YY 0.00000 -0.52016 0.00000 0.56636 0.14730 42 4ZZ 0.00000 0.33353 0.00000 -0.40612 0.21699 43 4XY 0.00001 -0.05638 0.00000 0.09256 -0.37075 44 4XZ -0.02529 0.00000 0.33259 0.00000 0.00000 45 4YZ -0.49909 -0.00001 -0.17590 0.00001 0.00000 46 4 C 1S 0.00000 0.00452 0.00000 0.06737 -0.03789 47 2S 0.00000 0.19509 0.00000 0.00340 -0.25204 48 2PX 0.00000 0.09101 0.00000 -0.04351 0.25802 49 2PY 0.00000 -0.29674 0.00000 0.19360 -0.01043 50 2PZ -0.01047 0.00000 0.04041 0.00000 0.00000 51 3S -0.00002 -0.62798 0.00001 -1.93307 1.69461 52 3PX 0.00002 0.74793 -0.00001 0.28708 -0.18739 53 3PY -0.00004 -0.52000 0.00000 1.01263 -0.25091 54 3PZ -0.02659 0.00000 -0.11047 0.00000 0.00000 55 4XX -0.00001 0.01758 0.00000 -0.10279 -0.18229 56 4YY 0.00001 0.00556 0.00000 -0.33713 0.21825 57 4ZZ 0.00000 -0.00790 0.00000 0.45649 -0.20722 58 4XY 0.00001 -0.00149 0.00000 0.30931 -0.04325 59 4XZ 0.17135 0.00000 -0.38052 0.00000 0.00000 60 4YZ -0.59154 -0.00001 -0.22051 0.00000 0.00000 61 5 C 1S 0.00000 -0.04747 0.00000 0.00000 0.00000 62 2S 0.00000 -0.26197 0.00000 0.00000 0.00000 63 2PX 0.00001 0.00001 0.00000 0.37858 0.02267 64 2PY 0.00000 0.08665 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.03757 0.00000 0.00000 66 3S -0.00002 2.32306 -0.00001 -0.00004 -0.00003 67 3PX 0.00006 -0.00002 0.00000 0.02660 -0.51666 68 3PY 0.00001 -0.71157 0.00000 0.00001 0.00002 69 3PZ 0.00000 -0.00001 0.11444 0.00000 0.00000 70 4XX 0.00000 0.31358 0.00000 -0.00001 -0.00001 71 4YY 0.00000 -0.04964 -0.00001 0.00000 0.00001 72 4ZZ 0.00000 -0.30039 0.00001 0.00001 0.00001 73 4XY -0.00001 0.00000 0.00000 -0.17535 -0.56918 74 4XZ 0.58140 0.00000 0.00001 -0.00001 0.00000 75 4YZ -0.00001 0.00000 0.47672 0.00000 0.00000 76 6 H 1S 0.00000 -0.00693 0.00000 -0.01673 0.09030 77 2S 0.00000 -0.06363 0.00000 0.07144 0.11778 78 3PX 0.00000 0.21534 0.00000 0.00482 0.15765 79 3PY 0.00000 0.32335 0.00000 0.27349 -0.03427 80 3PZ -0.18314 0.00000 0.38364 0.00000 0.00000 81 7 H 1S 0.00000 0.05283 0.00000 0.02741 0.02417 82 2S 0.00000 0.17873 0.00000 0.03198 0.07471 83 3PX 0.00000 0.32613 0.00000 0.10328 0.10497 84 3PY 0.00000 -0.22186 0.00000 0.07426 -0.38274 85 3PZ 0.13803 0.00000 -0.33843 0.00000 0.00000 86 8 H 1S 0.00000 0.02572 0.00000 0.00000 0.00000 87 2S 0.00000 -0.12070 0.00000 0.00000 0.00000 88 3PX 0.00001 0.00001 0.00000 0.43908 0.36385 89 3PY 0.00000 -0.23932 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.19505 0.00000 0.00000 91 9 H 1S 0.00000 0.05283 0.00000 -0.02741 -0.02418 92 2S 0.00000 0.17872 0.00000 -0.03199 -0.07472 93 3PX 0.00000 -0.32612 0.00000 0.10329 0.10498 94 3PY 0.00000 -0.22186 0.00000 -0.07425 0.38275 95 3PZ -0.13802 0.00000 -0.33843 0.00000 0.00000 96 10 H 1S 0.00000 -0.00693 0.00000 0.01673 -0.09030 97 2S 0.00000 -0.06363 0.00000 -0.07144 -0.11778 98 3PX 0.00000 -0.21534 0.00000 0.00483 0.15765 99 3PY 0.00000 0.32335 0.00000 -0.27350 0.03426 100 3PZ 0.18314 0.00000 0.38364 0.00000 0.00000 101 11 H 1S 0.00000 -0.07082 0.00000 0.00000 0.00000 102 2S 0.00000 0.05938 0.00000 0.00000 0.00000 103 3PX -0.00001 0.00000 0.00000 -0.13673 0.49831 104 3PY 0.00000 0.11870 0.00000 0.00000 0.00000 105 3PZ 0.00001 0.00000 -0.42039 0.00000 0.00000 106 12 B 1S 0.00000 -0.06748 0.00000 0.00000 0.00000 107 2S 0.00000 0.34524 0.00000 -0.00001 0.00000 108 2PX -0.00001 0.00000 0.00000 -0.15900 0.38443 109 2PY 0.00000 -0.10186 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.04007 0.00000 0.00000 111 3S -0.00001 1.03559 0.00000 -0.00001 0.00000 112 3PX -0.00003 0.00001 0.00000 0.00989 -0.49301 113 3PY 0.00000 0.40276 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 -0.08409 0.00000 0.00000 115 4XX 0.00000 0.28443 0.00000 -0.00001 0.00000 116 4YY 0.00000 -0.29846 0.00000 0.00001 0.00000 117 4ZZ 0.00000 -0.38103 0.00000 0.00001 0.00000 118 4XY 0.00001 0.00001 0.00000 0.35092 0.64814 119 4XZ -0.24882 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.20882 0.00000 0.00000 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.19474 3.24194 3.31678 3.41490 3.42240 1 1 C 1S 0.04020 -0.09957 -0.04210 0.02239 -0.03674 2 2S -0.13359 -0.01961 0.00601 -0.26379 0.30994 3 2PX -0.01293 0.02982 -0.01799 0.19431 -0.27421 4 2PY 0.15394 0.14056 0.11156 -0.26657 0.20215 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.98214 3.84541 1.49380 -0.10894 0.40671 7 3PX -0.56104 1.27528 0.42460 0.48340 -0.18257 8 3PY -0.12195 -0.99839 -0.31822 0.31804 0.11548 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.42308 0.18822 0.13400 -0.44526 0.17269 11 4YY -0.63361 0.10181 -0.01239 0.26548 -0.01942 12 4ZZ 0.25117 -0.53567 -0.23800 0.14536 -0.20733 13 4XY 0.12051 0.35880 0.13268 0.19914 -0.36859 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.02165 0.05162 0.05038 0.01961 -0.01713 17 2S 0.27000 0.37360 -0.18803 -0.27401 0.16010 18 2PX -0.08015 0.01989 0.20369 0.34742 -0.10681 19 2PY 0.29991 -0.11140 0.15294 -0.03009 -0.02598 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.14402 -3.04517 -1.22884 0.09586 -0.04635 22 3PX 0.10185 -0.93533 -0.02907 0.16031 -0.11821 23 3PY -0.01109 -1.03897 -0.29241 0.40195 -0.05983 24 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 25 4XX -0.32001 -0.14009 -0.17508 -0.13373 0.09220 26 4YY 0.43483 -0.12864 0.02948 -0.03767 -0.08301 27 4ZZ -0.13577 0.25589 0.26069 0.12949 -0.09434 28 4XY 0.33502 0.36178 0.02604 -0.37876 0.03656 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 -0.02165 0.05161 0.05038 -0.01961 -0.01713 32 2S 0.27000 0.37361 -0.18803 0.27402 0.16010 33 2PX 0.08016 -0.01990 -0.20368 0.34743 0.10680 34 2PY 0.29991 -0.11139 0.15295 0.03008 -0.02598 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.14403 -3.04517 -1.22883 -0.09584 -0.04634 37 3PX -0.10186 0.93531 0.02907 0.16031 0.11821 38 3PY -0.01108 -1.03898 -0.29241 -0.40195 -0.05983 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.32001 -0.14009 -0.17508 0.13373 0.09221 41 4YY 0.43484 -0.12863 0.02948 0.03768 -0.08302 42 4ZZ -0.13578 0.25589 0.26069 -0.12950 -0.09434 43 4XY -0.33501 -0.36178 -0.02604 -0.37876 -0.03656 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 0.04021 -0.09957 -0.04210 -0.02239 -0.03674 47 2S -0.13359 -0.01961 0.00601 0.26379 0.30994 48 2PX 0.01293 -0.02982 0.01799 0.19432 0.27421 49 2PY 0.15395 0.14056 0.11156 0.26657 0.20214 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.98214 3.84539 1.49379 0.10894 0.40671 52 3PX 0.56104 -1.27528 -0.42460 0.48340 0.18256 53 3PY -0.12194 -0.99839 -0.31822 -0.31804 0.11549 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.42308 0.18823 0.13400 0.44526 0.17268 56 4YY -0.63361 0.10181 -0.01239 -0.26548 -0.01941 57 4ZZ 0.25117 -0.53567 -0.23800 -0.14536 -0.20733 58 4XY -0.12052 -0.35880 -0.13268 0.19915 0.36859 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.05846 0.09568 0.04267 0.00000 -0.04284 62 2S -0.18820 0.00177 0.02542 0.00000 0.43202 63 2PX 0.00000 0.00000 0.00000 -0.08959 0.00000 64 2PY 0.24363 0.01166 0.09130 0.00000 0.44968 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 2.03306 -3.60237 -1.42271 0.00000 0.27871 67 3PX 0.00000 0.00002 0.00001 0.59548 0.00000 68 3PY -0.45854 1.90362 0.84551 0.00000 0.42160 69 3PZ -0.00001 0.00001 0.00001 0.00000 0.00000 70 4XX 0.22425 -0.47871 -0.19815 0.00000 -0.31446 71 4YY -0.15258 -0.00116 0.06511 0.00000 0.54924 72 4ZZ -0.33075 0.52426 0.21731 0.00000 -0.26137 73 4XY 0.00000 0.00001 0.00000 0.33214 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 76 6 H 1S 0.01790 -0.05389 -0.06436 0.33936 -0.38984 77 2S -0.01879 0.11373 -0.01988 0.31662 -0.34838 78 3PX 0.29774 -0.15737 -0.11201 0.41432 -0.60615 79 3PY 0.31545 0.20895 0.12324 -0.50671 0.33238 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.02875 -0.03059 0.23114 0.32180 -0.11789 82 2S -0.04942 -0.14777 0.29683 0.31920 -0.12012 83 3PX -0.22137 -0.12259 0.44068 0.59199 -0.18302 84 3PY 0.15805 0.26406 0.26945 0.15874 -0.12810 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00787 -0.17192 0.45993 0.00000 0.01499 87 2S 0.13949 0.10558 0.65999 0.00000 0.14344 88 3PX 0.00000 0.00000 0.00000 0.06210 0.00000 89 3PY 0.05472 -0.50923 1.00413 0.00000 0.03600 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.02875 -0.03059 0.23114 -0.32181 -0.11789 92 2S -0.04941 -0.14777 0.29682 -0.31921 -0.12012 93 3PX 0.22137 0.12259 -0.44066 0.59200 0.18302 94 3PY 0.15805 0.26406 0.26945 -0.15875 -0.12810 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.01790 -0.05389 -0.06436 -0.33937 -0.38984 97 2S -0.01879 0.11373 -0.01988 -0.31662 -0.34837 98 3PX -0.29774 0.15736 0.11201 0.41433 0.60614 99 3PY 0.31546 0.20895 0.12324 0.50671 0.33236 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.09595 0.03305 -0.05299 0.00000 -0.52853 102 2S -0.15510 -0.22729 -0.17972 0.00000 -0.48591 103 3PX 0.00000 -0.00001 0.00000 -0.25551 0.00001 104 3PY 0.22482 -0.30039 0.02010 0.00000 0.91723 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 12 B 1S 0.03851 -0.07830 0.04558 0.00000 -0.02449 107 2S -0.34374 1.05524 -0.29668 0.00000 0.12451 108 2PX 0.00000 0.00000 0.00000 0.15324 0.00000 109 2PY 0.18256 0.03737 0.65299 0.00000 0.00996 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.21914 1.45482 -0.06747 0.00000 0.20254 112 3PX 0.00000 0.00000 0.00000 -0.15312 0.00000 113 3PY 0.08068 1.06636 0.56388 0.00000 0.28518 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.23456 -0.19053 0.51733 0.00000 -0.07959 116 4YY 0.28318 0.07718 -0.62774 0.00000 -0.09996 117 4ZZ 0.18304 -0.48471 0.23783 0.00000 -0.09204 118 4XY 0.00000 0.00000 0.00000 0.20184 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.50883 3.62012 3.66286 3.86819 4.07553 1 1 C 1S -0.00805 0.03415 -0.05557 0.03342 -0.08030 2 2S 0.10039 -0.12154 0.28649 -0.01038 0.24937 3 2PX -0.30036 0.18504 -0.28511 -0.13221 -0.22236 4 2PY -0.21060 0.06482 0.23751 0.05573 0.14627 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01938 -0.65438 0.44060 -1.40844 1.39721 7 3PX 0.12684 -0.23584 -0.28200 -1.06278 0.30449 8 3PY 0.76785 0.02383 0.22286 0.50504 -0.17919 9 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 10 4XX -0.42522 -0.08980 0.16228 0.20300 0.09595 11 4YY 0.43266 0.04539 -0.18206 -0.13760 -0.46508 12 4ZZ -0.05370 0.18046 -0.31208 0.11014 -0.34309 13 4XY -0.43153 0.19638 -0.57048 -0.31289 -0.59630 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 -0.03592 0.03254 0.05158 -0.04802 0.06761 17 2S 0.12452 -0.30709 -0.22938 -0.09739 -0.05420 18 2PX -0.11081 0.34164 0.28995 0.10861 0.16500 19 2PY -0.32410 0.07372 0.18674 -0.01615 0.20311 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.82108 0.13278 -0.47325 1.56977 -1.34938 22 3PX -0.28077 0.53485 0.29281 1.05742 -0.37178 23 3PY 0.38658 0.22211 0.20338 0.31204 -0.21743 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.42800 -0.35305 -0.29097 0.06492 -0.35755 26 4YY -0.42495 0.37160 0.26548 0.15415 0.42727 27 4ZZ -0.19187 0.21046 0.29116 -0.18426 0.29275 28 4XY -0.15377 -0.34180 -0.48231 -0.26365 -0.41893 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 0.03592 0.03254 -0.05158 -0.04802 0.06761 32 2S -0.12452 -0.30708 0.22939 -0.09739 -0.05419 33 2PX -0.11081 -0.34163 0.28995 -0.10861 -0.16500 34 2PY 0.32410 0.07372 -0.18674 -0.01614 0.20311 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.82105 0.13278 0.47325 1.56976 -1.34938 37 3PX -0.28078 -0.53485 0.29281 -1.05742 0.37177 38 3PY -0.38657 0.22212 -0.20339 0.31205 -0.21744 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.42801 -0.35304 0.29096 0.06492 -0.35753 41 4YY 0.42496 0.37159 -0.26547 0.15415 0.42726 42 4ZZ 0.19187 0.21046 -0.29116 -0.18426 0.29274 43 4XY -0.15375 0.34181 -0.48232 0.26366 0.41894 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 0.00805 0.03415 0.05557 0.03342 -0.08030 47 2S -0.10039 -0.12153 -0.28649 -0.01038 0.24937 48 2PX -0.30035 -0.18504 -0.28511 0.13222 0.22236 49 2PY 0.21061 0.06482 -0.23750 0.05573 0.14627 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01941 -0.65438 -0.44061 -1.40843 1.39721 52 3PX 0.12684 0.23585 -0.28200 1.06278 -0.30449 53 3PY -0.76785 0.02383 -0.22286 0.50503 -0.17920 54 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 55 4XX 0.42521 -0.08980 -0.16228 0.20300 0.09595 56 4YY -0.43266 0.04539 0.18206 -0.13760 -0.46508 57 4ZZ 0.05370 0.18046 0.31208 0.11014 -0.34309 58 4XY -0.43153 -0.19637 -0.57048 0.31289 0.59629 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 -0.05832 0.00000 0.03271 0.03521 62 2S 0.00000 0.24361 0.00000 -0.39186 0.03057 63 2PX -0.40419 0.00000 -0.17890 0.00000 0.00000 64 2PY 0.00000 0.39706 0.00000 -0.23870 -0.28595 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 1.06153 0.00000 1.48403 -1.32116 67 3PX 0.70578 0.00000 0.11487 0.00000 0.00000 68 3PY -0.00001 0.06345 0.00000 -1.13933 0.34025 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 4XX 0.00000 -0.46097 0.00000 0.56266 0.62314 71 4YY 0.00000 0.53506 0.00000 -0.29545 -0.57625 72 4ZZ 0.00000 -0.32594 0.00000 0.19528 0.16240 73 4XY 0.70704 0.00001 0.01761 0.00000 -0.00001 74 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00001 76 6 H 1S -0.17519 0.16528 -0.45680 -0.24329 -0.33947 77 2S -0.19475 0.05879 -0.38072 -0.35911 -0.11703 78 3PX -0.38198 0.19751 -0.56909 -0.15567 -0.34256 79 3PY -0.13689 -0.18760 0.30186 0.16141 0.24325 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.25399 0.41885 0.44470 0.10189 0.33378 82 2S -0.25069 0.37130 0.35589 0.24292 0.07026 83 3PX -0.25418 0.50184 0.59793 0.00538 0.40573 84 3PY -0.37458 0.31284 0.16890 0.01618 0.14928 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.21562 0.00000 0.29003 -0.38646 87 2S 0.00000 -0.39849 0.00000 -0.36205 0.05110 88 3PX 0.15818 0.00000 -0.01398 0.00000 0.00000 89 3PY 0.00000 -0.38935 0.00000 0.30709 -0.46208 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.25400 0.41885 -0.44470 0.10189 0.33378 92 2S 0.25069 0.37130 -0.35589 0.24292 0.07026 93 3PX -0.25418 -0.50183 0.59792 -0.00538 -0.40572 94 3PY 0.37458 0.31284 -0.16890 0.01618 0.14928 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.17518 0.16528 0.45681 -0.24329 -0.33947 97 2S 0.19475 0.05879 0.38072 -0.35911 -0.11703 98 3PX -0.38198 -0.19751 -0.56909 0.15567 0.34256 99 3PY 0.13690 -0.18759 -0.30185 0.16141 0.24325 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 -0.48153 0.00000 0.30480 0.37635 102 2S 0.00000 -0.35010 0.00000 0.40382 0.10244 103 3PX -0.33755 0.00000 0.05397 0.00000 0.00000 104 3PY 0.00001 0.70369 0.00000 -0.35201 -0.44330 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.14817 0.00000 -0.42182 0.15541 107 2S -0.00001 1.08285 0.00001 3.43116 -1.37461 108 2PX 0.19420 0.00000 0.12891 0.00000 0.00000 109 2PY 0.00000 -0.28811 0.00000 -0.13824 -0.12652 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00001 -0.03244 0.00000 -0.88470 0.74283 112 3PX -0.19496 0.00000 -0.19068 0.00000 0.00000 113 3PY 0.00000 -0.47099 0.00000 -0.90097 0.46140 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.93424 -0.00001 -2.14480 0.40504 116 4YY 0.00000 -0.10111 0.00000 -2.14178 1.37227 117 4ZZ 0.00000 -0.65159 -0.00001 -1.67439 0.59131 118 4XY 0.36093 0.00000 0.02020 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.38379 4.41712 4.61103 4.68166 4.95136 1 1 C 1S -0.20960 -0.28118 -0.13463 0.18935 -0.20006 2 2S 1.47818 1.66962 0.94416 -1.17665 1.13456 3 2PX 0.15656 0.00128 -0.05098 -0.03263 -0.05219 4 2PY 0.04797 -0.08813 -0.15892 -0.10514 0.02986 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.44555 1.06619 -0.18689 -1.01008 2.35262 7 3PX -0.38475 0.15995 -0.09587 -0.31543 0.72220 8 3PY 0.21609 -0.35675 0.37335 0.03806 -0.54479 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.85222 -1.20008 -0.79736 0.87324 -1.04186 11 4YY -0.91455 -1.05471 -0.52820 1.02880 -1.05882 12 4ZZ -0.79907 -1.06534 -0.48647 0.68069 -0.68164 13 4XY 0.16814 0.06872 -0.01477 -0.04624 -0.00625 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 -0.04458 -0.20133 -0.28314 -0.27603 0.22387 17 2S 0.08407 1.20149 1.42106 1.62340 -1.17571 18 2PX 0.01101 -0.00920 0.02405 0.01814 -0.02502 19 2PY 0.08709 0.13612 0.05474 -0.05059 0.07337 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.98527 0.34160 2.19984 1.40626 -2.26572 22 3PX 0.44927 0.14200 0.76874 0.36660 -0.64969 23 3PY 0.23302 -0.39057 0.40552 -0.09799 -0.51799 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.07796 -0.86489 -1.18292 -1.26585 1.05571 26 4YY 0.02139 -0.66066 -0.98483 -1.29649 1.06206 27 4ZZ -0.14667 -0.77244 -1.00907 -0.99780 0.74497 28 4XY 0.00019 -0.00637 -0.07112 -0.06485 0.08514 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 -0.04458 0.20133 -0.28315 0.27603 0.22387 32 2S 0.08408 -1.20150 1.42108 -1.62339 -1.17570 33 2PX -0.01101 -0.00920 -0.02405 0.01814 0.02502 34 2PY 0.08709 -0.13612 0.05474 0.05059 0.07338 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.98527 -0.34159 2.19985 -1.40622 -2.26571 37 3PX -0.44927 0.14199 -0.76874 0.36659 0.64968 38 3PY 0.23302 0.39058 0.40553 0.09800 -0.51801 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.07797 0.86489 -1.18294 1.26583 1.05571 41 4YY 0.02139 0.66067 -0.98485 1.29648 1.06206 42 4ZZ -0.14668 0.77244 -1.00909 0.99779 0.74497 43 4XY -0.00019 -0.00637 0.07113 -0.06485 -0.08514 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 -0.20960 0.28118 -0.13462 -0.18935 -0.20006 47 2S 1.47820 -1.66961 0.94414 1.17667 1.13456 48 2PX -0.15656 0.00128 0.05097 -0.03263 0.05219 49 2PY 0.04797 0.08814 -0.15892 0.10514 0.02986 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.44554 -1.06621 -0.18692 1.01008 2.35262 52 3PX 0.38475 0.15996 0.09588 -0.31543 -0.72221 53 3PY 0.21608 0.35675 0.37335 -0.03806 -0.54480 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.85224 1.20007 -0.79734 -0.87326 -1.04185 56 4YY -0.91456 1.05470 -0.52818 -1.02881 -1.05882 57 4ZZ -0.79908 1.06533 -0.48645 -0.68070 -0.68164 58 4XY -0.16815 0.06872 0.01478 -0.04625 0.00625 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 -0.35972 0.00000 0.21863 0.00000 0.23003 62 2S 2.15121 0.00001 -1.36598 -0.00001 -1.32541 63 2PX 0.00000 -0.17886 0.00000 0.14917 0.00000 64 2PY -0.12090 0.00000 -0.04523 0.00000 -0.03161 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 1.61201 0.00001 -0.72984 -0.00001 -2.33279 67 3PX 0.00000 -0.05263 0.00000 -0.28186 0.00001 68 3PY -0.64667 -0.00001 0.00434 0.00000 0.98414 69 3PZ -0.00001 0.00000 0.00000 0.00000 0.00001 70 4XX -1.24760 -0.00001 1.06047 0.00001 1.17587 71 4YY -1.51174 -0.00001 1.09628 0.00001 1.20010 72 4ZZ -1.35646 -0.00001 0.81228 0.00001 0.77228 73 4XY 0.00000 0.15446 0.00000 -0.12677 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 H 1S 0.18303 0.21758 0.13403 -0.17323 0.19875 77 2S -0.19368 -0.03154 -0.12739 0.01719 0.10404 78 3PX 0.15190 0.18477 0.11988 -0.16007 0.19728 79 3PY -0.10239 -0.09171 -0.09567 0.11204 -0.11275 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.01859 0.12528 0.23896 0.21796 -0.22568 82 2S 0.06363 -0.07293 0.06314 -0.03485 -0.05257 83 3PX -0.01754 0.10177 0.20019 0.22839 -0.22751 84 3PY -0.02025 0.07263 0.07591 0.12868 -0.08319 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.09485 0.00000 0.04249 0.00000 0.01609 87 2S -0.42848 -0.00001 -0.49985 -0.00001 0.27065 88 3PX 0.00000 -0.06571 0.00000 -0.08729 0.00000 89 3PY 0.07638 0.00000 -0.00377 0.00000 0.04538 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.01860 -0.12528 0.23896 -0.21796 -0.22568 92 2S 0.06363 0.07294 0.06313 0.03485 -0.05257 93 3PX 0.01754 0.10177 -0.20019 0.22839 0.22751 94 3PY -0.02025 -0.07263 0.07591 -0.12868 -0.08319 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.18304 -0.21758 0.13403 0.17323 0.19875 97 2S -0.19368 0.03153 -0.12739 -0.01720 0.10404 98 3PX -0.15191 0.18477 -0.11987 -0.16007 -0.19728 99 3PY -0.10239 0.09171 -0.09567 -0.11204 -0.11275 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.29304 0.00000 -0.18108 0.00000 -0.25536 102 2S -0.01078 0.00000 0.08073 0.00000 -0.10682 103 3PX 0.00000 0.00877 0.00000 0.01157 0.00000 104 3PY -0.23707 0.00000 0.22496 0.00000 0.26037 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.03751 0.00000 0.00108 0.00000 -0.01082 107 2S 0.49910 0.00000 -0.08731 0.00000 0.39580 108 2PX 0.00000 -0.12215 0.00000 -0.13830 0.00000 109 2PY 0.02419 0.00000 0.05463 0.00000 -0.02093 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.76655 0.00000 -1.59453 -0.00001 1.21729 112 3PX 0.00000 0.46169 0.00000 0.53924 0.00000 113 3PY -0.94745 -0.00001 -1.34865 -0.00002 0.87554 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.23840 0.00000 0.21982 0.00000 -0.34465 116 4YY -0.36908 0.00000 0.05511 0.00000 -0.25822 117 4ZZ -0.13426 0.00000 0.05370 0.00000 -0.08975 118 4XY 0.00000 -0.15579 0.00000 -0.23266 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05303 2 2S -0.06533 0.33181 3 2PX -0.00451 0.01270 0.39629 4 2PY 0.00627 -0.01572 0.01211 0.42008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33026 6 3S -0.15880 0.25361 0.03027 -0.02436 0.00000 7 3PX 0.00849 -0.02873 0.10294 0.04989 0.00000 8 3PY -0.00004 0.00493 0.02660 0.12959 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23913 10 4XX -0.01565 -0.00565 -0.00020 0.01505 0.00000 11 4YY -0.01613 -0.00456 -0.00276 -0.01136 0.00000 12 4ZZ -0.01110 -0.01613 0.00011 -0.00044 0.00000 13 4XY -0.00039 0.00116 0.01784 -0.00205 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00479 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00298 16 2 C 1S 0.01710 -0.03219 0.00265 0.07696 0.00000 17 2S -0.03205 0.05422 -0.00725 -0.15285 0.00000 18 2PX -0.00242 -0.00303 0.01563 -0.00876 0.00000 19 2PY -0.08278 0.17357 -0.01589 -0.31103 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.20979 21 3S -0.00912 0.02828 0.01107 -0.13453 0.00000 22 3PX -0.00460 0.00995 0.02626 0.00728 0.00000 23 3PY -0.01327 0.04001 -0.00065 -0.08200 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14057 25 4XX 0.00356 -0.00827 0.00190 0.01390 0.00000 26 4YY -0.00685 0.01265 -0.00053 -0.00679 0.00000 27 4ZZ 0.00266 -0.00544 -0.00030 0.00801 0.00000 28 4XY 0.00007 0.00027 0.01173 0.00086 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00093 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01253 31 3 C 1S -0.00322 0.00581 0.00655 -0.00389 0.00000 32 2S 0.00627 -0.01207 -0.01365 0.00711 0.00000 33 2PX -0.00645 0.01644 0.00950 -0.02212 0.00000 34 2PY 0.00446 -0.00498 -0.02307 -0.01878 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.11010 36 3S 0.01206 -0.02529 -0.04788 0.00788 0.00000 37 3PX -0.00202 0.00636 0.00154 -0.00385 0.00000 38 3PY -0.00057 0.00071 -0.02826 -0.03451 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09885 40 4XX -0.00013 -0.00022 0.00098 0.00089 0.00000 41 4YY -0.00011 0.00047 -0.00151 -0.00217 0.00000 42 4ZZ -0.00014 0.00028 0.00016 0.00029 0.00000 43 4XY -0.00034 0.00091 0.00147 0.00077 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00228 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00201 46 4 C 1S -0.00383 0.00827 0.01458 0.00131 0.00000 47 2S 0.00827 -0.01817 -0.03805 -0.00868 0.00000 48 2PX -0.01458 0.03805 0.04617 0.00850 0.00000 49 2PY 0.00131 -0.00868 -0.00850 0.00641 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03800 51 3S 0.01116 -0.02756 -0.04530 0.06958 0.00000 52 3PX -0.00616 0.01809 0.01362 -0.03670 0.00000 53 3PY 0.00383 -0.01034 -0.05421 -0.01330 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04968 55 4XX -0.00204 0.00435 0.01061 0.00447 0.00000 56 4YY 0.00122 -0.00214 -0.00411 -0.00169 0.00000 57 4ZZ -0.00018 0.00041 -0.00041 -0.00051 0.00000 58 4XY -0.00097 0.00214 0.00343 0.00200 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00736 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00708 61 5 C 1S 0.01742 -0.03455 -0.07013 -0.03798 0.00000 62 2S -0.03341 0.05881 0.14190 0.08241 0.00000 63 2PX 0.06817 -0.14277 -0.23136 -0.14017 0.00000 64 2PY 0.03965 -0.07851 -0.13788 -0.06373 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.19695 66 3S -0.01271 0.04819 0.14418 0.00908 0.00000 67 3PX 0.01277 -0.03402 -0.06298 -0.06340 0.00000 68 3PY 0.00895 -0.02951 -0.02684 0.04061 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.13753 70 4XX -0.00445 0.00694 -0.00352 0.00793 0.00000 71 4YY 0.00076 -0.00250 -0.00326 -0.01344 0.00000 72 4ZZ 0.00214 -0.00461 -0.00573 -0.00231 0.00000 73 4XY -0.00504 0.01007 0.01090 -0.00176 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01149 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00472 76 6 H 1S -0.05770 0.10818 -0.22002 0.14015 0.00000 77 2S -0.01465 0.02600 -0.25810 0.17299 0.00000 78 3PX -0.00497 0.00866 -0.00343 0.00691 0.00000 79 3PY 0.00314 -0.00553 0.00665 0.00305 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00867 81 7 H 1S 0.01222 -0.02556 0.01975 0.04015 0.00000 82 2S 0.01685 -0.03109 0.05616 0.08981 0.00000 83 3PX 0.00036 -0.00069 -0.00005 -0.00001 0.00000 84 3PY -0.00128 0.00275 -0.00155 -0.00651 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00545 86 8 H 1S -0.00636 0.01687 -0.00174 -0.02400 0.00000 87 2S -0.01231 0.03572 0.00139 -0.07397 0.00000 88 3PX -0.00009 0.00027 0.00024 -0.00016 0.00000 89 3PY 0.00004 0.00002 -0.00003 0.00028 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 91 9 H 1S -0.00128 0.00225 0.00322 -0.00396 0.00000 92 2S -0.00233 0.00267 0.00292 -0.00832 0.00000 93 3PX 0.00004 -0.00013 -0.00014 0.00015 0.00000 94 3PY 0.00001 0.00011 0.00029 -0.00005 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00350 96 10 H 1S -0.00812 0.01843 0.03041 0.01607 0.00000 97 2S -0.01371 0.03006 0.07806 0.03786 0.00000 98 3PX -0.00032 0.00061 0.00109 0.00055 0.00000 99 3PY 0.00027 -0.00062 -0.00057 -0.00024 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00153 101 11 H 1S 0.01240 -0.02663 -0.02862 -0.04017 0.00000 102 2S 0.01756 -0.03312 -0.06689 -0.10629 0.00000 103 3PX 0.00098 -0.00206 -0.00413 -0.00317 0.00000 104 3PY 0.00005 -0.00020 -0.00160 -0.00171 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00506 106 12 B 1S -0.00430 0.01003 0.00254 -0.01520 0.00000 107 2S 0.00629 -0.01998 -0.00893 0.02967 0.00000 108 2PX -0.01021 0.02718 0.01291 -0.02727 0.00000 109 2PY 0.00888 -0.02775 -0.00346 0.02724 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00812 111 3S 0.01350 -0.03100 -0.03261 0.05208 0.00000 112 3PX -0.01080 0.02211 0.01121 -0.04562 0.00000 113 3PY 0.00424 -0.00568 -0.00740 -0.01357 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00208 115 4XX 0.00126 -0.00281 -0.00097 0.00399 0.00000 116 4YY -0.00146 0.00366 -0.00010 -0.00903 0.00000 117 4ZZ -0.00028 0.00037 -0.00058 0.00034 0.00000 118 4XY 0.00075 -0.00115 -0.00006 0.00564 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00829 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 6 7 8 9 10 6 3S 0.23510 7 3PX 0.00110 0.06727 8 3PY -0.00114 0.02587 0.05117 9 3PZ 0.00000 0.00000 0.00000 0.17466 10 4XX -0.00341 0.00206 0.00288 0.00000 0.00114 11 4YY -0.00363 -0.00002 -0.00217 0.00000 -0.00043 12 4ZZ -0.01142 0.00071 -0.00049 0.00000 0.00029 13 4XY -0.00177 -0.00008 0.00022 0.00000 -0.00018 14 4XZ 0.00000 0.00000 0.00000 0.00295 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00255 0.00000 16 2 C 1S -0.00041 -0.00671 0.00528 0.00000 0.00325 17 2S 0.02742 0.02093 -0.02371 0.00000 -0.00721 18 2PX 0.06734 0.09958 0.01367 0.00000 -0.00085 19 2PY 0.14921 -0.08342 -0.10340 0.00000 -0.01335 20 2PZ 0.00000 0.00000 0.00000 0.15661 0.00000 21 3S 0.01211 0.03225 -0.01152 0.00000 -0.00744 22 3PX 0.02393 0.02061 0.00462 0.00000 0.00019 23 3PY 0.02355 -0.03013 -0.02427 0.00000 -0.00442 24 3PZ 0.00000 0.00000 0.00000 0.10650 0.00000 25 4XX -0.00821 0.00152 0.00375 0.00000 0.00062 26 4YY 0.01092 -0.00316 -0.00212 0.00000 -0.00038 27 4ZZ -0.00299 0.00087 0.00185 0.00000 0.00037 28 4XY -0.00107 0.00113 0.00067 0.00000 0.00002 29 4XZ 0.00000 0.00000 0.00000 -0.00084 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00912 0.00000 31 3 C 1S 0.02726 0.01265 -0.00396 0.00000 0.00012 32 2S -0.03594 -0.01948 -0.00005 0.00000 -0.00030 33 2PX 0.01674 0.00211 0.01156 0.00000 -0.00084 34 2PY -0.06765 -0.02943 0.00976 0.00000 -0.00212 35 2PZ 0.00000 0.00000 0.00000 -0.09427 0.00000 36 3S -0.05820 -0.03561 -0.00403 0.00000 -0.00020 37 3PX 0.00553 0.00052 0.00517 0.00000 -0.00103 38 3PY -0.01731 -0.01608 -0.00598 0.00000 -0.00176 39 3PZ 0.00000 0.00000 0.00000 -0.08127 0.00000 40 4XX 0.00332 0.00399 0.00055 0.00000 0.00011 41 4YY -0.00162 -0.00292 -0.00087 0.00000 0.00000 42 4ZZ 0.00142 0.00060 -0.00005 0.00000 -0.00001 43 4XY 0.00093 -0.00015 0.00129 0.00000 -0.00031 44 4XZ 0.00000 0.00000 0.00000 -0.00168 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00228 0.00000 46 4 C 1S 0.01116 0.00616 0.00383 0.00000 -0.00204 47 2S -0.02756 -0.01809 -0.01034 0.00000 0.00435 48 2PX 0.04530 0.01362 0.05421 0.00000 -0.01061 49 2PY 0.06958 0.03670 -0.01330 0.00000 0.00447 50 2PZ 0.00000 0.00000 0.00000 -0.04968 0.00000 51 3S -0.03249 -0.00750 0.00927 0.00000 0.00675 52 3PX 0.00750 -0.00873 0.00762 0.00000 -0.00428 53 3PY 0.00927 -0.00762 -0.01527 0.00000 0.00144 54 3PZ 0.00000 0.00000 0.00000 -0.05184 0.00000 55 4XX 0.00675 0.00428 0.00144 0.00000 0.00024 56 4YY -0.00429 -0.00190 0.00006 0.00000 -0.00032 57 4ZZ 0.00060 -0.00020 0.00005 0.00000 -0.00023 58 4XY 0.00382 0.00174 0.00207 0.00000 -0.00038 59 4XZ 0.00000 0.00000 0.00000 -0.00497 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00534 0.00000 61 5 C 1S 0.00012 -0.00747 -0.00950 0.00000 -0.00411 62 2S 0.02772 0.03301 0.01793 0.00000 0.00715 63 2PX -0.09996 -0.04915 -0.08728 0.00000 0.00486 64 2PY -0.10217 -0.04229 0.00307 0.00000 -0.00876 65 2PZ 0.00000 0.00000 0.00000 0.12856 0.00000 66 3S 0.00033 -0.00787 -0.00558 0.00000 0.00426 67 3PX -0.01039 -0.00067 -0.02740 0.00000 0.00054 68 3PY -0.01983 0.01402 0.01639 0.00000 0.00056 69 3PZ 0.00000 0.00000 0.00000 0.09003 0.00000 70 4XX 0.00766 0.00018 0.00209 0.00000 0.00036 71 4YY -0.00489 -0.00304 -0.00309 0.00000 -0.00076 72 4ZZ -0.00252 -0.00100 -0.00052 0.00000 -0.00023 73 4XY 0.00945 0.00196 0.00134 0.00000 -0.00052 74 4XZ 0.00000 0.00000 0.00000 -0.00901 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00305 0.00000 76 6 H 1S 0.07693 -0.04010 0.03221 0.00000 0.00462 77 2S 0.02070 -0.01780 0.03704 0.00000 0.00794 78 3PX 0.00627 -0.00097 0.00224 0.00000 0.00012 79 3PY -0.00404 0.00267 0.00125 0.00000 0.00015 80 3PZ 0.00000 0.00000 0.00000 0.00631 0.00000 81 7 H 1S -0.07160 -0.02132 0.01451 0.00000 0.00167 82 2S -0.08007 -0.03066 0.02260 0.00000 0.00384 83 3PX -0.00221 0.00061 0.00070 0.00000 -0.00001 84 3PY 0.00095 -0.00302 -0.00233 0.00000 -0.00025 85 3PZ 0.00000 0.00000 0.00000 0.00411 0.00000 86 8 H 1S 0.01326 -0.03402 -0.01180 0.00000 -0.00100 87 2S 0.02026 -0.06247 -0.02918 0.00000 -0.00302 88 3PX 0.00012 -0.00063 -0.00030 0.00000 -0.00001 89 3PY 0.00031 -0.00062 -0.00007 0.00000 0.00001 90 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 91 9 H 1S 0.01374 0.00797 0.00251 0.00000 0.00084 92 2S 0.02633 0.02028 0.00039 0.00000 0.00204 93 3PX -0.00023 0.00051 0.00022 0.00000 -0.00001 94 3PY -0.00099 -0.00014 0.00075 0.00000 -0.00006 95 3PZ 0.00000 0.00000 0.00000 -0.00291 0.00000 96 10 H 1S 0.04848 0.02104 0.02514 0.00000 -0.00240 97 2S 0.07027 0.04128 0.03567 0.00000 -0.00333 98 3PX -0.00069 -0.00022 0.00014 0.00000 -0.00008 99 3PY -0.00004 0.00022 -0.00095 0.00000 0.00012 100 3PZ 0.00000 0.00000 0.00000 -0.00168 0.00000 101 11 H 1S -0.06000 -0.01960 0.00028 0.00000 -0.00418 102 2S -0.07059 -0.03934 -0.01571 0.00000 -0.00831 103 3PX -0.00132 -0.00112 -0.00185 0.00000 0.00006 104 3PY 0.00127 -0.00026 -0.00076 0.00000 -0.00006 105 3PZ 0.00000 0.00000 0.00000 0.00331 0.00000 106 12 B 1S 0.01325 -0.00596 -0.01034 0.00000 -0.00022 107 2S 0.00652 0.03276 0.01012 0.00000 0.00072 108 2PX 0.01599 -0.05910 -0.03207 0.00000 -0.00113 109 2PY -0.00790 0.06425 0.01552 0.00000 0.00068 110 2PZ 0.00000 0.00000 0.00000 0.00425 0.00000 111 3S 0.00255 0.03796 0.01854 0.00000 0.00094 112 3PX 0.02390 -0.02152 -0.02244 0.00000 -0.00176 113 3PY -0.00047 0.01004 -0.00255 0.00000 -0.00093 114 3PZ 0.00000 0.00000 0.00000 -0.00219 0.00000 115 4XX -0.00246 0.00317 0.00195 0.00000 0.00012 116 4YY 0.00232 -0.00292 -0.00282 0.00000 -0.00041 117 4ZZ -0.00035 -0.00127 0.00009 0.00000 0.00001 118 4XY -0.00299 -0.00423 -0.00004 0.00000 0.00021 119 4XZ 0.00000 0.00000 0.00000 -0.00650 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00180 0.00000 11 12 13 14 15 11 4YY 0.00100 12 4ZZ 0.00030 0.00094 13 4XY -0.00003 0.00004 0.00168 14 4XZ 0.00000 0.00000 0.00000 0.00036 15 4YZ 0.00000 0.00000 0.00000 0.00036 0.00079 16 2 C 1S -0.00694 0.00210 0.00021 0.00000 0.00000 17 2S 0.01159 -0.00436 -0.00091 0.00000 0.00000 18 2PX 0.00282 -0.00116 -0.01609 0.00000 0.00000 19 2PY 0.00243 -0.00593 0.00372 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00303 -0.01395 21 3S 0.01163 -0.00283 -0.00076 0.00000 0.00000 22 3PX -0.00070 -0.00051 -0.00193 0.00000 0.00000 23 3PY 0.00112 -0.00110 0.00283 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00313 -0.01113 25 4XX -0.00024 0.00033 0.00029 0.00000 0.00000 26 4YY -0.00021 -0.00047 -0.00003 0.00000 0.00000 27 4ZZ -0.00040 0.00031 -0.00022 0.00000 0.00000 28 4XY -0.00012 0.00002 0.00093 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00012 30 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00005 31 3 C 1S -0.00007 -0.00038 -0.00013 0.00000 0.00000 32 2S 0.00047 0.00044 0.00040 0.00000 0.00000 33 2PX 0.00022 0.00032 -0.00017 0.00000 0.00000 34 2PY 0.00151 0.00076 -0.00092 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00080 -0.00521 36 3S 0.00142 0.00089 0.00132 0.00000 0.00000 37 3PX 0.00042 0.00002 0.00008 0.00000 0.00000 38 3PY 0.00160 0.00019 -0.00100 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00146 -0.00459 40 4XX 0.00009 -0.00006 -0.00034 0.00000 0.00000 41 4YY -0.00012 0.00003 0.00011 0.00000 0.00000 42 4ZZ -0.00002 -0.00001 0.00003 0.00000 0.00000 43 4XY 0.00010 0.00001 0.00019 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00005 0.00021 45 4YZ 0.00000 0.00000 0.00000 0.00030 0.00035 46 4 C 1S 0.00122 -0.00018 0.00097 0.00000 0.00000 47 2S -0.00214 0.00041 -0.00214 0.00000 0.00000 48 2PX 0.00411 0.00041 0.00343 0.00000 0.00000 49 2PY -0.00169 -0.00051 -0.00200 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00736 0.00708 51 3S -0.00429 0.00060 -0.00382 0.00000 0.00000 52 3PX 0.00190 0.00020 0.00174 0.00000 0.00000 53 3PY 0.00006 0.00005 -0.00207 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00497 0.00534 55 4XX -0.00032 -0.00023 0.00038 0.00000 0.00000 56 4YY 0.00036 0.00010 -0.00001 0.00000 0.00000 57 4ZZ 0.00010 0.00002 0.00003 0.00000 0.00000 58 4XY 0.00001 -0.00003 0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00034 -0.00029 60 4YZ 0.00000 0.00000 0.00000 0.00029 0.00052 61 5 C 1S 0.00083 0.00205 -0.00539 0.00000 0.00000 62 2S -0.00314 -0.00449 0.01024 0.00000 0.00000 63 2PX 0.00307 0.00521 -0.01224 0.00000 0.00000 64 2PY 0.01173 0.00377 -0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01127 0.01072 66 3S -0.00329 -0.00256 0.01429 0.00000 0.00000 67 3PX 0.00195 0.00113 -0.00553 0.00000 0.00000 68 3PY 0.00190 0.00078 -0.00172 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00879 0.00985 70 4XX -0.00052 -0.00032 -0.00045 0.00000 0.00000 71 4YY 0.00074 0.00017 0.00011 0.00000 0.00000 72 4ZZ 0.00011 0.00030 -0.00045 0.00000 0.00000 73 4XY 0.00001 -0.00038 0.00058 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00008 0.00031 75 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00003 76 6 H 1S -0.00404 -0.00616 -0.01276 0.00000 0.00000 77 2S -0.00333 -0.00317 -0.01804 0.00000 0.00000 78 3PX -0.00026 -0.00042 -0.00018 0.00000 0.00000 79 3PY -0.00004 0.00026 0.00026 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00006 81 7 H 1S 0.00183 0.00063 0.00976 0.00000 0.00000 82 2S -0.00204 0.00147 0.01392 0.00000 0.00000 83 3PX 0.00029 -0.00004 0.00013 0.00000 0.00000 84 3PY 0.00013 -0.00010 0.00029 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 -0.00011 -0.00040 86 8 H 1S -0.00153 0.00024 0.00212 0.00000 0.00000 87 2S -0.00220 0.00028 0.00429 0.00000 0.00000 88 3PX -0.00005 0.00000 0.00010 0.00000 0.00000 89 3PY -0.00004 0.00002 0.00003 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 -0.00008 -0.00020 91 9 H 1S -0.00011 0.00006 -0.00087 0.00000 0.00000 92 2S -0.00045 -0.00013 -0.00276 0.00000 0.00000 93 3PX 0.00003 -0.00001 -0.00007 0.00000 0.00000 94 3PY 0.00005 0.00002 -0.00002 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00016 96 10 H 1S 0.00017 -0.00018 0.00112 0.00000 0.00000 97 2S 0.00004 -0.00071 0.00304 0.00000 0.00000 98 3PX 0.00002 -0.00002 0.00008 0.00000 0.00000 99 3PY -0.00003 -0.00001 -0.00005 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00019 0.00022 101 11 H 1S 0.00736 0.00074 0.00460 0.00000 0.00000 102 2S 0.00991 0.00163 0.00293 0.00000 0.00000 103 3PX 0.00006 0.00007 -0.00019 0.00000 0.00000 104 3PY -0.00014 0.00007 -0.00032 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00031 0.00033 106 12 B 1S -0.00092 -0.00018 0.00269 0.00000 0.00000 107 2S 0.00214 -0.00023 -0.00497 0.00000 0.00000 108 2PX -0.00409 -0.00005 0.00871 0.00000 0.00000 109 2PY 0.00406 -0.00080 -0.00663 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00319 -0.00898 111 3S 0.00204 0.00022 -0.00699 0.00000 0.00000 112 3PX -0.00069 -0.00050 0.00365 0.00000 0.00000 113 3PY 0.00109 0.00001 -0.00213 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00304 -0.00764 115 4XX 0.00032 -0.00001 -0.00020 0.00000 0.00000 116 4YY 0.00008 -0.00009 0.00001 0.00000 0.00000 117 4ZZ -0.00012 0.00004 0.00013 0.00000 0.00000 118 4XY -0.00048 0.00013 0.00055 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00006 0.00023 120 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00035 16 17 18 19 20 16 2 C 1S 2.05493 17 2S -0.06257 0.32008 18 2PX -0.01501 0.03053 0.41498 19 2PY 0.00667 -0.01131 -0.03374 0.40571 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32514 21 3S -0.18211 0.27477 0.07001 -0.02219 0.00000 22 3PX -0.00140 -0.01257 0.07552 -0.00045 0.00000 23 3PY 0.00033 -0.00915 -0.03781 0.11119 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.24528 25 4XX -0.01549 -0.00490 -0.00867 -0.01451 0.00000 26 4YY -0.01557 -0.00482 0.00280 0.01538 0.00000 27 4ZZ -0.01168 -0.01387 0.00419 -0.00327 0.00000 28 4XY 0.00016 0.00021 -0.01043 -0.00040 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00167 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00684 31 3 C 1S -0.00323 0.00966 0.01308 -0.00368 0.00000 32 2S 0.00966 -0.01953 -0.02944 0.01088 0.00000 33 2PX -0.01308 0.02944 0.03276 -0.01142 0.00000 34 2PY -0.00368 0.01088 0.01142 0.00029 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04726 36 3S -0.00573 -0.01642 -0.07400 0.00694 0.00000 37 3PX 0.00591 0.00047 0.00842 0.00639 0.00000 38 3PY -0.01000 0.01127 0.01237 0.02417 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03731 40 4XX -0.00182 0.00438 0.00844 -0.00417 0.00000 41 4YY 0.00119 -0.00209 -0.00413 0.00297 0.00000 42 4ZZ 0.00047 -0.00020 -0.00045 0.00011 0.00000 43 4XY 0.00026 -0.00080 -0.00118 0.00120 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00446 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00579 46 4 C 1S -0.00322 0.00627 0.00645 0.00446 0.00000 47 2S 0.00581 -0.01207 -0.01644 -0.00498 0.00000 48 2PX -0.00655 0.01365 0.00950 0.02307 0.00000 49 2PY -0.00389 0.00711 0.02212 -0.01878 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.11010 51 3S 0.02726 -0.03594 -0.01674 -0.06765 0.00000 52 3PX -0.01265 0.01948 0.00211 0.02943 0.00000 53 3PY -0.00396 -0.00005 -0.01156 0.00976 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09427 55 4XX 0.00012 -0.00030 0.00084 -0.00212 0.00000 56 4YY -0.00007 0.00047 -0.00022 0.00151 0.00000 57 4ZZ -0.00038 0.00044 -0.00032 0.00076 0.00000 58 4XY 0.00013 -0.00040 -0.00017 0.00092 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00080 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00521 61 5 C 1S -0.00379 0.00972 0.00913 0.01155 0.00000 62 2S 0.00952 -0.02106 -0.01782 -0.03345 0.00000 63 2PX -0.01053 0.02534 0.02247 0.02476 0.00000 64 2PY -0.01216 0.02852 0.01419 0.03128 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06384 66 3S 0.00498 -0.02605 -0.11829 0.02483 0.00000 67 3PX -0.01455 0.03120 0.06517 0.01257 0.00000 68 3PY 0.00381 0.00298 0.03615 -0.04772 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08342 70 4XX 0.00104 -0.00191 -0.00027 -0.00291 0.00000 71 4YY -0.00199 0.00447 0.00167 0.00963 0.00000 72 4ZZ 0.00004 0.00026 0.00029 -0.00064 0.00000 73 4XY -0.00091 0.00176 0.00040 0.00684 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00998 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00319 76 6 H 1S 0.01011 -0.02237 0.02748 -0.04914 0.00000 77 2S 0.01047 -0.01871 0.09155 -0.13361 0.00000 78 3PX 0.00050 -0.00102 -0.00046 -0.00055 0.00000 79 3PY 0.00092 -0.00181 0.00070 -0.00529 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00517 81 7 H 1S -0.05676 0.10591 -0.23797 -0.10240 0.00000 82 2S -0.01324 0.02613 -0.31067 -0.10187 0.00000 83 3PX -0.00587 0.00983 -0.00375 -0.00619 0.00000 84 3PY -0.00188 0.00296 -0.00789 0.00651 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00910 86 8 H 1S 0.00962 -0.02346 -0.02081 0.02881 0.00000 87 2S 0.02640 -0.04730 -0.05034 0.09413 0.00000 88 3PX 0.00093 -0.00147 -0.00220 0.00147 0.00000 89 3PY -0.00010 -0.00006 0.00018 -0.00087 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00321 91 9 H 1S -0.00774 0.01523 0.02340 -0.01348 0.00000 92 2S -0.01689 0.03258 0.06252 -0.03031 0.00000 93 3PX -0.00037 0.00094 0.00153 -0.00097 0.00000 94 3PY -0.00034 0.00086 0.00131 -0.00083 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00132 96 10 H 1S -0.00052 0.00065 0.00339 0.00130 0.00000 97 2S 0.00195 -0.00310 0.00534 -0.00312 0.00000 98 3PX 0.00001 -0.00006 -0.00023 0.00002 0.00000 99 3PY 0.00000 0.00013 0.00032 -0.00031 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00368 101 11 H 1S -0.00841 0.01824 0.00439 0.03251 0.00000 102 2S -0.01599 0.03282 0.01307 0.08505 0.00000 103 3PX -0.00023 0.00045 -0.00027 0.00144 0.00000 104 3PY -0.00015 0.00025 0.00005 0.00069 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00250 106 12 B 1S 0.02052 -0.03738 -0.06873 0.04735 0.00000 107 2S -0.03135 0.05595 0.11207 -0.07703 0.00000 108 2PX 0.06416 -0.12900 -0.19276 0.14258 0.00000 109 2PY -0.03662 0.07442 0.12206 -0.06662 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.15252 111 3S -0.00283 0.03452 0.12974 -0.08497 0.00000 112 3PX 0.01106 -0.03169 -0.06779 0.08336 0.00000 113 3PY 0.01050 0.00597 0.03805 0.01112 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12450 115 4XX -0.00484 0.00889 0.00144 -0.00956 0.00000 116 4YY 0.00028 -0.00016 0.00330 0.00970 0.00000 117 4ZZ 0.00180 -0.00364 -0.00362 0.00231 0.00000 118 4XY 0.00694 -0.01335 -0.01450 0.00375 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00720 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00744 21 22 23 24 25 21 3S 0.26294 22 3PX -0.00260 0.01806 23 3PY -0.01022 -0.00607 0.03714 24 3PZ 0.00000 0.00000 0.00000 0.18721 25 4XX -0.00428 -0.00157 -0.00313 0.00000 0.00119 26 4YY -0.00324 0.00151 0.00384 0.00000 -0.00064 27 4ZZ -0.01005 0.00134 -0.00088 0.00000 0.00032 28 4XY -0.00057 -0.00147 0.00076 0.00000 0.00035 29 4XZ 0.00000 0.00000 0.00000 0.00130 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00447 0.00000 31 3 C 1S -0.00573 -0.00591 -0.00999 0.00000 -0.00182 32 2S -0.01642 -0.00047 0.01127 0.00000 0.00438 33 2PX 0.07400 0.00842 -0.01237 0.00000 -0.00844 34 2PY 0.00693 -0.00639 0.02417 0.00000 -0.00417 35 2PZ 0.00000 0.00000 0.00000 0.03731 0.00000 36 3S -0.01815 -0.01227 0.01459 0.00000 0.00575 37 3PX 0.01227 0.00137 0.00195 0.00000 -0.00152 38 3PY 0.01459 -0.00195 0.01252 0.00000 -0.00292 39 3PZ 0.00000 0.00000 0.00000 0.03157 0.00000 40 4XX 0.00575 0.00152 -0.00292 0.00000 -0.00013 41 4YY -0.00313 -0.00072 0.00177 0.00000 -0.00016 42 4ZZ -0.00064 -0.00030 -0.00013 0.00000 -0.00003 43 4XY -0.00086 -0.00006 0.00133 0.00000 0.00015 44 4XZ 0.00000 0.00000 0.00000 -0.00339 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00498 0.00000 46 4 C 1S 0.01206 0.00202 -0.00057 0.00000 -0.00013 47 2S -0.02529 -0.00636 0.00071 0.00000 -0.00022 48 2PX 0.04788 0.00154 0.02826 0.00000 -0.00098 49 2PY 0.00788 0.00385 -0.03451 0.00000 0.00089 50 2PZ 0.00000 0.00000 0.00000 -0.09885 0.00000 51 3S -0.05820 -0.00553 -0.01731 0.00000 0.00332 52 3PX 0.03561 0.00052 0.01608 0.00000 -0.00399 53 3PY -0.00403 -0.00517 -0.00597 0.00000 0.00055 54 3PZ 0.00000 0.00000 0.00000 -0.08127 0.00000 55 4XX -0.00020 0.00103 -0.00176 0.00000 0.00011 56 4YY 0.00142 -0.00042 0.00160 0.00000 0.00009 57 4ZZ 0.00089 -0.00002 0.00019 0.00000 -0.00006 58 4XY -0.00132 0.00008 0.00100 0.00000 0.00034 59 4XZ 0.00000 0.00000 0.00000 0.00146 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00459 0.00000 61 5 C 1S -0.00256 -0.00622 0.00178 0.00000 -0.00048 62 2S -0.01269 0.00589 -0.01150 0.00000 0.00179 63 2PX 0.00562 -0.01420 -0.01462 0.00000 -0.00283 64 2PY 0.06953 -0.01633 0.03546 0.00000 -0.00164 65 2PZ 0.00000 0.00000 0.00000 -0.07579 0.00000 66 3S -0.01865 -0.00932 0.01169 0.00000 -0.00067 67 3PX 0.03397 0.00604 -0.00905 0.00000 -0.00372 68 3PY 0.01298 0.00196 -0.01212 0.00000 0.00208 69 3PZ 0.00000 0.00000 0.00000 -0.08373 0.00000 70 4XX -0.00336 0.00033 -0.00186 0.00000 0.00010 71 4YY 0.00541 -0.00047 0.00414 0.00000 -0.00044 72 4ZZ 0.00006 -0.00027 -0.00018 0.00000 0.00002 73 4XY 0.00249 0.00096 0.00206 0.00000 -0.00023 74 4XZ 0.00000 0.00000 0.00000 -0.00747 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00193 0.00000 76 6 H 1S -0.03673 -0.00165 -0.02285 0.00000 0.00023 77 2S -0.02873 0.00413 -0.05242 0.00000 0.00221 78 3PX -0.00161 0.00011 -0.00028 0.00000 0.00000 79 3PY -0.00087 0.00039 -0.00122 0.00000 0.00026 80 3PZ 0.00000 0.00000 0.00000 0.00345 0.00000 81 7 H 1S 0.06875 -0.05058 -0.01218 0.00000 0.00882 82 2S -0.01104 -0.05676 -0.00626 0.00000 0.01216 83 3PX 0.00836 -0.00130 -0.00152 0.00000 0.00018 84 3PY 0.00149 -0.00161 0.00218 0.00000 -0.00008 85 3PZ 0.00000 0.00000 0.00000 0.00691 0.00000 86 8 H 1S -0.02144 0.01122 0.00825 0.00000 -0.00331 87 2S -0.04499 0.01069 0.03032 0.00000 -0.00681 88 3PX -0.00166 -0.00027 0.00056 0.00000 0.00007 89 3PY -0.00004 0.00062 -0.00039 0.00000 -0.00004 90 3PZ 0.00000 0.00000 0.00000 0.00256 0.00000 91 9 H 1S 0.04376 0.00920 -0.01617 0.00000 -0.00237 92 2S 0.06443 0.01545 -0.02959 0.00000 -0.00493 93 3PX 0.00024 -0.00013 -0.00009 0.00000 -0.00009 94 3PY 0.00180 0.00024 0.00006 0.00000 -0.00016 95 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 96 10 H 1S 0.01044 0.00085 0.00316 0.00000 0.00093 97 2S 0.00651 0.00407 0.00184 0.00000 0.00324 98 3PX -0.00009 0.00010 0.00025 0.00000 0.00001 99 3PY -0.00027 0.00008 -0.00068 0.00000 0.00003 100 3PZ 0.00000 0.00000 0.00000 -0.00318 0.00000 101 11 H 1S 0.04789 -0.00821 0.02757 0.00000 -0.00150 102 2S 0.06211 -0.01032 0.04719 0.00000 -0.00399 103 3PX -0.00005 -0.00035 0.00000 0.00000 -0.00006 104 3PY -0.00094 0.00011 -0.00029 0.00000 -0.00003 105 3PZ 0.00000 0.00000 0.00000 -0.00263 0.00000 106 12 B 1S -0.04753 -0.02906 0.01462 0.00000 -0.00122 107 2S 0.05074 0.02439 -0.03106 0.00000 0.00203 108 2PX -0.14612 -0.02387 0.05129 0.00000 0.00577 109 2PY 0.06706 0.00591 -0.02485 0.00000 0.00451 110 2PZ 0.00000 0.00000 0.00000 0.11991 0.00000 111 3S 0.03388 0.02347 -0.03234 0.00000 0.00264 112 3PX -0.03892 -0.00821 0.02463 0.00000 0.00081 113 3PY 0.00403 0.00211 0.00291 0.00000 -0.00024 114 3PZ 0.00000 0.00000 0.00000 0.09900 0.00000 115 4XX 0.00842 -0.00048 -0.00297 0.00000 0.00051 116 4YY -0.00043 0.00144 0.00298 0.00000 -0.00057 117 4ZZ -0.00302 -0.00074 0.00104 0.00000 -0.00005 118 4XY -0.01416 -0.00178 0.00252 0.00000 0.00071 119 4XZ 0.00000 0.00000 0.00000 -0.00539 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00554 0.00000 26 27 28 29 30 26 4YY 0.00116 27 4ZZ 0.00020 0.00083 28 4XY -0.00021 -0.00016 0.00070 29 4XZ 0.00000 0.00000 0.00000 0.00006 30 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00049 31 3 C 1S 0.00119 0.00047 -0.00026 0.00000 0.00000 32 2S -0.00209 -0.00020 0.00080 0.00000 0.00000 33 2PX 0.00413 0.00045 -0.00118 0.00000 0.00000 34 2PY 0.00297 0.00011 -0.00120 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00446 -0.00579 36 3S -0.00313 -0.00064 0.00086 0.00000 0.00000 37 3PX 0.00072 0.00030 -0.00006 0.00000 0.00000 38 3PY 0.00177 -0.00013 -0.00133 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00339 -0.00498 40 4XX -0.00016 -0.00003 -0.00015 0.00000 0.00000 41 4YY 0.00027 0.00000 -0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 43 4XY 0.00002 -0.00002 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00007 -0.00009 46 4 C 1S -0.00011 -0.00014 0.00034 0.00000 0.00000 47 2S 0.00047 0.00028 -0.00091 0.00000 0.00000 48 2PX 0.00151 -0.00016 0.00147 0.00000 0.00000 49 2PY -0.00217 0.00029 -0.00077 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00228 -0.00201 51 3S -0.00162 0.00142 -0.00093 0.00000 0.00000 52 3PX 0.00292 -0.00060 -0.00015 0.00000 0.00000 53 3PY -0.00087 -0.00005 -0.00129 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00168 -0.00228 55 4XX 0.00000 -0.00001 0.00031 0.00000 0.00000 56 4YY -0.00012 -0.00002 -0.00010 0.00000 0.00000 57 4ZZ 0.00003 -0.00001 -0.00001 0.00000 0.00000 58 4XY -0.00011 -0.00003 0.00019 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00005 -0.00030 60 4YZ 0.00000 0.00000 0.00000 -0.00021 0.00035 61 5 C 1S -0.00016 0.00018 -0.00190 0.00000 0.00000 62 2S 0.00029 0.00010 0.00404 0.00000 0.00000 63 2PX -0.00280 0.00019 -0.00792 0.00000 0.00000 64 2PY -0.00198 0.00024 -0.00507 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00128 0.00808 66 3S 0.00279 -0.00096 0.00613 0.00000 0.00000 67 3PX 0.00027 -0.00008 -0.00377 0.00000 0.00000 68 3PY -0.00281 0.00086 -0.00155 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00155 0.00593 70 4XX 0.00015 0.00004 -0.00007 0.00000 0.00000 71 4YY 0.00015 -0.00018 -0.00017 0.00000 0.00000 72 4ZZ -0.00012 0.00004 -0.00015 0.00000 0.00000 73 4XY 0.00037 -0.00017 0.00033 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00010 -0.00045 75 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00016 76 6 H 1S 0.00250 0.00123 -0.00733 0.00000 0.00000 77 2S -0.00171 0.00293 -0.00977 0.00000 0.00000 78 3PX 0.00023 -0.00001 -0.00009 0.00000 0.00000 79 3PY -0.00027 0.00014 0.00019 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00033 81 7 H 1S -0.00819 -0.00677 0.00776 0.00000 0.00000 82 2S -0.00812 -0.00458 0.01056 0.00000 0.00000 83 3PX -0.00036 -0.00041 0.00014 0.00000 0.00000 84 3PY 0.00011 -0.00028 0.00016 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00005 0.00018 86 8 H 1S 0.00568 -0.00027 -0.00304 0.00000 0.00000 87 2S 0.00996 -0.00023 -0.00340 0.00000 0.00000 88 3PX 0.00001 0.00001 0.00006 0.00000 0.00000 89 3PY 0.00012 -0.00003 -0.00014 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00005 -0.00003 91 9 H 1S 0.00038 0.00015 -0.00050 0.00000 0.00000 92 2S 0.00120 0.00028 -0.00174 0.00000 0.00000 93 3PX 0.00002 0.00000 -0.00004 0.00000 0.00000 94 3PY 0.00008 0.00001 -0.00003 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00013 -0.00018 96 10 H 1S -0.00019 0.00007 0.00116 0.00000 0.00000 97 2S -0.00147 0.00000 0.00303 0.00000 0.00000 98 3PX 0.00001 -0.00001 0.00004 0.00000 0.00000 99 3PY -0.00006 0.00000 -0.00003 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00005 -0.00007 101 11 H 1S -0.00045 -0.00028 -0.00168 0.00000 0.00000 102 2S 0.00100 -0.00090 -0.00309 0.00000 0.00000 103 3PX -0.00003 -0.00002 -0.00012 0.00000 0.00000 104 3PY 0.00004 -0.00002 -0.00002 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00021 106 12 B 1S 0.00088 0.00154 0.00252 0.00000 0.00000 107 2S -0.00240 -0.00132 -0.00449 0.00000 0.00000 108 2PX 0.00166 0.00117 0.00528 0.00000 0.00000 109 2PY -0.00803 -0.00084 0.00032 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00255 -0.00083 111 3S -0.00351 0.00009 -0.00483 0.00000 0.00000 112 3PX 0.00144 -0.00039 0.00205 0.00000 0.00000 113 3PY -0.00089 0.00024 -0.00034 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00209 -0.00102 115 4XX -0.00073 -0.00028 0.00012 0.00000 0.00000 116 4YY 0.00064 -0.00009 -0.00029 0.00000 0.00000 117 4ZZ 0.00010 0.00013 0.00013 0.00000 0.00000 118 4XY -0.00005 0.00029 0.00037 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00007 -0.00033 120 4YZ 0.00000 0.00000 0.00000 0.00012 0.00005 31 32 33 34 35 31 3 C 1S 2.05493 32 2S -0.06257 0.32008 33 2PX 0.01501 -0.03053 0.41498 34 2PY 0.00667 -0.01131 0.03374 0.40571 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32514 36 3S -0.18211 0.27477 -0.07001 -0.02219 0.00000 37 3PX 0.00140 0.01257 0.07552 0.00045 0.00000 38 3PY 0.00033 -0.00915 0.03781 0.11119 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.24528 40 4XX -0.01549 -0.00490 0.00867 -0.01451 0.00000 41 4YY -0.01557 -0.00482 -0.00280 0.01538 0.00000 42 4ZZ -0.01168 -0.01387 -0.00419 -0.00327 0.00000 43 4XY -0.00016 -0.00021 -0.01043 0.00040 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00167 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00684 46 4 C 1S 0.01710 -0.03205 0.00242 -0.08278 0.00000 47 2S -0.03219 0.05423 0.00303 0.17357 0.00000 48 2PX -0.00265 0.00725 0.01563 0.01589 0.00000 49 2PY 0.07696 -0.15285 0.00876 -0.31103 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.20979 51 3S -0.00041 0.02742 -0.06733 0.14921 0.00000 52 3PX 0.00671 -0.02093 0.09958 0.08342 0.00000 53 3PY 0.00528 -0.02371 -0.01367 -0.10340 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.15661 55 4XX 0.00325 -0.00721 0.00085 -0.01335 0.00000 56 4YY -0.00694 0.01159 -0.00282 0.00243 0.00000 57 4ZZ 0.00210 -0.00436 0.00116 -0.00593 0.00000 58 4XY -0.00021 0.00091 -0.01609 -0.00372 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00303 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01395 61 5 C 1S -0.00379 0.00972 -0.00913 0.01155 0.00000 62 2S 0.00952 -0.02106 0.01782 -0.03345 0.00000 63 2PX 0.01053 -0.02534 0.02247 -0.02476 0.00000 64 2PY -0.01216 0.02852 -0.01419 0.03128 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06384 66 3S 0.00498 -0.02605 0.11829 0.02483 0.00000 67 3PX 0.01455 -0.03120 0.06517 -0.01257 0.00000 68 3PY 0.00381 0.00298 -0.03615 -0.04772 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08342 70 4XX 0.00104 -0.00191 0.00027 -0.00291 0.00000 71 4YY -0.00199 0.00447 -0.00167 0.00963 0.00000 72 4ZZ 0.00004 0.00026 -0.00029 -0.00064 0.00000 73 4XY 0.00091 -0.00176 0.00040 -0.00684 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00998 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00319 76 6 H 1S -0.00052 0.00065 -0.00339 0.00130 0.00000 77 2S 0.00195 -0.00310 -0.00534 -0.00312 0.00000 78 3PX -0.00001 0.00006 -0.00023 -0.00002 0.00000 79 3PY 0.00000 0.00013 -0.00032 -0.00031 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00368 81 7 H 1S -0.00774 0.01523 -0.02340 -0.01348 0.00000 82 2S -0.01689 0.03258 -0.06252 -0.03031 0.00000 83 3PX 0.00037 -0.00094 0.00153 0.00097 0.00000 84 3PY -0.00034 0.00086 -0.00131 -0.00083 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00132 86 8 H 1S 0.00962 -0.02346 0.02081 0.02881 0.00000 87 2S 0.02640 -0.04730 0.05035 0.09413 0.00000 88 3PX -0.00093 0.00147 -0.00220 -0.00147 0.00000 89 3PY -0.00010 -0.00006 -0.00018 -0.00087 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00321 91 9 H 1S -0.05676 0.10591 0.23797 -0.10240 0.00000 92 2S -0.01324 0.02613 0.31067 -0.10188 0.00000 93 3PX 0.00587 -0.00983 -0.00375 0.00619 0.00000 94 3PY -0.00188 0.00296 0.00789 0.00651 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00910 96 10 H 1S 0.01011 -0.02237 -0.02748 -0.04914 0.00000 97 2S 0.01047 -0.01871 -0.09155 -0.13361 0.00000 98 3PX -0.00050 0.00102 -0.00046 0.00055 0.00000 99 3PY 0.00092 -0.00181 -0.00070 -0.00529 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00517 101 11 H 1S -0.00841 0.01824 -0.00439 0.03251 0.00000 102 2S -0.01599 0.03282 -0.01307 0.08505 0.00000 103 3PX 0.00023 -0.00045 -0.00027 -0.00144 0.00000 104 3PY -0.00015 0.00025 -0.00005 0.00069 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00250 106 12 B 1S 0.02052 -0.03738 0.06873 0.04735 0.00000 107 2S -0.03135 0.05595 -0.11207 -0.07702 0.00000 108 2PX -0.06416 0.12900 -0.19277 -0.14258 0.00000 109 2PY -0.03662 0.07442 -0.12206 -0.06661 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.15252 111 3S -0.00283 0.03452 -0.12974 -0.08497 0.00000 112 3PX -0.01106 0.03169 -0.06780 -0.08336 0.00000 113 3PY 0.01050 0.00597 -0.03805 0.01112 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12450 115 4XX -0.00484 0.00889 -0.00144 -0.00956 0.00000 116 4YY 0.00028 -0.00016 -0.00330 0.00970 0.00000 117 4ZZ 0.00180 -0.00364 0.00362 0.00231 0.00000 118 4XY -0.00694 0.01335 -0.01450 -0.00375 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00720 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00744 36 37 38 39 40 36 3S 0.26294 37 3PX 0.00260 0.01806 38 3PY -0.01022 0.00607 0.03714 39 3PZ 0.00000 0.00000 0.00000 0.18721 40 4XX -0.00428 0.00157 -0.00313 0.00000 0.00119 41 4YY -0.00324 -0.00151 0.00384 0.00000 -0.00064 42 4ZZ -0.01005 -0.00134 -0.00088 0.00000 0.00032 43 4XY 0.00057 -0.00147 -0.00076 0.00000 -0.00035 44 4XZ 0.00000 0.00000 0.00000 -0.00130 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00447 0.00000 46 4 C 1S -0.00912 0.00460 -0.01327 0.00000 0.00356 47 2S 0.02828 -0.00995 0.04001 0.00000 -0.00827 48 2PX -0.01107 0.02626 0.00065 0.00000 -0.00190 49 2PY -0.13453 -0.00728 -0.08200 0.00000 0.01390 50 2PZ 0.00000 0.00000 0.00000 0.14057 0.00000 51 3S 0.01211 -0.02393 0.02355 0.00000 -0.00821 52 3PX -0.03225 0.02062 0.03013 0.00000 -0.00152 53 3PY -0.01152 -0.00462 -0.02427 0.00000 0.00375 54 3PZ 0.00000 0.00000 0.00000 0.10650 0.00000 55 4XX -0.00744 -0.00019 -0.00442 0.00000 0.00062 56 4YY 0.01163 0.00070 0.00112 0.00000 -0.00024 57 4ZZ -0.00283 0.00051 -0.00110 0.00000 0.00033 58 4XY 0.00076 -0.00193 -0.00283 0.00000 -0.00029 59 4XZ 0.00000 0.00000 0.00000 0.00313 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01113 0.00000 61 5 C 1S -0.00256 0.00622 0.00178 0.00000 -0.00048 62 2S -0.01269 -0.00589 -0.01150 0.00000 0.00179 63 2PX -0.00562 -0.01420 0.01462 0.00000 0.00283 64 2PY 0.06953 0.01634 0.03546 0.00000 -0.00164 65 2PZ 0.00000 0.00000 0.00000 -0.07579 0.00000 66 3S -0.01865 0.00932 0.01169 0.00000 -0.00067 67 3PX -0.03397 0.00604 0.00905 0.00000 0.00372 68 3PY 0.01298 -0.00196 -0.01212 0.00000 0.00208 69 3PZ 0.00000 0.00000 0.00000 -0.08373 0.00000 70 4XX -0.00336 -0.00033 -0.00186 0.00000 0.00010 71 4YY 0.00541 0.00047 0.00414 0.00000 -0.00044 72 4ZZ 0.00006 0.00027 -0.00018 0.00000 0.00002 73 4XY -0.00249 0.00096 -0.00206 0.00000 0.00023 74 4XZ 0.00000 0.00000 0.00000 0.00747 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00193 0.00000 76 6 H 1S 0.01044 -0.00085 0.00316 0.00000 0.00093 77 2S 0.00651 -0.00407 0.00184 0.00000 0.00324 78 3PX 0.00009 0.00010 -0.00025 0.00000 -0.00001 79 3PY -0.00027 -0.00008 -0.00068 0.00000 0.00003 80 3PZ 0.00000 0.00000 0.00000 -0.00318 0.00000 81 7 H 1S 0.04376 -0.00920 -0.01617 0.00000 -0.00237 82 2S 0.06443 -0.01545 -0.02959 0.00000 -0.00493 83 3PX -0.00024 -0.00013 0.00009 0.00000 0.00009 84 3PY 0.00180 -0.00024 0.00006 0.00000 -0.00016 85 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 86 8 H 1S -0.02144 -0.01122 0.00825 0.00000 -0.00331 87 2S -0.04499 -0.01069 0.03032 0.00000 -0.00681 88 3PX 0.00166 -0.00027 -0.00056 0.00000 -0.00007 89 3PY -0.00004 -0.00062 -0.00039 0.00000 -0.00004 90 3PZ 0.00000 0.00000 0.00000 0.00256 0.00000 91 9 H 1S 0.06875 0.05058 -0.01218 0.00000 0.00882 92 2S -0.01104 0.05676 -0.00626 0.00000 0.01216 93 3PX -0.00836 -0.00130 0.00152 0.00000 -0.00018 94 3PY 0.00149 0.00161 0.00218 0.00000 -0.00008 95 3PZ 0.00000 0.00000 0.00000 0.00691 0.00000 96 10 H 1S -0.03673 0.00165 -0.02285 0.00000 0.00023 97 2S -0.02873 -0.00413 -0.05242 0.00000 0.00221 98 3PX 0.00161 0.00011 0.00028 0.00000 0.00000 99 3PY -0.00087 -0.00039 -0.00122 0.00000 0.00026 100 3PZ 0.00000 0.00000 0.00000 0.00345 0.00000 101 11 H 1S 0.04789 0.00821 0.02757 0.00000 -0.00150 102 2S 0.06211 0.01032 0.04719 0.00000 -0.00399 103 3PX 0.00005 -0.00035 0.00000 0.00000 0.00006 104 3PY -0.00094 -0.00011 -0.00029 0.00000 -0.00003 105 3PZ 0.00000 0.00000 0.00000 -0.00263 0.00000 106 12 B 1S -0.04753 0.02906 0.01462 0.00000 -0.00122 107 2S 0.05074 -0.02439 -0.03106 0.00000 0.00203 108 2PX 0.14612 -0.02387 -0.05129 0.00000 -0.00577 109 2PY 0.06706 -0.00591 -0.02485 0.00000 0.00451 110 2PZ 0.00000 0.00000 0.00000 0.11991 0.00000 111 3S 0.03388 -0.02347 -0.03234 0.00000 0.00264 112 3PX 0.03892 -0.00822 -0.02463 0.00000 -0.00081 113 3PY 0.00403 -0.00211 0.00291 0.00000 -0.00024 114 3PZ 0.00000 0.00000 0.00000 0.09900 0.00000 115 4XX 0.00842 0.00048 -0.00297 0.00000 0.00051 116 4YY -0.00043 -0.00144 0.00298 0.00000 -0.00057 117 4ZZ -0.00302 0.00074 0.00104 0.00000 -0.00005 118 4XY 0.01416 -0.00178 -0.00252 0.00000 -0.00071 119 4XZ 0.00000 0.00000 0.00000 0.00539 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00554 0.00000 41 42 43 44 45 41 4YY 0.00115 42 4ZZ 0.00020 0.00083 43 4XY 0.00021 0.00016 0.00070 44 4XZ 0.00000 0.00000 0.00000 0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00006 0.00049 46 4 C 1S -0.00685 0.00266 -0.00007 0.00000 0.00000 47 2S 0.01265 -0.00544 -0.00027 0.00000 0.00000 48 2PX 0.00053 0.00030 0.01173 0.00000 0.00000 49 2PY -0.00679 0.00801 -0.00086 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00093 0.01253 51 3S 0.01092 -0.00299 0.00107 0.00000 0.00000 52 3PX 0.00316 -0.00087 0.00113 0.00000 0.00000 53 3PY -0.00212 0.00185 -0.00067 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00084 0.00912 55 4XX -0.00038 0.00037 -0.00002 0.00000 0.00000 56 4YY -0.00021 -0.00040 0.00012 0.00000 0.00000 57 4ZZ -0.00047 0.00031 -0.00002 0.00000 0.00000 58 4XY 0.00003 0.00022 0.00093 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00020 60 4YZ 0.00000 0.00000 0.00000 0.00012 -0.00005 61 5 C 1S -0.00016 0.00018 0.00190 0.00000 0.00000 62 2S 0.00029 0.00010 -0.00404 0.00000 0.00000 63 2PX 0.00280 -0.00019 -0.00792 0.00000 0.00000 64 2PY -0.00198 0.00024 0.00507 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00128 0.00808 66 3S 0.00279 -0.00096 -0.00613 0.00000 0.00000 67 3PX -0.00027 0.00008 -0.00377 0.00000 0.00000 68 3PY -0.00281 0.00086 0.00155 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00155 0.00593 70 4XX 0.00015 0.00004 0.00007 0.00000 0.00000 71 4YY 0.00015 -0.00018 0.00017 0.00000 0.00000 72 4ZZ -0.00012 0.00004 0.00015 0.00000 0.00000 73 4XY -0.00037 0.00017 0.00033 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00010 0.00045 75 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00016 76 6 H 1S -0.00019 0.00007 -0.00116 0.00000 0.00000 77 2S -0.00147 0.00000 -0.00303 0.00000 0.00000 78 3PX -0.00001 0.00001 0.00004 0.00000 0.00000 79 3PY -0.00006 0.00000 0.00003 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00007 81 7 H 1S 0.00038 0.00015 0.00050 0.00000 0.00000 82 2S 0.00120 0.00028 0.00174 0.00000 0.00000 83 3PX -0.00002 0.00000 -0.00004 0.00000 0.00000 84 3PY 0.00008 0.00001 0.00003 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 -0.00013 -0.00018 86 8 H 1S 0.00568 -0.00027 0.00304 0.00000 0.00000 87 2S 0.00996 -0.00023 0.00340 0.00000 0.00000 88 3PX -0.00001 -0.00001 0.00006 0.00000 0.00000 89 3PY 0.00012 -0.00003 0.00014 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 91 9 H 1S -0.00819 -0.00677 -0.00776 0.00000 0.00000 92 2S -0.00811 -0.00458 -0.01056 0.00000 0.00000 93 3PX 0.00036 0.00041 0.00014 0.00000 0.00000 94 3PY 0.00011 -0.00028 -0.00016 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00018 96 10 H 1S 0.00250 0.00123 0.00733 0.00000 0.00000 97 2S -0.00171 0.00293 0.00977 0.00000 0.00000 98 3PX -0.00023 0.00001 -0.00009 0.00000 0.00000 99 3PY -0.00027 0.00014 -0.00019 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00004 0.00033 101 11 H 1S -0.00045 -0.00028 0.00168 0.00000 0.00000 102 2S 0.00100 -0.00090 0.00309 0.00000 0.00000 103 3PX 0.00003 0.00002 -0.00012 0.00000 0.00000 104 3PY 0.00004 -0.00002 0.00002 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00005 0.00021 106 12 B 1S 0.00088 0.00154 -0.00252 0.00000 0.00000 107 2S -0.00240 -0.00132 0.00449 0.00000 0.00000 108 2PX -0.00166 -0.00117 0.00528 0.00000 0.00000 109 2PY -0.00803 -0.00084 -0.00032 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00255 -0.00083 111 3S -0.00351 0.00009 0.00483 0.00000 0.00000 112 3PX -0.00144 0.00039 0.00205 0.00000 0.00000 113 3PY -0.00089 0.00024 0.00034 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00209 -0.00102 115 4XX -0.00073 -0.00028 -0.00012 0.00000 0.00000 116 4YY 0.00064 -0.00009 0.00029 0.00000 0.00000 117 4ZZ 0.00010 0.00013 -0.00013 0.00000 0.00000 118 4XY 0.00005 -0.00029 0.00037 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00007 0.00033 120 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00005 46 47 48 49 50 46 4 C 1S 2.05303 47 2S -0.06533 0.33181 48 2PX 0.00451 -0.01270 0.39629 49 2PY 0.00627 -0.01572 -0.01211 0.42008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33026 51 3S -0.15880 0.25361 -0.03027 -0.02436 0.00000 52 3PX -0.00849 0.02873 0.10294 -0.04989 0.00000 53 3PY -0.00004 0.00493 -0.02660 0.12959 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.23913 55 4XX -0.01565 -0.00565 0.00020 0.01505 0.00000 56 4YY -0.01613 -0.00456 0.00276 -0.01136 0.00000 57 4ZZ -0.01110 -0.01613 -0.00011 -0.00044 0.00000 58 4XY 0.00039 -0.00116 0.01784 0.00205 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00479 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00298 61 5 C 1S 0.01742 -0.03455 0.07013 -0.03798 0.00000 62 2S -0.03341 0.05881 -0.14190 0.08241 0.00000 63 2PX -0.06817 0.14277 -0.23136 0.14017 0.00000 64 2PY 0.03965 -0.07851 0.13788 -0.06373 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.19695 66 3S -0.01271 0.04819 -0.14418 0.00908 0.00000 67 3PX -0.01277 0.03402 -0.06298 0.06340 0.00000 68 3PY 0.00895 -0.02951 0.02684 0.04061 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.13753 70 4XX -0.00445 0.00694 0.00352 0.00793 0.00000 71 4YY 0.00076 -0.00250 0.00326 -0.01344 0.00000 72 4ZZ 0.00214 -0.00461 0.00573 -0.00231 0.00000 73 4XY 0.00504 -0.01007 0.01090 0.00176 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.01149 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00472 76 6 H 1S -0.00812 0.01843 -0.03041 0.01607 0.00000 77 2S -0.01371 0.03006 -0.07805 0.03786 0.00000 78 3PX 0.00032 -0.00061 0.00109 -0.00055 0.00000 79 3PY 0.00027 -0.00062 0.00057 -0.00024 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00153 81 7 H 1S -0.00128 0.00225 -0.00322 -0.00396 0.00000 82 2S -0.00233 0.00267 -0.00292 -0.00832 0.00000 83 3PX -0.00004 0.00013 -0.00014 -0.00015 0.00000 84 3PY 0.00001 0.00011 -0.00029 -0.00005 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00350 86 8 H 1S -0.00636 0.01687 0.00174 -0.02400 0.00000 87 2S -0.01231 0.03572 -0.00139 -0.07397 0.00000 88 3PX 0.00009 -0.00027 0.00024 0.00016 0.00000 89 3PY 0.00004 0.00002 0.00003 0.00028 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 91 9 H 1S 0.01222 -0.02556 -0.01975 0.04015 0.00000 92 2S 0.01685 -0.03109 -0.05616 0.08981 0.00000 93 3PX -0.00036 0.00069 -0.00005 0.00001 0.00000 94 3PY -0.00128 0.00275 0.00155 -0.00651 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00545 96 10 H 1S -0.05770 0.10818 0.22002 0.14015 0.00000 97 2S -0.01465 0.02600 0.25810 0.17298 0.00000 98 3PX 0.00497 -0.00866 -0.00343 -0.00691 0.00000 99 3PY 0.00314 -0.00553 -0.00665 0.00305 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00867 101 11 H 1S 0.01240 -0.02663 0.02862 -0.04017 0.00000 102 2S 0.01756 -0.03312 0.06689 -0.10629 0.00000 103 3PX -0.00098 0.00206 -0.00413 0.00317 0.00000 104 3PY 0.00005 -0.00020 0.00160 -0.00171 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00506 106 12 B 1S -0.00430 0.01003 -0.00254 -0.01520 0.00000 107 2S 0.00629 -0.01998 0.00893 0.02967 0.00000 108 2PX 0.01021 -0.02718 0.01291 0.02727 0.00000 109 2PY 0.00888 -0.02775 0.00346 0.02724 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00812 111 3S 0.01350 -0.03100 0.03261 0.05208 0.00000 112 3PX 0.01080 -0.02211 0.01121 0.04562 0.00000 113 3PY 0.00424 -0.00568 0.00740 -0.01357 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00208 115 4XX 0.00126 -0.00281 0.00097 0.00399 0.00000 116 4YY -0.00146 0.00366 0.00010 -0.00903 0.00000 117 4ZZ -0.00028 0.00037 0.00058 0.00034 0.00000 118 4XY -0.00075 0.00115 -0.00006 -0.00564 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00829 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 51 52 53 54 55 51 3S 0.23510 52 3PX -0.00110 0.06727 53 3PY -0.00114 -0.02587 0.05117 54 3PZ 0.00000 0.00000 0.00000 0.17467 55 4XX -0.00341 -0.00206 0.00288 0.00000 0.00114 56 4YY -0.00363 0.00002 -0.00217 0.00000 -0.00043 57 4ZZ -0.01142 -0.00071 -0.00049 0.00000 0.00029 58 4XY 0.00177 -0.00008 -0.00022 0.00000 0.00018 59 4XZ 0.00000 0.00000 0.00000 -0.00295 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00255 0.00000 61 5 C 1S 0.00012 0.00747 -0.00951 0.00000 -0.00411 62 2S 0.02772 -0.03301 0.01793 0.00000 0.00715 63 2PX 0.09996 -0.04915 0.08728 0.00000 -0.00486 64 2PY -0.10217 0.04229 0.00307 0.00000 -0.00876 65 2PZ 0.00000 0.00000 0.00000 0.12855 0.00000 66 3S 0.00033 0.00787 -0.00558 0.00000 0.00426 67 3PX 0.01039 -0.00067 0.02740 0.00000 -0.00054 68 3PY -0.01983 -0.01402 0.01639 0.00000 0.00056 69 3PZ 0.00000 0.00000 0.00000 0.09003 0.00000 70 4XX 0.00766 -0.00018 0.00209 0.00000 0.00036 71 4YY -0.00489 0.00304 -0.00309 0.00000 -0.00076 72 4ZZ -0.00252 0.00100 -0.00052 0.00000 -0.00023 73 4XY -0.00945 0.00196 -0.00134 0.00000 0.00052 74 4XZ 0.00000 0.00000 0.00000 0.00901 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00305 0.00000 76 6 H 1S 0.04848 -0.02104 0.02514 0.00000 -0.00240 77 2S 0.07027 -0.04128 0.03567 0.00000 -0.00333 78 3PX 0.00069 -0.00022 -0.00014 0.00000 0.00008 79 3PY -0.00004 -0.00022 -0.00095 0.00000 0.00012 80 3PZ 0.00000 0.00000 0.00000 -0.00168 0.00000 81 7 H 1S 0.01374 -0.00797 0.00251 0.00000 0.00084 82 2S 0.02633 -0.02028 0.00039 0.00000 0.00204 83 3PX 0.00023 0.00051 -0.00022 0.00000 0.00001 84 3PY -0.00099 0.00014 0.00075 0.00000 -0.00006 85 3PZ 0.00000 0.00000 0.00000 -0.00291 0.00000 86 8 H 1S 0.01326 0.03402 -0.01181 0.00000 -0.00100 87 2S 0.02026 0.06247 -0.02918 0.00000 -0.00302 88 3PX -0.00012 -0.00063 0.00030 0.00000 0.00001 89 3PY 0.00031 0.00062 -0.00007 0.00000 0.00001 90 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 91 9 H 1S -0.07160 0.02132 0.01451 0.00000 0.00167 92 2S -0.08007 0.03066 0.02260 0.00000 0.00384 93 3PX 0.00221 0.00061 -0.00070 0.00000 0.00001 94 3PY 0.00095 0.00302 -0.00233 0.00000 -0.00025 95 3PZ 0.00000 0.00000 0.00000 0.00411 0.00000 96 10 H 1S 0.07693 0.04010 0.03221 0.00000 0.00462 97 2S 0.02070 0.01780 0.03704 0.00000 0.00794 98 3PX -0.00627 -0.00097 -0.00224 0.00000 -0.00012 99 3PY -0.00404 -0.00267 0.00125 0.00000 0.00015 100 3PZ 0.00000 0.00000 0.00000 0.00631 0.00000 101 11 H 1S -0.06000 0.01960 0.00028 0.00000 -0.00418 102 2S -0.07059 0.03934 -0.01571 0.00000 -0.00831 103 3PX 0.00132 -0.00112 0.00185 0.00000 -0.00006 104 3PY 0.00127 0.00026 -0.00076 0.00000 -0.00006 105 3PZ 0.00000 0.00000 0.00000 0.00331 0.00000 106 12 B 1S 0.01325 0.00596 -0.01034 0.00000 -0.00022 107 2S 0.00652 -0.03276 0.01012 0.00000 0.00072 108 2PX -0.01599 -0.05910 0.03207 0.00000 0.00113 109 2PY -0.00790 -0.06425 0.01552 0.00000 0.00069 110 2PZ 0.00000 0.00000 0.00000 0.00425 0.00000 111 3S 0.00255 -0.03796 0.01854 0.00000 0.00094 112 3PX -0.02390 -0.02152 0.02244 0.00000 0.00177 113 3PY -0.00047 -0.01004 -0.00255 0.00000 -0.00093 114 3PZ 0.00000 0.00000 0.00000 -0.00219 0.00000 115 4XX -0.00246 -0.00317 0.00195 0.00000 0.00012 116 4YY 0.00232 0.00292 -0.00282 0.00000 -0.00041 117 4ZZ -0.00035 0.00127 0.00009 0.00000 0.00001 118 4XY 0.00299 -0.00423 0.00004 0.00000 -0.00021 119 4XZ 0.00000 0.00000 0.00000 0.00650 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00180 0.00000 56 57 58 59 60 56 4YY 0.00100 57 4ZZ 0.00030 0.00094 58 4XY 0.00003 -0.00004 0.00168 59 4XZ 0.00000 0.00000 0.00000 0.00036 60 4YZ 0.00000 0.00000 0.00000 -0.00036 0.00079 61 5 C 1S 0.00083 0.00205 0.00539 0.00000 0.00000 62 2S -0.00314 -0.00449 -0.01024 0.00000 0.00000 63 2PX -0.00307 -0.00521 -0.01224 0.00000 0.00000 64 2PY 0.01173 0.00377 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.01127 0.01072 66 3S -0.00329 -0.00256 -0.01429 0.00000 0.00000 67 3PX -0.00195 -0.00113 -0.00553 0.00000 0.00000 68 3PY 0.00190 0.00078 0.00172 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00879 0.00985 70 4XX -0.00052 -0.00032 0.00045 0.00000 0.00000 71 4YY 0.00074 0.00017 -0.00011 0.00000 0.00000 72 4ZZ 0.00011 0.00030 0.00045 0.00000 0.00000 73 4XY -0.00001 0.00038 0.00058 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00031 75 4YZ 0.00000 0.00000 0.00000 0.00016 0.00003 76 6 H 1S 0.00017 -0.00018 -0.00112 0.00000 0.00000 77 2S 0.00004 -0.00071 -0.00304 0.00000 0.00000 78 3PX -0.00002 0.00002 0.00008 0.00000 0.00000 79 3PY -0.00003 -0.00001 0.00005 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00022 81 7 H 1S -0.00011 0.00006 0.00087 0.00000 0.00000 82 2S -0.00045 -0.00013 0.00276 0.00000 0.00000 83 3PX -0.00003 0.00001 -0.00007 0.00000 0.00000 84 3PY 0.00005 0.00002 0.00002 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00016 86 8 H 1S -0.00153 0.00024 -0.00212 0.00000 0.00000 87 2S -0.00220 0.00028 -0.00429 0.00000 0.00000 88 3PX 0.00005 0.00000 0.00010 0.00000 0.00000 89 3PY -0.00004 0.00002 -0.00003 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00008 -0.00020 91 9 H 1S 0.00183 0.00063 -0.00976 0.00000 0.00000 92 2S -0.00204 0.00147 -0.01392 0.00000 0.00000 93 3PX -0.00029 0.00004 0.00013 0.00000 0.00000 94 3PY 0.00013 -0.00010 -0.00029 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00040 96 10 H 1S -0.00404 -0.00616 0.01276 0.00000 0.00000 97 2S -0.00333 -0.00317 0.01804 0.00000 0.00000 98 3PX 0.00026 0.00042 -0.00018 0.00000 0.00000 99 3PY -0.00004 0.00026 -0.00026 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00012 -0.00006 101 11 H 1S 0.00736 0.00074 -0.00460 0.00000 0.00000 102 2S 0.00991 0.00163 -0.00293 0.00000 0.00000 103 3PX -0.00006 -0.00007 -0.00019 0.00000 0.00000 104 3PY -0.00014 0.00007 0.00032 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00031 0.00033 106 12 B 1S -0.00092 -0.00018 -0.00269 0.00000 0.00000 107 2S 0.00214 -0.00023 0.00497 0.00000 0.00000 108 2PX 0.00409 0.00005 0.00871 0.00000 0.00000 109 2PY 0.00406 -0.00080 0.00663 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00319 -0.00898 111 3S 0.00203 0.00022 0.00699 0.00000 0.00000 112 3PX 0.00069 0.00050 0.00365 0.00000 0.00000 113 3PY 0.00109 0.00001 0.00213 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00304 -0.00764 115 4XX 0.00032 -0.00001 0.00020 0.00000 0.00000 116 4YY 0.00008 -0.00009 -0.00001 0.00000 0.00000 117 4ZZ -0.00012 0.00004 -0.00013 0.00000 0.00000 118 4XY 0.00048 -0.00013 0.00055 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00023 120 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00035 61 62 63 64 65 61 5 C 1S 2.05225 62 2S -0.06127 0.32119 63 2PX 0.00000 0.00000 0.41078 64 2PY 0.00579 -0.01646 0.00000 0.38704 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.36689 66 3S -0.16582 0.25464 0.00000 -0.03927 0.00000 67 3PX 0.00000 0.00000 0.13183 0.00000 0.00000 68 3PY 0.00136 0.01597 0.00000 0.07724 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.28628 70 4XX -0.01642 -0.00407 0.00000 -0.01230 0.00000 71 4YY -0.01621 -0.00476 0.00000 0.01583 0.00000 72 4ZZ -0.01115 -0.01587 0.00000 -0.00029 0.00000 73 4XY 0.00000 0.00000 -0.01622 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 -0.00513 76 6 H 1S 0.01331 -0.02805 0.04852 0.00517 0.00000 77 2S 0.02196 -0.03988 0.12247 0.00711 0.00000 78 3PX -0.00065 0.00142 -0.00459 -0.00150 0.00000 79 3PY -0.00076 0.00159 -0.00267 -0.00113 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00517 81 7 H 1S -0.00906 0.02010 -0.03052 -0.01849 0.00000 82 2S -0.01735 0.03693 -0.06942 -0.05040 0.00000 83 3PX -0.00007 0.00015 0.00007 -0.00003 0.00000 84 3PY 0.00038 -0.00077 0.00137 0.00065 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00246 86 8 H 1S -0.00150 0.00122 0.00000 -0.00302 0.00000 87 2S 0.00279 -0.00548 0.00000 -0.00422 0.00000 88 3PX 0.00000 0.00000 -0.00057 0.00000 0.00000 89 3PY -0.00004 0.00008 0.00000 -0.00024 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00266 91 9 H 1S -0.00906 0.02010 0.03052 -0.01849 0.00000 92 2S -0.01735 0.03693 0.06942 -0.05040 0.00000 93 3PX 0.00007 -0.00015 0.00007 0.00003 0.00000 94 3PY 0.00038 -0.00077 -0.00137 0.00065 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00246 96 10 H 1S 0.01331 -0.02805 -0.04852 0.00517 0.00000 97 2S 0.02196 -0.03988 -0.12247 0.00711 0.00000 98 3PX 0.00065 -0.00142 -0.00459 0.00150 0.00000 99 3PY -0.00076 0.00159 0.00267 -0.00113 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00517 101 11 H 1S -0.05985 0.11138 0.00000 0.25762 0.00000 102 2S -0.02093 0.03794 0.00000 0.30284 0.00000 103 3PX 0.00000 0.00000 0.00733 0.00000 0.00000 104 3PY 0.00576 -0.01000 0.00000 -0.00778 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.01010 106 12 B 1S -0.00394 0.00834 0.00000 -0.00840 0.00000 107 2S 0.00736 -0.01227 0.00000 0.01839 0.00000 108 2PX 0.00000 0.00000 -0.03664 0.00000 0.00000 109 2PY 0.00950 -0.01624 0.00000 0.02252 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10501 111 3S 0.02052 -0.02896 0.00000 0.04103 0.00000 112 3PX 0.00000 0.00000 -0.00524 0.00000 0.00000 113 3PY 0.01567 -0.02146 0.00000 0.01335 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09975 115 4XX 0.00063 -0.00053 0.00000 0.00152 0.00000 116 4YY 0.00093 -0.00188 0.00000 0.00151 0.00000 117 4ZZ -0.00019 0.00024 0.00000 0.00014 0.00000 118 4XY 0.00000 0.00000 -0.00439 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00118 66 67 68 69 70 66 3S 0.29357 67 3PX 0.00000 0.05966 68 3PY -0.02846 0.00000 0.03723 69 3PZ 0.00000 0.00000 0.00000 0.22982 70 4XX -0.00454 0.00000 -0.00134 0.00000 0.00122 71 4YY -0.00118 0.00000 0.00051 0.00000 -0.00073 72 4ZZ -0.01157 0.00000 -0.00066 0.00000 0.00032 73 4XY 0.00000 -0.00413 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 -0.00322 0.00000 76 6 H 1S -0.07095 0.01251 0.01947 0.00000 0.00818 77 2S -0.10666 0.04038 0.03571 0.00000 0.00789 78 3PX -0.00020 -0.00161 0.00023 0.00000 0.00035 79 3PY 0.00130 -0.00093 0.00037 0.00000 -0.00014 80 3PZ 0.00000 0.00000 0.00000 0.00372 0.00000 81 7 H 1S 0.05774 -0.04023 -0.00707 0.00000 0.00022 82 2S 0.08330 -0.07019 -0.01395 0.00000 0.00108 83 3PX 0.00078 0.00006 0.00012 0.00000 -0.00001 84 3PY 0.00166 -0.00044 -0.00118 0.00000 -0.00006 85 3PZ 0.00000 0.00000 0.00000 -0.00284 0.00000 86 8 H 1S 0.04765 0.00000 -0.02229 0.00000 -0.00023 87 2S 0.08495 0.00000 -0.04774 0.00000 -0.00143 88 3PX 0.00000 -0.00079 0.00000 0.00000 0.00000 89 3PY 0.00088 0.00000 -0.00026 0.00000 0.00002 90 3PZ 0.00000 0.00000 0.00000 -0.00260 0.00000 91 9 H 1S 0.05774 0.04023 -0.00707 0.00000 0.00022 92 2S 0.08330 0.07019 -0.01395 0.00000 0.00108 93 3PX -0.00078 0.00006 -0.00012 0.00000 0.00001 94 3PY 0.00166 0.00044 -0.00118 0.00000 -0.00006 95 3PZ 0.00000 0.00000 0.00000 -0.00284 0.00000 96 10 H 1S -0.07095 -0.01251 0.01947 0.00000 0.00818 97 2S -0.10666 -0.04038 0.03571 0.00000 0.00789 98 3PX 0.00020 -0.00161 -0.00023 0.00000 -0.00035 99 3PY 0.00130 0.00093 0.00037 0.00000 -0.00014 100 3PZ 0.00000 0.00000 0.00000 0.00372 0.00000 101 11 H 1S 0.08134 0.00000 0.05144 0.00000 -0.01081 102 2S 0.03008 0.00000 0.04495 0.00000 -0.01262 103 3PX 0.00000 0.00224 0.00000 0.00000 0.00000 104 3PY -0.00736 0.00000 -0.00229 0.00000 0.00035 105 3PZ 0.00000 0.00000 0.00000 0.00802 0.00000 106 12 B 1S 0.02307 0.00000 -0.00724 0.00000 -0.00024 107 2S -0.07854 0.00000 0.03501 0.00000 0.00039 108 2PX 0.00000 -0.06398 0.00000 0.00000 0.00000 109 2PY -0.12266 0.00000 0.04974 0.00000 -0.00012 110 2PZ 0.00000 0.00000 0.00000 -0.10770 0.00000 111 3S -0.11353 0.00000 0.04803 0.00000 0.00103 112 3PX 0.00000 -0.01671 0.00000 0.00000 0.00000 113 3PY -0.04183 0.00000 0.00788 0.00000 -0.00058 114 3PZ 0.00000 0.00000 0.00000 -0.09840 0.00000 115 4XX -0.00486 0.00000 0.00312 0.00000 0.00005 116 4YY 0.00099 0.00000 -0.00250 0.00000 -0.00022 117 4ZZ 0.00228 0.00000 -0.00089 0.00000 0.00003 118 4XY 0.00000 -0.00610 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00231 0.00000 71 72 73 74 75 71 4YY 0.00141 72 4ZZ 0.00024 0.00092 73 4XY 0.00000 0.00000 0.00102 74 4XZ 0.00000 0.00000 0.00000 0.00072 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 76 6 H 1S -0.00479 0.00069 -0.00386 0.00000 0.00000 77 2S -0.00585 0.00174 -0.00840 0.00000 0.00000 78 3PX -0.00025 -0.00010 0.00015 0.00000 0.00000 79 3PY -0.00008 -0.00002 0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00032 -0.00011 81 7 H 1S -0.00248 -0.00018 -0.00064 0.00000 0.00000 82 2S -0.00471 -0.00062 0.00011 0.00000 0.00000 83 3PX -0.00003 0.00001 -0.00006 0.00000 0.00000 84 3PY 0.00016 0.00001 0.00007 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 -0.00028 -0.00008 86 8 H 1S 0.00081 -0.00014 0.00000 0.00000 0.00000 87 2S 0.00320 -0.00023 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 89 3PY -0.00003 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 9 H 1S -0.00248 -0.00018 0.00064 0.00000 0.00000 92 2S -0.00471 -0.00062 -0.00011 0.00000 0.00000 93 3PX 0.00003 -0.00001 -0.00006 0.00000 0.00000 94 3PY 0.00016 0.00001 -0.00007 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00028 -0.00008 96 10 H 1S -0.00479 0.00069 0.00386 0.00000 0.00000 97 2S -0.00585 0.00174 0.00840 0.00000 0.00000 98 3PX 0.00025 0.00010 0.00015 0.00000 0.00000 99 3PY -0.00008 -0.00002 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00032 -0.00011 101 11 H 1S 0.01094 -0.00618 0.00000 0.00000 0.00000 102 2S 0.01574 -0.00328 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 104 3PY -0.00020 0.00049 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 106 12 B 1S 0.00014 -0.00004 0.00000 0.00000 0.00000 107 2S -0.00041 0.00073 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00362 0.00000 0.00000 109 2PY 0.00031 0.00064 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00166 111 3S -0.00081 0.00148 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00259 0.00000 0.00000 113 3PY 0.00144 0.00073 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00110 115 4XX -0.00017 0.00007 0.00000 0.00000 0.00000 116 4YY 0.00055 -0.00002 0.00000 0.00000 0.00000 117 4ZZ -0.00003 -0.00001 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00052 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 76 77 78 79 80 76 6 H 1S 0.22495 77 2S 0.23871 0.29625 78 3PX 0.00768 0.00630 0.00040 79 3PY -0.00478 -0.00377 -0.00017 0.00023 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 81 7 H 1S -0.02544 -0.04167 -0.00010 0.00086 0.00000 82 2S -0.03867 -0.06952 0.00025 0.00178 0.00000 83 3PX -0.00032 0.00020 -0.00002 0.00001 0.00000 84 3PY -0.00120 -0.00335 -0.00002 -0.00012 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 86 8 H 1S -0.00827 -0.03349 0.00001 -0.00050 0.00000 87 2S -0.02688 -0.07370 -0.00039 -0.00113 0.00000 88 3PX -0.00037 -0.00096 0.00000 0.00000 0.00000 89 3PY 0.00002 -0.00043 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 9 H 1S 0.00285 0.00998 -0.00020 -0.00004 0.00000 92 2S 0.00925 0.02787 -0.00038 -0.00013 0.00000 93 3PX 0.00025 0.00062 0.00000 0.00000 0.00000 94 3PY -0.00014 -0.00021 0.00000 0.00001 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 96 10 H 1S -0.00988 -0.02729 0.00040 0.00034 0.00000 97 2S -0.02729 -0.05204 0.00072 0.00116 0.00000 98 3PX -0.00040 -0.00072 0.00003 0.00002 0.00000 99 3PY 0.00034 0.00116 -0.00002 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 101 11 H 1S -0.02230 -0.02966 -0.00096 -0.00021 0.00000 102 2S -0.02973 -0.04236 -0.00180 -0.00105 0.00000 103 3PX 0.00074 0.00178 -0.00008 -0.00006 0.00000 104 3PY 0.00062 0.00088 -0.00002 -0.00003 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 106 12 B 1S -0.00868 -0.01938 -0.00014 -0.00049 0.00000 107 2S 0.01894 0.04360 0.00009 0.00058 0.00000 108 2PX -0.03070 -0.08262 0.00018 -0.00062 0.00000 109 2PY 0.01863 0.06601 -0.00014 0.00081 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 111 3S 0.03742 0.07090 0.00045 0.00054 0.00000 112 3PX -0.02299 -0.04732 -0.00032 -0.00056 0.00000 113 3PY 0.00095 0.00992 -0.00027 -0.00004 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00040 115 4XX 0.00150 0.00418 0.00001 0.00007 0.00000 116 4YY -0.00203 -0.00436 -0.00005 -0.00011 0.00000 117 4ZZ 0.00018 -0.00056 0.00002 -0.00002 0.00000 118 4XY -0.00015 -0.00275 0.00008 0.00004 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00023 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 81 82 83 84 85 81 7 H 1S 0.22340 82 2S 0.24204 0.29772 83 3PX 0.00791 0.00621 0.00046 84 3PY 0.00416 0.00457 0.00009 0.00029 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 86 8 H 1S -0.01491 -0.00652 -0.00030 0.00042 0.00000 87 2S -0.03013 -0.01563 -0.00134 0.00145 0.00000 88 3PX 0.00053 0.00142 -0.00005 0.00005 0.00000 89 3PY -0.00020 -0.00004 0.00003 -0.00002 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 91 9 H 1S -0.00977 -0.02745 0.00047 -0.00059 0.00000 92 2S -0.02745 -0.06142 0.00104 -0.00150 0.00000 93 3PX -0.00047 -0.00104 0.00004 -0.00004 0.00000 94 3PY -0.00059 -0.00150 0.00004 -0.00005 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 96 10 H 1S 0.00285 0.00925 -0.00025 -0.00014 0.00000 97 2S 0.00998 0.02787 -0.00062 -0.00021 0.00000 98 3PX 0.00020 0.00038 0.00000 0.00000 0.00000 99 3PY -0.00004 -0.00013 0.00000 0.00001 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 101 11 H 1S -0.00982 -0.02683 -0.00009 0.00052 0.00000 102 2S -0.02789 -0.05463 -0.00052 0.00133 0.00000 103 3PX -0.00038 -0.00092 -0.00001 0.00005 0.00000 104 3PY -0.00013 -0.00002 0.00000 0.00002 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 106 12 B 1S 0.01244 0.02106 -0.00056 0.00097 0.00000 107 2S -0.02335 -0.04143 0.00139 -0.00213 0.00000 108 2PX 0.04223 0.11903 -0.00457 0.00478 0.00000 109 2PY -0.01243 -0.03927 0.00093 -0.00191 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00437 111 3S -0.03982 -0.05760 0.00038 -0.00277 0.00000 112 3PX 0.01134 0.03536 -0.00172 0.00238 0.00000 113 3PY -0.02189 -0.02840 -0.00068 -0.00040 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00359 115 4XX 0.00604 0.00428 0.00036 -0.00003 0.00000 116 4YY -0.00546 -0.00593 -0.00016 0.00007 0.00000 117 4ZZ 0.00003 0.00092 -0.00010 0.00005 0.00000 118 4XY 0.00366 0.01027 -0.00035 0.00020 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00020 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 86 87 88 89 90 86 8 H 1S 0.20563 87 2S 0.27528 0.38929 88 3PX 0.00000 0.00000 0.00004 89 3PY 0.00789 0.00981 0.00000 0.00033 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 91 9 H 1S -0.01491 -0.03013 -0.00053 -0.00020 0.00000 92 2S -0.00652 -0.01563 -0.00142 -0.00004 0.00000 93 3PX 0.00030 0.00134 -0.00005 -0.00003 0.00000 94 3PY 0.00042 0.00145 -0.00005 -0.00002 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 96 10 H 1S -0.00827 -0.02688 0.00037 0.00002 0.00000 97 2S -0.03349 -0.07370 0.00096 -0.00043 0.00000 98 3PX -0.00001 0.00039 0.00000 0.00000 0.00000 99 3PY -0.00050 -0.00113 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 101 11 H 1S 0.00257 0.00700 0.00000 -0.00017 0.00000 102 2S 0.01025 0.02953 0.00000 -0.00023 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00012 0.00048 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 106 12 B 1S -0.06207 -0.04194 0.00000 -0.00361 0.00000 107 2S 0.08274 0.06534 0.00000 0.00503 0.00000 108 2PX 0.00000 0.00000 0.00338 0.00000 0.00000 109 2PY -0.20449 -0.30153 0.00000 -0.00668 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00286 111 3S 0.03042 -0.00471 0.00000 0.00293 0.00000 112 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 113 3PY -0.05123 -0.06653 0.00000 -0.00199 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00240 115 4XX -0.00918 -0.01574 0.00000 -0.00022 0.00000 116 4YY 0.01196 0.01758 0.00000 0.00041 0.00000 117 4ZZ -0.00330 -0.00291 0.00000 -0.00020 0.00000 118 4XY 0.00000 0.00000 0.00024 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 91 92 93 94 95 91 9 H 1S 0.22340 92 2S 0.24204 0.29772 93 3PX -0.00791 -0.00621 0.00046 94 3PY 0.00417 0.00457 -0.00009 0.00029 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 96 10 H 1S -0.02544 -0.03867 0.00032 -0.00120 0.00000 97 2S -0.04167 -0.06952 -0.00020 -0.00335 0.00000 98 3PX 0.00010 -0.00025 -0.00002 0.00002 0.00000 99 3PY 0.00086 0.00178 -0.00001 -0.00012 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 101 11 H 1S -0.00982 -0.02683 0.00009 0.00052 0.00000 102 2S -0.02789 -0.05463 0.00052 0.00133 0.00000 103 3PX 0.00038 0.00092 -0.00001 -0.00005 0.00000 104 3PY -0.00013 -0.00002 0.00000 0.00002 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 106 12 B 1S 0.01244 0.02106 0.00056 0.00097 0.00000 107 2S -0.02335 -0.04143 -0.00139 -0.00213 0.00000 108 2PX -0.04223 -0.11903 -0.00457 -0.00478 0.00000 109 2PY -0.01243 -0.03927 -0.00093 -0.00191 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00437 111 3S -0.03982 -0.05760 -0.00038 -0.00277 0.00000 112 3PX -0.01134 -0.03536 -0.00172 -0.00238 0.00000 113 3PY -0.02189 -0.02840 0.00068 -0.00040 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00359 115 4XX 0.00604 0.00428 -0.00036 -0.00003 0.00000 116 4YY -0.00546 -0.00593 0.00016 0.00007 0.00000 117 4ZZ 0.00003 0.00092 0.00010 0.00005 0.00000 118 4XY -0.00366 -0.01027 -0.00035 -0.00020 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00020 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 96 97 98 99 100 96 10 H 1S 0.22495 97 2S 0.23871 0.29625 98 3PX -0.00768 -0.00630 0.00040 99 3PY -0.00478 -0.00377 0.00017 0.00023 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 101 11 H 1S -0.02230 -0.02966 0.00096 -0.00021 0.00000 102 2S -0.02973 -0.04236 0.00180 -0.00105 0.00000 103 3PX -0.00074 -0.00178 -0.00008 0.00006 0.00000 104 3PY 0.00062 0.00088 0.00002 -0.00003 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 106 12 B 1S -0.00868 -0.01938 0.00014 -0.00049 0.00000 107 2S 0.01894 0.04360 -0.00009 0.00058 0.00000 108 2PX 0.03070 0.08262 0.00018 0.00062 0.00000 109 2PY 0.01863 0.06601 0.00014 0.00081 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 111 3S 0.03742 0.07090 -0.00045 0.00054 0.00000 112 3PX 0.02299 0.04732 -0.00032 0.00056 0.00000 113 3PY 0.00095 0.00992 0.00027 -0.00004 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00040 115 4XX 0.00150 0.00418 -0.00001 0.00007 0.00000 116 4YY -0.00203 -0.00436 0.00005 -0.00011 0.00000 117 4ZZ 0.00018 -0.00056 -0.00002 -0.00002 0.00000 118 4XY 0.00015 0.00275 0.00008 -0.00004 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00023 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 101 102 103 104 105 101 11 H 1S 0.22362 102 2S 0.23248 0.27306 103 3PX 0.00000 0.00000 0.00014 104 3PY -0.00914 -0.00763 0.00000 0.00050 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 106 12 B 1S -0.00086 -0.00134 0.00000 -0.00002 0.00000 107 2S 0.00296 -0.00136 0.00000 -0.00013 0.00000 108 2PX 0.00000 0.00000 0.00042 0.00000 0.00000 109 2PY 0.00417 -0.00056 0.00000 -0.00014 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00346 111 3S 0.00769 0.00460 0.00000 -0.00015 0.00000 112 3PX 0.00000 0.00000 0.00045 0.00000 0.00000 113 3PY 0.00233 0.01102 0.00000 0.00039 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00320 115 4XX -0.00004 -0.00149 0.00000 -0.00002 0.00000 116 4YY 0.00173 0.00473 0.00000 0.00004 0.00000 117 4ZZ 0.00015 0.00021 0.00000 -0.00001 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00490 0.18422 108 2PX 0.00000 0.00000 0.30301 109 2PY -0.00468 0.02144 0.00000 0.28269 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.13298 111 3S -0.11243 0.15279 0.00000 0.07097 0.00000 112 3PX 0.00000 0.00000 0.11851 0.00000 0.00000 113 3PY 0.01959 -0.00725 0.00000 0.06532 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.11069 115 4XX -0.02018 0.00291 0.00000 0.01374 0.00000 116 4YY -0.02107 0.00368 0.00000 -0.01048 0.00000 117 4ZZ -0.01570 -0.00795 0.00000 -0.00073 0.00000 118 4XY 0.00000 0.00000 0.02078 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00589 111 112 113 114 115 111 3S 0.15349 112 3PX 0.00000 0.05330 113 3PY 0.00856 0.00000 0.02165 114 3PZ 0.00000 0.00000 0.00000 0.09268 115 4XX 0.00509 0.00000 0.00145 0.00000 0.00137 116 4YY 0.00174 0.00000 -0.00146 0.00000 -0.00065 117 4ZZ -0.00518 0.00000 0.00030 0.00000 -0.00001 118 4XY 0.00000 0.00661 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00475 0.00000 116 117 118 119 120 116 4YY 0.00132 117 4ZZ -0.00003 0.00049 118 4XY 0.00000 0.00000 0.00176 119 4XZ 0.00000 0.00000 0.00000 0.00037 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05303 2 2S -0.01431 0.33181 3 2PX 0.00000 0.00000 0.39629 4 2PY 0.00000 0.00000 0.00000 0.42008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33026 6 3S -0.02926 0.20600 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05865 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07384 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13625 10 4XX -0.00124 -0.00401 0.00000 0.00000 0.00000 11 4YY -0.00128 -0.00324 0.00000 0.00000 0.00000 12 4ZZ -0.00088 -0.01146 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 -0.00049 0.00000 -0.00264 0.00000 17 2S -0.00049 0.00965 0.00008 0.03882 0.00000 18 2PX 0.00000 -0.00003 0.00154 0.00015 0.00000 19 2PY -0.00284 0.04409 0.00027 0.09728 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02078 21 3S -0.00054 0.00951 -0.00011 0.03307 0.00000 22 3PX -0.00002 0.00023 0.00593 -0.00013 0.00000 23 3PY -0.00164 0.02188 0.00001 0.01556 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03185 25 4XX 0.00000 -0.00065 0.00000 -0.00174 0.00000 26 4YY -0.00027 0.00382 0.00001 0.00263 0.00000 27 4ZZ 0.00000 -0.00043 0.00000 -0.00099 0.00000 28 4XY 0.00000 0.00000 0.00184 -0.00002 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00199 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 33 2PX 0.00000 -0.00002 -0.00002 -0.00003 0.00000 34 2PY 0.00000 0.00000 -0.00003 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00002 -0.00050 -0.00114 -0.00010 0.00000 37 3PX 0.00001 -0.00037 -0.00009 -0.00015 0.00000 38 3PY 0.00000 0.00002 -0.00113 0.00035 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00121 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 -0.00007 -0.00034 0.00000 0.00000 48 2PX 0.00000 -0.00034 -0.00086 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 51 3S 0.00007 -0.00152 -0.00299 0.00000 0.00000 52 3PX 0.00013 -0.00285 -0.00217 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00046 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00173 55 4XX 0.00000 0.00004 0.00020 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 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00051 -0.00204 -0.00063 0.00000 62 2S -0.00049 0.01030 0.03091 0.01028 0.00000 63 2PX -0.00198 0.03110 0.04864 0.02467 0.00000 64 2PY -0.00066 0.00979 0.02427 0.00023 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01915 66 3S -0.00074 0.01608 0.03067 0.00111 0.00000 67 3PX -0.00136 0.01611 0.00564 0.01141 0.00000 68 3PY -0.00055 0.00800 0.00483 0.00494 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03091 70 4XX -0.00013 0.00169 -0.00084 0.00180 0.00000 71 4YY 0.00001 -0.00033 -0.00066 -0.00035 0.00000 72 4ZZ 0.00000 -0.00035 -0.00061 -0.00014 0.00000 73 4XY -0.00014 0.00167 0.00229 -0.00005 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 76 6 H 1S -0.00183 0.02914 0.06752 0.02768 0.00000 77 2S -0.00134 0.01230 0.05765 0.02486 0.00000 78 3PX -0.00018 0.00211 0.00073 0.00160 0.00000 79 3PY -0.00008 0.00087 0.00154 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00129 81 7 H 1S 0.00000 -0.00021 -0.00017 -0.00061 0.00000 82 2S 0.00025 -0.00347 -0.00324 -0.00894 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00002 0.00001 0.00009 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00009 0.00000 0.00027 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00001 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00014 0.00057 0.00005 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 -0.00018 -0.00024 -0.00049 0.00000 102 2S 0.00023 -0.00341 -0.00407 -0.00949 0.00000 103 3PX 0.00000 0.00001 0.00002 0.00003 0.00000 104 3PY 0.00000 0.00000 0.00001 0.00002 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 -0.00007 -0.00044 0.00000 108 2PX 0.00000 -0.00027 -0.00007 -0.00046 0.00000 109 2PY 0.00000 -0.00050 -0.00006 -0.00072 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 111 3S 0.00012 -0.00223 -0.00114 -0.00330 0.00000 112 3PX 0.00016 -0.00209 -0.00005 -0.00389 0.00000 113 3PY 0.00011 -0.00097 -0.00063 0.00152 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 115 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 116 4YY 0.00000 0.00004 0.00000 0.00017 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00010 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 7 8 9 10 6 3S 0.23510 7 3PX 0.00000 0.06727 8 3PY 0.00000 0.00000 0.05117 9 3PZ 0.00000 0.00000 0.00000 0.17466 10 4XX -0.00215 0.00000 0.00000 0.00000 0.00114 11 4YY -0.00229 0.00000 0.00000 0.00000 -0.00014 12 4ZZ -0.00719 0.00000 0.00000 0.00000 0.00010 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 -0.00002 0.00003 -0.00065 0.00000 0.00000 17 2S 0.00922 -0.00048 0.01297 0.00000 -0.00057 18 2PX 0.00069 0.02249 -0.00024 0.00000 0.00000 19 2PY 0.03668 0.00145 0.01962 0.00000 -0.00167 20 2PZ 0.00000 0.00000 0.00000 0.03549 0.00000 21 3S 0.00671 -0.00081 0.00693 0.00000 -0.00177 22 3PX 0.00060 0.01141 -0.00013 0.00000 0.00000 23 3PY 0.01417 0.00082 0.00238 0.00000 -0.00188 24 3PZ 0.00000 0.00000 0.00000 0.05907 0.00000 25 4XX -0.00195 -0.00002 -0.00160 0.00000 0.00004 26 4YY 0.00366 0.00008 0.00089 0.00000 -0.00005 27 4ZZ -0.00071 -0.00002 -0.00079 0.00000 0.00001 28 4XY -0.00001 0.00018 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00142 0.00000 31 3 C 1S 0.00004 0.00007 0.00001 0.00000 0.00000 32 2S -0.00071 -0.00114 0.00000 0.00000 0.00000 33 2PX -0.00040 -0.00012 0.00046 0.00000 0.00000 34 2PY -0.00090 -0.00117 -0.00010 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00116 0.00000 36 3S -0.00494 -0.00586 0.00037 0.00000 0.00000 37 3PX -0.00091 -0.00012 0.00092 0.00000 0.00007 38 3PY -0.00159 -0.00287 0.00009 0.00000 -0.00008 39 3PZ 0.00000 0.00000 0.00000 -0.00689 0.00000 40 4XX 0.00008 0.00026 -0.00002 0.00000 0.00000 41 4YY -0.00002 -0.00014 0.00002 0.00000 0.00000 42 4ZZ 0.00002 0.00002 0.00000 0.00000 0.00000 43 4XY -0.00001 0.00001 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 46 4 C 1S 0.00007 0.00013 0.00000 0.00000 0.00000 47 2S -0.00152 -0.00285 0.00000 0.00000 0.00004 48 2PX -0.00299 -0.00217 0.00000 0.00000 0.00020 49 2PY 0.00000 0.00000 -0.00046 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00173 0.00000 51 3S -0.00541 -0.00237 0.00000 0.00000 0.00050 52 3PX -0.00237 0.00376 0.00000 0.00000 0.00080 53 3PY 0.00000 0.00000 -0.00254 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00864 0.00000 55 4XX 0.00050 0.00080 0.00000 0.00000 0.00000 56 4YY -0.00014 -0.00019 0.00000 0.00000 0.00000 57 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00019 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 -0.00080 -0.00058 0.00000 -0.00012 62 2S 0.00925 0.01563 0.00486 0.00000 0.00174 63 2PX 0.02126 0.00440 0.01570 0.00000 -0.00117 64 2PY 0.01244 0.00761 0.00037 0.00000 0.00199 65 2PZ 0.00000 0.00000 0.00000 0.02889 0.00000 66 3S 0.00018 -0.00411 -0.00167 0.00000 0.00132 67 3PX 0.00543 -0.00004 0.00775 0.00000 -0.00018 68 3PY 0.00593 -0.00397 0.00639 0.00000 -0.00016 69 3PZ 0.00000 0.00000 0.00000 0.04967 0.00000 70 4XX 0.00237 0.00006 0.00058 0.00000 0.00009 71 4YY -0.00127 -0.00123 -0.00044 0.00000 -0.00019 72 4ZZ -0.00059 -0.00037 -0.00011 0.00000 -0.00002 73 4XY 0.00069 0.00007 -0.00009 0.00000 -0.00014 74 4XZ 0.00000 0.00000 0.00000 0.00121 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00023 0.00000 76 6 H 1S 0.02879 0.01735 0.00897 0.00000 0.00163 77 2S 0.01452 0.00874 0.01170 0.00000 0.00322 78 3PX 0.00091 -0.00002 0.00026 0.00000 0.00003 79 3PY 0.00038 0.00031 0.00016 0.00000 -0.00005 80 3PZ 0.00000 0.00000 0.00000 0.00128 0.00000 81 7 H 1S -0.00540 0.00213 -0.00251 0.00000 0.00001 82 2S -0.02124 0.00656 -0.00835 0.00000 0.00033 83 3PX -0.00007 0.00000 -0.00005 0.00000 0.00000 84 3PY 0.00005 0.00022 0.00021 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00015 0.00000 86 8 H 1S 0.00001 -0.00006 0.00006 0.00000 0.00000 87 2S 0.00041 -0.00117 0.00154 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 92 2S 0.00026 0.00054 -0.00001 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00012 0.00021 0.00004 0.00000 0.00000 97 2S 0.00227 0.00341 0.00052 0.00000 -0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00414 -0.00206 0.00004 0.00000 -0.00002 102 2S -0.01773 -0.00914 -0.00536 0.00000 -0.00070 103 3PX 0.00004 0.00002 0.00014 0.00000 0.00000 104 3PY -0.00006 0.00002 0.00006 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 106 12 B 1S 0.00008 -0.00007 0.00021 0.00000 0.00000 107 2S 0.00047 0.00298 -0.00167 0.00000 0.00000 108 2PX -0.00075 0.00073 -0.00361 0.00000 0.00001 109 2PY -0.00067 0.00723 -0.00239 0.00000 0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00021 0.00000 111 3S 0.00048 0.00585 -0.00518 0.00000 0.00005 112 3PX -0.00425 -0.00094 -0.00587 0.00000 0.00010 113 3PY -0.00015 0.00263 0.00073 0.00000 -0.00013 114 3PZ 0.00000 0.00000 0.00000 -0.00041 0.00000 115 4XX -0.00012 0.00013 -0.00025 0.00000 0.00000 116 4YY 0.00018 -0.00034 0.00044 0.00000 0.00000 117 4ZZ -0.00001 -0.00006 -0.00001 0.00000 0.00000 118 4XY 0.00013 0.00007 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 11 12 13 14 15 11 4YY 0.00100 12 4ZZ 0.00010 0.00094 13 4XY 0.00000 0.00000 0.00168 14 4XZ 0.00000 0.00000 0.00000 0.00036 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 16 2 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 17 2S 0.00350 -0.00034 -0.00001 0.00000 0.00000 18 2PX 0.00007 -0.00001 0.00253 0.00000 0.00000 19 2PY 0.00094 -0.00074 0.00010 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00002 0.00221 21 3S 0.00390 -0.00067 -0.00001 0.00000 0.00000 22 3PX -0.00002 -0.00001 0.00030 0.00000 0.00000 23 3PY 0.00047 -0.00047 0.00002 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00002 0.00173 25 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00010 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00005 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00026 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 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 -0.00002 0.00000 0.00000 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 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 0.00002 0.00000 51 3S -0.00014 0.00002 0.00000 0.00000 0.00000 52 3PX -0.00019 -0.00002 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00019 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 0.00001 0.00000 -0.00015 0.00000 0.00000 62 2S -0.00041 -0.00035 0.00169 0.00000 0.00000 63 2PX -0.00062 -0.00055 0.00257 0.00000 0.00000 64 2PY -0.00030 -0.00023 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00153 0.00083 66 3S -0.00086 -0.00060 0.00104 0.00000 0.00000 67 3PX -0.00079 -0.00042 0.00020 0.00000 0.00000 68 3PY -0.00027 -0.00016 -0.00012 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00118 0.00076 70 4XX -0.00013 -0.00003 -0.00012 0.00000 0.00000 71 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 73 4XY 0.00000 -0.00003 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 6 H 1S -0.00086 -0.00071 0.00337 0.00000 0.00000 77 2S -0.00124 -0.00111 0.00115 0.00000 0.00000 78 3PX -0.00007 -0.00004 0.00005 0.00000 0.00000 79 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 81 7 H 1S 0.00002 0.00000 0.00011 0.00000 0.00000 82 2S -0.00024 0.00011 0.00065 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00007 0.00000 0.00005 0.00000 0.00000 102 2S 0.00105 0.00011 0.00014 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00003 0.00000 0.00005 0.00000 0.00000 108 2PX 0.00007 0.00000 0.00007 0.00000 0.00000 109 2PY 0.00011 -0.00001 0.00014 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00005 111 3S 0.00015 0.00001 0.00019 0.00000 0.00000 112 3PX 0.00007 0.00003 0.00002 0.00000 0.00000 113 3PY 0.00017 0.00000 0.00011 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00025 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05493 17 2S -0.01371 0.32008 18 2PX 0.00000 0.00000 0.41498 19 2PY 0.00000 0.00000 0.00000 0.40571 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32514 21 3S -0.03356 0.22319 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04303 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06335 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13975 25 4XX -0.00123 -0.00348 0.00000 0.00000 0.00000 26 4YY -0.00123 -0.00342 0.00000 0.00000 0.00000 27 4ZZ -0.00092 -0.00985 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 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00004 -0.00016 0.00000 0.00000 33 2PX 0.00000 -0.00016 -0.00038 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 36 3S -0.00002 -0.00069 -0.00390 0.00000 0.00000 37 3PX -0.00009 -0.00006 -0.00114 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00064 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00099 40 4XX 0.00000 0.00002 0.00009 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 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00002 0.00000 0.00000 48 2PX 0.00000 -0.00001 -0.00002 -0.00003 0.00000 49 2PY 0.00000 0.00000 -0.00003 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00004 -0.00071 -0.00040 -0.00090 0.00000 52 3PX 0.00007 -0.00114 -0.00012 -0.00117 0.00000 53 3PY 0.00001 0.00000 0.00046 -0.00010 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00116 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 -0.00008 -0.00008 -0.00024 0.00000 63 2PX 0.00000 -0.00011 -0.00008 -0.00021 0.00000 64 2PY 0.00000 -0.00020 -0.00012 -0.00039 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 66 3S 0.00003 -0.00139 -0.00395 0.00136 0.00000 67 3PX 0.00015 -0.00249 -0.00115 -0.00106 0.00000 68 3PY -0.00007 -0.00039 -0.00305 0.00499 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00281 70 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 71 4YY 0.00000 0.00003 0.00001 0.00010 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 H 1S 0.00000 -0.00015 -0.00016 -0.00065 0.00000 77 2S 0.00014 -0.00191 -0.00391 -0.01314 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00001 0.00000 0.00007 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 7 H 1S -0.00180 0.02854 0.07959 0.01499 0.00000 82 2S -0.00121 0.01236 0.07560 0.01085 0.00000 83 3PX -0.00024 0.00261 0.00104 0.00116 0.00000 84 3PY -0.00003 0.00034 0.00148 0.00044 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00135 86 8 H 1S 0.00000 -0.00005 -0.00006 -0.00013 0.00000 87 2S 0.00019 -0.00305 -0.00198 -0.00589 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00028 0.00002 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00001 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00015 0.00003 0.00055 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00048 -0.00173 -0.00076 0.00000 107 2S -0.00071 0.01083 0.02290 0.01000 0.00000 108 2PX -0.00258 0.03220 0.03724 0.02731 0.00000 109 2PY -0.00094 0.01181 0.02338 0.00091 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01650 111 3S -0.00016 0.01089 0.02169 0.00903 0.00000 112 3PX -0.00102 0.01374 0.00288 0.01256 0.00000 113 3PY 0.00061 0.00165 0.00573 0.00110 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.02421 115 4XX -0.00017 0.00222 0.00030 0.00228 0.00000 116 4YY 0.00000 -0.00002 0.00067 -0.00023 0.00000 117 4ZZ 0.00000 -0.00024 -0.00030 -0.00012 0.00000 118 4XY -0.00026 0.00271 0.00335 0.00023 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00103 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 21 22 23 24 25 21 3S 0.26294 22 3PX 0.00000 0.01806 23 3PY 0.00000 0.00000 0.03714 24 3PZ 0.00000 0.00000 0.00000 0.18721 25 4XX -0.00270 0.00000 0.00000 0.00000 0.00119 26 4YY -0.00204 0.00000 0.00000 0.00000 -0.00021 27 4ZZ -0.00633 0.00000 0.00000 0.00000 0.00011 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 -0.00002 -0.00009 0.00000 0.00000 0.00000 32 2S -0.00069 -0.00006 0.00000 0.00000 0.00002 33 2PX -0.00390 -0.00114 0.00000 0.00000 0.00009 34 2PY 0.00000 0.00000 0.00064 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00099 0.00000 36 3S -0.00254 -0.00340 0.00000 0.00000 0.00033 37 3PX -0.00340 -0.00056 0.00000 0.00000 0.00024 38 3PY 0.00000 0.00000 0.00175 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00441 0.00000 40 4XX 0.00033 0.00024 0.00000 0.00000 0.00000 41 4YY -0.00008 -0.00006 0.00000 0.00000 0.00000 42 4ZZ -0.00002 -0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00002 0.00001 0.00000 0.00000 0.00000 47 2S -0.00050 -0.00037 0.00002 0.00000 0.00000 48 2PX -0.00114 -0.00009 -0.00113 0.00000 0.00000 49 2PY -0.00010 -0.00015 0.00035 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00121 0.00000 51 3S -0.00494 -0.00091 -0.00159 0.00000 0.00008 52 3PX -0.00586 -0.00012 -0.00287 0.00000 0.00026 53 3PY 0.00037 0.00092 0.00009 0.00000 -0.00002 54 3PZ 0.00000 0.00000 0.00000 -0.00689 0.00000 55 4XX 0.00000 0.00007 -0.00008 0.00000 0.00000 56 4YY 0.00002 -0.00002 0.00003 0.00000 0.00000 57 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 58 4XY -0.00002 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 61 5 C 1S -0.00001 -0.00007 0.00003 0.00000 0.00000 62 2S -0.00068 0.00047 -0.00150 0.00000 0.00000 63 2PX -0.00019 0.00025 0.00123 0.00000 0.00001 64 2PY -0.00381 0.00138 -0.00371 0.00000 0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00255 0.00000 66 3S -0.00304 -0.00150 0.00310 0.00000 -0.00003 67 3PX -0.00549 0.00002 0.00238 0.00000 0.00018 68 3PY -0.00344 -0.00051 0.00325 0.00000 -0.00024 69 3PZ 0.00000 0.00000 0.00000 -0.01364 0.00000 70 4XX -0.00014 0.00002 -0.00021 0.00000 0.00000 71 4YY 0.00033 -0.00005 0.00052 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 73 4XY 0.00008 0.00002 0.00013 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 76 6 H 1S -0.00251 0.00012 -0.00387 0.00000 0.00000 77 2S -0.00717 -0.00068 -0.01977 0.00000 0.00016 78 3PX -0.00003 0.00000 -0.00002 0.00000 0.00000 79 3PY 0.00004 0.00002 0.00012 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 81 7 H 1S 0.02574 0.02384 0.00251 0.00000 0.00350 82 2S -0.00774 0.03035 0.00146 0.00000 0.00507 83 3PX 0.00132 0.00001 0.00014 0.00000 0.00006 84 3PY 0.00010 0.00015 0.00035 0.00000 -0.00002 85 3PZ 0.00000 0.00000 0.00000 0.00140 0.00000 86 8 H 1S -0.00088 0.00073 -0.00086 0.00000 0.00000 87 2S -0.00826 0.00190 -0.00857 0.00000 -0.00035 88 3PX 0.00003 0.00000 0.00003 0.00000 0.00000 89 3PY 0.00000 0.00003 0.00002 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 91 9 H 1S 0.00006 0.00005 0.00001 0.00000 0.00000 92 2S 0.00146 0.00094 0.00022 0.00000 -0.00002 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00006 0.00010 0.00003 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00011 -0.00003 0.00024 0.00000 0.00000 102 2S 0.00193 -0.00031 0.00354 0.00000 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00310 -0.00356 -0.00114 0.00000 -0.00003 107 2S 0.01874 0.01186 0.00960 0.00000 0.00046 108 2PX 0.04028 0.00257 0.01257 0.00000 -0.00134 109 2PY 0.01175 0.00145 -0.00304 0.00000 0.00107 110 2PZ 0.00000 0.00000 0.00000 0.03333 0.00000 111 3S 0.01845 0.01088 0.00953 0.00000 0.00074 112 3PX 0.02081 -0.00069 0.00712 0.00000 -0.00025 113 3PY 0.00137 0.00061 0.00103 0.00000 -0.00006 114 3PZ 0.00000 0.00000 0.00000 0.05336 0.00000 115 4XX 0.00279 -0.00015 0.00097 0.00000 0.00011 116 4YY -0.00012 0.00061 -0.00041 0.00000 -0.00014 117 4ZZ -0.00070 -0.00026 -0.00024 0.00000 0.00000 118 4XY 0.00155 0.00011 -0.00017 0.00000 -0.00020 119 4XZ 0.00000 0.00000 0.00000 0.00094 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 26 27 28 29 30 26 4YY 0.00116 27 4ZZ 0.00007 0.00083 28 4XY 0.00000 0.00000 0.00070 29 4XZ 0.00000 0.00000 0.00000 0.00006 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S -0.00008 -0.00002 0.00000 0.00000 0.00000 37 3PX -0.00006 -0.00002 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00010 0.00000 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 -0.00002 0.00002 -0.00001 0.00000 0.00000 52 3PX -0.00014 0.00002 0.00001 0.00000 0.00000 53 3PY 0.00002 0.00000 0.00002 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00002 -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 0.00002 0.00000 0.00000 63 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 64 2PY 0.00002 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S 0.00017 -0.00003 0.00019 0.00000 0.00000 67 3PX -0.00003 0.00000 0.00007 0.00000 0.00000 68 3PY 0.00036 -0.00007 0.00010 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00018 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 H 1S 0.00003 0.00000 0.00006 0.00000 0.00000 77 2S -0.00020 0.00019 0.00037 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00139 -0.00078 0.00166 0.00000 0.00000 82 2S -0.00294 -0.00160 0.00054 0.00000 0.00000 83 3PX -0.00007 -0.00004 0.00004 0.00000 0.00000 84 3PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 86 8 H 1S 0.00002 0.00000 0.00001 0.00000 0.00000 87 2S 0.00070 -0.00001 0.00012 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00001 0.00000 -0.00006 0.00000 0.00000 107 2S -0.00037 -0.00014 0.00062 0.00000 0.00000 108 2PX -0.00039 -0.00017 0.00093 0.00000 0.00000 109 2PY -0.00048 -0.00008 -0.00001 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00031 0.00007 111 3S -0.00088 0.00002 0.00025 0.00000 0.00000 112 3PX -0.00054 0.00013 0.00003 0.00000 0.00000 113 3PY -0.00015 0.00005 -0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00020 0.00006 115 4XX -0.00020 -0.00003 -0.00003 0.00000 0.00000 116 4YY 0.00003 -0.00001 0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 118 4XY 0.00000 -0.00003 0.00004 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 31 32 33 34 35 31 3 C 1S 2.05493 32 2S -0.01371 0.32008 33 2PX 0.00000 0.00000 0.41498 34 2PY 0.00000 0.00000 0.00000 0.40571 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32514 36 3S -0.03356 0.22319 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04303 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06335 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13975 40 4XX -0.00123 -0.00348 0.00000 0.00000 0.00000 41 4YY -0.00123 -0.00342 0.00000 0.00000 0.00000 42 4ZZ -0.00092 -0.00985 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 -0.00049 0.00000 -0.00284 0.00000 47 2S -0.00049 0.00965 -0.00003 0.04409 0.00000 48 2PX 0.00000 0.00008 0.00154 0.00027 0.00000 49 2PY -0.00264 0.03882 0.00015 0.09728 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02078 51 3S -0.00002 0.00922 0.00069 0.03668 0.00000 52 3PX 0.00003 -0.00048 0.02249 0.00145 0.00000 53 3PY -0.00065 0.01297 -0.00024 0.01962 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03549 55 4XX 0.00000 -0.00057 0.00000 -0.00167 0.00000 56 4YY -0.00028 0.00350 0.00007 0.00094 0.00000 57 4ZZ 0.00000 -0.00034 -0.00001 -0.00074 0.00000 58 4XY 0.00000 -0.00001 0.00253 0.00010 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00221 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00008 -0.00024 0.00000 63 2PX 0.00000 -0.00011 -0.00008 -0.00021 0.00000 64 2PY 0.00000 -0.00020 -0.00012 -0.00039 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 66 3S 0.00003 -0.00139 -0.00395 0.00136 0.00000 67 3PX 0.00015 -0.00249 -0.00115 -0.00106 0.00000 68 3PY -0.00007 -0.00039 -0.00305 0.00499 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00281 70 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 71 4YY 0.00000 0.00003 0.00001 0.00010 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00009 0.00028 0.00002 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.00005 -0.00006 -0.00013 0.00000 87 2S 0.00019 -0.00305 -0.00198 -0.00589 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00180 0.02854 0.07959 0.01499 0.00000 92 2S -0.00121 0.01236 0.07560 0.01085 0.00000 93 3PX -0.00024 0.00261 0.00104 0.00116 0.00000 94 3PY -0.00003 0.00034 0.00148 0.00044 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00135 96 10 H 1S 0.00000 -0.00015 -0.00016 -0.00065 0.00000 97 2S 0.00014 -0.00191 -0.00391 -0.01314 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00001 0.00000 0.00007 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00015 0.00003 0.00055 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00048 -0.00173 -0.00076 0.00000 107 2S -0.00071 0.01083 0.02290 0.01000 0.00000 108 2PX -0.00258 0.03220 0.03724 0.02731 0.00000 109 2PY -0.00094 0.01181 0.02338 0.00091 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01650 111 3S -0.00016 0.01089 0.02169 0.00903 0.00000 112 3PX -0.00102 0.01374 0.00288 0.01256 0.00000 113 3PY 0.00061 0.00165 0.00573 0.00110 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.02421 115 4XX -0.00017 0.00222 0.00030 0.00228 0.00000 116 4YY 0.00000 -0.00002 0.00067 -0.00023 0.00000 117 4ZZ 0.00000 -0.00024 -0.00030 -0.00012 0.00000 118 4XY -0.00026 0.00271 0.00335 0.00023 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00103 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 36 37 38 39 40 36 3S 0.26294 37 3PX 0.00000 0.01806 38 3PY 0.00000 0.00000 0.03714 39 3PZ 0.00000 0.00000 0.00000 0.18721 40 4XX -0.00270 0.00000 0.00000 0.00000 0.00119 41 4YY -0.00204 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00633 0.00000 0.00000 0.00000 0.00011 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 -0.00054 -0.00002 -0.00164 0.00000 0.00000 47 2S 0.00951 0.00023 0.02188 0.00000 -0.00065 48 2PX -0.00011 0.00593 0.00001 0.00000 0.00000 49 2PY 0.03307 -0.00013 0.01556 0.00000 -0.00174 50 2PZ 0.00000 0.00000 0.00000 0.03185 0.00000 51 3S 0.00671 0.00060 0.01417 0.00000 -0.00195 52 3PX -0.00081 0.01141 0.00082 0.00000 -0.00002 53 3PY 0.00693 -0.00013 0.00238 0.00000 -0.00160 54 3PZ 0.00000 0.00000 0.00000 0.05907 0.00000 55 4XX -0.00177 0.00000 -0.00188 0.00000 0.00004 56 4YY 0.00390 -0.00002 0.00047 0.00000 -0.00003 57 4ZZ -0.00067 -0.00001 -0.00047 0.00000 0.00001 58 4XY -0.00001 0.00030 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00173 0.00000 61 5 C 1S -0.00001 -0.00007 0.00003 0.00000 0.00000 62 2S -0.00068 0.00047 -0.00150 0.00000 0.00000 63 2PX -0.00019 0.00025 0.00123 0.00000 0.00001 64 2PY -0.00381 0.00138 -0.00371 0.00000 0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00255 0.00000 66 3S -0.00304 -0.00150 0.00310 0.00000 -0.00003 67 3PX -0.00549 0.00002 0.00238 0.00000 0.00018 68 3PY -0.00344 -0.00051 0.00325 0.00000 -0.00024 69 3PZ 0.00000 0.00000 0.00000 -0.01364 0.00000 70 4XX -0.00014 0.00002 -0.00021 0.00000 0.00000 71 4YY 0.00033 -0.00005 0.00052 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 73 4XY 0.00008 0.00002 0.00013 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00006 0.00010 0.00003 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00006 0.00005 0.00001 0.00000 0.00000 82 2S 0.00146 0.00094 0.00022 0.00000 -0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00088 0.00073 -0.00086 0.00000 0.00000 87 2S -0.00826 0.00190 -0.00857 0.00000 -0.00035 88 3PX 0.00003 0.00000 0.00003 0.00000 0.00000 89 3PY 0.00000 0.00003 0.00002 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 91 9 H 1S 0.02574 0.02384 0.00251 0.00000 0.00350 92 2S -0.00774 0.03035 0.00146 0.00000 0.00507 93 3PX 0.00132 0.00001 0.00014 0.00000 0.00006 94 3PY 0.00010 0.00015 0.00035 0.00000 -0.00002 95 3PZ 0.00000 0.00000 0.00000 0.00140 0.00000 96 10 H 1S -0.00251 0.00012 -0.00387 0.00000 0.00000 97 2S -0.00717 -0.00068 -0.01977 0.00000 0.00016 98 3PX -0.00003 0.00000 -0.00002 0.00000 0.00000 99 3PY 0.00004 0.00002 0.00012 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 101 11 H 1S 0.00011 -0.00003 0.00024 0.00000 0.00000 102 2S 0.00193 -0.00031 0.00354 0.00000 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00310 -0.00356 -0.00114 0.00000 -0.00003 107 2S 0.01874 0.01186 0.00960 0.00000 0.00046 108 2PX 0.04028 0.00257 0.01257 0.00000 -0.00134 109 2PY 0.01175 0.00145 -0.00304 0.00000 0.00107 110 2PZ 0.00000 0.00000 0.00000 0.03333 0.00000 111 3S 0.01845 0.01088 0.00953 0.00000 0.00074 112 3PX 0.02081 -0.00069 0.00712 0.00000 -0.00025 113 3PY 0.00137 0.00061 0.00103 0.00000 -0.00006 114 3PZ 0.00000 0.00000 0.00000 0.05336 0.00000 115 4XX 0.00279 -0.00015 0.00097 0.00000 0.00011 116 4YY -0.00012 0.00061 -0.00041 0.00000 -0.00014 117 4ZZ -0.00070 -0.00026 -0.00024 0.00000 0.00000 118 4XY 0.00155 0.00011 -0.00017 0.00000 -0.00020 119 4XZ 0.00000 0.00000 0.00000 0.00094 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 41 42 43 44 45 41 4YY 0.00115 42 4ZZ 0.00007 0.00083 43 4XY 0.00000 0.00000 0.00070 44 4XZ 0.00000 0.00000 0.00000 0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 46 4 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 47 2S 0.00382 -0.00043 0.00000 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00184 0.00000 0.00000 49 2PY 0.00263 -0.00099 -0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00199 51 3S 0.00366 -0.00071 -0.00001 0.00000 0.00000 52 3PX 0.00008 -0.00002 0.00018 0.00000 0.00000 53 3PY 0.00089 -0.00079 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00142 55 4XX -0.00005 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00010 -0.00005 0.00000 0.00000 0.00000 57 4ZZ -0.00006 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00026 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 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00002 0.00000 0.00000 63 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 64 2PY 0.00002 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S 0.00017 -0.00003 0.00019 0.00000 0.00000 67 3PX -0.00003 0.00000 0.00007 0.00000 0.00000 68 3PY 0.00036 -0.00007 0.00010 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00018 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00002 0.00000 0.00001 0.00000 0.00000 87 2S 0.00070 -0.00001 0.00012 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00139 -0.00078 0.00166 0.00000 0.00000 92 2S -0.00294 -0.00160 0.00054 0.00000 0.00000 93 3PX -0.00007 -0.00004 0.00004 0.00000 0.00000 94 3PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 96 10 H 1S 0.00003 0.00000 0.00006 0.00000 0.00000 97 2S -0.00020 0.00019 0.00037 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00001 0.00000 -0.00006 0.00000 0.00000 107 2S -0.00037 -0.00014 0.00062 0.00000 0.00000 108 2PX -0.00039 -0.00017 0.00093 0.00000 0.00000 109 2PY -0.00048 -0.00008 -0.00001 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00031 0.00007 111 3S -0.00088 0.00002 0.00025 0.00000 0.00000 112 3PX -0.00054 0.00013 0.00003 0.00000 0.00000 113 3PY -0.00015 0.00005 -0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00020 0.00006 115 4XX -0.00020 -0.00003 -0.00003 0.00000 0.00000 116 4YY 0.00003 -0.00001 0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 118 4XY 0.00000 -0.00003 0.00004 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 46 47 48 49 50 46 4 C 1S 2.05303 47 2S -0.01431 0.33181 48 2PX 0.00000 0.00000 0.39629 49 2PY 0.00000 0.00000 0.00000 0.42008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33026 51 3S -0.02926 0.20600 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.05865 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07384 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13625 55 4XX -0.00124 -0.00401 0.00000 0.00000 0.00000 56 4YY -0.00128 -0.00324 0.00000 0.00000 0.00000 57 4ZZ -0.00088 -0.01146 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 -0.00051 -0.00204 -0.00063 0.00000 62 2S -0.00049 0.01030 0.03091 0.01028 0.00000 63 2PX -0.00198 0.03110 0.04864 0.02467 0.00000 64 2PY -0.00066 0.00979 0.02427 0.00023 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01915 66 3S -0.00074 0.01608 0.03067 0.00111 0.00000 67 3PX -0.00136 0.01611 0.00564 0.01141 0.00000 68 3PY -0.00055 0.00800 0.00483 0.00494 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03090 70 4XX -0.00013 0.00169 -0.00084 0.00180 0.00000 71 4YY 0.00001 -0.00033 -0.00066 -0.00035 0.00000 72 4ZZ 0.00000 -0.00035 -0.00061 -0.00014 0.00000 73 4XY -0.00014 0.00167 0.00229 -0.00005 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00155 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00014 0.00057 0.00005 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00001 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00009 0.00000 0.00027 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 -0.00021 -0.00017 -0.00061 0.00000 92 2S 0.00025 -0.00347 -0.00324 -0.00894 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00002 0.00001 0.00009 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 10 H 1S -0.00183 0.02914 0.06752 0.02768 0.00000 97 2S -0.00134 0.01230 0.05765 0.02486 0.00000 98 3PX -0.00018 0.00211 0.00073 0.00160 0.00000 99 3PY -0.00008 0.00087 0.00154 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00129 101 11 H 1S 0.00000 -0.00018 -0.00024 -0.00049 0.00000 102 2S 0.00023 -0.00341 -0.00407 -0.00949 0.00000 103 3PX 0.00000 0.00001 0.00002 0.00003 0.00000 104 3PY 0.00000 0.00000 0.00001 0.00002 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 -0.00007 -0.00044 0.00000 108 2PX 0.00000 -0.00027 -0.00007 -0.00046 0.00000 109 2PY 0.00000 -0.00050 -0.00006 -0.00072 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 111 3S 0.00012 -0.00223 -0.00114 -0.00330 0.00000 112 3PX 0.00016 -0.00209 -0.00005 -0.00389 0.00000 113 3PY 0.00011 -0.00097 -0.00063 0.00152 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 115 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 116 4YY 0.00000 0.00004 0.00000 0.00017 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00010 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 52 53 54 55 51 3S 0.23510 52 3PX 0.00000 0.06727 53 3PY 0.00000 0.00000 0.05117 54 3PZ 0.00000 0.00000 0.00000 0.17467 55 4XX -0.00215 0.00000 0.00000 0.00000 0.00114 56 4YY -0.00229 0.00000 0.00000 0.00000 -0.00014 57 4ZZ -0.00719 0.00000 0.00000 0.00000 0.00010 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 0.00001 -0.00080 -0.00058 0.00000 -0.00012 62 2S 0.00925 0.01563 0.00486 0.00000 0.00174 63 2PX 0.02126 0.00440 0.01571 0.00000 -0.00117 64 2PY 0.01244 0.00761 0.00037 0.00000 0.00199 65 2PZ 0.00000 0.00000 0.00000 0.02889 0.00000 66 3S 0.00018 -0.00411 -0.00167 0.00000 0.00132 67 3PX 0.00543 -0.00004 0.00775 0.00000 -0.00018 68 3PY 0.00593 -0.00397 0.00639 0.00000 -0.00016 69 3PZ 0.00000 0.00000 0.00000 0.04967 0.00000 70 4XX 0.00237 0.00006 0.00058 0.00000 0.00009 71 4YY -0.00127 -0.00123 -0.00044 0.00000 -0.00019 72 4ZZ -0.00059 -0.00037 -0.00011 0.00000 -0.00002 73 4XY 0.00069 0.00007 -0.00009 0.00000 -0.00014 74 4XZ 0.00000 0.00000 0.00000 0.00121 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00023 0.00000 76 6 H 1S 0.00012 0.00021 0.00004 0.00000 0.00000 77 2S 0.00227 0.00341 0.00052 0.00000 -0.00002 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00026 0.00054 -0.00001 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00001 -0.00006 0.00006 0.00000 0.00000 87 2S 0.00041 -0.00117 0.00154 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00540 0.00213 -0.00251 0.00000 0.00001 92 2S -0.02124 0.00656 -0.00835 0.00000 0.00033 93 3PX -0.00007 0.00000 -0.00005 0.00000 0.00000 94 3PY 0.00005 0.00022 0.00021 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00015 0.00000 96 10 H 1S 0.02879 0.01735 0.00897 0.00000 0.00163 97 2S 0.01452 0.00874 0.01170 0.00000 0.00322 98 3PX 0.00091 -0.00002 0.00026 0.00000 0.00003 99 3PY 0.00038 0.00031 0.00016 0.00000 -0.00005 100 3PZ 0.00000 0.00000 0.00000 0.00128 0.00000 101 11 H 1S -0.00414 -0.00206 0.00004 0.00000 -0.00002 102 2S -0.01773 -0.00914 -0.00536 0.00000 -0.00070 103 3PX 0.00004 0.00002 0.00014 0.00000 0.00000 104 3PY -0.00006 0.00002 0.00006 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 106 12 B 1S 0.00008 -0.00007 0.00021 0.00000 0.00000 107 2S 0.00047 0.00298 -0.00167 0.00000 0.00000 108 2PX -0.00075 0.00073 -0.00361 0.00000 0.00001 109 2PY -0.00067 0.00723 -0.00239 0.00000 0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00021 0.00000 111 3S 0.00048 0.00585 -0.00518 0.00000 0.00005 112 3PX -0.00425 -0.00094 -0.00587 0.00000 0.00010 113 3PY -0.00015 0.00263 0.00073 0.00000 -0.00013 114 3PZ 0.00000 0.00000 0.00000 -0.00041 0.00000 115 4XX -0.00012 0.00013 -0.00025 0.00000 0.00000 116 4YY 0.00018 -0.00034 0.00044 0.00000 0.00000 117 4ZZ -0.00001 -0.00006 -0.00001 0.00000 0.00000 118 4XY 0.00013 0.00007 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 56 57 58 59 60 56 4YY 0.00100 57 4ZZ 0.00010 0.00094 58 4XY 0.00000 0.00000 0.00168 59 4XZ 0.00000 0.00000 0.00000 0.00036 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 61 5 C 1S 0.00001 0.00000 -0.00015 0.00000 0.00000 62 2S -0.00041 -0.00035 0.00169 0.00000 0.00000 63 2PX -0.00062 -0.00055 0.00257 0.00000 0.00000 64 2PY -0.00030 -0.00023 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00153 0.00083 66 3S -0.00086 -0.00060 0.00104 0.00000 0.00000 67 3PX -0.00079 -0.00042 0.00020 0.00000 0.00000 68 3PY -0.00027 -0.00016 -0.00012 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00118 0.00076 70 4XX -0.00013 -0.00003 -0.00012 0.00000 0.00000 71 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 73 4XY 0.00000 -0.00003 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00002 0.00000 0.00011 0.00000 0.00000 92 2S -0.00024 0.00011 0.00065 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00086 -0.00071 0.00337 0.00000 0.00000 97 2S -0.00124 -0.00111 0.00115 0.00000 0.00000 98 3PX -0.00007 -0.00004 0.00005 0.00000 0.00000 99 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 101 11 H 1S 0.00007 0.00000 0.00005 0.00000 0.00000 102 2S 0.00105 0.00011 0.00014 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00003 0.00000 0.00005 0.00000 0.00000 108 2PX 0.00007 0.00000 0.00007 0.00000 0.00000 109 2PY 0.00011 -0.00001 0.00014 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00005 111 3S 0.00015 0.00001 0.00019 0.00000 0.00000 112 3PX 0.00007 0.00003 0.00002 0.00000 0.00000 113 3PY 0.00017 0.00000 0.00011 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00025 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05225 62 2S -0.01342 0.32119 63 2PX 0.00000 0.00000 0.41078 64 2PY 0.00000 0.00000 0.00000 0.38704 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.36689 66 3S -0.03056 0.20684 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07511 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.04401 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.16311 70 4XX -0.00130 -0.00289 0.00000 0.00000 0.00000 71 4YY -0.00128 -0.00338 0.00000 0.00000 0.00000 72 4ZZ -0.00088 -0.01127 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 H 1S 0.00000 -0.00021 -0.00078 0.00000 0.00000 77 2S 0.00030 -0.00427 -0.01363 -0.00004 0.00000 78 3PX 0.00000 0.00001 0.00008 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00018 0.00035 0.00028 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00018 0.00035 0.00028 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 -0.00021 -0.00078 0.00000 0.00000 97 2S 0.00030 -0.00427 -0.01363 -0.00004 0.00000 98 3PX 0.00000 0.00001 0.00008 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 11 H 1S -0.00195 0.03037 0.00000 0.09489 0.00000 102 2S -0.00193 0.01804 0.00000 0.08047 0.00000 103 3PX 0.00000 0.00000 0.00111 0.00000 0.00000 104 3PY -0.00026 0.00292 0.00000 0.00281 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00153 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 108 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 109 2PY 0.00000 -0.00008 0.00000 -0.00021 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 111 3S 0.00007 -0.00098 0.00000 -0.00157 0.00000 112 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 113 3PY 0.00022 -0.00227 0.00000 -0.00138 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00196 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.29357 67 3PX 0.00000 0.05966 68 3PY 0.00000 0.00000 0.03723 69 3PZ 0.00000 0.00000 0.00000 0.22982 70 4XX -0.00286 0.00000 0.00000 0.00000 0.00122 71 4YY -0.00074 0.00000 0.00000 0.00000 -0.00024 72 4ZZ -0.00729 0.00000 0.00000 0.00000 0.00011 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 H 1S -0.00511 -0.00241 -0.00018 0.00000 0.00013 77 2S -0.02753 -0.01694 -0.00073 0.00000 0.00102 78 3PX -0.00001 0.00021 0.00000 0.00000 0.00001 79 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 81 7 H 1S 0.00014 0.00028 0.00005 0.00000 0.00000 82 2S 0.00271 0.00395 0.00087 0.00000 0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 87 2S 0.00056 0.00000 0.00099 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00014 0.00028 0.00005 0.00000 0.00000 92 2S 0.00271 0.00395 0.00087 0.00000 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00511 -0.00241 -0.00018 0.00000 0.00013 97 2S -0.02753 -0.01694 -0.00073 0.00000 0.00102 98 3PX -0.00001 0.00021 0.00000 0.00000 0.00001 99 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 101 11 H 1S 0.03061 0.00000 0.02649 0.00000 -0.00127 102 2S 0.02117 0.00000 0.02620 0.00000 -0.00443 103 3PX 0.00000 0.00046 0.00000 0.00000 0.00000 104 3PY 0.00127 0.00000 0.00011 0.00000 -0.00004 105 3PZ 0.00000 0.00000 0.00000 0.00164 0.00000 106 12 B 1S 0.00004 0.00000 0.00006 0.00000 0.00000 107 2S -0.00242 0.00000 -0.00327 0.00000 0.00000 108 2PX 0.00000 -0.00133 0.00000 0.00000 0.00000 109 2PY -0.00575 0.00000 -0.00627 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00224 0.00000 111 3S -0.01257 0.00000 -0.01030 0.00000 0.00002 112 3PX 0.00000 -0.00183 0.00000 0.00000 0.00000 113 3PY -0.01035 0.00000 -0.00291 0.00000 -0.00004 114 3PZ 0.00000 0.00000 0.00000 -0.01078 0.00000 115 4XX -0.00006 0.00000 -0.00014 0.00000 0.00000 116 4YY 0.00004 0.00000 0.00030 0.00000 0.00000 117 4ZZ 0.00003 0.00000 0.00004 0.00000 0.00000 118 4XY 0.00000 -0.00013 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 71 72 73 74 75 71 4YY 0.00141 72 4ZZ 0.00008 0.00092 73 4XY 0.00000 0.00000 0.00102 74 4XZ 0.00000 0.00000 0.00000 0.00072 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 76 6 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 77 2S -0.00040 0.00012 -0.00004 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00002 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 97 2S -0.00040 0.00012 -0.00004 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00497 -0.00072 0.00000 0.00000 0.00000 102 2S 0.00679 -0.00115 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 104 3PY 0.00009 -0.00006 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00003 0.00003 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 113 3PY 0.00018 0.00005 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.22495 77 2S 0.15714 0.29625 78 3PX 0.00000 0.00000 0.00040 79 3PY 0.00000 0.00000 0.00000 0.00023 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 81 7 H 1S -0.00002 -0.00171 0.00000 0.00000 0.00000 82 2S -0.00159 -0.01261 0.00000 -0.00006 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00002 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00026 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00002 -0.00117 0.00000 0.00000 0.00000 102 2S -0.00117 -0.00749 -0.00005 -0.00002 0.00000 103 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00030 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00061 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00064 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00019 0.00299 0.00000 0.00000 0.00000 112 3PX 0.00028 0.00322 0.00000 -0.00001 0.00000 113 3PY 0.00002 0.00088 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 7 H 1S 0.22340 82 2S 0.15933 0.29772 83 3PX 0.00000 0.00000 0.00046 84 3PY 0.00000 0.00000 0.00000 0.00029 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 86 8 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 87 2S -0.00053 -0.00168 -0.00002 -0.00001 0.00000 88 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00002 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00028 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00026 -0.00472 0.00002 0.00000 0.00000 108 2PX -0.00103 -0.01652 0.00012 0.00002 0.00000 109 2PY -0.00005 -0.00089 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 3S -0.00300 -0.01469 0.00002 0.00002 0.00000 112 3PX -0.00221 -0.01551 0.00018 0.00005 0.00000 113 3PY -0.00070 -0.00203 -0.00002 -0.00001 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 115 4XX 0.00010 0.00058 0.00001 0.00000 0.00000 116 4YY -0.00001 -0.00036 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY -0.00002 -0.00022 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8 H 1S 0.20563 87 2S 0.18121 0.38929 88 3PX 0.00000 0.00000 0.00004 89 3PY 0.00000 0.00000 0.00000 0.00033 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 91 9 H 1S 0.00000 -0.00053 0.00000 0.00000 0.00000 92 2S -0.00012 -0.00168 -0.00002 0.00000 0.00000 93 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 94 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00163 -0.00436 0.00000 -0.00012 0.00000 107 2S 0.02207 0.03352 0.00000 0.00119 0.00000 108 2PX 0.00000 0.00000 0.00046 0.00000 0.00000 109 2PY 0.07926 0.10885 0.00000 0.00205 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00039 111 3S 0.01005 -0.00320 0.00000 0.00038 0.00000 112 3PX 0.00000 0.00000 0.00021 0.00000 0.00000 113 3PY 0.02350 0.04147 0.00000 0.00006 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 115 4XX -0.00083 -0.00539 0.00000 -0.00002 0.00000 116 4YY 0.00546 0.00821 0.00000 0.00017 0.00000 117 4ZZ -0.00030 -0.00100 0.00000 -0.00002 0.00000 118 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 92 93 94 95 91 9 H 1S 0.22340 92 2S 0.15933 0.29772 93 3PX 0.00000 0.00000 0.00046 94 3PY 0.00000 0.00000 0.00000 0.00029 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 96 10 H 1S -0.00002 -0.00159 0.00000 0.00000 0.00000 97 2S -0.00171 -0.01261 0.00000 -0.00011 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00028 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00026 -0.00472 0.00002 0.00000 0.00000 108 2PX -0.00103 -0.01652 0.00012 0.00002 0.00000 109 2PY -0.00005 -0.00089 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 3S -0.00300 -0.01469 0.00002 0.00002 0.00000 112 3PX -0.00221 -0.01551 0.00018 0.00005 0.00000 113 3PY -0.00070 -0.00203 -0.00002 -0.00001 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 115 4XX 0.00010 0.00058 0.00001 0.00000 0.00000 116 4YY -0.00001 -0.00036 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY -0.00002 -0.00022 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.22495 97 2S 0.15714 0.29625 98 3PX 0.00000 0.00000 0.00040 99 3PY 0.00000 0.00000 0.00000 0.00023 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 101 11 H 1S -0.00002 -0.00117 0.00000 0.00000 0.00000 102 2S -0.00117 -0.00749 -0.00005 -0.00002 0.00000 103 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00030 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00061 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00064 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00019 0.00299 0.00000 0.00000 0.00000 112 3PX 0.00028 0.00322 0.00000 -0.00001 0.00000 113 3PY 0.00002 0.00088 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.22362 102 2S 0.15304 0.27306 103 3PX 0.00000 0.00000 0.00014 104 3PY 0.00000 0.00000 0.00000 0.00050 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00001 0.00008 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00001 0.00057 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00109 0.18422 108 2PX 0.00000 0.00000 0.30301 109 2PY 0.00000 0.00000 0.00000 0.28269 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.13298 111 3S -0.02234 0.12953 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.07391 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.04073 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.06903 115 4XX -0.00184 0.00210 0.00000 0.00000 0.00000 116 4YY -0.00192 0.00266 0.00000 0.00000 0.00000 117 4ZZ -0.00143 -0.00574 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.15349 112 3PX 0.00000 0.05330 113 3PY 0.00000 0.00000 0.02165 114 3PZ 0.00000 0.00000 0.00000 0.09268 115 4XX 0.00321 0.00000 0.00000 0.00000 0.00137 116 4YY 0.00109 0.00000 0.00000 0.00000 -0.00022 117 4ZZ -0.00327 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00132 117 4ZZ -0.00001 0.00049 118 4XY 0.00000 0.00000 0.00176 119 4XZ 0.00000 0.00000 0.00000 0.00037 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71147 3 2PX 0.71734 4 2PY 0.75679 5 2PZ 0.57135 6 3S 0.49825 7 3PX 0.20963 8 3PY 0.18566 9 3PZ 0.47023 10 4XX -0.00306 11 4YY -0.00175 12 4ZZ -0.02462 13 4XY 0.01552 14 4XZ 0.00320 15 4YZ 0.00662 16 2 C 1S 1.99220 17 2S 0.70196 18 2PX 0.73920 19 2PY 0.73787 20 2PZ 0.56415 21 3S 0.57498 22 3PX 0.15416 23 3PY 0.16565 24 3PZ 0.49087 25 4XX -0.00258 26 4YY -0.00162 27 4ZZ -0.02167 28 4XY 0.00739 29 4XZ 0.00065 30 4YZ 0.00414 31 3 C 1S 1.99220 32 2S 0.70196 33 2PX 0.73920 34 2PY 0.73787 35 2PZ 0.56415 36 3S 0.57498 37 3PX 0.15416 38 3PY 0.16565 39 3PZ 0.49086 40 4XX -0.00258 41 4YY -0.00162 42 4ZZ -0.02167 43 4XY 0.00739 44 4XZ 0.00065 45 4YZ 0.00414 46 4 C 1S 1.99189 47 2S 0.71147 48 2PX 0.71734 49 2PY 0.75679 50 2PZ 0.57135 51 3S 0.49825 52 3PX 0.20963 53 3PY 0.18566 54 3PZ 0.47023 55 4XX -0.00306 56 4YY -0.00175 57 4ZZ -0.02462 58 4XY 0.01552 59 4XZ 0.00320 60 4YZ 0.00662 61 5 C 1S 1.99185 62 2S 0.69911 63 2PX 0.74889 64 2PY 0.70393 65 2PZ 0.62501 66 3S 0.49661 67 3PX 0.17481 68 3PY 0.16420 69 3PZ 0.51420 70 4XX 0.00053 71 4YY 0.00003 72 4ZZ -0.02442 73 4XY 0.01004 74 4XZ 0.00644 75 4YZ 0.00153 76 6 H 1S 0.54550 77 2S 0.46799 78 3PX 0.00595 79 3PY 0.00357 80 3PZ 0.00301 81 7 H 1S 0.54367 82 2S 0.48378 83 3PX 0.00668 84 3PY 0.00365 85 3PZ 0.00327 86 8 H 1S 0.52181 87 2S 0.69716 88 3PX 0.00075 89 3PY 0.00414 90 3PZ 0.00090 91 9 H 1S 0.54367 92 2S 0.48378 93 3PX 0.00668 94 3PY 0.00365 95 3PZ 0.00327 96 10 H 1S 0.54550 97 2S 0.46799 98 3PX 0.00595 99 3PY 0.00357 100 3PZ 0.00301 101 11 H 1S 0.54445 102 2S 0.46892 103 3PX 0.00203 104 3PY 0.00744 105 3PZ 0.00364 106 12 B 1S 1.99142 107 2S 0.52333 108 2PX 0.63107 109 2PY 0.59859 110 2PZ 0.30107 111 3S 0.36571 112 3PX 0.17363 113 3PY 0.13839 114 3PZ 0.30468 115 4XX 0.01523 116 4YY 0.01805 117 4ZZ -0.01499 118 4XY 0.01641 119 4XZ 0.00454 120 4YZ 0.00301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860530 0.574395 -0.031083 -0.039689 0.528397 0.322508 2 C 0.574395 4.812265 -0.011862 -0.031083 -0.037343 -0.052688 3 C -0.031083 -0.011862 4.812266 0.574396 -0.037343 0.000211 4 C -0.039689 -0.031083 0.574396 4.860531 0.528396 0.007310 5 C 0.528397 -0.037343 -0.037343 0.528396 4.990175 -0.070262 6 H 0.322508 -0.052688 0.000211 0.007310 -0.070262 0.836349 7 H -0.043553 0.310657 0.003116 0.000826 0.008781 -0.016106 8 H 0.001127 -0.026239 -0.026240 0.001127 0.001590 -0.000189 9 H 0.000826 0.003116 0.310657 -0.043553 0.008781 0.000018 10 H 0.007310 0.000211 -0.052688 0.322508 -0.070262 -0.000271 11 H -0.054905 0.006200 0.006200 -0.054905 0.340038 -0.009979 12 B -0.017342 0.559711 0.559709 -0.017342 -0.078186 0.009128 7 8 9 10 11 12 1 C -0.043553 0.001127 0.000826 0.007310 -0.054905 -0.017342 2 C 0.310657 -0.026239 0.003116 0.000211 0.006200 0.559711 3 C 0.003116 -0.026240 0.310657 -0.052688 0.006200 0.559709 4 C 0.000826 0.001127 -0.043553 0.322508 -0.054905 -0.017342 5 C 0.008781 0.001590 0.008781 -0.070262 0.340038 -0.078186 6 H -0.016106 -0.000189 0.000018 -0.000271 -0.009979 0.009128 7 H 0.840789 -0.002380 -0.000154 0.000018 -0.000283 -0.060664 8 H -0.002380 0.957783 -0.002380 -0.000189 0.000012 0.320743 9 H -0.000154 -0.002380 0.840789 -0.016106 -0.000283 -0.060664 10 H 0.000018 -0.000189 -0.016106 0.836349 -0.009979 0.009128 11 H -0.000283 0.000012 -0.000283 -0.009979 0.803680 0.000675 12 B -0.060664 0.320743 -0.060664 0.009128 0.000675 3.845229 Mulliken atomic charges: 1 1 C -0.108521 2 C -0.107340 3 C -0.107340 4 C -0.108521 5 C -0.112762 6 H -0.026030 7 H -0.041046 8 H -0.224764 9 H -0.041046 10 H -0.026030 11 H -0.026472 12 B -0.070126 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.134552 2 C -0.148386 3 C -0.148386 4 C -0.134552 5 C -0.139234 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.294890 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 498.8854 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.8463 Z= 0.0000 Tot= 2.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8543 YY= -49.9604 ZZ= -41.9734 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4084 YY= -4.6977 ZZ= 3.2893 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 28.3940 ZZZ= 0.0000 XYY= 0.0001 XXY= 4.6394 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.6204 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7275 YYYY= -431.1327 ZZZZ= -47.1665 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= -0.0007 ZZZX= 0.0000 ZZZY= -0.0007 XXYY= -124.8685 XXZZ= -70.9383 YYZZ= -73.2480 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883735509339D+02 E-N=-8.921786414219D+02 KE= 2.169335742515D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -9.98376 15.88162 2 (A)--O -9.98374 15.88191 3 (A)--O -9.97444 15.88189 4 (A)--O -9.94509 15.88528 5 (A)--O -9.94508 15.88218 6 (A)--O -6.47351 10.79417 7 (A)--O -0.60440 1.48278 8 (A)--O -0.51956 1.54555 9 (A)--O -0.46082 1.45609 10 (A)--O -0.36651 1.37228 11 (A)--O -0.32169 1.19537 12 (A)--O -0.28950 1.00774 13 (A)--O -0.20935 1.12594 14 (A)--O -0.20375 1.19160 15 (A)--O -0.18997 1.35683 16 (A)--O -0.16884 1.19452 17 (A)--O -0.13213 0.90601 18 (A)--O -0.09165 1.08405 19 (A)--O -0.08377 1.29586 20 (A)--O -0.03494 1.07525 21 (A)--O 0.01094 0.96988 22 (A)--V 0.21470 1.28921 23 (A)--V 0.23249 1.09968 24 (A)--V 0.26829 0.88832 25 (A)--V 0.31517 0.94798 26 (A)--V 0.33511 0.98166 27 (A)--V 0.35287 1.10085 28 (A)--V 0.35784 1.10052 29 (A)--V 0.37027 1.38216 30 (A)--V 0.41017 1.12547 31 (A)--V 0.45221 0.95510 32 (A)--V 0.48962 1.08567 33 (A)--V 0.50922 1.51197 34 (A)--V 0.51675 1.42499 35 (A)--V 0.61203 1.54498 36 (A)--V 0.61783 1.44688 37 (A)--V 0.67919 1.65196 38 (A)--V 0.69090 1.42830 39 (A)--V 0.73803 1.92112 40 (A)--V 0.76090 1.99412 41 (A)--V 0.78828 1.97171 42 (A)--V 0.80227 2.08408 43 (A)--V 0.80416 2.14827 44 (A)--V 0.81754 2.12000 45 (A)--V 0.82596 2.29011 46 (A)--V 0.83739 2.66744 47 (A)--V 0.85614 2.20643 48 (A)--V 0.86860 2.26071 49 (A)--V 0.93701 2.30071 50 (A)--V 0.98930 2.23248 51 (A)--V 1.00620 2.60599 52 (A)--V 1.01161 2.49623 53 (A)--V 1.03240 2.51980 54 (A)--V 1.03474 2.49604 55 (A)--V 1.05592 2.57086 56 (A)--V 1.11351 2.43488 57 (A)--V 1.13416 2.82861 58 (A)--V 1.16344 2.25902 59 (A)--V 1.18814 2.36766 60 (A)--V 1.26629 2.03800 61 (A)--V 1.28278 2.04150 62 (A)--V 1.30655 2.27013 63 (A)--V 1.39438 2.30565 64 (A)--V 1.39746 2.14618 65 (A)--V 1.40915 2.06799 66 (A)--V 1.48836 2.37644 67 (A)--V 1.55974 2.40013 68 (A)--V 1.58317 2.45316 69 (A)--V 1.61777 2.46673 70 (A)--V 1.62225 2.48842 71 (A)--V 1.63727 2.53654 72 (A)--V 1.75579 2.53451 73 (A)--V 1.84657 2.88141 74 (A)--V 1.86831 2.74061 75 (A)--V 2.00410 3.01212 76 (A)--V 2.06995 3.10472 77 (A)--V 2.07257 3.20378 78 (A)--V 2.08979 2.87223 79 (A)--V 2.11658 3.22007 80 (A)--V 2.11763 2.87664 81 (A)--V 2.15262 3.22837 82 (A)--V 2.18616 3.29689 83 (A)--V 2.20396 2.97040 84 (A)--V 2.28185 3.35519 85 (A)--V 2.36348 3.29817 86 (A)--V 2.45629 3.44219 87 (A)--V 2.48182 3.43861 88 (A)--V 2.50349 3.43214 89 (A)--V 2.52053 3.56539 90 (A)--V 2.53008 3.13004 91 (A)--V 2.53661 3.48265 92 (A)--V 2.58789 3.34200 93 (A)--V 2.59189 3.31522 94 (A)--V 2.60330 3.31056 95 (A)--V 2.66645 3.94554 96 (A)--V 2.66847 3.77487 97 (A)--V 2.67682 3.77546 98 (A)--V 2.73902 3.47396 99 (A)--V 2.74832 3.77537 100 (A)--V 2.77916 3.58988 101 (A)--V 2.81025 3.81262 102 (A)--V 2.88087 3.95724 103 (A)--V 2.91976 3.74711 104 (A)--V 2.93106 4.24289 105 (A)--V 3.13321 4.23595 106 (A)--V 3.19474 4.50751 107 (A)--V 3.24194 4.69913 108 (A)--V 3.31678 4.54407 109 (A)--V 3.41490 4.72386 110 (A)--V 3.42240 4.84342 111 (A)--V 3.50883 4.93450 112 (A)--V 3.62012 5.37781 113 (A)--V 3.66286 5.26169 114 (A)--V 3.86819 7.27129 115 (A)--V 4.07553 6.01659 116 (A)--V 4.38379 10.06245 117 (A)--V 4.41712 10.15866 118 (A)--V 4.61103 10.12662 119 (A)--V 4.68166 9.93054 120 (A)--V 4.95136 10.03801 Total kinetic energy from orbitals= 2.169335742515D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: MO analysis boron Storage needed: 43764 in NPA, 58119 in NBO ( 6290991 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -9.83439 2 C 1 S Val( 2S) 0.94978 0.04278 3 C 1 S Ryd( 3S) 0.00058 1.38119 4 C 1 S Ryd( 4S) 0.00004 4.23402 5 C 1 px Val( 2p) 1.12964 0.16047 6 C 1 px Ryd( 3p) 0.00524 1.14837 7 C 1 py Val( 2p) 1.11636 0.16480 8 C 1 py Ryd( 3p) 0.00454 1.01557 9 C 1 pz Val( 2p) 1.04147 0.10335 10 C 1 pz Ryd( 3p) 0.00090 0.81630 11 C 1 dxy Ryd( 3d) 0.00097 2.76985 12 C 1 dxz Ryd( 3d) 0.00029 2.11514 13 C 1 dyz Ryd( 3d) 0.00065 2.14748 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.66461 15 C 1 dz2 Ryd( 3d) 0.00036 2.54246 16 C 2 S Cor( 1S) 1.99901 -9.79379 17 C 2 S Val( 2S) 1.04966 0.00473 18 C 2 S Ryd( 3S) 0.00099 1.34729 19 C 2 S Ryd( 4S) 0.00002 4.55838 20 C 2 px Val( 2p) 1.28833 0.13840 21 C 2 px Ryd( 3p) 0.00476 1.33841 22 C 2 py Val( 2p) 1.14509 0.16503 23 C 2 py Ryd( 3p) 0.00335 1.00766 24 C 2 pz Val( 2p) 1.09416 0.11694 25 C 2 pz Ryd( 3p) 0.00078 0.85680 26 C 2 dxy Ryd( 3d) 0.00038 2.69006 27 C 2 dxz Ryd( 3d) 0.00006 2.13388 28 C 2 dyz Ryd( 3d) 0.00039 2.16641 29 C 2 dx2y2 Ryd( 3d) 0.00070 2.75199 30 C 2 dz2 Ryd( 3d) 0.00035 2.53024 31 C 3 S Cor( 1S) 1.99901 -9.79379 32 C 3 S Val( 2S) 1.04966 0.00473 33 C 3 S Ryd( 3S) 0.00099 1.34728 34 C 3 S Ryd( 4S) 0.00002 4.55838 35 C 3 px Val( 2p) 1.28833 0.13840 36 C 3 px Ryd( 3p) 0.00476 1.33840 37 C 3 py Val( 2p) 1.14509 0.16503 38 C 3 py Ryd( 3p) 0.00335 1.00766 39 C 3 pz Val( 2p) 1.09416 0.11694 40 C 3 pz Ryd( 3p) 0.00078 0.85680 41 C 3 dxy Ryd( 3d) 0.00038 2.69006 42 C 3 dxz Ryd( 3d) 0.00006 2.13388 43 C 3 dyz Ryd( 3d) 0.00039 2.16641 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.75199 45 C 3 dz2 Ryd( 3d) 0.00035 2.53024 46 C 4 S Cor( 1S) 1.99910 -9.83439 47 C 4 S Val( 2S) 0.94978 0.04278 48 C 4 S Ryd( 3S) 0.00058 1.38119 49 C 4 S Ryd( 4S) 0.00004 4.23402 50 C 4 px Val( 2p) 1.12964 0.16047 51 C 4 px Ryd( 3p) 0.00524 1.14837 52 C 4 py Val( 2p) 1.11636 0.16480 53 C 4 py Ryd( 3p) 0.00454 1.01557 54 C 4 pz Val( 2p) 1.04147 0.10335 55 C 4 pz Ryd( 3p) 0.00090 0.81630 56 C 4 dxy Ryd( 3d) 0.00097 2.76985 57 C 4 dxz Ryd( 3d) 0.00029 2.11514 58 C 4 dyz Ryd( 3d) 0.00065 2.14748 59 C 4 dx2y2 Ryd( 3d) 0.00054 2.66461 60 C 4 dz2 Ryd( 3d) 0.00036 2.54246 61 C 5 S Cor( 1S) 1.99907 -9.82776 62 C 5 S Val( 2S) 0.94714 0.04236 63 C 5 S Ryd( 3S) 0.00059 1.30943 64 C 5 S Ryd( 4S) 0.00004 4.34051 65 C 5 px Val( 2p) 1.07116 0.16907 66 C 5 px Ryd( 3p) 0.00441 0.88742 67 C 5 py Val( 2p) 1.16273 0.15609 68 C 5 py Ryd( 3p) 0.00430 1.31003 69 C 5 pz Val( 2p) 1.14601 0.09997 70 C 5 pz Ryd( 3p) 0.00209 0.81844 71 C 5 dxy Ryd( 3d) 0.00057 2.64928 72 C 5 dxz Ryd( 3d) 0.00052 2.15630 73 C 5 dyz Ryd( 3d) 0.00016 2.11168 74 C 5 dx2y2 Ryd( 3d) 0.00077 2.78210 75 C 5 dz2 Ryd( 3d) 0.00037 2.53567 76 H 6 S Val( 1S) 0.81834 0.24453 77 H 6 S Ryd( 2S) 0.00197 0.76095 78 H 6 px Ryd( 2p) 0.00033 3.04796 79 H 6 py Ryd( 2p) 0.00017 2.85328 80 H 6 pz Ryd( 2p) 0.00017 2.41155 81 H 7 S Val( 1S) 0.81396 0.26589 82 H 7 S Ryd( 2S) 0.00143 0.79835 83 H 7 px Ryd( 2p) 0.00037 3.11527 84 H 7 py Ryd( 2p) 0.00020 2.75432 85 H 7 pz Ryd( 2p) 0.00019 2.42947 86 H 8 S Val( 1S) 1.09598 0.20756 87 H 8 S Ryd( 2S) 0.00012 0.93810 88 H 8 px Ryd( 2p) 0.00001 2.60788 89 H 8 py Ryd( 2p) 0.00037 3.12594 90 H 8 pz Ryd( 2p) 0.00004 2.43477 91 H 9 S Val( 1S) 0.81396 0.26589 92 H 9 S Ryd( 2S) 0.00143 0.79835 93 H 9 px Ryd( 2p) 0.00037 3.11527 94 H 9 py Ryd( 2p) 0.00020 2.75433 95 H 9 pz Ryd( 2p) 0.00019 2.42947 96 H 10 S Val( 1S) 0.81834 0.24453 97 H 10 S Ryd( 2S) 0.00197 0.76095 98 H 10 px Ryd( 2p) 0.00033 3.04797 99 H 10 py Ryd( 2p) 0.00017 2.85328 100 H 10 pz Ryd( 2p) 0.00017 2.41155 101 H 11 S Val( 1S) 0.81225 0.24695 102 H 11 S Ryd( 2S) 0.00130 0.75047 103 H 11 px Ryd( 2p) 0.00008 2.71354 104 H 11 py Ryd( 2p) 0.00040 3.19831 105 H 11 pz Ryd( 2p) 0.00021 2.41606 106 B 12 S Cor( 1S) 1.99906 -6.36926 107 B 12 S Val( 2S) 0.67847 0.28698 108 B 12 S Ryd( 3S) 0.00040 1.21445 109 B 12 S Ryd( 4S) 0.00020 3.13827 110 B 12 px Val( 2p) 0.69905 0.36604 111 B 12 px Ryd( 3p) 0.00376 0.66674 112 B 12 py Val( 2p) 0.83936 0.39676 113 B 12 py Ryd( 3p) 0.00308 0.81585 114 B 12 pz Val( 2p) 0.57055 0.23026 115 B 12 pz Ryd( 3p) 0.00183 0.68198 116 B 12 dxy Ryd( 3d) 0.00082 2.22909 117 B 12 dxz Ryd( 3d) 0.00022 1.75811 118 B 12 dyz Ryd( 3d) 0.00026 1.72011 119 B 12 dx2y2 Ryd( 3d) 0.00070 2.32782 120 B 12 dz2 Ryd( 3d) 0.00033 2.07450 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25048 1.99910 4.23725 0.01413 6.25048 C 2 -0.58803 1.99901 4.57723 0.01178 6.58803 C 3 -0.58803 1.99901 4.57723 0.01178 6.58803 C 4 -0.25048 1.99910 4.23725 0.01413 6.25048 C 5 -0.33994 1.99907 4.32703 0.01384 6.33994 H 6 0.17903 0.00000 0.81834 0.00263 0.82097 H 7 0.18386 0.00000 0.81396 0.00218 0.81614 H 8 -0.09652 0.00000 1.09598 0.00054 1.09652 H 9 0.18386 0.00000 0.81396 0.00218 0.81614 H 10 0.17903 0.00000 0.81834 0.00263 0.82097 H 11 0.18576 0.00000 0.81225 0.00199 0.81424 B 12 0.20192 1.99906 2.78742 0.01160 4.79808 ======================================================================= * Total * -1.00000 11.99436 29.91624 0.08940 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91624 ( 99.7208% of 30) Natural Minimal Basis 41.91060 ( 99.7871% of 42) Natural Rydberg Basis 0.08940 ( 0.2129% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 2 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 3 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.38)3p( 0.01) H 6 1S( 0.82) H 7 1S( 0.81) H 8 1S( 1.10) H 9 1S( 0.81) H 10 1S( 0.82) H 11 1S( 0.81) B 12 [core]2S( 0.68)2p( 2.11)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.10619 2.89381 6 12 0 3 3 3 0.49 2(2) 1.90 39.10619 2.89381 6 12 0 3 3 3 0.49 3(1) 1.80 39.10619 2.89381 6 12 0 3 3 3 0.49 4(2) 1.80 39.10619 2.89381 6 12 0 3 3 3 0.49 5(1) 1.70 40.37205 1.62795 6 14 0 1 1 3 0.49 6(2) 1.70 40.45450 1.54550 6 14 0 1 1 3 0.40 7(3) 1.70 40.37205 1.62795 6 14 0 1 1 3 0.49 8(4) 1.70 40.45450 1.54550 6 14 0 1 1 3 0.40 9(1) 1.60 40.45450 1.54550 6 14 0 1 1 3 0.40 10(2) 1.60 40.37205 1.62795 6 14 0 1 1 3 0.49 11(3) 1.60 40.45450 1.54550 6 14 0 1 1 3 0.40 12(1) 1.50 40.45450 1.54550 6 14 0 1 1 3 0.40 13(2) 1.50 40.37205 1.62795 6 14 0 1 1 3 0.49 14(3) 1.50 40.45450 1.54550 6 14 0 1 1 3 0.40 15(1) 1.70 40.45450 1.54550 6 14 0 1 1 3 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99438 ( 99.953% of 12) Valence Lewis 28.46012 ( 94.867% of 30) ================== ============================ Total Lewis 40.45450 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48629 ( 3.539% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54550 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98270) BD ( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.0576 -0.0311 -0.7868 -0.0164 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0150 -0.0098 ( 49.23%) 0.7016* C 2 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 0.0028 -0.0270 0.8201 0.0353 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0173 -0.0123 2. (1.76874) BD ( 2) C 1 - C 2 ( 48.13%) 0.6937* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0031 -0.0171 0.0000 0.0000 ( 51.87%) 0.7202* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0016 0.0185 0.0000 0.0000 3. (1.97968) BD ( 1) C 1 - C 5 ( 49.96%) 0.7068* C 1 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.6873 0.0034 0.4134 0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0080 -0.0107 ( 50.04%) 0.7074* C 5 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7062 -0.0328 -0.3754 0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 0.0078 -0.0107 4. (1.98568) BD ( 1) C 1 - H 6 ( 59.32%) 0.7702* C 1 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 0.7230 -0.0089 -0.4562 0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0070 0.0111 ( 40.68%) 0.6378* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0187 0.0116 0.0000 5. (1.98422) BD ( 1) C 2 - H 7 ( 59.41%) 0.7708* C 2 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 0.7905 -0.0002 0.3471 0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 -0.0149 0.0119 ( 40.59%) 0.6371* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0191 -0.0100 0.0000 6. (1.96997) BD ( 1) C 2 - B 12 ( 66.70%) 0.8167* C 2 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 0.6118 -0.0293 -0.4524 -0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0041 -0.0057 ( 33.30%) 0.5770* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 -0.7056 -0.0393 0.4070 -0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0082 -0.0133 7. (1.98270) BD ( 1) C 3 - C 4 ( 49.23%) 0.7016* C 3 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 50.77%) 0.7125* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0576 0.0311 -0.7868 -0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 8. (1.76874) BD ( 2) C 3 - C 4 ( 51.87%) 0.7202* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 -0.0016 0.0185 0.0000 0.0000 ( 48.13%) 0.6937* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 -0.0031 -0.0171 0.0000 0.0000 9. (1.98422) BD ( 1) C 3 - H 9 ( 59.41%) 0.7708* C 3 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) 0.0003 -0.5040 0.0051 0.0025 -0.7905 0.0002 0.3471 0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 -0.0149 0.0119 ( 40.59%) 0.6371* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0191 -0.0100 0.0000 10. (1.96997) BD ( 1) C 3 - B 12 ( 66.70%) 0.8167* C 3 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 0.6118 -0.0293 0.4524 0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0041 0.0057 ( 33.30%) 0.5770* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 -0.7056 -0.0393 -0.4070 0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 -0.0082 0.0133 11. (1.97968) BD ( 1) C 4 - C 5 ( 49.96%) 0.7068* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 -0.6873 -0.0034 0.4134 0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0080 -0.0107 ( 50.04%) 0.7074* C 5 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.7062 0.0328 -0.3754 0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 12. (1.98568) BD ( 1) C 4 - H 10 ( 59.32%) 0.7702* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 0.7230 -0.0089 0.4562 -0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 0.0070 -0.0111 ( 40.68%) 0.6378* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0187 -0.0116 0.0000 13. (1.98505) BD ( 1) C 5 - H 11 ( 59.44%) 0.7710* C 5 s( 28.23%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5312 0.0116 -0.0020 0.0000 0.0000 0.8469 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0110 ( 40.56%) 0.6368* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 -0.0217 0.0000 14. (1.98608) BD ( 1) H 8 - B 12 ( 55.09%) 0.7422* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 0.0180 0.0000 ( 44.91%) 0.6701* B 12 s( 33.16%)p 2.01( 66.79%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 0.0000 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0105 15. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99902) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99907) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14700) LP ( 1) C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0282 0.0000 0.0000 -0.0088 0.0000 0.0000 22. (0.57241) LP*( 1) B 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0536 0.0000 0.0000 0.0199 0.0000 0.0000 23. (0.00520) RY*( 1) C 1 s( 0.03%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0068 -0.0078 0.0191 0.8881 -0.0213 -0.3600 0.0000 0.0000 -0.2692 0.0000 0.0000 0.0808 -0.0402 24. (0.00313) RY*( 2) C 1 s( 0.17%)p99.99( 97.82%)d11.51( 2.01%) 0.0000 0.0009 0.0406 -0.0098 -0.0253 0.3684 -0.0292 0.9170 0.0000 0.0000 -0.0510 0.0000 0.0000 -0.1321 0.0025 25. (0.00098) RY*( 3) C 1 s( 0.00%)p 1.00( 2.46%)d39.60( 97.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.1561 0.0000 0.4824 0.8618 0.0000 0.0000 26. (0.00045) RY*( 4) C 1 s( 0.00%)p 1.00( 87.14%)d 0.15( 12.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9334 0.0000 0.2129 -0.2885 0.0000 0.0000 27. (0.00030) RY*( 5) C 1 s( 86.28%)p 0.01( 1.01%)d 0.15( 12.71%) 0.0000 0.0021 0.9227 0.1070 0.0215 -0.0857 -0.0025 -0.0482 0.0000 0.0000 -0.3032 0.0000 0.0000 -0.1839 0.0361 28. (0.00013) RY*( 6) C 1 s( 11.08%)p 0.19( 2.09%)d 7.83( 86.83%) 0.0000 0.0034 0.3301 0.0429 -0.0101 0.1204 -0.0206 0.0767 0.0000 0.0000 0.5095 0.0000 0.0000 0.7773 0.0671 29. (0.00005) RY*( 7) C 1 s( 64.75%)p 0.00( 0.02%)d 0.54( 35.24%) 30. (0.00001) RY*( 8) C 1 s( 2.30%)p 3.12( 7.18%)d39.37( 90.53%) 31. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 10.43%)d 8.59( 89.57%) 32. (0.00001) RY*(10) C 1 s( 35.41%)p 0.00( 0.07%)d 1.82( 64.52%) 33. (0.00345) RY*( 1) C 2 s( 0.47%)p99.99( 94.05%)d11.59( 5.47%) 0.0000 -0.0331 0.0602 0.0029 -0.0221 -0.9659 -0.0124 0.0838 0.0000 0.0000 -0.2204 0.0000 0.0000 -0.0769 0.0159 34. (0.00206) RY*( 2) C 2 s( 1.84%)p51.87( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1318 -0.0302 -0.0034 -0.0506 0.0342 -0.9741 0.0000 0.0000 -0.0599 0.0000 0.0000 -0.1594 0.0052 35. (0.00089) RY*( 3) C 2 s( 0.00%)p 1.00( 70.11%)d 0.43( 29.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8373 0.0000 -0.1117 0.5352 0.0000 0.0000 36. (0.00017) RY*( 4) C 2 s( 88.57%)p 0.01( 0.65%)d 0.12( 10.78%) 0.0000 0.0008 0.9313 -0.1357 -0.0073 0.0032 0.0233 0.0769 0.0000 0.0000 0.1676 0.0000 0.0000 0.2642 -0.0998 37. (0.00006) RY*( 5) C 2 s( 0.00%)p 1.00( 15.92%)d 5.28( 84.08%) 38. (0.00006) RY*( 6) C 2 s( 1.03%)p 1.46( 1.50%)d94.97( 97.47%) 39. (0.00001) RY*( 7) C 2 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 40. (0.00001) RY*( 8) C 2 s( 1.44%)p 0.11( 0.15%)d68.50( 98.41%) 41. (0.00001) RY*( 9) C 2 s( 7.00%)p 1.19( 8.35%)d12.09( 84.65%) 42. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 14.01%)d 6.14( 85.99%) 43. (0.00345) RY*( 1) C 3 s( 0.47%)p99.99( 94.05%)d11.59( 5.47%) 0.0000 -0.0331 0.0601 0.0029 0.0221 0.9659 -0.0124 0.0837 0.0000 0.0000 0.2204 0.0000 0.0000 -0.0769 0.0159 44. (0.00206) RY*( 2) C 3 s( 1.84%)p51.87( 95.26%)d 1.58( 2.90%) 0.0000 0.0086 0.1318 -0.0302 0.0034 0.0505 0.0342 -0.9741 0.0000 0.0000 0.0599 0.0000 0.0000 -0.1594 0.0052 45. (0.00089) RY*( 3) C 3 s( 0.00%)p 1.00( 70.11%)d 0.43( 29.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8373 0.0000 0.1117 0.5352 0.0000 0.0000 46. (0.00017) RY*( 4) C 3 s( 88.56%)p 0.01( 0.65%)d 0.12( 10.78%) 0.0000 0.0008 0.9313 -0.1357 0.0073 -0.0032 0.0233 0.0769 0.0000 0.0000 -0.1676 0.0000 0.0000 0.2642 -0.0998 47. (0.00006) RY*( 5) C 3 s( 0.00%)p 1.00( 15.92%)d 5.28( 84.08%) 48. (0.00006) RY*( 6) C 3 s( 1.03%)p 1.46( 1.50%)d94.94( 97.47%) 49. (0.00001) RY*( 7) C 3 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 50. (0.00001) RY*( 8) C 3 s( 1.44%)p 0.11( 0.15%)d68.50( 98.41%) 51. (0.00001) RY*( 9) C 3 s( 7.00%)p 1.19( 8.35%)d12.09( 84.65%) 52. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 14.01%)d 6.14( 85.99%) 53. (0.00520) RY*( 1) C 4 s( 0.03%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0068 -0.0078 -0.0191 -0.8881 -0.0213 -0.3600 0.0000 0.0000 0.2692 0.0000 0.0000 0.0808 -0.0402 54. (0.00313) RY*( 2) C 4 s( 0.17%)p99.99( 97.82%)d11.50( 2.01%) 0.0000 0.0009 0.0406 -0.0098 0.0253 -0.3684 -0.0292 0.9170 0.0000 0.0000 0.0510 0.0000 0.0000 -0.1321 0.0025 55. (0.00098) RY*( 3) C 4 s( 0.00%)p 1.00( 2.46%)d39.60( 97.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.1561 0.0000 -0.4824 0.8618 0.0000 0.0000 56. (0.00045) RY*( 4) C 4 s( 0.00%)p 1.00( 87.14%)d 0.15( 12.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9334 0.0000 -0.2130 -0.2885 0.0000 0.0000 57. (0.00030) RY*( 5) C 4 s( 86.28%)p 0.01( 1.01%)d 0.15( 12.71%) 0.0000 0.0021 0.9227 0.1070 -0.0215 0.0857 -0.0025 -0.0482 0.0000 0.0000 0.3033 0.0000 0.0000 -0.1839 0.0361 58. (0.00013) RY*( 6) C 4 s( 11.08%)p 0.19( 2.09%)d 7.83( 86.83%) 0.0000 0.0034 0.3301 0.0429 0.0101 -0.1204 -0.0206 0.0767 0.0000 0.0000 -0.5095 0.0000 0.0000 0.7773 0.0671 59. (0.00005) RY*( 7) C 4 s( 64.75%)p 0.00( 0.02%)d 0.54( 35.24%) 60. (0.00001) RY*( 8) C 4 s( 2.30%)p 3.12( 7.18%)d39.37( 90.53%) 61. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 10.43%)d 8.59( 89.57%) 62. (0.00001) RY*(10) C 4 s( 35.41%)p 0.00( 0.07%)d 1.82( 64.52%) 63. (0.00434) RY*( 1) C 5 s( 0.02%)p99.99( 93.01%)d99.99( 6.97%) 0.0000 0.0118 -0.0022 0.0035 0.0000 0.0000 -0.0219 -0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2619 -0.0337 64. (0.00250) RY*( 2) C 5 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 -0.0429 0.9880 0.0000 0.0000 0.0000 0.0000 0.1486 0.0000 0.0000 0.0000 0.0000 65. (0.00126) RY*( 3) C 5 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 0.9690 0.0000 0.0000 -0.2459 0.0000 0.0000 66. (0.00052) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 67. (0.00036) RY*( 5) C 5 s( 98.75%)p 0.00( 0.10%)d 0.01( 1.14%) 0.0000 0.0014 0.9864 0.1203 0.0000 0.0000 -0.0165 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1013 -0.0344 68. (0.00012) RY*( 6) C 5 s( 0.00%)p 1.00( 2.25%)d43.51( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0261 -0.1476 0.0000 0.0000 0.0000 0.0000 0.9887 0.0000 0.0000 0.0000 0.0000 69. (0.00005) RY*( 7) C 5 s( 58.45%)p 0.00( 0.07%)d 0.71( 41.48%) 70. (0.00001) RY*( 8) C 5 s( 2.94%)p 2.31( 6.78%)d30.72( 90.28%) 71. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 6.05%)d15.52( 93.95%) 72. (0.00001) RY*(10) C 5 s( 39.87%)p 0.00( 0.08%)d 1.51( 60.05%) 73. (0.00198) RY*( 1) H 6 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0035 -0.0148 0.0000 74. (0.00017) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 75. (0.00007) RY*( 3) H 6 s( 0.01%)p99.99( 99.99%) 76. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 77. (0.00144) RY*( 1) H 7 s( 99.27%)p 0.01( 0.73%) -0.0017 0.9963 0.0794 -0.0323 0.0000 78. (0.00019) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 79. (0.00016) RY*( 3) H 7 s( 0.45%)p99.99( 99.55%) 0.0005 0.0670 -0.4857 0.8715 0.0000 80. (0.00001) RY*( 4) H 7 s( 0.33%)p99.99( 99.67%) 81. (0.00012) RY*( 1) H 8 s( 99.90%)p 0.00( 0.10%) -0.0007 0.9995 0.0000 0.0312 0.0000 82. (0.00004) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 3) H 8 s( 0.13%)p99.99( 99.87%) 84. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 85. (0.00144) RY*( 1) H 9 s( 99.26%)p 0.01( 0.74%) -0.0017 0.9963 -0.0794 -0.0323 0.0000 86. (0.00019) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 87. (0.00016) RY*( 3) H 9 s( 0.45%)p99.99( 99.55%) 0.0005 0.0670 0.4858 0.8715 0.0000 88. (0.00001) RY*( 4) H 9 s( 0.33%)p99.99( 99.67%) 89. (0.00198) RY*( 1) H 10 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0035 -0.0148 0.0000 90. (0.00017) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 91. (0.00007) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 92. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 93. (0.00131) RY*( 1) H 11 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 -0.0206 0.0000 94. (0.00021) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 95. (0.00008) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 97. (0.00330) RY*( 1) B 12 s( 3.33%)p27.23( 90.57%)d 1.84( 6.11%) 0.0000 -0.0078 0.1735 0.0556 0.0000 0.0000 -0.0132 -0.9516 0.0000 0.0000 0.0000 0.0000 0.0000 0.2443 0.0373 98. (0.00207) RY*( 2) B 12 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.0536 0.9968 0.0000 0.0000 0.0000 0.0000 -0.0598 0.0000 0.0000 0.0000 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.38%)p 0.02( 1.65%)d 0.05( 4.97%) 0.0000 0.0027 0.9117 0.3202 0.0000 0.0000 0.0133 0.1277 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2229 0.0042 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.75%)d 0.17( 14.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0421 0.9250 0.0000 0.0000 0.3775 0.0000 0.0000 101. (0.00022) RY*( 5) B 12 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 0.0000 1.0000 0.0000 0.0000 0.0000 102. (0.00013) RY*( 6) B 12 s( 94.11%)p 0.00( 0.02%)d 0.06( 5.87%) 0.0000 0.0025 -0.3191 0.9161 0.0000 0.0000 -0.0113 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.2413 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 104. (0.00002) RY*( 8) B 12 s( 3.30%)p 2.12( 7.00%)d27.17( 89.70%) 105. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 14.29%)d 6.00( 85.71%) 106. (0.00001) RY*(10) B 12 s( 5.92%)p 0.14( 0.82%)d15.76( 93.26%) 107. (0.01821) BD*( 1) C 1 - C 2 ( 49.23%) 0.7016* C 1 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 0.0576 0.0311 0.7868 0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0150 0.0098 ( 50.77%) -0.7125* C 2 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 -0.5698 0.0200 -0.0010 -0.0028 0.0270 -0.8201 -0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 0.0173 0.0123 108. (0.36760) BD*( 2) C 1 - C 2 ( 51.87%) 0.7202* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0031 -0.0171 0.0000 0.0000 ( 48.13%) -0.6937* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 0.0016 0.0185 0.0000 0.0000 109. (0.01838) BD*( 1) C 1 - C 5 ( 50.04%) 0.7074* C 1 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 0.6873 0.0034 0.4134 0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0080 -0.0107 ( 49.96%) -0.7068* C 5 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7062 -0.0328 -0.3754 0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 0.0078 -0.0107 110. (0.01843) BD*( 1) C 1 - H 6 ( 40.68%) 0.6378* C 1 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) -0.0003 0.5180 0.0134 -0.0012 -0.7230 0.0089 0.4562 -0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0070 -0.0111 ( 59.32%) -0.7702* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0187 -0.0116 0.0000 111. (0.01519) BD*( 1) C 2 - H 7 ( 40.59%) 0.6371* C 2 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 -0.7905 0.0002 -0.3471 -0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 0.0149 -0.0119 ( 59.41%) -0.7708* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0191 0.0100 0.0000 112. (0.01031) BD*( 1) C 2 - B 12 ( 33.30%) 0.5770* C 2 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 -0.6479 -0.0159 -0.0012 -0.6118 0.0293 0.4524 0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.7056 0.0393 -0.4070 0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0082 0.0133 113. (0.01821) BD*( 1) C 3 - C 4 ( 50.77%) 0.7125* C 3 s( 32.50%)p 2.08( 67.45%)d 0.00( 0.05%) 0.0000 0.5698 -0.0200 0.0010 -0.0028 0.0270 0.8201 0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 49.23%) -0.7016* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0576 0.0311 -0.7868 -0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 114. (0.36760) BD*( 2) C 3 - C 4 ( 48.13%) 0.6937* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0054 0.0000 0.0016 -0.0185 0.0000 0.0000 ( 51.87%) -0.7202* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0213 0.0000 0.0031 0.0171 0.0000 0.0000 115. (0.01519) BD*( 1) C 3 - H 9 ( 40.59%) 0.6371* C 3 s( 25.41%)p 2.93( 74.54%)d 0.00( 0.05%) -0.0003 0.5040 -0.0051 -0.0025 0.7905 -0.0002 -0.3471 -0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0149 -0.0119 ( 59.41%) -0.7708* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0191 0.0100 0.0000 116. (0.01031) BD*( 1) C 3 - B 12 ( 33.30%) 0.5770* C 3 s( 42.00%)p 1.38( 57.99%)d 0.00( 0.01%) 0.0000 0.6479 0.0159 0.0012 -0.6118 0.0293 -0.4524 -0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 0.0041 -0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.7056 0.0393 0.4070 -0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 0.0082 -0.0133 117. (0.01838) BD*( 1) C 4 - C 5 ( 50.04%) 0.7074* C 4 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0001 0.5960 -0.0075 0.0006 -0.6873 -0.0034 0.4134 0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0080 -0.0107 ( 49.96%) -0.7068* C 5 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.7062 0.0328 -0.3754 0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 118. (0.01843) BD*( 1) C 4 - H 10 ( 40.68%) 0.6378* C 4 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0003 -0.5180 -0.0134 0.0012 -0.7230 0.0089 -0.4562 0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0070 0.0111 ( 59.32%) -0.7702* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0187 0.0116 0.0000 119. (0.01274) BD*( 1) C 5 - H 11 ( 40.56%) 0.6368* C 5 s( 28.23%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0116 0.0020 0.0000 0.0000 -0.8469 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.0110 ( 59.44%) -0.7710* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 0.0217 0.0000 120. (0.00489) BD*( 1) H 8 - B 12 ( 44.91%) 0.6701* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0000 -0.0180 0.0000 ( 55.09%) -0.7422* B 12 s( 33.16%)p 2.01( 66.79%)d 0.00( 0.06%) 0.0005 -0.5758 -0.0069 0.0060 0.0000 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 0.0105 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 267.6 90.0 263.7 3.9 90.0 91.6 4.0 2. BD ( 2) C 1 - C 2 90.0 267.6 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 5 90.0 29.8 90.0 32.8 3.1 90.0 206.1 3.7 6. BD ( 1) C 2 - B 12 90.0 327.6 90.0 321.6 5.9 90.0 151.9 4.4 7. BD ( 1) C 3 - C 4 90.0 92.4 90.0 88.4 4.0 90.0 276.3 3.9 8. BD ( 2) C 3 - C 4 90.0 92.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 3 - B 12 90.0 212.4 90.0 218.4 5.9 90.0 28.1 4.4 11. BD ( 1) C 4 - C 5 90.0 150.2 90.0 147.2 3.1 90.0 333.9 3.7 21. LP ( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- 108. BD*( 2) C 1 - C 2 90.0 267.6 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) C 3 - C 4 90.0 92.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 63. RY*( 1) C 5 0.63 1.92 0.031 1. BD ( 1) C 1 - C 2 / 64. RY*( 2) C 5 1.30 1.38 0.038 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) B 12 0.81 1.11 0.027 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - C 5 3.32 1.25 0.057 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 6 1.32 1.11 0.034 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - H 7 0.89 1.12 0.028 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - B 12 3.47 1.21 0.058 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 2.33 1.11 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 8 - B 12 1.12 1.16 0.032 2. BD ( 2) C 1 - C 2 / 21. LP ( 1) C 5 37.20 0.13 0.083 2. BD ( 2) C 1 - C 2 / 22. LP*( 1) B 12 24.26 0.25 0.077 2. BD ( 2) C 1 - C 2 / 65. RY*( 3) C 5 1.40 0.91 0.034 2. BD ( 2) C 1 - C 2 /100. RY*( 4) B 12 0.87 0.85 0.026 2. BD ( 2) C 1 - C 2 /108. BD*( 2) C 1 - C 2 0.70 0.28 0.013 3. BD ( 1) C 1 - C 5 / 33. RY*( 1) C 2 1.40 1.94 0.047 3. BD ( 1) C 1 - C 5 / 54. RY*( 2) C 4 1.77 1.40 0.045 3. BD ( 1) C 1 - C 5 /107. BD*( 1) C 1 - C 2 3.21 1.27 0.057 3. BD ( 1) C 1 - C 5 /110. BD*( 1) C 1 - H 6 0.88 1.11 0.028 3. BD ( 1) C 1 - C 5 /111. BD*( 1) C 2 - H 7 1.97 1.13 0.042 3. BD ( 1) C 1 - C 5 /117. BD*( 1) C 4 - C 5 2.90 1.25 0.054 3. BD ( 1) C 1 - C 5 /118. BD*( 1) C 4 - H 10 2.23 1.11 0.044 3. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 1.18 1.12 0.032 4. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 0.90 1.78 0.036 4. BD ( 1) C 1 - H 6 / 63. RY*( 1) C 5 1.04 1.77 0.038 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.60 1.12 0.023 4. BD ( 1) C 1 - H 6 /112. BD*( 1) C 2 - B 12 2.75 1.06 0.048 4. BD ( 1) C 1 - H 6 /117. BD*( 1) C 4 - C 5 3.68 1.09 0.057 5. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 1.07 1.71 0.038 5. BD ( 1) C 2 - H 7 / 97. RY*( 1) B 12 0.54 1.20 0.023 5. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.51 1.09 0.021 5. BD ( 1) C 2 - H 7 /109. BD*( 1) C 1 - C 5 4.46 1.07 0.062 5. BD ( 1) C 2 - H 7 /112. BD*( 1) C 2 - B 12 1.32 1.03 0.033 5. BD ( 1) C 2 - H 7 /116. BD*( 1) C 3 - B 12 0.94 1.03 0.028 6. BD ( 1) C 2 - B 12 / 23. RY*( 1) C 1 1.20 1.74 0.041 6. BD ( 1) C 2 - B 12 / 24. RY*( 2) C 1 1.20 1.25 0.035 6. BD ( 1) C 2 - B 12 / 44. RY*( 2) C 3 0.83 1.39 0.031 6. BD ( 1) C 2 - B 12 / 77. RY*( 1) H 7 0.86 1.15 0.028 6. BD ( 1) C 2 - B 12 /107. BD*( 1) C 1 - C 2 4.65 1.12 0.065 6. BD ( 1) C 2 - B 12 /110. BD*( 1) C 1 - H 6 4.26 0.96 0.057 6. BD ( 1) C 2 - B 12 /111. BD*( 1) C 2 - H 7 1.94 0.98 0.039 6. BD ( 1) C 2 - B 12 /115. BD*( 1) C 3 - H 9 3.12 0.98 0.049 6. BD ( 1) C 2 - B 12 /116. BD*( 1) C 3 - B 12 0.57 1.06 0.022 7. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 5 0.63 1.92 0.031 7. BD ( 1) C 3 - C 4 / 64. RY*( 2) C 5 1.30 1.38 0.038 7. BD ( 1) C 3 - C 4 / 98. RY*( 2) B 12 0.81 1.11 0.027 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 3 - H 9 0.89 1.12 0.028 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 3 - B 12 3.47 1.21 0.058 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - C 5 3.32 1.25 0.057 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - H 10 1.32 1.11 0.034 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.33 1.11 0.045 7. BD ( 1) C 3 - C 4 /120. BD*( 1) H 8 - B 12 1.12 1.16 0.032 8. BD ( 2) C 3 - C 4 / 21. LP ( 1) C 5 37.20 0.13 0.083 8. BD ( 2) C 3 - C 4 / 22. LP*( 1) B 12 24.26 0.25 0.077 8. BD ( 2) C 3 - C 4 / 65. RY*( 3) C 5 1.40 0.91 0.034 8. BD ( 2) C 3 - C 4 /100. RY*( 4) B 12 0.87 0.85 0.026 8. BD ( 2) C 3 - C 4 /114. BD*( 2) C 3 - C 4 0.70 0.28 0.013 9. BD ( 1) C 3 - H 9 / 53. RY*( 1) C 4 1.07 1.71 0.038 9. BD ( 1) C 3 - H 9 / 97. RY*( 1) B 12 0.54 1.20 0.023 9. BD ( 1) C 3 - H 9 /112. BD*( 1) C 2 - B 12 0.94 1.03 0.028 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.51 1.09 0.021 9. BD ( 1) C 3 - H 9 /116. BD*( 1) C 3 - B 12 1.32 1.03 0.033 9. BD ( 1) C 3 - H 9 /117. BD*( 1) C 4 - C 5 4.46 1.07 0.062 10. BD ( 1) C 3 - B 12 / 34. RY*( 2) C 2 0.83 1.39 0.031 10. BD ( 1) C 3 - B 12 / 53. RY*( 1) C 4 1.20 1.74 0.041 10. BD ( 1) C 3 - B 12 / 54. RY*( 2) C 4 1.20 1.25 0.035 10. BD ( 1) C 3 - B 12 / 85. RY*( 1) H 9 0.86 1.15 0.028 10. BD ( 1) C 3 - B 12 /111. BD*( 1) C 2 - H 7 3.12 0.98 0.049 10. BD ( 1) C 3 - B 12 /112. BD*( 1) C 2 - B 12 0.57 1.06 0.022 10. BD ( 1) C 3 - B 12 /113. BD*( 1) C 3 - C 4 4.65 1.12 0.065 10. BD ( 1) C 3 - B 12 /115. BD*( 1) C 3 - H 9 1.94 0.98 0.039 10. BD ( 1) C 3 - B 12 /118. BD*( 1) C 4 - H 10 4.26 0.96 0.057 11. BD ( 1) C 4 - C 5 / 24. RY*( 2) C 1 1.77 1.40 0.045 11. BD ( 1) C 4 - C 5 / 43. RY*( 1) C 3 1.40 1.94 0.047 11. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - C 5 2.90 1.25 0.054 11. BD ( 1) C 4 - C 5 /110. BD*( 1) C 1 - H 6 2.23 1.11 0.044 11. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 3.21 1.27 0.057 11. BD ( 1) C 4 - C 5 /115. BD*( 1) C 3 - H 9 1.97 1.13 0.042 11. BD ( 1) C 4 - C 5 /118. BD*( 1) C 4 - H 10 0.88 1.11 0.028 11. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.18 1.12 0.032 12. BD ( 1) C 4 - H 10 / 43. RY*( 1) C 3 0.90 1.78 0.036 12. BD ( 1) C 4 - H 10 / 63. RY*( 1) C 5 1.04 1.77 0.038 12. BD ( 1) C 4 - H 10 /109. BD*( 1) C 1 - C 5 3.68 1.09 0.057 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.60 1.12 0.023 12. BD ( 1) C 4 - H 10 /116. BD*( 1) C 3 - B 12 2.75 1.06 0.048 13. BD ( 1) C 5 - H 11 / 23. RY*( 1) C 1 1.08 1.74 0.039 13. BD ( 1) C 5 - H 11 / 53. RY*( 1) C 4 1.08 1.74 0.039 13. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 2 3.37 1.12 0.055 13. BD ( 1) C 5 - H 11 /109. BD*( 1) C 1 - C 5 0.65 1.10 0.024 13. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.37 1.12 0.055 13. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - C 5 0.65 1.10 0.024 14. BD ( 1) H 8 - B 12 / 33. RY*( 1) C 2 0.82 1.64 0.033 14. BD ( 1) H 8 - B 12 / 43. RY*( 1) C 3 0.82 1.64 0.033 14. BD ( 1) H 8 - B 12 /107. BD*( 1) C 1 - C 2 2.86 0.97 0.047 14. BD ( 1) H 8 - B 12 /113. BD*( 1) C 3 - C 4 2.86 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 2.08 10.91 0.134 15. CR ( 1) C 1 / 64. RY*( 2) C 5 1.54 10.75 0.115 15. CR ( 1) C 1 /111. BD*( 1) C 2 - H 7 0.56 10.49 0.068 15. CR ( 1) C 1 /112. BD*( 1) C 2 - B 12 1.09 10.58 0.096 15. CR ( 1) C 1 /117. BD*( 1) C 4 - C 5 0.75 10.62 0.080 15. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.75 10.48 0.080 16. CR ( 1) C 2 / 24. RY*( 2) C 1 2.01 10.72 0.131 16. CR ( 1) C 2 / 97. RY*( 1) B 12 0.50 10.70 0.066 16. CR ( 1) C 2 / 98. RY*( 2) B 12 1.65 10.44 0.117 16. CR ( 1) C 2 /109. BD*( 1) C 1 - C 5 0.90 10.57 0.088 16. CR ( 1) C 2 /110. BD*( 1) C 1 - H 6 0.87 10.43 0.085 16. CR ( 1) C 2 /112. BD*( 1) C 2 - B 12 0.97 10.54 0.091 17. CR ( 1) C 3 / 54. RY*( 2) C 4 2.01 10.72 0.131 17. CR ( 1) C 3 / 97. RY*( 1) B 12 0.50 10.70 0.066 17. CR ( 1) C 3 / 98. RY*( 2) B 12 1.65 10.44 0.117 17. CR ( 1) C 3 /116. BD*( 1) C 3 - B 12 0.97 10.54 0.091 17. CR ( 1) C 3 /117. BD*( 1) C 4 - C 5 0.90 10.57 0.088 17. CR ( 1) C 3 /118. BD*( 1) C 4 - H 10 0.87 10.43 0.085 18. CR ( 1) C 4 / 44. RY*( 2) C 3 2.08 10.91 0.134 18. CR ( 1) C 4 / 64. RY*( 2) C 5 1.54 10.75 0.115 18. CR ( 1) C 4 /109. BD*( 1) C 1 - C 5 0.75 10.62 0.080 18. CR ( 1) C 4 /115. BD*( 1) C 3 - H 9 0.56 10.49 0.068 18. CR ( 1) C 4 /116. BD*( 1) C 3 - B 12 1.09 10.58 0.096 18. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.75 10.48 0.080 19. CR ( 1) C 5 / 23. RY*( 1) C 1 0.50 11.25 0.067 19. CR ( 1) C 5 / 24. RY*( 2) C 1 1.38 10.76 0.109 19. CR ( 1) C 5 / 27. RY*( 5) C 1 0.62 11.24 0.075 19. CR ( 1) C 5 / 53. RY*( 1) C 4 0.50 11.25 0.067 19. CR ( 1) C 5 / 54. RY*( 2) C 4 1.38 10.76 0.109 19. CR ( 1) C 5 / 57. RY*( 5) C 4 0.62 11.24 0.075 19. CR ( 1) C 5 /107. BD*( 1) C 1 - C 2 0.84 10.63 0.085 19. CR ( 1) C 5 /110. BD*( 1) C 1 - H 6 0.66 10.47 0.074 19. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.84 10.63 0.085 19. CR ( 1) C 5 /118. BD*( 1) C 4 - H 10 0.66 10.47 0.074 20. CR ( 1) B 12 / 33. RY*( 1) C 2 0.56 7.84 0.059 20. CR ( 1) B 12 / 43. RY*( 1) C 3 0.56 7.84 0.059 20. CR ( 1) B 12 /107. BD*( 1) C 1 - C 2 0.95 7.17 0.074 20. CR ( 1) B 12 /111. BD*( 1) C 2 - H 7 1.27 7.03 0.084 20. CR ( 1) B 12 /113. BD*( 1) C 3 - C 4 0.95 7.17 0.074 20. CR ( 1) B 12 /115. BD*( 1) C 3 - H 9 1.27 7.03 0.084 21. LP ( 1) C 5 / 25. RY*( 3) C 1 1.02 2.03 0.054 21. LP ( 1) C 5 / 26. RY*( 4) C 1 1.33 0.86 0.040 21. LP ( 1) C 5 / 55. RY*( 3) C 4 1.02 2.03 0.054 21. LP ( 1) C 5 / 56. RY*( 4) C 4 1.33 0.86 0.040 21. LP ( 1) C 5 / 65. RY*( 3) C 5 2.85 0.78 0.056 21. LP ( 1) C 5 /108. BD*( 2) C 1 - C 2 71.56 0.15 0.107 21. LP ( 1) C 5 /114. BD*( 2) C 3 - C 4 71.56 0.15 0.107 22. LP*( 1) B 12 / 37. RY*( 5) C 2 0.76 1.71 0.060 22. LP*( 1) B 12 / 47. RY*( 5) C 3 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 3.36 0.60 0.075 22. LP*( 1) B 12 /108. BD*( 2) C 1 - C 2 174.32 0.02 0.086 22. LP*( 1) B 12 /114. BD*( 2) C 3 - C 4 174.32 0.02 0.086 108. BD*( 2) C 1 - C 2 / 26. RY*( 4) C 1 2.42 0.71 0.086 108. BD*( 2) C 1 - C 2 / 35. RY*( 3) C 2 2.01 0.99 0.093 114. BD*( 2) C 3 - C 4 / 45. RY*( 3) C 3 2.01 0.99 0.093 114. BD*( 2) C 3 - C 4 / 56. RY*( 4) C 4 2.42 0.71 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.98270 -0.46505 112(g),109(g),119(v),110(g) 64(v),120(v),111(g),98(v) 63(v) 2. BD ( 2) C 1 - C 2 1.76874 -0.02909 21(v),22(v),65(v),100(v) 108(g) 3. BD ( 1) C 1 - C 5 1.97968 -0.46990 107(g),117(g),118(v),111(v) 54(v),33(v),119(g),110(g) 4. BD ( 1) C 1 - H 6 1.98568 -0.31399 117(v),112(v),63(v),33(v) 107(g) 5. BD ( 1) C 2 - H 7 1.98422 -0.28862 109(v),112(g),23(v),116(v) 97(v),107(g) 6. BD ( 1) C 2 - B 12 1.96997 -0.31756 107(g),110(v),115(v),111(g) 24(v),23(v),77(v),44(v) 116(g) 7. BD ( 1) C 3 - C 4 1.98270 -0.46505 116(g),117(g),119(v),118(g) 64(v),120(v),115(g),98(v) 63(v) 8. BD ( 2) C 3 - C 4 1.76874 -0.02909 21(v),22(v),65(v),100(v) 114(g) 9. BD ( 1) C 3 - H 9 1.98422 -0.28862 117(v),116(g),53(v),112(v) 97(v),113(g) 10. BD ( 1) C 3 - B 12 1.96997 -0.31756 113(g),118(v),111(v),115(g) 54(v),53(v),85(v),34(v) 112(g) 11. BD ( 1) C 4 - C 5 1.97968 -0.46990 113(g),109(g),110(v),115(v) 24(v),43(v),119(g),118(g) 12. BD ( 1) C 4 - H 10 1.98568 -0.31399 109(v),116(v),63(v),43(v) 113(g) 13. BD ( 1) C 5 - H 11 1.98505 -0.31751 107(v),113(v),23(v),53(v) 109(g),117(g) 14. BD ( 1) H 8 - B 12 1.98608 -0.17249 107(v),113(v),33(v),43(v) 15. CR ( 1) C 1 1.99910 -9.83482 34(v),64(v),112(v),119(v) 117(v),111(v) 16. CR ( 1) C 2 1.99902 -9.79405 24(v),98(v),112(g),109(v) 110(v),97(v) 17. CR ( 1) C 3 1.99902 -9.79405 54(v),98(v),116(g),117(v) 118(v),97(v) 18. CR ( 1) C 4 1.99910 -9.83482 44(v),64(v),116(v),119(v) 109(v),115(v) 19. CR ( 1) C 5 1.99907 -9.82820 24(v),54(v),107(v),113(v) 110(v),118(v),27(v),57(v) 23(v),53(v) 20. CR ( 1) B 12 1.99907 -6.36952 111(v),115(v),107(v),113(v) 33(v),43(v) 21. LP ( 1) C 5 1.14700 0.09688 108(v),114(v),65(g),26(v) 56(v),25(v),55(v) 22. LP*( 1) B 12 0.57241 0.22264 108(v),114(v),100(g),37(v) 47(v) 23. RY*( 1) C 1 0.00520 1.41836 24. RY*( 2) C 1 0.00313 0.93082 25. RY*( 3) C 1 0.00098 2.12667 26. RY*( 4) C 1 0.00045 0.96125 27. RY*( 5) C 1 0.00030 1.40706 28. RY*( 6) C 1 0.00013 2.44284 29. RY*( 7) C 1 0.00005 3.88016 30. RY*( 8) C 1 0.00001 2.59403 31. RY*( 9) C 1 0.00000 1.99277 32. RY*( 10) C 1 0.00001 3.06368 33. RY*( 1) C 2 0.00345 1.46826 34. RY*( 2) C 2 0.00206 1.07542 35. RY*( 3) C 2 0.00089 1.23456 36. RY*( 4) C 2 0.00017 1.62196 37. RY*( 5) C 2 0.00006 1.93699 38. RY*( 6) C 2 0.00006 2.61669 39. RY*( 7) C 2 0.00001 4.46463 40. RY*( 8) C 2 0.00001 2.47186 41. RY*( 9) C 2 0.00001 2.49279 42. RY*( 10) C 2 0.00000 1.98554 43. RY*( 1) C 3 0.00345 1.46826 44. RY*( 2) C 3 0.00206 1.07541 45. RY*( 3) C 3 0.00089 1.23456 46. RY*( 4) C 3 0.00017 1.62196 47. RY*( 5) C 3 0.00006 1.93699 48. RY*( 6) C 3 0.00006 2.61668 49. RY*( 7) C 3 0.00001 4.46463 50. RY*( 8) C 3 0.00001 2.47186 51. RY*( 9) C 3 0.00001 2.49280 52. RY*( 10) C 3 0.00000 1.98554 53. RY*( 1) C 4 0.00520 1.41836 54. RY*( 2) C 4 0.00313 0.93082 55. RY*( 3) C 4 0.00098 2.12668 56. RY*( 4) C 4 0.00045 0.96125 57. RY*( 5) C 4 0.00030 1.40706 58. RY*( 6) C 4 0.00013 2.44284 59. RY*( 7) C 4 0.00005 3.88015 60. RY*( 8) C 4 0.00001 2.59403 61. RY*( 9) C 4 0.00000 1.99277 62. RY*( 10) C 4 0.00001 3.06368 63. RY*( 1) C 5 0.00434 1.45187 64. RY*( 2) C 5 0.00250 0.91389 65. RY*( 3) C 5 0.00126 0.88084 66. RY*( 4) C 5 0.00052 2.15630 67. RY*( 5) C 5 0.00036 1.23360 68. RY*( 6) C 5 0.00012 2.60830 69. RY*( 7) C 5 0.00005 3.75936 70. RY*( 8) C 5 0.00001 2.64378 71. RY*( 9) C 5 0.00000 2.05237 72. RY*( 10) C 5 0.00001 3.18364 73. RY*( 1) H 6 0.00198 0.76307 74. RY*( 2) H 6 0.00017 2.41155 75. RY*( 3) H 6 0.00007 2.71216 76. RY*( 4) H 6 0.00001 3.18080 77. RY*( 1) H 7 0.00144 0.83143 78. RY*( 2) H 7 0.00019 2.42947 79. RY*( 3) H 7 0.00016 2.65086 80. RY*( 4) H 7 0.00001 3.18074 81. RY*( 1) H 8 0.00012 0.94496 82. RY*( 2) H 8 0.00004 2.43477 83. RY*( 3) H 8 0.00001 3.11674 84. RY*( 4) H 8 0.00001 2.60788 85. RY*( 1) H 9 0.00144 0.83143 86. RY*( 2) H 9 0.00019 2.42947 87. RY*( 3) H 9 0.00016 2.65086 88. RY*( 4) H 9 0.00001 3.18074 89. RY*( 1) H 10 0.00198 0.76307 90. RY*( 2) H 10 0.00017 2.41155 91. RY*( 3) H 10 0.00007 2.71216 92. RY*( 4) H 10 0.00001 3.18080 93. RY*( 1) H 11 0.00131 0.75701 94. RY*( 2) H 11 0.00021 2.41606 95. RY*( 3) H 11 0.00008 2.71354 96. RY*( 4) H 11 0.00001 3.18635 97. RY*( 1) B 12 0.00330 0.90914 98. RY*( 2) B 12 0.00207 0.64586 99. RY*( 3) B 12 0.00025 0.87161 100. RY*( 4) B 12 0.00022 0.81816 101. RY*( 5) B 12 0.00022 1.75811 102. RY*( 6) B 12 0.00013 3.59380 103. RY*( 7) B 12 0.00008 2.22545 104. RY*( 8) B 12 0.00002 2.14089 105. RY*( 9) B 12 0.00000 1.59155 106. RY*( 10) B 12 0.00001 2.04836 107. BD*( 1) C 1 - C 2 0.01821 0.80132 108. BD*( 2) C 1 - C 2 0.36760 0.24761 114(r),22(v),21(v),26(g) 35(g) 109. BD*( 1) C 1 - C 5 0.01838 0.78083 110. BD*( 1) C 1 - H 6 0.01843 0.64028 111. BD*( 1) C 2 - H 7 0.01519 0.65965 112. BD*( 1) C 2 - B 12 0.01031 0.74529 113. BD*( 1) C 3 - C 4 0.01821 0.80132 114. BD*( 2) C 3 - C 4 0.36760 0.24761 108(r),22(v),21(v),56(g) 45(g) 115. BD*( 1) C 3 - H 9 0.01519 0.65965 116. BD*( 1) C 3 - B 12 0.01031 0.74529 117. BD*( 1) C 4 - C 5 0.01838 0.78083 118. BD*( 1) C 4 - H 10 0.01843 0.64028 119. BD*( 1) C 5 - H 11 0.01274 0.64562 120. BD*( 1) H 8 - B 12 0.00489 0.69165 ------------------------------- Total Lewis 40.45450 ( 96.3202%) Valence non-Lewis 1.48629 ( 3.5388%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1|1|UNPC-UNK|SP|RB3LYP|6-31G(d,p)|C5H6B1(1-)|PCUSER|10-Mar-2011|0||# r b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||MO analysis boron|| -1,1|C,0,-1.21944065,0.6770191,0.000001|C,0,-1.27776791,-0.72058153,-0 .00000453|C,0,1.27776222,-0.7205893,-0.0000037|C,0,1.21944675,0.677010 16,0.|C,0,0.00000459,1.37511141,0.00000782|H,0,-2.14191959,1.27060719, 0.00000406|H,0,-2.28254492,-1.16026135,-0.00000521|H,0,-0.00000538,-2. 75135975,-0.00000856|H,0,2.28253393,-1.16028139,-0.00000331|H,0,2.1419 2873,1.27059371,0.00000442|H,0,0.00000954,2.46670432,0.0000157|B,0,-0. 00000647,-1.53276435,-0.00000313||Version=IA32W-G03RevE.01|State=1-A|H F=-219.020525|RMSD=3.236e-006|Thermal=0.|Dipole=0.0000047,1.1198042,0. 000006|PG=C01 [X(C5H6B1)]||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 13:19:27 2011.