Entering Gaussian System, Link 0=g03 Input=c00011.gjf Output=c00011.log Initial command: l1.exe .\gxx.inp c00011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------- m-Chlorophenol -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28085 -0.9333 -0.00001 C 0.11742 -0.9083 0. C 0.76869 0.32454 0. C 0.06677 1.5267 0. C -1.33039 1.47585 0. C -2.00977 0.26183 0. H 0.69307 -1.82998 0. Cl 2.52884 0.34779 0.00001 H 0.59688 2.47227 0.00001 H -1.89501 2.40399 0. H -3.09375 0.21587 -0.00001 O -1.98885 -2.10115 -0.00001 H -1.37194 -2.84936 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280849 -0.933304 -0.000006 2 6 0 0.117421 -0.908305 -0.000003 3 6 0 0.768692 0.324539 0.000003 4 6 0 0.066775 1.526703 0.000005 5 6 0 -1.330387 1.475853 0.000002 6 6 0 -2.009767 0.261830 -0.000003 7 1 0 0.693069 -1.829978 -0.000004 8 17 0 2.528840 0.347793 0.000006 9 1 0 0.596880 2.472265 0.000009 10 1 0 -1.895011 2.403986 0.000004 11 1 0 -3.093752 0.215866 -0.000006 12 8 0 -1.988854 -2.101146 -0.000010 13 1 0 -1.371941 -2.849355 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398493 0.000000 3 C 2.404742 1.394294 0.000000 4 C 2.804946 2.435534 1.392080 0.000000 5 C 2.409666 2.789329 2.394088 1.398087 0.000000 6 C 1.399881 2.427785 2.779166 2.431446 1.391189 7 H 2.168035 1.086670 2.155843 3.414608 3.875937 8 Cl 4.019320 2.718956 1.760301 2.729760 4.020715 9 H 3.888929 3.414401 2.154588 1.084020 2.169607 10 H 3.393331 3.875713 3.379262 2.149006 1.086384 11 H 2.146441 3.402263 3.863972 3.421582 2.167261 12 O 1.365696 2.420592 3.672602 4.169760 3.637100 13 H 1.918215 2.446605 3.828304 4.606494 4.325408 6 7 8 9 10 6 C 0.000000 7 H 3.417745 0.000000 8 Cl 4.539420 2.848287 0.000000 9 H 3.417694 4.303318 2.871559 0.000000 10 H 2.145227 4.962319 4.878359 2.492826 0.000000 11 H 1.084959 4.304125 5.624139 4.325748 2.494964 12 O 2.363068 2.695597 5.138760 5.253771 4.506109 13 H 3.175893 2.302911 5.043595 5.674143 5.279317 11 12 13 11 H 0.000000 12 O 2.566972 0.000000 13 H 3.515710 0.969741 0.000000 Stoichiometry C6H5ClO Framework group C1[X(C6H5ClO)] Deg. of freedom 33 Full point group C1 NOp 1 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 1.514234 -0.467682 0.000006 2 6 0 0.183371 -0.897318 0.000003 3 6 0 -0.832388 0.057821 -0.000003 4 6 0 -0.558089 1.422609 -0.000005 5 6 0 0.780106 1.827432 -0.000002 6 6 0 1.816354 0.899209 0.000003 7 1 0 -0.062406 -1.955829 0.000004 8 17 0 -2.505020 -0.490778 -0.000006 9 1 0 -1.366096 2.145261 -0.000009 10 1 0 1.013360 2.888480 -0.000004 11 1 0 2.856701 1.207129 0.000006 12 8 0 2.562591 -1.342938 0.000010 13 1 0 2.221545 -2.250730 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4364446 1.1833259 0.8802242 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.861486656311 -0.883791187360 0.000011131271 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.861486656311 -0.883791187360 0.000011131271 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.861486656311 -0.883791187360 0.000011131271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.861486656311 -0.883791187360 0.000011131271 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.346520227798 -1.695685842983 0.000004859648 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.346520227798 -1.695685842983 0.000004859648 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.346520227798 -1.695685842983 0.000004859648 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.346520227798 -1.695685842983 0.000004859648 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.572984946415 0.109265746051 -0.000004806112 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.572984946415 0.109265746051 -0.000004806112 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.572984946415 0.109265746051 -0.000004806112 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.572984946415 0.109265746051 -0.000004806112 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.054635837560 2.688342274086 -0.000008780584 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.054635837560 2.688342274086 -0.000008780584 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.054635837560 2.688342274086 -0.000008780584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.054635837560 2.688342274086 -0.000008780584 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.474186022530 3.453345469942 -0.000003701189 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.474186022530 3.453345469942 -0.000003701189 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.474186022530 3.453345469942 -0.000003701189 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.474186022530 3.453345469942 -0.000003701189 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.432410917852 1.699257956992 0.000006187748 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.432410917852 1.699257956992 0.000006187748 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.432410917852 1.699257956992 0.000006187748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.432410917852 1.699257956992 0.000006187748 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.117931162321 -3.695981811051 0.000007119761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.117931162321 -3.695981811051 0.000007119761 0.1612777588D+00 0.1000000000D+01 Atom Cl8 Shell 27 S 6 bf 93 - 93 -4.733802434523 -0.927435907020 -0.000012221775 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl8 Shell 28 SP 6 bf 94 - 97 -4.733802434523 -0.927435907020 -0.000012221775 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl8 Shell 29 SP 3 bf 98 - 101 -4.733802434523 -0.927435907020 -0.000012221775 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl8 Shell 30 SP 1 bf 102 - 105 -4.733802434523 -0.927435907020 -0.000012221775 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl8 Shell 31 D 1 bf 106 - 111 -4.733802434523 -0.927435907020 -0.000012221775 0.7500000000D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 112 - 112 -2.581546405308 4.053955828337 -0.000016256907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 33 S 1 bf 113 - 113 -2.581546405308 4.053955828337 -0.000016256907 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 1.914972829234 5.458435953352 -0.000006866669 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 115 - 115 1.914972829234 5.458435953352 -0.000006866669 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 116 - 116 5.398381687614 2.281143669277 0.000010602715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 117 - 117 5.398381687614 2.281143669277 0.000010602715 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 4.842594340811 -2.537785760155 0.000019354415 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 39 SP 3 bf 119 - 122 4.842594340811 -2.537785760155 0.000019354415 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 40 SP 1 bf 123 - 126 4.842594340811 -2.537785760155 0.000019354415 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 4.842594340811 -2.537785760155 0.000019354415 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 42 S 3 bf 133 - 133 4.198111468094 -4.253263639701 0.000028991262 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 43 S 1 bf 134 - 134 4.198111468094 -4.253263639701 0.000028991262 0.1612777588D+00 0.1000000000D+01 There are 134 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. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.2670613808 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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) (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) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -767.060948231 A.U. after 14 cycles Convg = 0.4843D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 31 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.99D-15 Conv= 1.00D-12. Inverted reduced A of dimension 232 with in-core refinement. Isotropic polarizability for W= 0.000000 70.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54855 -19.18994 -10.26390 -10.25669 -10.20476 Alpha occ. eigenvalues -- -10.20458 -10.19794 -10.19461 -9.46487 -7.22881 Alpha occ. eigenvalues -- -7.21915 -7.21884 -1.07068 -0.88926 -0.83352 Alpha occ. eigenvalues -- -0.75449 -0.73739 -0.63642 -0.60255 -0.55243 Alpha occ. eigenvalues -- -0.51204 -0.47997 -0.44949 -0.43443 -0.42040 Alpha occ. eigenvalues -- -0.40206 -0.38121 -0.37281 -0.35774 -0.31867 Alpha occ. eigenvalues -- -0.31312 -0.25369 -0.23103 Alpha virt. eigenvalues -- -0.01362 0.00169 0.02698 0.05969 0.11241 Alpha virt. eigenvalues -- 0.14182 0.15255 0.16459 0.18059 0.23594 Alpha virt. eigenvalues -- 0.26410 0.28560 0.31200 0.33295 0.40020 Alpha virt. eigenvalues -- 0.41192 0.42634 0.44447 0.50243 0.50656 Alpha virt. eigenvalues -- 0.51790 0.53109 0.56881 0.58681 0.59567 Alpha virt. eigenvalues -- 0.60379 0.60476 0.61043 0.63439 0.64939 Alpha virt. eigenvalues -- 0.65889 0.73752 0.74005 0.76345 0.81957 Alpha virt. eigenvalues -- 0.83097 0.84092 0.85561 0.87350 0.89091 Alpha virt. eigenvalues -- 0.90222 0.91354 0.93215 0.94016 0.95098 Alpha virt. eigenvalues -- 0.97635 1.02160 1.05785 1.09317 1.12634 Alpha virt. eigenvalues -- 1.16488 1.19357 1.23056 1.26404 1.35009 Alpha virt. eigenvalues -- 1.35165 1.37023 1.43045 1.44374 1.46418 Alpha virt. eigenvalues -- 1.46959 1.55248 1.68165 1.72246 1.74738 Alpha virt. eigenvalues -- 1.77280 1.85107 1.89339 1.92120 1.93454 Alpha virt. eigenvalues -- 1.96500 1.96523 2.05990 2.10452 2.12691 Alpha virt. eigenvalues -- 2.13123 2.23344 2.24921 2.29102 2.29334 Alpha virt. eigenvalues -- 2.39733 2.48392 2.51740 2.55354 2.63995 Alpha virt. eigenvalues -- 2.64022 2.68572 2.71475 2.74914 2.83388 Alpha virt. eigenvalues -- 2.94447 3.08835 3.37593 3.92435 4.05094 Alpha virt. eigenvalues -- 4.09439 4.16186 4.25212 4.34634 4.40011 Alpha virt. eigenvalues -- 4.71003 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54855 -19.18994 -10.26390 -10.25669 -10.20476 1 1 C 1S 0.00000 -0.00004 0.99295 -0.00023 -0.00474 2 2S -0.00001 0.00016 0.04930 0.00009 -0.00089 3 2PX 0.00000 0.00037 0.00060 -0.00002 0.00033 4 2PY 0.00000 -0.00024 -0.00061 0.00000 0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00007 -0.00032 -0.01956 -0.00310 0.00929 7 3PX -0.00013 -0.00369 0.00857 0.00154 -0.00479 8 3PY 0.00008 0.00232 -0.00689 -0.00105 0.00098 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00001 -0.00856 0.00010 -0.00041 11 4YY 0.00000 -0.00006 -0.00874 0.00003 -0.00029 12 4ZZ -0.00001 -0.00008 -0.00934 0.00005 -0.00018 13 4XY 0.00001 0.00003 -0.00037 0.00001 -0.00010 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 0.00003 0.00423 0.00507 0.99260 17 2S 0.00002 0.00024 -0.00064 -0.00036 0.05007 18 2PX 0.00001 -0.00007 -0.00027 0.00024 0.00007 19 2PY 0.00000 0.00003 -0.00020 -0.00025 0.00032 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00007 -0.00305 0.01240 0.00729 -0.02062 22 3PX 0.00003 0.00010 0.00274 -0.00092 -0.00140 23 3PY -0.00004 -0.00207 0.00678 0.00293 -0.00528 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00004 -0.00009 -0.00049 -0.00040 -0.00920 26 4YY 0.00001 -0.00005 -0.00021 -0.00029 -0.00932 27 4ZZ -0.00001 0.00006 -0.00034 -0.00024 -0.00954 28 4XY 0.00001 0.00002 0.00005 0.00009 -0.00002 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 -0.00001 0.00028 0.99288 -0.00552 32 2S 0.00009 -0.00005 0.00017 0.04928 -0.00091 33 2PX -0.00004 0.00006 -0.00010 -0.00060 -0.00034 34 2PY -0.00001 -0.00003 0.00004 -0.00028 0.00020 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00005 0.00179 -0.00694 -0.01833 0.00940 37 3PX -0.00010 0.00079 -0.00314 -0.00132 0.00484 38 3PY -0.00002 -0.00052 -0.00045 -0.00029 -0.00039 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00005 0.00002 0.00004 -0.00927 -0.00023 41 4YY 0.00003 0.00003 0.00003 -0.00895 -0.00032 42 4ZZ -0.00001 0.00000 0.00002 -0.00931 -0.00015 43 4XY -0.00003 -0.00004 -0.00002 -0.00013 0.00012 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 0.00001 -0.00013 0.00454 -0.00102 47 2S 0.00002 0.00006 -0.00036 -0.00039 0.00008 48 2PX 0.00001 0.00004 -0.00005 0.00003 0.00002 49 2PY 0.00001 -0.00001 0.00005 0.00031 0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00004 -0.00051 0.00509 0.00679 -0.00422 52 3PX 0.00004 -0.00057 0.00262 0.00090 -0.00210 53 3PY 0.00005 0.00011 -0.00217 -0.00299 0.00178 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 0.00000 0.00000 -0.00028 0.00006 56 4YY -0.00001 0.00000 -0.00001 -0.00036 0.00010 57 4ZZ -0.00001 0.00003 -0.00014 -0.00023 0.00005 58 4XY -0.00003 -0.00002 0.00003 -0.00009 0.00001 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 0.00001 0.00005 0.00006 -0.01898 62 2S -0.00001 0.00005 0.00015 0.00010 -0.00118 63 2PX 0.00000 0.00002 -0.00007 0.00001 0.00000 64 2PY 0.00000 -0.00006 0.00011 -0.00001 0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 0.00077 -0.00690 -0.00318 0.00441 67 3PX 0.00001 -0.00026 0.00048 0.00015 -0.00036 68 3PY -0.00009 -0.00012 0.00336 0.00189 -0.00224 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00001 0.00004 0.00002 0.00007 0.00018 71 4YY 0.00000 0.00000 0.00007 0.00005 0.00016 72 4ZZ -0.00001 0.00004 0.00002 0.00005 0.00010 73 4XY 0.00000 0.00000 -0.00003 0.00004 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00001 0.00354 -0.00009 -0.00063 77 2S 0.00001 0.00014 -0.00065 -0.00019 0.00005 78 2PX 0.00000 0.00000 0.00016 0.00002 0.00000 79 2PY 0.00000 -0.00002 0.00024 0.00001 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00012 -0.00073 0.01145 0.00291 -0.00380 82 3PX 0.00010 0.00131 -0.00654 -0.00186 0.00252 83 3PY 0.00000 0.00040 -0.00282 -0.00031 0.00024 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00006 -0.00020 0.00001 0.00005 86 4YY 0.00000 -0.00008 -0.00045 -0.00001 0.00011 87 4ZZ 0.00000 0.00002 -0.00032 -0.00007 0.00004 88 4XY 0.00000 -0.00002 0.00010 0.00000 0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00010 0.00015 -0.00002 -0.00046 92 2S -0.00005 -0.00041 0.00186 0.00023 0.00075 93 8 Cl 1S 0.99600 0.00000 0.00000 -0.00001 0.00000 94 2S 0.01517 0.00001 -0.00003 -0.00003 0.00000 95 2PX 0.00005 0.00000 0.00001 0.00004 -0.00001 96 2PY 0.00002 0.00000 0.00000 0.00001 -0.00001 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.02103 0.00002 -0.00009 0.00008 -0.00003 99 3PX -0.00005 0.00000 -0.00006 -0.00002 0.00004 100 3PY -0.00002 0.00001 -0.00003 -0.00001 0.00005 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.00153 -0.00005 -0.00007 0.00256 0.00079 103 4PX 0.00000 -0.00007 0.00008 0.00155 0.00036 104 4PY 0.00000 0.00005 -0.00010 0.00049 0.00024 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.00755 -0.00002 0.00000 -0.00033 0.00003 107 5YY 0.00756 0.00003 -0.00007 -0.00024 0.00003 108 5ZZ 0.00756 0.00002 -0.00007 -0.00013 -0.00002 109 5XY -0.00001 0.00001 -0.00002 -0.00005 0.00003 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 -0.00003 0.00011 -0.00001 -0.00008 113 2S -0.00004 -0.00016 0.00091 0.00031 -0.00064 114 10 H 1S 0.00001 0.00000 -0.00006 -0.00006 0.00005 115 2S 0.00003 -0.00004 -0.00053 -0.00036 0.00047 116 11 H 1S 0.00000 -0.00001 0.00018 0.00006 -0.00009 117 2S -0.00002 -0.00063 0.00185 0.00048 -0.00049 118 12 O 1S 0.00000 0.99269 0.00013 0.00001 -0.00002 119 2S -0.00001 0.02562 0.00104 0.00003 -0.00013 120 2PX 0.00000 -0.00097 0.00003 0.00001 -0.00002 121 2PY 0.00000 -0.00038 0.00000 0.00000 -0.00002 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00009 0.01413 -0.00578 -0.00042 0.00080 124 3PX -0.00002 -0.00077 0.00204 -0.00005 0.00008 125 3PY 0.00003 0.00102 -0.00182 -0.00004 0.00031 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.00001 -0.00825 0.00002 0.00005 -0.00001 128 4YY 0.00000 -0.00822 0.00015 0.00000 -0.00002 129 4ZZ -0.00001 -0.00823 0.00083 0.00000 -0.00008 130 4XY -0.00001 -0.00008 0.00065 0.00000 -0.00002 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00041 0.00016 -0.00002 0.00003 134 2S 0.00002 -0.00103 -0.00030 0.00008 0.00008 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20458 -10.19794 -10.19461 -9.46487 -7.22881 1 1 C 1S -0.00019 0.00002 -0.00405 -0.00005 -0.00006 2 2S 0.00006 -0.00027 -0.00083 -0.00035 -0.00044 3 2PX 0.00001 0.00002 -0.00008 -0.00007 -0.00021 4 2PY -0.00003 -0.00001 -0.00035 0.00005 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00384 0.00447 0.00933 0.00690 0.01270 7 3PX 0.00085 -0.00213 -0.00153 -0.00383 -0.00571 8 3PY -0.00160 0.00181 0.00432 -0.00083 -0.00012 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00003 -0.00030 0.00012 0.00021 11 4YY 0.00006 -0.00002 -0.00044 0.00000 0.00007 12 4ZZ 0.00002 -0.00010 -0.00019 -0.00009 -0.00005 13 4XY 0.00001 0.00003 -0.00010 0.00001 -0.00003 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 0.01893 0.00030 0.00014 0.00005 0.00010 17 2S 0.00075 0.00015 0.00008 0.00020 0.00052 18 2PX -0.00001 0.00001 -0.00002 0.00025 0.00039 19 2PY -0.00004 -0.00002 -0.00001 0.00003 0.00011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00235 -0.00450 -0.00382 -0.00675 -0.01373 22 3PX 0.00026 -0.00080 -0.00028 -0.00466 -0.00703 23 3PY 0.00186 -0.00286 -0.00249 -0.00339 -0.01023 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00017 0.00006 0.00009 0.00000 0.00008 26 4YY -0.00018 0.00006 0.00004 0.00007 -0.00010 27 4ZZ -0.00026 0.00004 0.00003 0.00005 0.00015 28 4XY 0.00000 -0.00003 0.00004 -0.00012 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 -0.00030 -0.00499 0.00000 -0.00018 -0.00015 32 2S 0.00004 -0.00088 -0.00025 -0.00002 0.00067 33 2PX -0.00003 -0.00015 -0.00005 0.00010 -0.00026 34 2PY -0.00004 -0.00038 -0.00001 0.00001 -0.00010 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00376 0.00982 0.00426 0.00496 0.01062 37 3PX -0.00162 0.00370 0.00222 0.00430 0.01656 38 3PY -0.00071 0.00331 0.00073 0.00193 0.00615 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00003 -0.00017 -0.00001 -0.00095 -0.00204 41 4YY 0.00005 -0.00042 0.00002 -0.00035 -0.00017 42 4ZZ 0.00002 -0.00015 -0.00009 -0.00017 -0.00004 43 4XY 0.00002 0.00000 -0.00001 -0.00025 -0.00078 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 0.03996 0.99200 0.00247 0.00004 0.00009 47 2S 0.00135 0.04993 0.00028 0.00014 0.00046 48 2PX -0.00035 0.00022 -0.00003 0.00024 0.00041 49 2PY -0.00005 -0.00032 -0.00001 0.00014 0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00803 -0.02047 -0.00474 -0.00606 -0.01321 52 3PX 0.00388 -0.00406 -0.00212 -0.00486 -0.01061 53 3PY -0.00160 0.00407 0.00185 0.00105 0.00572 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00078 -0.00921 0.00008 -0.00006 0.00004 56 4YY -0.00065 -0.00920 0.00001 0.00014 -0.00004 57 4ZZ -0.00061 -0.00950 0.00003 0.00003 0.00012 58 4XY -0.00012 0.00008 0.00000 0.00002 0.00013 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 0.99142 -0.04037 -0.02854 -0.00005 -0.00006 62 2S 0.04962 -0.00268 -0.00210 -0.00031 -0.00039 63 2PX -0.00006 0.00030 -0.00021 -0.00011 -0.00026 64 2PY -0.00025 0.00016 0.00029 -0.00008 -0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01876 0.01023 0.00969 0.00644 0.01184 67 3PX 0.00104 -0.00233 0.00043 -0.00182 -0.00265 68 3PY 0.00458 -0.00424 -0.00468 -0.00215 -0.00454 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00912 -0.00007 -0.00013 0.00009 0.00012 71 4YY -0.00927 0.00015 -0.00002 -0.00001 0.00000 72 4ZZ -0.00950 0.00017 0.00006 -0.00008 -0.00004 73 4XY -0.00005 -0.00003 0.00012 0.00004 0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.02793 -0.00352 0.99240 0.00003 0.00007 77 2S 0.00072 0.00000 0.04997 0.00014 0.00036 78 2PX 0.00030 0.00002 -0.00032 -0.00006 -0.00010 79 2PY -0.00020 -0.00002 -0.00019 -0.00004 -0.00005 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00849 -0.00506 -0.02014 -0.00182 -0.00515 82 3PX -0.00416 0.00299 0.00497 0.00253 0.00456 83 3PY -0.00001 0.00071 0.00187 0.00007 0.00057 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00056 0.00012 -0.00928 0.00001 0.00004 86 4YY -0.00062 0.00009 -0.00916 0.00001 -0.00003 87 4ZZ -0.00049 0.00009 -0.00954 0.00005 0.00013 88 4XY 0.00012 -0.00003 -0.00006 0.00000 0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00006 -0.00010 -0.00008 -0.00036 -0.00055 92 2S 0.00055 -0.00069 -0.00054 -0.00067 -0.00376 93 8 Cl 1S 0.00000 0.00000 0.00000 -0.28466 0.00173 94 2S -0.00002 0.00000 0.00001 1.02226 -0.00628 95 2PX 0.00000 -0.00001 -0.00001 0.00537 0.94106 96 2PY 0.00000 0.00000 0.00000 0.00172 0.30851 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00006 -0.00003 0.00002 0.07414 -0.00013 99 3PX -0.00004 0.00006 0.00006 0.00153 0.02983 100 3PY -0.00002 -0.00003 0.00003 0.00047 0.00975 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S -0.00002 0.00078 0.00039 -0.01215 0.00573 103 4PX 0.00000 0.00042 0.00018 -0.00115 -0.00493 104 4PY 0.00010 0.00003 0.00004 -0.00035 -0.00160 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX -0.00003 0.00004 0.00003 -0.01577 0.00200 107 5YY -0.00002 0.00000 0.00001 -0.01650 0.00004 108 5ZZ -0.00004 -0.00003 0.00001 -0.01646 -0.00005 109 5XY 0.00003 -0.00001 0.00000 0.00030 0.00082 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00002 -0.00048 -0.00008 -0.00038 -0.00060 113 2S 0.00085 0.00062 -0.00058 -0.00075 -0.00386 114 10 H 1S -0.00047 0.00007 0.00007 -0.00004 0.00000 115 2S 0.00092 0.00083 0.00083 0.00040 0.00080 116 11 H 1S 0.00002 -0.00010 -0.00046 -0.00017 -0.00023 117 2S 0.00082 -0.00064 0.00081 -0.00071 -0.00122 118 12 O 1S -0.00001 -0.00002 -0.00001 0.00001 0.00005 119 2S -0.00006 -0.00012 -0.00010 0.00006 0.00023 120 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00005 121 2PY -0.00003 0.00000 0.00001 -0.00003 -0.00003 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00010 0.00090 0.00051 -0.00018 -0.00084 124 3PX 0.00001 -0.00015 -0.00018 0.00041 0.00077 125 3PY 0.00026 0.00012 -0.00002 0.00026 0.00017 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.00006 -0.00006 0.00003 -0.00004 0.00001 128 4YY 0.00000 -0.00007 0.00004 0.00006 0.00015 129 4ZZ -0.00006 -0.00006 -0.00005 0.00004 0.00019 130 4XY -0.00004 0.00000 -0.00001 0.00003 0.00008 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00003 -0.00001 -0.00001 0.00008 0.00012 134 2S -0.00001 0.00007 0.00019 0.00011 0.00020 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.21915 -7.21884 -1.07068 -0.88926 -0.83352 1 1 C 1S 0.00000 0.00000 -0.08268 -0.04244 0.07342 2 2S 0.00000 0.00003 0.15612 0.08289 -0.14719 3 2PX 0.00000 -0.00003 0.08384 -0.05097 0.04454 4 2PY 0.00000 -0.00017 -0.07993 0.03248 -0.07173 5 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00259 0.04520 0.04504 -0.09610 7 3PX 0.00000 0.00371 -0.05036 -0.01867 0.02349 8 3PY 0.00000 0.00635 0.03247 0.01419 -0.02001 9 3PZ -0.00048 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00012 0.00446 0.00106 0.00163 11 4YY 0.00000 0.00003 0.00320 -0.00091 -0.00136 12 4ZZ 0.00000 0.00001 -0.01371 -0.00494 0.00788 13 4XY 0.00000 -0.00001 -0.01734 0.00406 -0.00530 14 4XZ 0.00001 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 0.00008 -0.01750 -0.07723 0.04527 17 2S 0.00000 0.00055 0.03486 0.14677 -0.08726 18 2PX 0.00000 -0.00018 0.02428 -0.02584 -0.04827 19 2PY 0.00000 -0.00002 0.00176 0.05215 -0.03725 20 2PZ -0.00016 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.00549 -0.02542 0.08986 -0.04358 22 3PX 0.00000 0.01109 0.01708 0.00000 -0.00173 23 3PY 0.00000 -0.00321 -0.03370 0.00637 0.00754 24 3PZ 0.00049 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00013 0.00544 0.00268 0.00006 26 4YY 0.00000 -0.00004 -0.00117 0.00341 -0.00176 27 4ZZ 0.00000 0.00020 -0.00176 -0.00907 0.00498 28 4XY 0.00000 0.00024 0.00059 -0.00268 -0.00358 29 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.00378 -0.12575 -0.00815 32 2S 0.00000 0.00000 0.00684 0.24778 0.01828 33 2PX 0.00000 -0.00007 0.00531 -0.01350 -0.11524 34 2PY 0.00000 0.00034 -0.00160 -0.00667 -0.04029 35 2PZ -0.00020 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00043 0.03458 0.16443 0.01368 37 3PX 0.00000 0.00423 0.01044 -0.02897 -0.04334 38 3PY 0.00000 -0.01355 -0.01472 -0.01123 -0.01626 39 3PZ 0.00057 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00004 0.00061 0.00921 0.00742 41 4YY 0.00000 -0.00004 0.00004 0.00085 -0.00443 42 4ZZ 0.00000 0.00000 -0.00044 -0.01482 -0.00084 43 4XY 0.00000 -0.00008 -0.00069 0.00362 0.00482 44 4XZ 0.00031 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00011 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00010 -0.00181 -0.07678 0.05244 47 2S 0.00000 -0.00063 0.00406 0.14576 -0.10097 48 2PX 0.00000 0.00017 0.00215 0.01171 -0.06532 49 2PY 0.00000 0.00006 -0.00205 -0.05477 -0.00209 50 2PZ -0.00016 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00656 0.00354 0.09344 -0.05567 52 3PX 0.00000 -0.00667 -0.00680 0.00796 -0.00356 53 3PY 0.00000 -0.00801 0.00250 -0.00921 -0.00607 54 3PZ 0.00044 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00009 0.00021 0.00103 -0.00442 56 4YY 0.00000 0.00027 0.00024 0.00519 0.00187 57 4ZZ 0.00000 -0.00023 -0.00006 -0.00909 0.00580 58 4XY 0.00000 0.00016 -0.00010 0.00076 0.00177 59 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00001 -0.00304 -0.05256 0.09203 62 2S 0.00000 -0.00008 0.00632 0.09957 -0.17817 63 2PX 0.00000 0.00007 0.00153 -0.01721 -0.00512 64 2PY 0.00000 -0.00012 -0.00484 -0.03498 0.05391 65 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00272 0.02684 0.05937 -0.12162 67 3PX 0.00000 -0.00501 0.00784 -0.00085 -0.00013 68 3PY 0.00000 0.00173 -0.00380 -0.00706 0.00698 69 3PZ -0.00038 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00007 0.00008 0.00232 -0.00192 71 4YY 0.00000 -0.00003 0.00037 0.00159 -0.00340 72 4ZZ 0.00000 -0.00002 -0.00015 -0.00639 0.01009 73 4XY 0.00000 0.00006 -0.00031 0.00110 0.00164 74 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00002 -0.01582 -0.04426 0.09770 77 2S 0.00000 0.00010 0.03022 0.08361 -0.18790 78 2PX 0.00000 -0.00002 0.00019 -0.03489 0.05733 79 2PY 0.00000 0.00007 -0.02324 -0.00776 0.01290 80 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.00169 -0.00428 0.04553 -0.11883 82 3PX 0.00000 -0.00086 0.02874 -0.00007 -0.00016 83 3PY 0.00000 0.00430 -0.01385 -0.00054 -0.00061 84 3PZ 0.00026 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00005 -0.00124 0.00197 -0.00335 86 4YY 0.00000 -0.00008 0.00556 0.00105 -0.00220 87 4ZZ 0.00000 0.00003 -0.00175 -0.00529 0.01066 88 4XY 0.00000 -0.00006 -0.00065 0.00011 0.00018 89 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00050 0.00551 0.03052 -0.01117 92 2S 0.00000 -0.00088 -0.00430 0.00344 0.00607 93 8 Cl 1S 0.00000 -0.00001 0.00026 0.04796 0.05260 94 2S 0.00000 0.00004 -0.00115 -0.21537 -0.23631 95 2PX 0.00000 -0.30870 -0.00036 -0.03911 -0.02420 96 2PY 0.00000 0.94167 -0.00010 -0.01256 -0.00764 97 2PZ 0.99112 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 -0.00003 0.00240 0.42704 0.47592 99 3PX 0.00000 -0.00905 0.00049 0.09174 0.05826 100 3PY 0.00000 0.02745 0.00033 0.02949 0.01844 101 3PZ 0.02818 0.00000 0.00000 0.00000 0.00000 102 4S 0.00000 0.00001 -0.00137 0.12970 0.16756 103 4PX 0.00000 0.00237 -0.00161 -0.00267 -0.00137 104 4PY 0.00000 -0.00717 0.00068 -0.00112 -0.00077 105 4PZ -0.00780 0.00000 0.00000 0.00000 0.00000 106 5XX 0.00000 -0.00043 -0.00019 0.02003 0.01107 107 5YY 0.00000 0.00039 0.00015 -0.00879 -0.00843 108 5ZZ 0.00000 -0.00003 -0.00010 -0.01321 -0.01109 109 5XY 0.00000 0.00063 0.00022 0.01205 0.00811 110 5XZ 0.00033 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00011 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 -0.00059 -0.00025 0.02986 -0.01569 113 2S 0.00000 0.00071 -0.00312 0.00588 0.00164 114 10 H 1S 0.00000 -0.00019 -0.00001 0.01800 -0.03836 115 2S 0.00000 -0.00041 -0.00233 0.00298 -0.00469 116 11 H 1S 0.00000 0.00002 0.00467 0.01375 -0.03904 117 2S 0.00000 -0.00003 -0.00642 -0.00078 -0.00112 118 12 O 1S 0.00000 -0.00005 -0.20226 0.02357 -0.03168 119 2S 0.00000 -0.00023 0.44199 -0.05702 0.07608 120 2PX 0.00000 -0.00001 -0.11787 0.00149 0.00376 121 2PY 0.00000 0.00003 -0.01681 0.02009 -0.04983 122 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00164 0.46511 -0.04427 0.06826 124 3PX 0.00000 -0.00069 -0.06624 -0.00369 0.00619 125 3PY 0.00000 -0.00036 -0.00066 0.01414 -0.02769 126 3PZ 0.00014 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.00005 0.00527 0.00035 -0.00140 128 4YY 0.00000 -0.00020 0.01313 -0.00312 0.00393 129 4ZZ 0.00000 -0.00011 -0.01340 -0.00063 0.00058 130 4XY 0.00000 0.00000 0.00139 -0.00294 0.00560 131 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 -0.00007 0.12247 -0.02179 0.03903 134 2S 0.00000 -0.00026 -0.00197 -0.00030 0.00423 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.75449 -0.73739 -0.63642 -0.60255 -0.55243 1 1 C 1S -0.08523 -0.06845 -0.06623 0.06935 0.02949 2 2S 0.17596 0.14209 0.14461 -0.15255 -0.06394 3 2PX -0.10810 0.06847 0.15695 0.07235 0.22970 4 2PY -0.02650 0.10773 0.05145 0.16013 -0.12211 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.11953 0.11441 0.09945 -0.10379 -0.04533 7 3PX -0.02777 -0.01012 0.01858 0.01461 0.03096 8 3PY 0.00090 0.01356 -0.00086 0.04707 -0.03282 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00526 -0.00648 0.00047 -0.00211 0.01464 11 4YY -0.00799 0.00437 -0.00634 0.00948 -0.00714 12 4ZZ -0.00838 -0.00700 -0.00738 0.00676 -0.00114 13 4XY 0.00790 0.00345 -0.00556 0.00060 -0.01013 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 -0.13546 0.05154 0.07485 0.02490 -0.02408 17 2S 0.26778 -0.10095 -0.15242 -0.05198 0.05211 18 2PX 0.03768 0.06545 0.03312 -0.20028 -0.19917 19 2PY 0.02171 -0.02795 0.05261 0.09124 -0.09527 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.19073 -0.09026 -0.11510 -0.03394 0.04322 22 3PX 0.00606 -0.00907 -0.01123 -0.05273 -0.07162 23 3PY -0.02198 0.00022 0.05107 0.04870 -0.03783 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00246 0.00359 0.00456 -0.00371 -0.00152 26 4YY 0.00119 -0.00457 -0.00232 0.00410 0.00308 27 4ZZ -0.01318 0.00522 0.00650 0.00182 -0.00126 28 4XY 0.00317 0.00704 -0.00169 -0.00986 -0.00835 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 -0.01992 0.08937 -0.03593 -0.09911 -0.03360 32 2S 0.04063 -0.18150 0.07790 0.21227 0.07509 33 2PX 0.07005 -0.09068 -0.03985 0.02819 -0.02298 34 2PY -0.12386 -0.05990 0.17000 -0.04010 -0.15616 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.03354 -0.14774 0.04820 0.16642 0.06850 37 3PX 0.01429 -0.01450 -0.03641 -0.04089 -0.03886 38 3PY -0.02786 -0.00257 0.05821 -0.01979 -0.05384 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00350 0.00797 -0.00462 -0.00312 -0.00332 41 4YY -0.00357 -0.00694 0.00230 -0.00411 0.00221 42 4ZZ -0.00193 0.00864 -0.00253 -0.00789 -0.00189 43 4XY -0.01002 0.00371 0.00433 -0.00061 -0.00194 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 0.09727 0.09688 -0.07020 0.05126 0.01852 47 2S -0.19227 -0.19167 0.14446 -0.10661 -0.03965 48 2PX -0.04956 0.01595 -0.11010 -0.05731 0.01338 49 2PY -0.03324 0.05855 -0.07844 -0.16035 0.07203 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.13573 -0.14696 0.10434 -0.07789 0.00375 52 3PX 0.00167 0.01002 -0.03611 0.01267 0.02699 53 3PY -0.01540 0.00072 0.00464 -0.05204 0.01426 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00709 0.00445 -0.00719 -0.00720 0.00184 56 4YY 0.00396 -0.00618 0.00511 0.00838 0.00143 57 4ZZ 0.00947 0.00947 -0.00582 0.00376 0.00171 58 4XY -0.00140 0.00193 -0.00401 0.00118 0.00466 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 0.11257 -0.02027 0.09442 0.04226 -0.04394 62 2S -0.22203 0.04097 -0.19345 -0.08904 0.09386 63 2PX 0.04009 0.12080 -0.08303 0.15259 0.01550 64 2PY 0.00806 -0.02573 -0.03056 -0.08010 0.14593 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.17298 0.03513 -0.14710 -0.07167 0.08289 67 3PX 0.00376 0.01968 -0.01862 0.04692 0.02936 68 3PY -0.00367 -0.00112 -0.03700 -0.04198 0.06461 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00375 -0.00326 0.00620 -0.00035 -0.00146 71 4YY 0.00019 0.00384 -0.00316 0.00142 0.00139 72 4ZZ 0.01131 -0.00177 0.00817 0.00310 -0.00277 73 4XY -0.00276 -0.00999 0.00208 -0.00691 0.00248 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.02443 -0.12375 0.00444 -0.08691 0.01988 77 2S -0.04835 0.24547 -0.00754 0.17900 -0.04018 78 2PX 0.02776 -0.00132 0.07058 0.04782 0.10290 79 2PY -0.09178 -0.03772 -0.17148 0.03528 0.08448 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.03263 0.18926 -0.00855 0.12962 -0.03120 82 3PX 0.00111 0.02213 0.03046 0.04752 0.03993 83 3PY -0.01199 -0.00316 -0.04753 0.01197 0.00572 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00489 -0.00011 -0.00483 0.00333 0.00061 86 4YY 0.00392 0.00320 0.00502 -0.00710 0.00309 87 4ZZ 0.00226 -0.01169 0.00035 -0.00695 0.00177 88 4XY 0.00858 0.00168 0.00671 0.00162 -0.00763 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.07953 -0.03041 -0.08654 -0.04015 0.08788 92 2S 0.00867 -0.00885 -0.02981 -0.01103 0.04196 93 8 Cl 1S -0.00966 0.03496 -0.00768 -0.01959 -0.01260 94 2S 0.04345 -0.15725 0.03486 0.08888 0.05736 95 2PX -0.00416 0.01164 -0.00835 -0.04937 -0.05145 96 2PY 0.00695 0.00563 -0.01999 -0.01105 0.00398 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.08922 0.32454 -0.07245 -0.18659 -0.12087 99 3PX 0.00915 -0.02532 0.01968 0.11824 0.12511 100 3PY -0.01639 -0.01269 0.04759 0.02622 -0.00995 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S -0.03962 0.14941 -0.04911 -0.13214 -0.09406 103 4PX 0.00125 -0.00157 -0.00222 0.01485 0.02500 104 4PY -0.00372 -0.00183 0.01111 0.00067 -0.01078 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.00327 -0.00453 0.00062 0.01785 0.01712 107 5YY -0.00141 -0.00420 0.00437 -0.00267 -0.00530 108 5ZZ 0.00100 -0.00266 -0.00054 -0.00318 -0.00359 109 5XY -0.00422 -0.00154 0.00899 0.00541 -0.00154 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.05874 -0.05449 0.06698 -0.07108 0.00099 113 2S -0.00880 -0.00775 0.01724 -0.02353 0.00794 114 10 H 1S -0.06790 0.01392 -0.09289 -0.05495 0.11001 115 2S -0.01398 0.00198 -0.02788 -0.01795 0.05203 116 11 H 1S -0.01603 0.07786 0.00423 0.09559 0.04162 117 2S -0.00473 0.00925 -0.00284 0.03238 0.02813 118 12 O 1S 0.03684 0.02118 0.00740 -0.02979 -0.01687 119 2S -0.08720 -0.05020 -0.01826 0.06853 0.04038 120 2PX -0.03363 -0.00941 -0.03387 0.11710 -0.03256 121 2PY 0.06011 0.11108 0.25621 -0.12198 0.32656 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.09501 -0.05635 -0.02038 0.09956 0.06059 124 3PX -0.01922 -0.00339 -0.01248 0.06413 -0.00552 125 3PY 0.03381 0.05467 0.12789 -0.06256 0.17000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00601 0.00097 0.00205 -0.01403 0.00069 128 4YY -0.00611 -0.00259 -0.00685 0.01099 -0.01173 129 4ZZ -0.00057 0.00020 0.00048 0.00096 0.00198 130 4XY -0.00600 -0.00902 -0.01706 0.00745 -0.01615 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S -0.04312 -0.06163 -0.12670 0.06163 -0.15336 134 2S -0.00675 -0.01609 -0.05423 0.02657 -0.08074 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.51204 -0.47997 -0.44949 -0.43443 -0.42040 1 1 C 1S -0.00502 0.02215 -0.05061 -0.01128 0.00000 2 2S 0.00643 -0.04822 0.11295 0.02516 0.00000 3 2PX 0.05289 0.05784 -0.09240 0.07176 0.00000 4 2PY 0.03067 0.24146 0.13907 0.09314 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29344 6 3S 0.03905 -0.03888 0.16639 0.02398 0.00000 7 3PX -0.03927 0.01921 -0.02092 -0.03464 0.00000 8 3PY 0.02982 0.01994 0.03441 -0.00460 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15329 10 4XX 0.00696 0.00046 -0.00522 -0.01417 0.00000 11 4YY -0.00824 0.00178 -0.00405 0.01095 0.00000 12 4ZZ -0.00241 0.00405 -0.00133 -0.00070 0.00000 13 4XY -0.01607 0.01039 0.00433 -0.00163 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00450 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00557 16 2 C 1S 0.02455 -0.03125 0.01667 0.02608 0.00000 17 2S -0.04636 0.06419 -0.03070 -0.05725 0.00000 18 2PX -0.07851 -0.17031 0.04620 -0.02651 0.00000 19 2PY 0.20393 -0.03994 0.20851 -0.22683 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.18096 21 3S -0.10749 0.07842 -0.02804 -0.12639 0.00000 22 3PX -0.05107 -0.10324 -0.02876 -0.02443 0.00000 23 3PY 0.05315 0.00801 0.07699 -0.08331 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10134 25 4XX 0.00169 -0.00876 0.01071 0.00159 0.00000 26 4YY -0.00385 0.00784 -0.01406 0.00485 0.00000 27 4ZZ 0.00214 -0.00225 0.00178 0.00132 0.00000 28 4XY -0.00716 0.00328 0.00071 0.00847 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00566 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00672 31 3 C 1S -0.02045 0.04472 -0.02024 0.01216 0.00000 32 2S 0.04354 -0.09626 0.04267 -0.03094 0.00000 33 2PX 0.14803 0.10884 -0.10979 -0.26143 0.00000 34 2PY -0.08908 -0.16827 -0.17121 -0.04989 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.16298 36 3S 0.04513 -0.15133 0.08015 -0.00037 0.00000 37 3PX 0.05689 0.04382 -0.06632 -0.08039 0.00000 38 3PY -0.01349 -0.02117 -0.00770 -0.04767 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08238 40 4XX 0.00284 -0.00542 0.01373 0.00905 0.00000 41 4YY -0.00792 0.00808 -0.00998 0.00179 0.00000 42 4ZZ -0.00188 0.00320 -0.00175 -0.00021 0.00000 43 4XY 0.00551 -0.00372 -0.00166 0.01159 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00271 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00141 46 4 C 1S 0.04053 -0.04136 0.03241 0.00492 0.00000 47 2S -0.08206 0.08559 -0.06895 -0.00970 0.00000 48 2PX 0.24916 0.06444 -0.10181 0.06304 0.00000 49 2PY -0.07673 0.21874 0.17576 0.05529 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10617 51 3S -0.10656 0.09609 -0.12014 -0.01516 0.00000 52 3PX 0.09039 0.02592 -0.01870 -0.00783 0.00000 53 3PY -0.01947 0.07850 0.07926 -0.00532 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.05614 55 4XX 0.00089 0.00453 0.00224 0.01001 0.00000 56 4YY -0.00204 -0.00628 0.00396 -0.01035 0.00000 57 4ZZ 0.00315 -0.00288 0.00228 0.00036 0.00000 58 4XY 0.00608 -0.00962 0.00198 0.00279 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00317 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00519 61 5 C 1S -0.04480 0.03064 -0.00668 -0.02244 0.00000 62 2S 0.09270 -0.06358 0.01005 0.04973 0.00000 63 2PX -0.09064 -0.22124 -0.00119 -0.03034 0.00000 64 2PY -0.06545 -0.02702 0.26147 -0.20501 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10579 66 3S 0.11448 -0.07863 0.00800 0.08873 0.00000 67 3PX -0.00565 -0.06092 -0.02023 -0.02827 0.00000 68 3PY -0.03062 -0.00943 0.08163 -0.06461 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.05302 70 4XX -0.00884 0.00753 -0.00823 -0.00259 0.00000 71 4YY 0.00349 -0.00625 0.01228 -0.00350 0.00000 72 4ZZ -0.00391 0.00236 -0.00112 -0.00116 0.00000 73 4XY 0.00596 -0.00140 -0.00005 -0.00717 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00583 76 6 C 1S 0.05810 -0.02026 0.01975 -0.01128 0.00000 77 2S -0.11790 0.03943 -0.04030 0.02696 0.00000 78 2PX -0.17826 0.08169 -0.00716 -0.25536 0.00000 79 2PY -0.05755 -0.20241 -0.16810 -0.08795 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.15187 81 3S -0.17035 0.08115 -0.04641 0.05637 0.00000 82 3PX -0.03517 0.02044 -0.01001 -0.06819 0.00000 83 3PY -0.04098 -0.08784 -0.02529 -0.05711 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.07946 85 4XX -0.00437 0.00109 -0.01090 -0.00774 0.00000 86 4YY 0.00456 -0.00227 0.01184 0.00137 0.00000 87 4ZZ 0.00420 -0.00205 0.00163 -0.00037 0.00000 88 4XY -0.00668 0.00663 0.00574 -0.00769 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00512 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00742 91 7 H 1S -0.12460 0.08228 -0.15255 0.11689 0.00000 92 2S -0.09042 0.05985 -0.12804 0.10744 0.00000 93 8 Cl 1S 0.00701 0.00734 -0.00962 -0.01185 0.00000 94 2S -0.03144 -0.03456 0.04581 0.05608 0.00000 95 2PX 0.02419 0.04765 -0.09962 -0.13674 0.00000 96 2PY 0.02974 0.05165 -0.02928 -0.03532 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04835 98 3S 0.06891 0.06913 -0.09039 -0.11237 0.00000 99 3PX -0.05901 -0.11881 0.25161 0.34622 0.00000 100 3PY -0.07317 -0.12864 0.07320 0.09008 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.12133 102 4S 0.04625 0.07960 -0.10289 -0.11619 0.00000 103 4PX -0.01479 -0.02203 0.07291 0.11470 0.00000 104 4PY -0.02688 -0.04627 0.02116 0.02683 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.05491 106 5XX -0.00144 -0.00919 0.02535 0.02891 0.00000 107 5YY -0.00490 -0.00317 -0.00588 -0.00420 0.00000 108 5ZZ 0.00329 0.00344 -0.00581 -0.00846 0.00000 109 5XY -0.00901 -0.01843 0.00848 0.01276 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.01195 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00357 112 9 H 1S -0.16262 0.09857 0.07837 -0.01280 0.00000 113 2S -0.09781 0.06597 0.06982 -0.01433 0.00000 114 10 H 1S 0.00057 -0.07385 0.16107 -0.10284 0.00000 115 2S -0.00646 -0.04902 0.13355 -0.09459 0.00000 116 11 H 1S -0.15292 0.03339 -0.05636 -0.15455 0.00000 117 2S -0.09101 0.02704 -0.04336 -0.13754 0.00000 118 12 O 1S -0.02813 -0.02277 0.00686 0.00759 0.00000 119 2S 0.05898 0.05311 -0.01500 -0.01716 0.00000 120 2PX 0.04368 0.21249 0.04245 -0.03368 0.00000 121 2PY 0.14286 -0.06146 -0.11727 -0.01883 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.36440 123 3S 0.13484 0.06519 -0.03763 -0.02595 0.00000 124 3PX 0.02455 0.13965 0.02786 -0.02304 0.00000 125 3PY 0.08128 -0.02888 -0.06763 -0.00132 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.24474 127 4XX -0.00728 -0.01878 -0.00292 0.00073 0.00000 128 4YY -0.00499 0.01353 0.00827 0.00231 0.00000 129 4ZZ -0.00069 0.00321 0.00024 -0.00023 0.00000 130 4XY -0.00927 0.00019 0.00313 -0.00005 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02235 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00085 133 13 H 1S -0.07398 0.01864 0.05029 0.01848 0.00000 134 2S -0.05185 0.02139 0.02820 0.02097 0.00000 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.40206 -0.38121 -0.37281 -0.35774 -0.31867 1 1 C 1S 0.01368 -0.01154 0.00000 0.01195 0.00000 2 2S -0.03334 0.03192 0.00000 -0.02968 0.00000 3 2PX -0.10639 -0.03340 0.00000 -0.22841 0.00000 4 2PY 0.06926 0.12753 0.00000 -0.17342 0.00000 5 2PZ 0.00000 0.00000 -0.10632 0.00000 -0.04051 6 3S 0.00730 -0.01242 0.00000 -0.02611 0.00000 7 3PX 0.04242 0.07261 0.00000 -0.00180 0.00000 8 3PY 0.04402 0.01642 0.00000 -0.05014 0.00000 9 3PZ 0.00000 0.00000 -0.06673 0.00000 -0.01794 10 4XX 0.01143 -0.00373 0.00000 0.01768 0.00000 11 4YY -0.00921 -0.00283 0.00000 -0.01537 0.00000 12 4ZZ 0.00237 0.00270 0.00000 0.00140 0.00000 13 4XY 0.00097 0.01896 0.00000 0.00640 0.00000 14 4XZ 0.00000 0.00000 -0.01361 0.00000 0.00901 15 4YZ 0.00000 0.00000 0.00853 0.00000 -0.01467 16 2 C 1S -0.03194 0.00158 0.00000 -0.01881 0.00000 17 2S 0.06037 -0.01278 0.00000 0.04173 0.00000 18 2PX 0.05924 0.10713 0.00000 0.22079 0.00000 19 2PY -0.04565 -0.17811 0.00000 0.08857 0.00000 20 2PZ 0.00000 0.00000 0.08890 0.00000 -0.04495 21 3S 0.20159 0.07304 0.00000 0.11071 0.00000 22 3PX -0.00689 0.06538 0.00000 0.08598 0.00000 23 3PY 0.04129 -0.01629 0.00000 0.03840 0.00000 24 3PZ 0.00000 0.00000 0.04538 0.00000 -0.03042 25 4XX -0.00500 -0.00468 0.00000 0.00813 0.00000 26 4YY 0.00527 0.01100 0.00000 -0.01444 0.00000 27 4ZZ -0.00261 -0.00070 0.00000 -0.00097 0.00000 28 4XY 0.00582 0.00882 0.00000 0.00151 0.00000 29 4XZ 0.00000 0.00000 -0.00992 0.00000 -0.00197 30 4YZ 0.00000 0.00000 0.00595 0.00000 -0.00428 31 3 C 1S 0.01478 -0.00706 0.00000 0.02079 0.00000 32 2S -0.02746 0.01434 0.00000 -0.04945 0.00000 33 2PX -0.00216 -0.09521 0.00000 -0.12413 0.00000 34 2PY 0.08898 0.22094 0.00000 -0.08590 0.00000 35 2PZ 0.00000 0.00000 0.26634 0.00000 -0.01669 36 3S -0.12242 0.03626 0.00000 -0.03936 0.00000 37 3PX -0.03965 -0.04274 0.00000 -0.04351 0.00000 38 3PY 0.08025 0.09999 0.00000 -0.01633 0.00000 39 3PZ 0.00000 0.00000 0.16765 0.00000 -0.00270 40 4XX -0.00336 0.00107 0.00000 0.01980 0.00000 41 4YY 0.00128 -0.00052 0.00000 -0.00834 0.00000 42 4ZZ 0.00164 -0.00052 0.00000 0.00038 0.00000 43 4XY -0.00947 0.01010 0.00000 0.00948 0.00000 44 4XZ 0.00000 0.00000 -0.00699 0.00000 -0.01526 45 4YZ 0.00000 0.00000 0.00004 0.00000 -0.00965 46 4 C 1S 0.01134 0.00561 0.00000 -0.00810 0.00000 47 2S -0.02770 -0.00101 0.00000 0.01830 0.00000 48 2PX -0.22251 0.17133 0.00000 0.15700 0.00000 49 2PY -0.02823 -0.21555 0.00000 0.11886 0.00000 50 2PZ 0.00000 0.00000 0.17126 0.00000 -0.18218 51 3S -0.05266 -0.06627 0.00000 0.02462 0.00000 52 3PX -0.07199 0.03811 0.00000 0.06799 0.00000 53 3PY -0.01729 -0.04346 0.00000 0.05242 0.00000 54 3PZ 0.00000 0.00000 0.09123 0.00000 -0.11653 55 4XX -0.00007 -0.00946 0.00000 0.00732 0.00000 56 4YY 0.00458 0.00111 0.00000 -0.00985 0.00000 57 4ZZ 0.00004 0.00160 0.00000 -0.00037 0.00000 58 4XY -0.00683 0.02220 0.00000 0.00126 0.00000 59 4XZ 0.00000 0.00000 0.00074 0.00000 -0.01058 60 4YZ 0.00000 0.00000 -0.00805 0.00000 -0.00038 61 5 C 1S -0.00421 -0.00847 0.00000 -0.00391 0.00000 62 2S 0.00352 0.01072 0.00000 0.01247 0.00000 63 2PX 0.23451 -0.16272 0.00000 -0.14297 0.00000 64 2PY 0.01005 0.20368 0.00000 -0.14498 0.00000 65 2PZ 0.00000 0.00000 0.08482 0.00000 -0.26102 66 3S 0.03088 0.05225 0.00000 -0.01598 0.00000 67 3PX 0.06830 -0.05765 0.00000 -0.04018 0.00000 68 3PY -0.01555 0.04264 0.00000 -0.04027 0.00000 69 3PZ 0.00000 0.00000 0.05132 0.00000 -0.17050 70 4XX -0.00648 -0.00624 0.00000 0.01204 0.00000 71 4YY 0.00834 0.01087 0.00000 -0.01812 0.00000 72 4ZZ -0.00122 -0.00172 0.00000 0.00024 0.00000 73 4XY -0.00703 0.01645 0.00000 -0.00095 0.00000 74 4XZ 0.00000 0.00000 -0.00561 0.00000 0.00101 75 4YZ 0.00000 0.00000 -0.00266 0.00000 0.00800 76 6 C 1S 0.00952 0.01947 0.00000 0.00813 0.00000 77 2S -0.01170 -0.04388 0.00000 -0.02300 0.00000 78 2PX -0.20776 0.15360 0.00000 0.13961 0.00000 79 2PY 0.06020 -0.19047 0.00000 0.18863 0.00000 80 2PZ 0.00000 0.00000 -0.00212 0.00000 -0.20467 81 3S -0.09343 -0.06067 0.00000 -0.04219 0.00000 82 3PX -0.06391 0.03579 0.00000 0.01225 0.00000 83 3PY 0.04214 -0.07557 0.00000 0.06809 0.00000 84 3PZ 0.00000 0.00000 -0.00033 0.00000 -0.13048 85 4XX -0.00939 -0.00028 0.00000 0.02004 0.00000 86 4YY 0.00403 0.00472 0.00000 -0.01370 0.00000 87 4ZZ 0.00164 0.00082 0.00000 -0.00019 0.00000 88 4XY -0.00447 0.00744 0.00000 0.00597 0.00000 89 4XZ 0.00000 0.00000 -0.00340 0.00000 0.00956 90 4YZ 0.00000 0.00000 0.00494 0.00000 -0.00388 91 7 H 1S 0.05729 0.11018 0.00000 -0.08892 0.00000 92 2S 0.04297 0.12032 0.00000 -0.11391 0.00000 93 8 Cl 1S 0.00123 -0.00055 0.00000 -0.00134 0.00000 94 2S -0.00694 0.00350 0.00000 0.00900 0.00000 95 2PX 0.04758 -0.01164 0.00000 -0.10045 0.00000 96 2PY -0.02895 -0.05326 0.00000 -0.02976 0.00000 97 2PZ 0.00000 0.00000 -0.16142 0.00000 -0.18374 98 3S 0.00926 -0.00334 0.00000 -0.00737 0.00000 99 3PX -0.12140 0.03027 0.00000 0.26016 0.00000 100 3PY 0.07220 0.13609 0.00000 0.07700 0.00000 101 3PZ 0.00000 0.00000 0.40935 0.00000 0.47138 102 4S 0.02569 -0.01840 0.00000 -0.04083 0.00000 103 4PX -0.04262 0.00824 0.00000 0.10598 0.00000 104 4PY 0.03505 0.05164 0.00000 0.03102 0.00000 105 4PZ 0.00000 0.00000 0.20058 0.00000 0.25824 106 5XX -0.01230 -0.00019 0.00000 0.01798 0.00000 107 5YY 0.00641 0.00423 0.00000 -0.00466 0.00000 108 5ZZ 0.00092 -0.00059 0.00000 -0.00285 0.00000 109 5XY 0.00232 0.01229 0.00000 0.00758 0.00000 110 5XZ 0.00000 0.00000 0.02505 0.00000 0.00887 111 5YZ 0.00000 0.00000 0.00837 0.00000 0.00208 112 9 H 1S 0.08614 -0.20071 0.00000 -0.01665 0.00000 113 2S 0.08726 -0.19900 0.00000 -0.02094 0.00000 114 10 H 1S 0.04576 0.12902 0.00000 -0.12770 0.00000 115 2S 0.04742 0.13006 0.00000 -0.13399 0.00000 116 11 H 1S -0.12610 0.04179 0.00000 0.13928 0.00000 117 2S -0.09110 0.05811 0.00000 0.17376 0.00000 118 12 O 1S -0.06006 -0.00366 0.00000 -0.03421 0.00000 119 2S 0.13326 0.00880 0.00000 0.07184 0.00000 120 2PX 0.38748 0.19800 0.00000 0.24363 0.00000 121 2PY 0.14399 -0.04916 0.00000 0.08909 0.00000 122 2PZ 0.00000 0.00000 -0.32902 0.00000 0.24637 123 3S 0.23268 -0.02254 0.00000 0.14410 0.00000 124 3PX 0.25809 0.13672 0.00000 0.17172 0.00000 125 3PY 0.06927 -0.03310 0.00000 0.03987 0.00000 126 3PZ 0.00000 0.00000 -0.23508 0.00000 0.18866 127 4XX -0.02393 -0.01030 0.00000 -0.01038 0.00000 128 4YY -0.00148 0.00920 0.00000 -0.00820 0.00000 129 4ZZ 0.00483 0.00292 0.00000 0.00156 0.00000 130 4XY -0.01187 -0.00119 0.00000 -0.00586 0.00000 131 4XZ 0.00000 0.00000 0.01710 0.00000 -0.01076 132 4YZ 0.00000 0.00000 0.00302 0.00000 -0.00489 133 13 H 1S -0.12184 0.00473 0.00000 -0.09150 0.00000 134 2S -0.07449 0.02879 0.00000 -0.07628 0.00000 31 32 33 34 35 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.31312 -0.25369 -0.23103 -0.01362 0.00169 1 1 C 1S 0.01186 0.00000 0.00000 0.00000 0.00000 2 2S -0.02506 0.00000 0.00000 0.00000 0.00000 3 2PX 0.05508 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00113 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.08103 -0.26106 0.01760 0.40913 6 3S -0.06508 0.00000 0.00000 0.00000 0.00000 7 3PX 0.02026 0.00000 0.00000 0.00000 0.00000 8 3PY 0.01522 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.04642 -0.15211 0.01855 0.44785 10 4XX 0.00071 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00189 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00013 0.00000 0.00000 0.00000 0.00000 13 4XY -0.00441 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01924 0.01275 0.02079 -0.00160 15 4YZ 0.00000 -0.00931 -0.01691 0.02405 0.00003 16 2 C 1S -0.02082 0.00000 0.00000 0.00000 0.00000 17 2S 0.04524 0.00000 0.00000 0.00000 0.00000 18 2PX -0.10933 0.00000 0.00000 0.00000 0.00000 19 2PY 0.04078 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.35493 -0.13218 -0.30813 -0.14502 21 3S 0.11884 0.00000 0.00000 0.00000 0.00000 22 3PX -0.02916 0.00000 0.00000 0.00000 0.00000 23 3PY 0.01090 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.26690 -0.11106 -0.42571 -0.18968 25 4XX -0.00255 0.00000 0.00000 0.00000 0.00000 26 4YY -0.00046 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00104 0.00000 0.00000 0.00000 0.00000 28 4XY -0.00374 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00243 -0.01421 -0.01266 0.02956 30 4YZ 0.00000 0.00716 0.00081 0.01378 0.00020 31 3 C 1S 0.00121 0.00000 0.00000 0.00000 0.00000 32 2S -0.00341 0.00000 0.00000 0.00000 0.00000 33 2PX 0.03515 0.00000 0.00000 0.00000 0.00000 34 2PY -0.11875 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.22856 0.18852 0.34576 -0.21478 36 3S 0.00702 0.00000 0.00000 0.00000 0.00000 37 3PX -0.00211 0.00000 0.00000 0.00000 0.00000 38 3PY 0.01475 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.14662 0.12672 0.43292 -0.27021 40 4XX 0.01090 0.00000 0.00000 0.00000 0.00000 41 4YY -0.01024 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00010 0.00000 0.00000 0.00000 0.00000 43 4XY -0.01654 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.01466 0.00048 -0.01403 -0.00171 45 4YZ 0.00000 -0.01075 0.01722 0.01135 0.02824 46 4 C 1S 0.01997 0.00000 0.00000 0.00000 0.00000 47 2S -0.04225 0.00000 0.00000 0.00000 0.00000 48 2PX 0.06819 0.00000 0.00000 0.00000 0.00000 49 2PY 0.10065 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.05843 0.31632 -0.01002 0.35968 51 3S -0.12951 0.00000 0.00000 0.00000 0.00000 52 3PX 0.01478 0.00000 0.00000 0.00000 0.00000 53 3PY 0.03762 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 -0.04335 0.24126 -0.02146 0.49826 55 4XX 0.00539 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00264 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00114 0.00000 0.00000 0.00000 0.00000 58 4XY -0.00095 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.01002 0.00010 -0.01948 -0.00928 60 4YZ 0.00000 -0.01128 -0.00633 -0.02280 0.00700 61 5 C 1S -0.00858 0.00000 0.00000 0.00000 0.00000 62 2S 0.01864 0.00000 0.00000 0.00000 0.00000 63 2PX -0.05288 0.00000 0.00000 0.00000 0.00000 64 2PY -0.04335 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.27067 0.05274 -0.31597 -0.20800 66 3S 0.04725 0.00000 0.00000 0.00000 0.00000 67 3PX -0.04143 0.00000 0.00000 0.00000 0.00000 68 3PY -0.01496 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 -0.18929 0.03622 -0.40633 -0.27593 70 4XX 0.00185 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00429 0.00000 0.00000 0.00000 0.00000 72 4ZZ -0.00045 0.00000 0.00000 0.00000 0.00000 73 4XY -0.00235 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00393 -0.01933 0.01285 -0.02553 75 4YZ 0.00000 0.00430 0.00396 -0.01221 -0.00085 76 6 C 1S -0.00356 0.00000 0.00000 0.00000 0.00000 77 2S 0.00729 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00159 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00107 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.20316 -0.26659 0.30753 -0.14124 81 3S 0.01810 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00107 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00448 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 -0.14631 -0.20802 0.40372 -0.18687 85 4XX 0.00190 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00199 0.00000 0.00000 0.00000 0.00000 87 4ZZ -0.00026 0.00000 0.00000 0.00000 0.00000 88 4XY -0.00150 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00561 0.00196 0.01273 0.00219 90 4YZ 0.00000 -0.00922 0.01108 -0.01313 -0.02849 91 7 H 1S 0.00118 0.00000 0.00000 0.00000 0.00000 92 2S -0.03126 0.00000 0.00000 0.00000 0.00000 93 8 Cl 1S 0.00013 0.00000 0.00000 0.00000 0.00000 94 2S -0.00037 0.00000 0.00000 0.00000 0.00000 95 2PX 0.08469 0.00000 0.00000 0.00000 0.00000 96 2PY -0.26225 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.11657 0.07210 0.04436 -0.02640 98 3S 0.00194 0.00000 0.00000 0.00000 0.00000 99 3PX -0.21757 0.00000 0.00000 0.00000 0.00000 100 3PY 0.67415 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 -0.30385 -0.18913 -0.11875 0.07099 102 4S -0.00121 0.00000 0.00000 0.00000 0.00000 103 4PX -0.11814 0.00000 0.00000 0.00000 0.00000 104 4PY 0.36365 0.00000 0.00000 0.00000 0.00000 105 4PZ 0.00000 -0.18115 -0.11522 -0.13096 0.07898 106 5XX -0.00367 0.00000 0.00000 0.00000 0.00000 107 5YY 0.00378 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00018 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00650 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.01261 0.01053 0.03947 -0.02886 111 5YZ 0.00000 0.00159 0.00658 0.01791 -0.00098 112 9 H 1S 0.00093 0.00000 0.00000 0.00000 0.00000 113 2S 0.03003 0.00000 0.00000 0.00000 0.00000 114 10 H 1S -0.03385 0.00000 0.00000 0.00000 0.00000 115 2S -0.04271 0.00000 0.00000 0.00000 0.00000 116 11 H 1S 0.00590 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 12 O 1S 0.00339 0.00000 0.00000 0.00000 0.00000 119 2S -0.00638 0.00000 0.00000 0.00000 0.00000 120 2PX -0.06802 0.00000 0.00000 0.00000 0.00000 121 2PY -0.00051 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 -0.11495 0.30028 -0.00818 -0.18235 123 3S -0.00885 0.00000 0.00000 0.00000 0.00000 124 3PX -0.05170 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00183 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 -0.09200 0.24613 -0.01087 -0.19808 127 4XX 0.00276 0.00000 0.00000 0.00000 0.00000 128 4YY -0.00008 0.00000 0.00000 0.00000 0.00000 129 4ZZ -0.00060 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00138 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00189 -0.00732 0.00357 -0.00476 132 4YZ 0.00000 0.00171 -0.01072 0.00533 0.01386 133 13 H 1S 0.01195 0.00000 0.00000 0.00000 0.00000 134 2S 0.00766 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.02698 0.05969 0.11241 0.14182 0.15255 1 1 C 1S -0.02571 -0.00884 0.01046 -0.00070 0.00000 2 2S 0.05726 0.03111 -0.00962 0.03755 0.00000 3 2PX -0.02679 0.09402 -0.11660 -0.15805 0.00000 4 2PY -0.05561 -0.05712 0.02701 0.13223 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.37548 6 3S 0.16358 -0.32560 -0.29149 -0.28667 0.00000 7 3PX -0.01940 0.37409 0.18203 -0.08809 0.00000 8 3PY -0.09389 -0.05887 -0.12853 -0.13989 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.53992 10 4XX -0.01087 0.00082 -0.00177 0.00860 0.00000 11 4YY 0.00234 -0.01218 0.00814 -0.00858 0.00000 12 4ZZ 0.00292 0.00723 -0.00265 -0.00209 0.00000 13 4XY 0.01570 0.01049 -0.02598 -0.02996 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00421 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00745 16 2 C 1S -0.00678 0.02633 0.04178 0.05619 0.00000 17 2S 0.00169 -0.06729 -0.10640 -0.09605 0.00000 18 2PX 0.01460 0.03753 0.02269 0.02487 0.00000 19 2PY -0.11597 0.09736 0.01580 0.26806 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.27741 21 3S 0.19697 -0.06988 -0.09020 -0.70928 0.00000 22 3PX -0.02615 0.42051 0.09972 -0.05104 0.00000 23 3PY -0.17285 0.40949 0.44476 1.12145 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.53278 25 4XX 0.01976 0.00467 0.00678 0.00206 0.00000 26 4YY -0.02291 -0.00410 0.00626 0.01052 0.00000 27 4ZZ -0.00015 0.00129 -0.00448 -0.00170 0.00000 28 4XY -0.00685 -0.01632 0.00683 0.01795 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00922 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01975 31 3 C 1S -0.09601 -0.02702 -0.03721 -0.00602 0.00000 32 2S 0.17241 0.06376 0.06684 0.03023 0.00000 33 2PX -0.39169 0.01687 -0.17507 -0.06571 0.00000 34 2PY -0.13011 -0.05352 -0.06380 0.02020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.28806 36 3S 0.90703 0.15662 0.24094 -0.36944 0.00000 37 3PX -0.63311 -0.18178 -0.59805 -0.36184 0.00000 38 3PY -0.21574 -0.23611 -0.12454 0.07780 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50982 40 4XX -0.01776 -0.00023 0.00273 0.00565 0.00000 41 4YY 0.00075 -0.00836 -0.01076 -0.01309 0.00000 42 4ZZ -0.00134 0.00124 -0.00053 0.00233 0.00000 43 4XY -0.00638 0.00141 0.01110 -0.00844 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01741 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00509 46 4 C 1S -0.00530 0.00718 0.04344 -0.01947 0.00000 47 2S 0.00178 -0.02509 -0.09901 0.00306 0.00000 48 2PX -0.03595 0.00928 0.06980 -0.11098 0.00000 49 2PY 0.09089 0.03287 -0.03978 0.15995 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.27235 51 3S 0.17139 0.16550 -0.33041 0.64112 0.00000 52 3PX -0.07645 0.07955 0.42927 -0.19303 0.00000 53 3PY 0.07864 -0.06812 -0.20353 0.19201 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.51733 55 4XX 0.00134 0.00021 0.01068 -0.00339 0.00000 56 4YY -0.00415 0.00433 -0.00043 0.00560 0.00000 57 4ZZ 0.00018 -0.00070 -0.00282 -0.00373 0.00000 58 4XY 0.02373 -0.00195 -0.00600 0.01027 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01387 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01003 61 5 C 1S -0.02905 -0.01658 0.04472 -0.01997 0.00000 62 2S 0.06027 0.04120 -0.04706 0.02978 0.00000 63 2PX -0.04690 0.04219 -0.08947 -0.00530 0.00000 64 2PY 0.01731 -0.01009 -0.20930 0.17455 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.28478 66 3S 0.26115 0.07541 -1.17170 0.24478 0.00000 67 3PX -0.04939 0.09389 -0.16182 0.09959 0.00000 68 3PY 0.10140 0.11520 -0.29600 0.54950 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.53301 70 4XX 0.00445 0.00183 -0.01622 0.00312 0.00000 71 4YY -0.01104 -0.00598 0.01626 -0.00588 0.00000 72 4ZZ 0.00039 0.00088 0.00353 -0.00104 0.00000 73 4XY -0.00970 -0.00034 0.00275 -0.00785 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00103 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01588 76 6 C 1S -0.01720 0.01515 0.04341 0.01504 0.00000 77 2S 0.03395 -0.03972 -0.08624 -0.04246 0.00000 78 2PX 0.00077 0.00819 -0.19519 -0.03655 0.00000 79 2PY 0.00178 0.05501 -0.05816 0.04944 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.30194 81 3S 0.19501 -0.02285 -0.42364 0.10557 0.00000 82 3PX 0.03034 -0.05947 -0.77153 -0.34985 0.00000 83 3PY -0.01974 -0.03263 -0.03764 -0.04866 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.55547 85 4XX -0.00560 -0.00282 0.02287 0.00068 0.00000 86 4YY 0.00122 0.00443 -0.01195 0.00884 0.00000 87 4ZZ 0.00106 -0.00012 -0.00188 -0.00308 0.00000 88 4XY -0.00440 -0.01152 0.01346 0.01859 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.01843 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00839 91 7 H 1S -0.06592 -0.03884 0.03843 0.09370 0.00000 92 2S -0.43223 0.48620 0.58694 1.68725 0.00000 93 8 Cl 1S -0.02098 -0.00150 -0.01176 -0.00594 0.00000 94 2S 0.10340 0.01004 0.05230 0.01971 0.00000 95 2PX 0.14934 0.01060 0.04427 0.02211 0.00000 96 2PY 0.04979 0.00462 0.01342 -0.02611 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01210 98 3S -0.20589 -0.00713 -0.13170 -0.08443 0.00000 99 3PX -0.39786 -0.03030 -0.11568 -0.06624 0.00000 100 3PY -0.13292 -0.01383 -0.03551 0.09089 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.02340 102 4S -0.63615 -0.16683 -0.36731 -0.06742 0.00000 103 4PX -0.79624 -0.15022 -0.45048 -0.10157 0.00000 104 4PY -0.25995 -0.03146 -0.14978 -0.12038 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.14437 106 5XX 0.10552 0.01317 0.05452 0.00478 0.00000 107 5YY -0.03378 -0.00592 -0.01873 0.00227 0.00000 108 5ZZ -0.04169 -0.00316 -0.03070 -0.01482 0.00000 109 5XY 0.05877 0.00666 0.02748 0.01313 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 -0.05175 111 5YZ 0.00000 0.00000 0.00000 0.00000 -0.01754 112 9 H 1S -0.06061 0.01371 0.04107 -0.03809 0.00000 113 2S -0.34268 0.06781 0.72929 -0.77097 -0.00001 114 10 H 1S -0.04615 -0.02458 0.05556 -0.04124 0.00000 115 2S -0.29793 -0.19999 1.06717 -0.84629 0.00000 116 11 H 1S -0.02086 -0.03072 0.08995 0.04297 0.00000 117 2S -0.14396 -0.00868 1.21334 0.37262 0.00000 118 12 O 1S 0.00579 0.08580 -0.01023 -0.03345 0.00000 119 2S -0.02155 -0.12210 0.04270 0.08981 0.00000 120 2PX 0.06601 0.15205 -0.06337 -0.10957 0.00000 121 2PY -0.05903 0.25359 0.06036 0.03117 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.10858 123 3S -0.02768 -1.04567 -0.02661 0.25438 0.00000 124 3PX 0.07178 0.23759 -0.03560 -0.13470 0.00000 125 3PY -0.07971 0.40749 0.05142 0.03923 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.15900 127 4XX -0.00104 0.02748 0.00748 0.00070 0.00000 128 4YY -0.00105 0.02979 -0.00580 -0.00439 0.00000 129 4ZZ -0.00195 0.03899 0.00509 0.00075 0.00000 130 4XY -0.00232 -0.01329 0.00789 0.00521 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00919 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01323 133 13 H 1S -0.01578 0.14652 -0.01022 -0.02908 0.00000 134 2S -0.09567 1.35543 0.00241 -0.22043 0.00000 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.16459 0.18059 0.23594 0.26410 0.28560 1 1 C 1S 0.01139 0.00610 -0.13681 -0.00128 -0.06702 2 2S -0.00414 -0.04583 0.20762 0.02745 0.10353 3 2PX -0.02059 -0.02954 0.08432 0.15294 -0.05233 4 2PY -0.05340 -0.03099 -0.19052 0.00476 0.28467 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.37221 0.60917 2.13148 -0.96179 2.19403 7 3PX -0.06678 -0.38300 0.25856 0.99272 -0.52059 8 3PY -0.27616 0.46279 -0.65836 -0.07427 1.74982 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4XX -0.00068 -0.00021 -0.02807 -0.02630 0.00901 11 4YY -0.00195 0.00877 -0.00895 0.00803 -0.01130 12 4ZZ 0.00126 -0.00556 0.01968 0.00786 -0.00462 13 4XY 0.00825 0.00277 0.01653 0.01048 -0.01504 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 0.04354 0.02114 0.08451 0.04069 -0.01023 17 2S -0.08426 0.00485 -0.16961 -0.09248 0.03277 18 2PX 0.12131 0.03242 -0.08165 0.08237 -0.07842 19 2PY 0.07697 0.06056 0.00113 -0.11328 -0.09766 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.49998 -0.83777 -1.26075 -0.21118 0.28338 22 3PX 0.20959 0.10937 -0.60272 1.46513 -0.65805 23 3PY 0.51832 -0.24521 0.40063 -0.31054 -0.69742 24 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 4XX 0.00108 -0.00036 0.03321 -0.01067 -0.00943 26 4YY 0.00835 -0.00284 -0.02835 0.02416 0.01194 27 4ZZ -0.00198 0.00354 -0.00112 -0.00601 0.00131 28 4XY -0.01017 -0.00300 -0.00574 -0.02491 0.03193 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 -0.05524 -0.01160 0.02135 -0.08774 0.01571 32 2S 0.12160 -0.03005 0.02722 0.12701 -0.03423 33 2PX -0.01024 -0.00138 0.06152 0.20851 -0.11284 34 2PY 0.02939 -0.04284 -0.15974 0.02133 0.11345 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.32427 1.09299 -1.29173 2.29600 -0.05188 37 3PX -0.38062 0.31305 -0.04757 0.23650 -0.45046 38 3PY -0.01997 0.11591 -0.80856 -0.30321 0.21432 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00547 0.00859 -0.03517 0.02162 0.00848 41 4YY -0.02346 0.00615 0.01940 -0.01866 0.00406 42 4ZZ 0.00318 -0.00660 0.00986 -0.00511 -0.00428 43 4XY 0.01171 0.00813 0.01896 0.03036 0.01481 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 0.08185 -0.05620 -0.06041 -0.00900 -0.03121 47 2S -0.14283 0.14557 0.06799 -0.00475 0.05241 48 2PX 0.18964 -0.00998 0.08538 0.05043 0.21724 49 2PY -0.08662 0.12932 -0.09657 0.12029 -0.03563 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.20213 0.16109 1.60773 0.78993 0.54247 52 3PX 0.71467 -0.39324 0.23056 1.17715 1.27908 53 3PY -0.55423 1.02992 -0.69469 0.85323 -0.11777 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00490 -0.01764 0.00460 -0.02716 -0.01402 56 4YY 0.01642 -0.00052 -0.00768 0.03539 0.01025 57 4ZZ -0.00013 0.00589 -0.00040 -0.00299 -0.00056 58 4XY 0.00263 -0.01018 -0.00817 -0.02091 0.00987 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 -0.00859 0.10161 0.00831 0.04204 0.05524 62 2S 0.02597 -0.20619 0.01707 -0.01934 -0.05933 63 2PX -0.03819 -0.02986 0.07512 0.18226 0.00170 64 2PY 0.05127 -0.14283 -0.06084 0.10689 0.15758 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.06792 -1.08509 -0.45705 -1.77530 -1.65923 67 3PX -0.33294 -0.26490 0.53525 0.80766 0.40679 68 3PY 0.40119 -1.26038 0.08158 0.82456 0.60263 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00139 0.02620 0.01035 0.00329 0.02694 71 4YY -0.00239 -0.00335 -0.01437 -0.00702 -0.01809 72 4ZZ 0.00115 -0.00354 0.00455 0.00381 -0.00118 73 4XY -0.00062 -0.00955 0.02319 -0.00720 0.01132 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.05962 -0.06865 0.05033 -0.00305 0.03859 77 2S 0.06229 0.16843 -0.11225 -0.01847 -0.01061 78 2PX 0.19927 0.08522 0.06708 -0.12986 0.02626 79 2PY 0.04944 0.10787 0.05377 -0.02909 0.17000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 1.47659 0.27885 -0.53560 0.10493 -1.31843 82 3PX 0.43444 0.97334 -0.04853 -1.18933 0.10610 83 3PY 0.10046 0.71424 0.22196 -0.10197 1.79620 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00267 -0.00713 -0.01818 -0.02051 -0.02064 86 4YY -0.00216 -0.01132 0.01421 0.01844 0.02747 87 4ZZ -0.00468 0.00544 0.00341 -0.00158 -0.00010 88 4XY -0.00231 0.01202 -0.00658 -0.00854 0.03185 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.04217 0.00543 -0.04067 0.06954 0.06228 92 2S 0.89705 0.25119 0.69704 0.13736 -0.81769 93 8 Cl 1S -0.00952 0.00484 -0.01043 0.02608 0.00170 94 2S 0.03420 -0.00505 0.01336 -0.04172 0.00605 95 2PX 0.00968 0.00483 0.01827 -0.01980 -0.00896 96 2PY 0.01300 -0.02955 -0.02718 -0.01783 -0.00552 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.12891 0.09723 -0.20527 0.49607 0.05497 99 3PX -0.01973 -0.00869 -0.06304 0.06278 0.03985 100 3PY -0.03726 0.09819 0.07219 0.05371 0.01493 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S -0.17596 -0.11683 0.28463 -0.77657 -0.27800 103 4PX -0.28316 -0.04915 0.05763 -0.26485 -0.23329 104 4PY -0.10247 -0.04626 0.19422 -0.02407 -0.05560 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.02056 0.03014 0.00199 0.08477 0.04113 107 5YY -0.00703 -0.01306 -0.03388 -0.03598 -0.01378 108 5ZZ -0.02290 0.00852 -0.01641 0.04824 -0.00717 109 5XY 0.02036 0.00056 -0.09084 0.01199 0.00215 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.04453 -0.04114 0.01091 0.06961 -0.02618 113 2S 1.57979 -1.14835 0.14422 0.02606 0.82571 114 10 H 1S -0.01855 0.03018 -0.00769 -0.04614 -0.07837 115 2S -0.33320 1.75844 0.06853 -0.51517 -0.37385 116 11 H 1S -0.02080 -0.04913 -0.04358 -0.05428 -0.00688 117 2S -1.19933 -1.37643 0.11641 0.94306 -0.19763 118 12 O 1S -0.01689 -0.01335 0.05500 0.00652 -0.01725 119 2S 0.03243 0.02142 -0.09264 -0.02630 0.03629 120 2PX 0.02374 0.02199 0.19963 0.07259 -0.05502 121 2PY -0.05361 0.05089 -0.24867 -0.12996 0.14586 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.18394 0.22189 -0.76341 -0.09553 0.31703 124 3PX -0.01570 -0.06765 0.46238 0.06639 -0.22592 125 3PY -0.06987 0.08216 -0.49965 -0.27905 0.22027 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.00002 0.00266 0.00903 0.00716 -0.00669 128 4YY -0.00425 -0.00812 0.01276 -0.00885 0.00608 129 4ZZ -0.00407 -0.00160 0.02115 -0.00445 -0.00107 130 4XY -0.00247 -0.00552 -0.01067 0.00411 -0.01826 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S -0.04994 -0.02535 -0.05993 -0.05470 0.03973 134 2S -0.31160 0.08078 -0.37629 -0.46819 0.53976 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.31200 0.33295 0.40020 0.41192 0.42634 1 1 C 1S 0.05500 -0.00926 0.03431 -0.02707 -0.02629 2 2S -0.02378 0.01814 -0.08182 0.04273 -0.02224 3 2PX -0.10217 0.29548 0.12497 0.24392 0.10229 4 2PY 0.16153 0.09303 0.10949 0.15670 -0.11111 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.49045 -0.20802 -0.43182 0.81821 -0.19195 7 3PX -0.63048 1.22880 0.37357 1.26135 0.99167 8 3PY 1.05822 0.29254 0.24167 1.79788 -0.20094 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01529 0.02748 0.01653 -0.00796 -0.04229 11 4YY 0.00361 -0.03763 0.00708 0.00324 -0.00924 12 4ZZ -0.01884 0.00781 -0.01179 0.00674 0.01774 13 4XY 0.01944 0.01287 0.01643 0.00184 -0.02163 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 0.00814 -0.08883 -0.01551 0.00353 -0.02410 17 2S 0.08651 0.08704 -0.03968 0.01383 0.05624 18 2PX 0.17920 0.00608 0.22261 -0.01995 -0.32715 19 2PY 0.00105 0.18138 -0.05763 0.10198 0.07703 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -1.34303 2.89862 0.21630 -0.32438 0.98496 22 3PX 1.57126 -0.05730 0.55866 1.99671 0.61416 23 3PY -0.53952 1.51745 -0.47052 -0.79465 1.12118 24 3PZ 0.00001 0.00000 0.00000 0.00001 0.00000 25 4XX -0.00616 -0.02465 -0.02746 -0.02232 -0.00929 26 4YY 0.01477 0.01224 0.00597 0.00684 0.02437 27 4ZZ -0.00200 0.00459 0.00555 0.00830 -0.00603 28 4XY 0.00510 0.00087 -0.02369 -0.01020 0.00462 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 0.02194 0.02909 -0.02557 -0.03547 0.07217 32 2S -0.05741 -0.02784 -0.13058 0.04305 -0.02033 33 2PX -0.04857 -0.10580 0.15364 -0.01872 0.17642 34 2PY -0.24209 0.07308 0.04006 -0.08472 0.04028 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.02405 -0.51939 0.94271 0.80540 -1.47409 37 3PX 0.07799 -1.62492 0.65392 1.26129 -1.54410 38 3PY -2.59652 1.49250 0.06760 -1.07790 -1.23793 39 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 40 4XX 0.02896 0.05277 -0.03117 -0.00494 0.07795 41 4YY -0.00025 -0.02390 -0.05354 -0.03314 0.02534 42 4ZZ -0.01170 -0.00919 0.01792 0.01995 -0.04651 43 4XY 0.02921 -0.01154 0.00022 -0.05553 0.00363 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 -0.07204 0.01372 -0.01060 0.03800 -0.01898 47 2S 0.04389 0.01275 -0.06234 -0.11440 0.06219 48 2PX 0.01854 0.07654 0.14047 0.06853 -0.18160 49 2PY -0.07778 0.10217 0.20942 0.19301 -0.15759 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 2.69371 -0.46631 0.29212 -0.68820 0.67240 52 3PX -0.13078 0.69818 -0.05643 -1.71201 -0.17990 53 3PY -1.30437 0.73499 0.47553 -0.60902 -1.61242 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01496 0.01941 -0.02809 0.01522 0.01055 56 4YY -0.01489 -0.01293 0.01098 -0.01232 0.01287 57 4ZZ -0.00430 -0.00190 0.00291 -0.00450 -0.00905 58 4XY -0.02554 -0.01215 -0.00118 0.03785 -0.00292 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 -0.02264 -0.04511 0.02534 -0.01392 0.01151 62 2S -0.00433 0.09108 -0.06382 0.03818 -0.00767 63 2PX 0.10117 0.09130 0.07981 -0.24151 -0.13526 64 2PY -0.00547 -0.19795 0.02315 -0.05550 0.08420 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 1.16291 0.42306 -0.31457 0.46551 -1.05325 67 3PX 1.16194 1.08731 0.33712 -1.46684 -1.52213 68 3PY -0.36906 -1.08566 0.03322 -0.26072 0.96487 69 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 70 4XX -0.00954 0.01219 0.02486 0.02309 -0.01625 71 4YY 0.00749 -0.02576 -0.01350 -0.02192 0.00237 72 4ZZ -0.00309 0.00462 -0.00567 0.00380 0.00097 73 4XY 0.03738 0.01927 0.00039 0.00108 -0.01466 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.03110 0.08084 -0.00211 0.03083 -0.03680 77 2S 0.00718 -0.12296 0.03317 0.00765 -0.03132 78 2PX 0.16486 0.16973 -0.05811 0.00681 -0.04598 79 2PY -0.19322 0.03025 -0.04941 0.04478 0.12346 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.36431 -1.96424 -0.32379 -1.24103 1.63862 82 3PX 1.08922 0.72392 -0.16208 -0.11739 -1.26421 83 3PY -0.64678 -0.17176 0.07264 2.16633 0.93204 84 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 85 4XX 0.01148 -0.01312 -0.01710 -0.01160 -0.00510 86 4YY 0.00498 0.02353 0.01465 0.00979 -0.01444 87 4ZZ -0.00468 -0.00484 0.00205 0.00418 0.00463 88 4XY -0.00197 -0.03206 -0.00749 0.00735 0.00871 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03406 0.04709 -0.05651 0.06757 0.06142 92 2S 0.18317 0.57285 -0.33407 0.04110 0.61632 93 8 Cl 1S 0.00649 0.00830 -0.05590 0.00033 0.00937 94 2S 0.00844 0.00503 0.06215 -0.01330 0.01191 95 2PX -0.04541 -0.03163 -0.12568 0.04284 -0.22310 96 2PY 0.03920 -0.03998 -0.02343 0.20175 0.01651 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.17223 0.20609 -1.14679 -0.02621 0.25143 99 3PX 0.18211 0.11354 0.45371 -0.16801 0.83934 100 3PY -0.15484 0.17100 0.08389 -0.74504 -0.05975 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S -0.65702 -0.77974 1.71666 0.42164 -1.15358 103 4PX -0.68939 -0.44014 -0.17568 0.47658 -1.53509 104 4PY 0.35992 -0.65216 0.00829 0.87225 -0.12465 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.14090 0.00466 -0.17733 -0.06535 0.08299 107 5YY -0.07238 0.06716 -0.06874 0.02686 0.02057 108 5ZZ -0.01346 -0.01292 -0.01504 0.02102 -0.03395 109 5XY -0.05538 0.15208 -0.03815 0.02799 0.03235 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.10074 0.05522 -0.06298 -0.09254 -0.02833 113 2S 0.06374 0.13465 -0.38581 -0.47007 0.37520 114 10 H 1S 0.09076 -0.06130 -0.04156 -0.08840 0.02841 115 2S -0.12385 0.58536 0.00588 0.37132 -0.18875 116 11 H 1S 0.01197 -0.07151 -0.08214 -0.01540 0.03844 117 2S -0.44459 -0.15208 0.22892 -0.08263 0.28934 118 12 O 1S -0.05075 0.02688 -0.00391 0.00161 0.01712 119 2S 0.02019 -0.04207 0.00612 0.01135 0.00174 120 2PX -0.07862 -0.04181 -0.01660 0.06623 0.05782 121 2PY 0.07031 -0.16531 -0.00519 -0.06704 -0.03945 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 1.07481 -0.38288 0.05189 0.00807 -0.46353 124 3PX -0.45605 0.03452 -0.06084 -0.10830 0.15909 125 3PY 0.32758 -0.36700 -0.03050 -0.29348 -0.21958 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.01819 -0.01511 -0.00524 0.01493 0.02282 128 4YY -0.02018 0.03938 0.00661 0.00566 -0.00621 129 4ZZ -0.04371 0.00227 -0.00543 0.00570 0.02329 130 4XY 0.00423 0.00079 0.00976 -0.00901 -0.01419 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.03161 0.05871 0.02614 -0.05173 -0.08492 134 2S -0.01125 -0.24999 -0.10398 -0.20313 -0.06020 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.44447 0.50243 0.50656 0.51790 0.53109 1 1 C 1S 0.00000 -0.06779 0.05201 0.00000 -0.01955 2 2S 0.00000 0.29792 -0.25426 0.00000 -0.59675 3 2PX 0.00000 0.17291 -0.06155 0.00000 -0.00246 4 2PY 0.00000 -0.15047 0.05798 0.00000 -0.04320 5 2PZ -0.00129 0.00000 0.00000 0.45126 0.00000 6 3S 0.00000 2.29616 -1.35346 0.00000 0.89201 7 3PX 0.00000 -2.34083 1.16769 0.00000 0.35991 8 3PY 0.00000 2.02822 -1.16825 0.00001 -0.42719 9 3PZ -0.06314 -0.00001 0.00001 -0.41855 0.00000 10 4XX 0.00000 -0.02532 -0.06569 0.00000 -0.05074 11 4YY 0.00000 0.03994 0.05162 0.00000 -0.07353 12 4ZZ 0.00000 0.00075 -0.00720 0.00000 0.02485 13 4XY 0.00000 0.03213 -0.01689 0.00000 -0.08152 14 4XZ 0.01122 0.00000 0.00000 -0.00087 0.00000 15 4YZ 0.00176 0.00000 0.00000 0.00504 0.00000 16 2 C 1S 0.00000 0.07918 -0.02599 0.00000 0.00430 17 2S 0.00000 -0.00326 -0.11661 0.00000 -0.50906 18 2PX 0.00000 -0.08153 -0.24521 0.00000 -0.13225 19 2PY 0.00000 -0.17034 0.01268 0.00000 -0.23801 20 2PZ -0.25061 0.00000 0.00000 0.39494 0.00000 21 3S 0.00000 -2.78205 2.03699 -0.00001 0.54600 22 3PX 0.00000 -0.20811 0.57045 0.00000 -0.18559 23 3PY 0.00000 -2.33487 1.17754 -0.00001 0.35529 24 3PZ 0.28350 0.00000 0.00000 -0.22692 0.00000 25 4XX 0.00000 0.00556 0.02394 0.00000 -0.08345 26 4YY 0.00000 0.04039 -0.02049 0.00000 -0.00807 27 4ZZ 0.00000 -0.02256 -0.00474 0.00000 0.00783 28 4XY 0.00000 -0.02874 -0.04394 0.00000 0.04022 29 4XZ -0.00509 0.00000 0.00000 0.00070 0.00000 30 4YZ -0.01272 0.00000 0.00000 0.00612 0.00000 31 3 C 1S 0.00000 -0.05933 0.02867 0.00000 -0.00807 32 2S 0.00000 0.01686 0.01530 0.00000 -0.38447 33 2PX 0.00000 0.22654 0.04695 0.00000 -0.24577 34 2PY 0.00000 -0.12850 -0.29892 0.00000 0.00100 35 2PZ -0.16107 0.00000 0.00000 0.31765 0.00000 36 3S 0.00000 3.04373 -1.74619 0.00001 0.22419 37 3PX 0.00000 1.59659 -1.23171 0.00001 0.25848 38 3PY 0.00000 0.72456 0.29983 0.00000 0.22651 39 3PZ -0.15545 0.00000 0.00000 -0.32857 0.00000 40 4XX 0.00000 0.04431 -0.00011 0.00000 -0.00498 41 4YY 0.00000 -0.02934 -0.01404 0.00000 -0.07082 42 4ZZ 0.00000 -0.00352 0.00367 0.00000 0.01595 43 4XY 0.00000 0.00964 -0.03255 0.00000 0.02932 44 4XZ -0.00062 0.00000 0.00000 0.01208 0.00000 45 4YZ 0.00064 0.00000 0.00000 0.00078 0.00000 46 4 C 1S 0.00000 0.07906 -0.03706 0.00000 0.00313 47 2S 0.00000 -0.07313 0.04668 0.00000 -0.36028 48 2PX 0.00000 -0.14056 0.23209 0.00000 -0.10410 49 2PY 0.00000 0.13669 0.08532 0.00000 0.18346 50 2PZ -0.23156 0.00000 0.00000 0.33851 0.00000 51 3S 0.00000 -2.83537 1.30247 -0.00001 0.26402 52 3PX 0.00000 -1.61066 0.71826 0.00000 0.10081 53 3PY 0.00000 1.07289 -1.05908 0.00000 0.08427 54 3PZ 0.25883 -0.00001 0.00000 -0.18479 0.00000 55 4XX 0.00000 0.02563 0.03292 0.00000 -0.03190 56 4YY 0.00000 -0.00767 -0.02994 0.00000 -0.03143 57 4ZZ 0.00000 -0.01653 0.00249 0.00000 0.00494 58 4XY 0.00000 -0.05008 0.00143 0.00000 -0.04194 59 4XZ -0.01062 0.00000 0.00000 0.00695 0.00000 60 4YZ 0.00703 0.00000 0.00000 -0.00334 0.00000 61 5 C 1S 0.00000 -0.07441 0.04614 0.00000 0.00183 62 2S 0.00000 0.02674 -0.08878 0.00000 -0.37083 63 2PX 0.00000 -0.12915 -0.33026 0.00000 0.04669 64 2PY 0.00000 -0.01323 0.20084 0.00000 0.19322 65 2PZ -0.00481 0.00000 0.00000 0.45233 0.00000 66 3S 0.00000 3.03749 -1.73410 0.00001 0.26445 67 3PX 0.00000 -0.47001 0.66926 0.00000 0.10705 68 3PY 0.00000 -2.02478 1.07174 -0.00001 -0.19715 69 3PZ -0.04870 0.00000 0.00000 -0.37028 0.00000 70 4XX 0.00000 -0.03367 0.00792 0.00000 -0.05539 71 4YY 0.00000 0.03616 -0.00509 0.00000 -0.00299 72 4ZZ 0.00000 0.00219 -0.00608 0.00000 0.00345 73 4XY 0.00000 0.02074 0.03498 0.00000 0.01823 74 4XZ 0.00969 0.00000 0.00000 0.00318 0.00000 75 4YZ 0.00575 0.00000 0.00000 -0.01482 0.00000 76 6 C 1S 0.00000 0.06482 -0.07059 0.00000 0.00297 77 2S 0.00000 0.05846 0.00470 0.00000 -0.48506 78 2PX 0.00000 0.13133 -0.00674 0.00000 0.23070 79 2PY 0.00000 -0.17262 -0.31803 0.00000 0.20337 80 2PZ -0.04256 0.00000 0.00000 0.47174 0.00000 81 3S 0.00000 -2.95667 1.73019 -0.00001 0.49214 82 3PX 0.00000 2.10620 -1.48871 0.00001 -0.23612 83 3PY 0.00000 0.82389 0.15470 0.00000 -0.23945 84 3PZ 0.04753 0.00000 0.00000 -0.30252 0.00000 85 4XX 0.00000 0.03932 -0.03783 0.00000 -0.01506 86 4YY 0.00000 -0.01989 -0.02488 0.00000 -0.07308 87 4ZZ 0.00000 -0.00896 0.02801 0.00000 0.00808 88 4XY 0.00000 0.01891 0.04627 0.00000 0.03680 89 4XZ -0.00373 0.00000 0.00000 -0.01672 0.00000 90 4YZ -0.00148 0.00000 0.00000 -0.00204 0.00000 91 7 H 1S 0.00000 0.16940 -0.16538 0.00000 0.07739 92 2S 0.00000 -1.08834 0.44141 0.00000 -0.13133 93 8 Cl 1S 0.00000 -0.00188 0.00209 0.00000 -0.00024 94 2S 0.00000 0.00580 -0.00433 0.00000 0.00687 95 2PX 0.00000 -0.02648 0.04130 0.00000 0.00287 96 2PY 0.00000 -0.08805 -0.07443 0.00000 0.02869 97 2PZ 0.27971 0.00000 0.00000 0.07244 0.00000 98 3S 0.00000 -0.03307 0.04088 0.00000 0.00885 99 3PX 0.00000 0.11924 -0.18135 0.00000 0.00451 100 3PY 0.00000 0.36091 0.30705 0.00000 -0.10903 101 3PZ -1.08046 0.00000 0.00000 -0.28980 0.00000 102 4S 0.00000 0.40049 -0.29414 0.00000 0.04450 103 4PX 0.00000 0.11238 0.12549 0.00000 -0.00416 104 4PY 0.00000 -0.43170 -0.61173 0.00000 0.12231 105 4PZ 1.19108 0.00000 0.00000 0.41517 0.00000 106 5XX 0.00000 -0.03844 -0.10258 0.00000 0.05408 107 5YY 0.00000 0.03027 0.10793 0.00000 -0.02875 108 5ZZ 0.00000 0.01770 -0.00817 0.00000 -0.00708 109 5XY 0.00000 0.08825 0.15105 0.00000 0.02776 110 5XZ -0.05068 0.00000 0.00000 -0.06468 0.00000 111 5YZ -0.01748 0.00000 0.00000 -0.01959 0.00000 112 9 H 1S 0.00000 0.25542 0.01280 0.00000 0.07539 113 2S 0.00000 -0.83651 0.63748 0.00000 -0.22023 114 10 H 1S 0.00000 0.06509 0.07098 0.00000 0.07535 115 2S 0.00000 0.57758 -0.51264 0.00000 -0.08540 116 11 H 1S 0.00000 0.25848 -0.13731 0.00000 0.03250 117 2S 0.00000 -0.90437 0.50877 0.00000 -0.15399 118 12 O 1S 0.00000 -0.02296 -0.00310 0.00000 0.01844 119 2S 0.00000 -0.05322 0.10101 0.00000 -0.01122 120 2PX 0.00000 0.18260 0.01722 0.00000 -0.07801 121 2PY 0.00000 0.01332 0.07679 0.00000 0.00528 122 2PZ -0.01784 0.00000 0.00000 0.06829 0.00000 123 3S 0.00000 1.17101 -0.59473 0.00000 -0.51841 124 3PX 0.00000 -0.32129 0.12403 0.00000 0.23852 125 3PY 0.00000 0.29598 -0.14752 0.00000 -0.21978 126 3PZ 0.01636 0.00000 0.00000 0.02789 0.00000 127 4XX 0.00000 0.01706 0.04642 0.00000 -0.01060 128 4YY 0.00000 -0.01237 -0.03278 0.00000 -0.01302 129 4ZZ 0.00000 -0.05357 0.05003 0.00000 0.04349 130 4XY 0.00000 -0.06973 0.03047 0.00000 0.02589 131 4XZ -0.00335 0.00000 0.00000 -0.01366 0.00000 132 4YZ 0.00023 0.00000 0.00000 0.01075 0.00000 133 13 H 1S 0.00000 -0.07423 -0.15493 0.00000 -0.02257 134 2S 0.00000 0.38080 -0.12011 0.00000 -0.09658 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56881 0.58681 0.59567 0.60379 0.60476 1 1 C 1S 0.02313 0.00000 0.02756 0.00000 0.01970 2 2S -0.16095 0.00000 -0.19969 0.00000 0.16923 3 2PX 0.46877 0.00000 -0.03141 0.00000 -0.07371 4 2PY 0.27543 0.00000 -0.37312 0.00000 -0.26744 5 2PZ 0.00000 -0.36322 0.00000 0.21769 0.00000 6 3S -0.00227 0.00000 0.71019 0.00000 -0.10154 7 3PX 1.37090 0.00000 -0.30489 0.00000 -0.36059 8 3PY 0.94641 0.00000 0.01701 0.00000 0.25587 9 3PZ 0.00000 0.34346 0.00000 -0.16437 0.00000 10 4XX 0.02983 0.00000 0.01168 0.00000 0.01434 11 4YY -0.02679 0.00000 0.04270 0.00000 0.06174 12 4ZZ -0.00854 0.00000 -0.02599 0.00000 -0.01884 13 4XY 0.03395 0.00000 0.02619 0.00000 0.03164 14 4XZ 0.00000 0.02911 0.00000 0.00165 0.00000 15 4YZ 0.00000 0.00167 0.00000 0.03008 0.00000 16 2 C 1S -0.06255 0.00000 -0.01048 0.00000 0.01686 17 2S -0.14979 0.00000 0.06285 0.00000 0.20167 18 2PX 0.31384 0.00000 0.14160 0.00000 -0.01451 19 2PY 0.07631 0.00000 0.05438 0.00000 0.07773 20 2PZ 0.00000 -0.64194 0.00000 -0.18716 0.00000 21 3S 0.85965 0.00000 -0.36200 0.00000 -0.10369 22 3PX 1.58507 0.00000 -0.81007 0.00000 -0.38344 23 3PY -0.05884 0.00000 0.04058 0.00000 -0.12059 24 3PZ 0.00000 0.69522 0.00000 0.11671 0.00000 25 4XX -0.07448 0.00000 -0.02410 0.00000 0.05623 26 4YY -0.06580 0.00000 -0.00275 0.00000 0.02468 27 4ZZ 0.04824 0.00000 0.01318 0.00000 -0.01783 28 4XY -0.02189 0.00000 0.00974 0.00000 -0.01295 29 4XZ 0.00000 -0.01485 0.00000 0.02081 0.00000 30 4YZ 0.00000 -0.03896 0.00000 -0.02272 0.00000 31 3 C 1S 0.02511 0.00000 -0.01869 0.00000 0.02033 32 2S -0.18441 0.00000 0.20946 0.00000 -0.15013 33 2PX -0.13289 0.00000 0.01496 0.00000 0.04978 34 2PY 0.00201 0.00000 0.54249 0.00000 -0.28726 35 2PZ 0.00000 -0.03051 0.00000 -0.59767 -0.00001 36 3S -0.23050 0.00000 -0.06785 0.00000 0.30829 37 3PX 0.29444 0.00000 -0.04821 0.00000 -0.38262 38 3PY -1.71358 0.00000 -0.16250 -0.00001 0.74576 39 3PZ 0.00000 0.01325 0.00000 0.71986 0.00000 40 4XX -0.02620 0.00000 0.02268 0.00000 -0.01884 41 4YY 0.02411 0.00000 -0.01638 0.00000 0.03052 42 4ZZ -0.00679 0.00000 0.00773 0.00000 -0.01086 43 4XY 0.01113 0.00000 -0.00593 0.00000 -0.00686 44 4XZ 0.00000 -0.01998 0.00000 -0.05809 0.00000 45 4YZ 0.00000 0.03186 0.00000 -0.02561 0.00000 46 4 C 1S 0.00869 0.00000 0.07408 0.00000 -0.04103 47 2S -0.07979 0.00000 0.03273 0.00000 -0.45309 48 2PX -0.35514 0.00000 -0.17471 0.00000 -0.21427 49 2PY -0.33454 0.00000 0.12492 0.00000 -0.22626 50 2PZ 0.00000 0.50814 0.00000 -0.38777 0.00000 51 3S 0.11509 0.00000 0.06312 -0.00001 0.55773 52 3PX -0.75119 0.00000 0.36437 -0.00001 0.64944 53 3PY -1.15659 0.00000 0.45522 0.00000 0.64718 54 3PZ 0.00000 -0.50937 0.00000 0.34739 0.00000 55 4XX 0.02521 0.00000 0.08002 0.00000 -0.07788 56 4YY -0.01947 0.00000 0.09197 0.00000 -0.10379 57 4ZZ -0.00228 0.00000 -0.06509 0.00000 0.05133 58 4XY 0.00465 0.00000 0.04157 0.00000 0.01571 59 4XZ 0.00000 0.04054 0.00000 -0.00394 0.00000 60 4YZ 0.00000 -0.01428 0.00000 0.03772 0.00000 61 5 C 1S -0.03133 0.00000 -0.03412 0.00000 -0.04548 62 2S -0.01295 0.00000 -0.04053 0.00001 -0.51390 63 2PX -0.14147 0.00000 -0.53011 0.00000 0.23728 64 2PY -0.06675 0.00000 0.03639 0.00000 -0.05182 65 2PZ 0.00000 0.51673 0.00000 0.15133 0.00000 66 3S -0.47571 0.00000 0.22842 0.00000 0.46644 67 3PX -1.90937 0.00000 1.14527 0.00000 0.29737 68 3PY 0.70131 0.00000 -0.39401 0.00000 0.07198 69 3PZ -0.00001 -0.49479 0.00000 -0.12620 0.00000 70 4XX -0.07017 0.00000 -0.04934 0.00000 -0.10820 71 4YY -0.01714 0.00000 -0.02687 0.00000 -0.11273 72 4ZZ 0.03492 0.00000 0.02915 0.00000 0.06353 73 4XY 0.00008 0.00000 -0.03044 0.00000 0.01018 74 4XZ 0.00000 -0.02307 0.00000 0.02607 0.00000 75 4YZ 0.00000 -0.03838 0.00000 -0.02726 0.00000 76 6 C 1S 0.01433 0.00000 -0.04783 0.00000 -0.00264 77 2S -0.09131 0.00000 -0.16574 0.00000 -0.22453 78 2PX 0.07313 0.00000 -0.00476 0.00000 0.14416 79 2PY -0.02065 0.00000 -0.33770 0.00001 -0.45843 80 2PZ 0.00000 0.09124 0.00000 0.61400 0.00001 81 3S 0.46330 0.00000 -0.23987 0.00000 0.03682 82 3PX -0.99174 0.00000 0.32439 0.00000 0.17448 83 3PY 2.02555 0.00000 -0.06740 0.00000 0.16655 84 3PZ -0.00001 -0.08941 0.00000 -0.68719 -0.00001 85 4XX 0.00143 0.00000 -0.06501 0.00000 -0.02509 86 4YY 0.02175 0.00000 -0.10017 0.00000 -0.03595 87 4ZZ -0.01052 0.00000 0.05627 0.00000 0.01587 88 4XY -0.01385 0.00000 -0.00795 0.00000 -0.04416 89 4XZ 0.00000 -0.01857 0.00000 -0.04185 0.00000 90 4YZ 0.00000 0.01927 0.00000 -0.01344 0.00000 91 7 H 1S -0.30957 0.00000 -0.01512 0.00000 0.06862 92 2S 0.18366 0.00000 0.01259 0.00000 -0.01961 93 8 Cl 1S 0.00073 0.00000 0.00181 0.00000 0.00064 94 2S 0.00051 0.00000 -0.00191 0.00000 -0.00107 95 2PX 0.04687 0.00000 -0.02203 0.00000 -0.00999 96 2PY -0.11291 0.00000 0.02895 0.00000 0.02887 97 2PZ 0.00000 -0.01126 0.00000 -0.04990 0.00000 98 3S 0.01938 0.00000 0.03916 0.00000 0.01499 99 3PX -0.18641 0.00000 0.09037 0.00000 0.03107 100 3PY 0.43874 0.00000 -0.13042 0.00000 -0.11742 101 3PZ 0.00000 0.04654 0.00000 0.21360 0.00000 102 4S -0.11516 0.00000 -0.09085 0.00000 -0.10798 103 4PX 0.07606 0.00000 -0.17639 0.00000 -0.07176 104 4PY -0.31795 0.00000 0.28459 0.00000 0.01898 105 4PZ 0.00000 -0.06618 0.00000 -0.44726 0.00000 106 5XX 0.09734 0.00000 0.06894 0.00000 -0.04656 107 5YY -0.08832 0.00000 -0.06504 0.00000 0.03426 108 5ZZ -0.00732 0.00000 0.00202 0.00000 0.00578 109 5XY -0.13949 0.00000 -0.12478 0.00000 0.04441 110 5XZ 0.00000 0.03750 0.00000 0.21311 0.00000 111 5YZ 0.00000 -0.04615 0.00000 0.08146 0.00000 112 9 H 1S 0.02781 0.00000 0.24108 0.00000 -0.35461 113 2S 0.11672 0.00000 -0.11142 0.00000 0.04775 114 10 H 1S -0.12627 0.00000 -0.17128 0.00000 -0.38701 115 2S -0.09765 0.00000 0.11741 0.00000 -0.11702 116 11 H 1S 0.02966 0.00000 -0.28769 0.00000 -0.12990 117 2S 0.16376 0.00000 -0.05857 0.00000 -0.05921 118 12 O 1S 0.00227 0.00000 0.00625 0.00000 -0.00661 119 2S 0.08014 0.00000 -0.01019 0.00000 0.02384 120 2PX 0.06065 0.00000 -0.05354 0.00000 0.02433 121 2PY -0.01614 0.00000 0.01877 0.00000 0.01472 122 2PZ 0.00000 -0.12268 0.00000 0.09740 0.00000 123 3S -0.25578 0.00000 -0.07592 0.00000 0.19198 124 3PX -0.07689 0.00000 0.10249 0.00000 -0.07029 125 3PY -0.21133 0.00000 -0.03150 0.00000 0.09219 126 3PZ 0.00000 0.02926 0.00000 -0.04000 0.00000 127 4XX 0.01593 0.00000 0.00868 0.00000 0.02649 128 4YY 0.04739 0.00000 -0.00414 0.00000 0.00029 129 4ZZ 0.02513 0.00000 -0.00218 0.00000 -0.01479 130 4XY -0.01138 0.00000 -0.00498 0.00000 -0.01968 131 4XZ 0.00000 -0.00039 0.00000 -0.00925 0.00000 132 4YZ 0.00000 -0.01416 0.00000 -0.00770 0.00000 133 13 H 1S 0.00225 0.00000 -0.01473 0.00000 -0.03985 134 2S -0.18595 0.00000 0.13418 0.00000 0.18022 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.61043 0.63439 0.64939 0.65889 0.73752 1 1 C 1S -0.03654 0.00152 0.00000 0.00000 0.03114 2 2S -0.24318 0.02673 0.00000 0.00000 -0.11610 3 2PX -0.59234 -0.14349 0.00000 0.00000 -0.06296 4 2PY 0.57180 -0.15129 0.00000 0.00000 0.20365 5 2PZ 0.00000 0.00000 -0.01125 -0.56229 0.00000 6 3S 1.13931 0.01549 0.00000 0.00000 1.24989 7 3PX 0.60953 1.68811 0.00000 0.00000 1.53667 8 3PY -0.28495 1.18644 0.00000 0.00000 -1.26200 9 3PZ 0.00000 0.00000 0.01036 0.95336 0.00001 10 4XX -0.03377 0.04169 0.00000 0.00000 0.05326 11 4YY -0.03504 -0.01977 0.00000 0.00000 0.09533 12 4ZZ 0.01483 -0.00150 0.00000 0.00000 -0.04387 13 4XY -0.05453 -0.00468 0.00000 0.00000 -0.04341 14 4XZ 0.00000 0.00000 -0.01512 -0.00845 0.00000 15 4YZ 0.00000 0.00000 -0.01641 0.00277 0.00000 16 2 C 1S 0.04996 0.04041 0.00000 0.00000 -0.00845 17 2S -0.06452 0.20888 0.00000 0.00000 -0.04503 18 2PX -0.26238 0.42444 0.00000 0.00000 0.41906 19 2PY -0.05921 -0.21937 0.00000 0.00000 -0.34634 20 2PZ 0.00000 0.00000 0.47524 0.25758 0.00000 21 3S -0.77381 0.49919 0.00000 0.00000 1.34582 22 3PX 0.51887 0.80457 0.00000 0.00000 -1.17823 23 3PY -0.66147 0.23676 0.00000 0.00000 1.98963 24 3PZ 0.00000 0.00000 -0.83456 -0.45103 -0.00001 25 4XX 0.03144 0.07561 0.00000 0.00000 -0.01590 26 4YY 0.01698 0.09030 0.00000 0.00000 0.02966 27 4ZZ -0.03132 -0.05300 0.00000 0.00000 0.00146 28 4XY 0.02914 -0.01656 0.00000 0.00000 -0.03559 29 4XZ 0.00000 0.00000 0.01576 -0.00969 0.00000 30 4YZ 0.00000 0.00000 0.00443 0.01666 0.00000 31 3 C 1S -0.02864 -0.01518 0.00000 0.00000 -0.02122 32 2S 0.20565 0.17672 0.00000 0.00000 -0.00562 33 2PX 0.20718 0.23828 0.00000 0.00000 0.27475 34 2PY 0.01645 -0.43777 0.00000 0.00000 0.01669 35 2PZ 0.00000 0.00000 -0.58219 0.29973 0.00000 36 3S 1.46024 -0.67989 0.00000 0.00000 -1.92423 37 3PX 0.74065 0.01774 0.00000 0.00000 -1.32708 38 3PY 0.07960 -0.59570 0.00000 0.00000 0.12446 39 3PZ 0.00000 0.00000 1.00775 -0.53305 0.00000 40 4XX -0.01331 -0.00073 0.00000 0.00000 -0.02717 41 4YY 0.06957 -0.00998 0.00000 0.00000 -0.07830 42 4ZZ -0.01426 0.01368 0.00000 0.00000 0.04436 43 4XY -0.01541 0.05929 0.00000 0.00000 0.05712 44 4XZ 0.00000 0.00000 -0.02784 0.01936 0.00000 45 4YZ 0.00000 0.00000 -0.01592 -0.00932 0.00000 46 4 C 1S 0.04905 -0.00472 0.00000 0.00000 0.00248 47 2S 0.06462 -0.00870 0.00000 0.00000 -0.17519 48 2PX -0.18381 -0.03032 0.00000 0.00000 -0.00101 49 2PY -0.18981 -0.07867 0.00000 0.00000 0.23337 50 2PZ 0.00000 0.00000 0.14078 -0.62076 0.00000 51 3S -1.43397 -0.26949 0.00000 0.00000 0.16943 52 3PX -0.76754 -0.97189 0.00000 0.00000 -0.08331 53 3PY 0.93206 -1.12431 0.00000 0.00000 -0.98040 54 3PZ -0.00001 0.00000 -0.23247 1.09282 0.00000 55 4XX 0.02813 0.00296 0.00000 0.00000 -0.03249 56 4YY 0.00455 -0.02477 0.00000 0.00000 0.01027 57 4ZZ -0.01571 0.00746 0.00000 0.00000 -0.00055 58 4XY 0.01783 -0.01575 0.00000 0.00000 -0.01346 59 4XZ 0.00000 0.00000 0.02130 -0.00369 0.00000 60 4YZ 0.00000 0.00000 0.01676 0.00747 0.00000 61 5 C 1S -0.08101 0.01969 0.00000 0.00000 -0.01823 62 2S 0.09056 -0.17155 0.00000 0.00000 0.19464 63 2PX -0.09837 -0.27937 0.00000 0.00000 0.16082 64 2PY -0.12814 0.18111 0.00000 0.00000 -0.04356 65 2PZ 0.00000 0.00000 0.48690 0.48651 0.00000 66 3S 1.27079 0.09840 0.00000 0.00000 -0.98466 67 3PX -0.23874 -1.36184 0.00001 0.00000 -1.07012 68 3PY -1.09530 0.29437 0.00000 0.00000 0.32236 69 3PZ 0.00000 -0.00001 -0.76454 -0.81350 0.00000 70 4XX -0.00785 0.01552 0.00000 0.00000 0.01090 71 4YY -0.07214 -0.00531 0.00000 0.00000 -0.02163 72 4ZZ 0.04305 -0.01350 0.00000 0.00000 0.01661 73 4XY -0.00642 -0.03384 0.00000 0.00000 0.01322 74 4XZ 0.00000 0.00000 -0.02158 0.01369 0.00000 75 4YZ 0.00000 0.00000 -0.01093 -0.01421 0.00000 76 6 C 1S 0.05177 -0.04160 0.00000 0.00000 0.01955 77 2S -0.25050 -0.18656 0.00000 0.00000 0.33134 78 2PX 0.20221 -0.14690 0.00000 0.00000 0.15844 79 2PY 0.06252 0.36909 0.00000 0.00000 -0.24700 80 2PZ 0.00000 0.00000 -0.54117 0.13519 0.00000 81 3S -0.76417 0.33316 0.00000 0.00000 0.35332 82 3PX 0.54770 -0.54743 0.00000 0.00000 -1.11483 83 3PY 0.27034 1.10664 0.00000 0.00000 1.08422 84 3PZ 0.00000 0.00000 0.85250 -0.22539 -0.00001 85 4XX -0.01976 -0.07954 0.00000 0.00000 0.05894 86 4YY 0.02585 -0.05526 0.00000 0.00000 0.04125 87 4ZZ -0.02123 0.04254 0.00000 0.00000 -0.02102 88 4XY 0.02328 0.00529 0.00000 0.00000 -0.00747 89 4XZ 0.00000 0.00000 0.00844 -0.01768 0.00000 90 4YZ 0.00000 0.00000 0.01549 0.01384 0.00000 91 7 H 1S 0.03692 0.30876 0.00000 0.00000 -0.01533 92 2S -0.29167 0.00589 0.00000 0.00000 0.73435 93 8 Cl 1S -0.00272 0.00118 0.00000 0.00000 0.01170 94 2S -0.00842 0.00142 0.00000 0.00000 0.00519 95 2PX -0.02523 0.02192 0.00000 0.00000 -0.01995 96 2PY -0.02916 -0.06323 0.00000 0.00000 0.00749 97 2PZ 0.00000 0.00000 0.02343 -0.01313 0.00000 98 3S -0.08444 0.03062 0.00000 0.00000 0.29748 99 3PX 0.09126 -0.08320 0.00000 0.00000 0.08266 100 3PY 0.11418 0.26206 0.00000 0.00000 -0.03553 101 3PZ 0.00000 0.00000 -0.08355 0.04752 0.00000 102 4S 0.34749 -0.05853 0.00000 0.00000 -0.87444 103 4PX 0.08709 0.09136 0.00000 0.00000 -0.46944 104 4PY -0.06753 -0.33435 0.00000 0.00000 -0.11225 105 4PZ 0.00000 0.00000 -0.11401 0.05444 0.00000 106 5XX -0.07497 0.02346 0.00000 0.00000 0.10438 107 5YY -0.02078 0.01195 0.00000 0.00000 0.12151 108 5ZZ 0.06131 -0.02073 0.00000 0.00000 -0.15908 109 5XY -0.03511 0.01028 0.00000 0.00000 -0.03449 110 5XZ 0.00000 0.00000 0.21517 -0.15527 0.00000 111 5YZ 0.00000 0.00000 0.11175 0.05681 0.00000 112 9 H 1S 0.05519 0.01577 0.00000 0.00000 -0.02014 113 2S -0.46776 0.04311 0.00000 0.00000 0.20161 114 10 H 1S -0.30653 0.02483 0.00000 0.00000 -0.05836 115 2S 0.69699 -0.01424 0.00000 0.00000 0.20762 116 11 H 1S -0.02234 -0.28673 0.00000 0.00000 0.12471 117 2S -0.37422 0.17540 0.00000 0.00000 0.31923 118 12 O 1S -0.01059 0.01635 0.00000 0.00000 0.00872 119 2S 0.02270 -0.07107 0.00000 0.00000 0.05699 120 2PX -0.08881 -0.14163 0.00000 0.00000 -0.45758 121 2PY 0.06807 -0.01333 0.00000 0.00000 -0.01086 122 2PZ 0.00000 0.00000 -0.00352 -0.15088 0.00000 123 3S -0.31868 -0.22136 0.00000 0.00000 -1.20539 124 3PX 0.02363 0.01895 0.00000 0.00000 0.73892 125 3PY -0.06382 -0.24154 0.00000 0.00000 -0.53440 126 3PZ 0.00000 0.00000 -0.00178 -0.02646 0.00000 127 4XX -0.03938 -0.05427 0.00000 0.00000 -0.03558 128 4YY -0.05088 0.03312 0.00000 0.00000 -0.10442 129 4ZZ 0.04551 -0.02113 0.00000 0.00000 0.09319 130 4XY 0.09916 0.01566 0.00000 0.00000 -0.00352 131 4XZ 0.00000 0.00000 0.01723 0.01890 0.00000 132 4YZ 0.00000 0.00000 0.02188 -0.01311 0.00000 133 13 H 1S 0.03142 0.19289 0.00000 0.00000 -0.52291 134 2S -0.27480 -0.09685 0.00000 0.00000 0.31737 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.74005 0.76345 0.81957 0.83097 0.84092 1 1 C 1S 0.00000 -0.02135 -0.00044 0.00439 0.00178 2 2S 0.00000 0.03652 0.23778 0.19347 0.13351 3 2PX 0.00000 -0.05185 -0.12085 0.01485 -0.04567 4 2PY 0.00000 0.10964 0.00942 -0.06427 0.04080 5 2PZ -0.56038 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.10331 -2.33537 -0.68398 -1.18225 7 3PX -0.00001 -1.41524 1.33507 -0.08003 1.08526 8 3PY 0.00001 -0.39626 -0.66691 0.90483 -1.02674 9 3PZ 1.42978 0.00000 0.00001 0.00000 0.00000 10 4XX 0.00000 -0.02682 -0.01278 -0.05653 -0.01993 11 4YY 0.00000 -0.02298 -0.01261 0.06033 -0.02482 12 4ZZ 0.00000 0.01145 0.02186 0.01212 0.02222 13 4XY 0.00000 0.06481 0.01734 -0.02429 0.06725 14 4XZ -0.02606 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.01801 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00408 -0.00490 -0.02895 -0.02529 17 2S 0.00000 -0.39964 0.01846 0.14746 0.33720 18 2PX 0.00000 0.10176 -0.07402 -0.19094 -0.03346 19 2PY 0.00000 -0.14971 -0.33112 -0.50336 -0.65789 20 2PZ 0.41161 0.00000 0.00000 0.00000 0.00000 21 3S -0.00001 -0.18234 1.79409 -0.26731 0.30150 22 3PX 0.00001 -0.91010 0.71060 1.13895 0.02949 23 3PY -0.00001 0.10654 2.10777 1.30176 2.42915 24 3PZ -1.11410 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.02662 0.05166 0.06345 0.09067 26 4YY 0.00000 -0.05308 -0.00671 -0.08520 -0.06626 27 4ZZ 0.00000 0.00909 0.00477 0.05823 0.03936 28 4XY 0.00000 -0.03432 -0.00875 -0.02346 -0.02801 29 4XZ 0.00873 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00725 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.02458 -0.02301 -0.00495 0.00421 32 2S 0.00000 -0.28899 -0.21723 -0.25348 0.28402 33 2PX 0.00000 0.45587 0.25201 0.08100 -0.04651 34 2PY 0.00000 0.20400 0.05206 0.02968 -0.00241 35 2PZ -0.20895 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.08942 -1.53342 1.11194 -1.46890 37 3PX 0.00000 -1.10397 -2.40851 -0.52527 -0.32152 38 3PY 0.00000 -0.52207 -0.69991 -0.34839 0.17762 39 3PZ 0.75292 0.00000 -0.00001 0.00000 0.00000 40 4XX 0.00000 -0.02210 -0.13472 -0.10193 -0.00521 41 4YY 0.00000 -0.09370 -0.06364 0.02235 0.03907 42 4ZZ 0.00000 0.03503 0.06129 0.01709 0.00014 43 4XY 0.00000 0.01547 -0.06149 0.00677 0.04937 44 4XZ -0.01654 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00032 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00096 -0.02362 0.00694 0.03014 47 2S 0.00000 -0.34484 -0.10848 -0.04371 -0.08379 48 2PX 0.00000 0.14952 -0.53814 0.05646 0.29771 49 2PY 0.00000 0.31596 0.40575 -0.24541 -0.27074 50 2PZ 0.37863 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.42456 2.67038 -0.20039 0.32819 52 3PX 0.00000 -0.64851 3.15544 -0.41865 -0.73926 53 3PY 0.00000 -0.78155 -2.02197 1.02594 0.43896 54 3PZ -0.97009 0.00000 0.00001 0.00000 0.00000 55 4XX 0.00000 -0.07862 0.05361 -0.02863 0.02746 56 4YY 0.00000 0.00732 -0.01091 0.00042 0.03975 57 4ZZ 0.00000 0.01313 0.01320 0.00987 -0.06083 58 4XY 0.00000 0.03357 0.05925 0.01954 -0.12201 59 4XZ 0.00005 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00150 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.01700 0.02733 -0.01356 0.00773 62 2S 0.00000 -0.10661 0.06671 0.05275 -0.21873 63 2PX 0.00000 0.00291 -0.26244 -0.06080 0.07839 64 2PY 0.00000 0.09367 -0.59653 0.43220 -0.25769 65 2PZ -0.41299 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 1.58617 -2.78992 1.30063 -0.42360 67 3PX 0.00000 -0.04270 1.37947 0.42529 -0.66268 68 3PY 0.00000 -0.72471 3.17519 -2.26327 1.13667 69 3PZ 1.11105 0.00000 0.00000 0.00001 0.00000 70 4XX 0.00000 0.05159 -0.07846 0.03154 -0.04257 71 4YY 0.00000 -0.05526 0.03426 0.02177 0.01366 72 4ZZ 0.00000 0.00692 -0.00164 0.00090 -0.01286 73 4XY 0.00000 -0.04944 -0.01451 -0.05031 0.07572 74 4XZ -0.00462 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00036 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00760 0.00190 0.02643 -0.01479 77 2S 0.00000 -0.05012 0.06652 -0.09764 -0.09303 78 2PX 0.00000 -0.26289 0.16791 -0.57273 0.36387 79 2PY 0.00000 0.02531 0.07578 0.01468 -0.03372 80 2PZ 0.46175 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.04972 1.57922 -1.43377 1.54270 82 3PX 0.00001 1.43118 -1.88141 2.64278 -1.87317 83 3PY -0.00001 -0.63991 -0.52709 0.06905 0.12277 84 3PZ -1.26957 0.00001 0.00000 0.00001 -0.00001 85 4XX 0.00000 -0.03393 0.09188 0.00405 -0.01782 86 4YY 0.00000 0.01882 0.00286 -0.03518 0.02322 87 4ZZ 0.00000 -0.00359 -0.02990 -0.01532 0.00662 88 4XY 0.00000 0.01100 0.00357 0.06179 -0.01796 89 4XZ -0.00822 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00890 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.25688 -0.07577 -0.38890 -0.40030 92 2S 0.00000 0.11717 1.13698 1.41691 1.86389 93 8 Cl 1S 0.00000 0.02052 0.00472 0.00122 -0.00212 94 2S 0.00000 0.00816 -0.00817 -0.00200 -0.00201 95 2PX 0.00000 -0.03201 0.00425 0.00429 -0.01098 96 2PY 0.00000 -0.01331 -0.00118 0.01009 0.04800 97 2PZ 0.05364 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.52622 0.11006 0.03381 -0.06009 99 3PX 0.00000 0.11997 -0.08229 -0.05210 0.05297 100 3PY 0.00000 0.05257 -0.01771 -0.05115 -0.19765 101 3PZ -0.21443 0.00000 0.00000 0.00000 0.00000 102 4S 0.00000 -1.50037 -1.04814 -0.44025 0.18543 103 4PX 0.00000 -0.83124 -0.54006 -0.23963 0.05343 104 4PY 0.00000 -0.27441 -0.18443 -0.03569 0.26395 105 4PZ 0.13707 0.00000 0.00000 0.00000 0.00000 106 5XX 0.00000 0.13172 -0.16443 -0.12029 -0.07301 107 5YY 0.00000 0.23610 -0.24327 -0.25309 0.20296 108 5ZZ 0.00000 -0.27232 0.36173 0.34331 -0.13184 109 5XY 0.00000 -0.02588 0.01850 0.07913 0.06722 110 5XZ 0.20812 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.09183 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 -0.21307 -0.27602 0.02007 0.43330 113 2S 0.00000 0.13906 2.00288 -0.47508 -1.16702 114 10 H 1S 0.00000 -0.21191 0.29219 -0.21114 0.15075 115 2S 0.00000 0.47715 -1.77128 1.19739 -0.73405 116 11 H 1S 0.00000 -0.01876 0.05918 0.21070 -0.13360 117 2S 0.00000 -0.60626 0.67162 -1.57479 0.93730 118 12 O 1S 0.00000 -0.00372 0.00590 -0.00584 0.01075 119 2S 0.00000 -0.01179 0.00595 0.09778 0.14735 120 2PX 0.00000 0.30040 0.05190 -0.13861 0.13464 121 2PY 0.00000 0.08983 0.02686 -0.20001 0.08185 122 2PZ -0.15260 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 0.45111 -0.28405 0.15323 -0.69338 124 3PX 0.00000 -0.37271 -0.05950 -0.04477 -0.06400 125 3PY 0.00000 0.38471 -0.03089 0.14865 -0.02777 126 3PZ -0.07883 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00422 -0.00233 0.03624 0.02974 128 4YY 0.00000 0.07906 0.02505 0.02366 0.09080 129 4ZZ 0.00000 -0.04327 -0.00025 0.01413 0.04435 130 4XY 0.00000 0.03650 0.00819 -0.03424 0.00661 131 4XZ 0.01607 0.00000 0.00000 0.00000 0.00000 132 4YZ -0.02324 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.43977 0.14385 -0.20519 0.22901 134 2S 0.00000 -0.26503 -0.16254 0.31437 -0.19694 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.85561 0.87350 0.89091 0.90222 0.91354 1 1 C 1S 0.00914 0.00000 0.00230 -0.01549 0.00000 2 2S 0.32735 0.00000 -0.54392 -0.25444 0.00000 3 2PX -0.14917 0.00000 -0.02289 -0.07277 0.00000 4 2PY -0.07961 0.00000 -0.08359 0.02821 0.00000 5 2PZ 0.00000 0.03173 0.00000 0.00000 -0.12793 6 3S -1.06128 0.00000 2.85557 1.93519 -0.00001 7 3PX 0.84294 0.00000 1.41096 -0.76075 0.00000 8 3PY 0.31158 0.00000 -0.26689 0.65672 0.00001 9 3PZ 0.00000 -0.06607 0.00000 0.00000 0.61094 10 4XX 0.02209 0.00000 0.02315 0.00327 0.00000 11 4YY 0.01401 0.00000 0.01959 0.00333 0.00000 12 4ZZ 0.00244 0.00000 -0.03291 -0.01290 0.00000 13 4XY 0.01482 0.00000 0.00662 -0.00821 0.00000 14 4XZ 0.00000 -0.00187 0.00000 0.00000 -0.00712 15 4YZ 0.00000 -0.00433 0.00000 0.00000 0.03923 16 2 C 1S 0.00401 0.00000 -0.00749 -0.00068 0.00000 17 2S -0.32497 0.00000 -0.10309 -0.30482 0.00000 18 2PX -0.01670 0.00000 0.25804 0.18220 0.00000 19 2PY 0.19717 0.00000 -0.01062 0.29274 0.00000 20 2PZ 0.00000 -0.08870 0.00000 0.00000 0.09085 21 3S 0.70860 0.00000 1.34959 -0.28134 0.00000 22 3PX 0.63235 0.00000 -1.16400 -0.83790 0.00001 23 3PY -0.58647 0.00000 0.95724 -1.32313 0.00000 24 3PZ 0.00000 0.14396 0.00000 0.00000 -0.67052 25 4XX -0.01199 0.00000 -0.00682 -0.04069 0.00000 26 4YY -0.03137 0.00000 -0.01716 -0.04901 0.00000 27 4ZZ -0.00232 0.00000 0.00431 0.00696 0.00000 28 4XY 0.05696 0.00000 -0.02947 -0.00234 0.00000 29 4XZ 0.00000 0.00448 0.00000 0.00000 -0.01068 30 4YZ 0.00000 -0.00799 0.00000 0.00000 0.08936 31 3 C 1S -0.01403 0.00000 0.01087 -0.02027 0.00000 32 2S -0.78640 0.00000 0.05945 -0.36648 0.00000 33 2PX 0.15697 0.00000 0.00164 0.11170 0.00000 34 2PY 0.10917 0.00000 -0.20679 -0.07088 0.00000 35 2PZ 0.00000 -0.00760 0.00000 0.00000 -0.42029 36 3S 2.22415 0.00000 -0.82399 1.86236 0.00000 37 3PX 0.08393 0.00000 -0.58868 0.68549 0.00000 38 3PY -0.34031 0.00000 1.34977 0.85535 -0.00001 39 3PZ 0.00000 0.02085 0.00000 0.00000 1.11838 40 4XX -0.04306 0.00000 0.00274 -0.01091 0.00000 41 4YY -0.06991 0.00000 0.00192 -0.02254 0.00000 42 4ZZ 0.00672 0.00000 -0.00120 -0.00182 0.00000 43 4XY 0.02166 0.00000 0.04020 0.01970 0.00000 44 4XZ 0.00000 -0.00721 0.00000 0.00000 0.18840 45 4YZ 0.00000 0.04148 0.00000 0.00000 0.06596 46 4 C 1S 0.01885 0.00000 -0.00249 0.00616 0.00000 47 2S -0.35430 0.00000 0.39598 -0.35298 0.00000 48 2PX 0.29596 0.00000 -0.16315 0.25757 0.00000 49 2PY -0.26273 0.00000 -0.05742 -0.37122 0.00000 50 2PZ 0.00000 0.08850 0.00000 0.00000 0.10102 51 3S 0.34962 0.00000 -1.68731 -0.06096 0.00000 52 3PX -0.99654 0.00000 0.60472 -0.57588 0.00000 53 3PY 0.81614 0.00000 0.34745 1.37941 -0.00001 54 3PZ 0.00000 -0.16536 0.00000 -0.00001 -0.58637 55 4XX 0.00584 0.00000 0.02700 0.01399 0.00000 56 4YY -0.04754 0.00000 0.02002 -0.05599 0.00000 57 4ZZ -0.01448 0.00000 0.00797 -0.02666 0.00000 58 4XY -0.03607 0.00000 -0.02847 -0.06580 0.00000 59 4XZ 0.00000 0.00316 0.00000 0.00000 0.03012 60 4YZ 0.00000 -0.01342 0.00000 0.00000 -0.07447 61 5 C 1S -0.00412 0.00000 0.00101 0.01167 0.00000 62 2S 0.26981 0.00000 0.49766 -0.36172 0.00000 63 2PX -0.05636 0.00000 0.21951 -0.19581 0.00000 64 2PY 0.13270 0.00000 0.29924 -0.55151 0.00000 65 2PZ 0.00000 -0.03268 0.00000 0.00000 -0.00004 66 3S -0.54140 0.00000 -2.29748 1.45037 0.00000 67 3PX -0.15874 0.00000 -1.23266 0.41773 -0.00001 68 3PY -0.31220 0.00000 -0.64600 0.49554 0.00000 69 3PZ 0.00000 0.08889 0.00000 0.00000 0.25318 70 4XX 0.04860 0.00000 -0.00127 -0.07907 0.00000 71 4YY -0.02182 0.00000 0.05808 0.11004 0.00000 72 4ZZ 0.01381 0.00000 0.01583 -0.06617 0.00000 73 4XY 0.01533 0.00000 0.02517 0.03486 0.00000 74 4XZ 0.00000 0.00449 0.00000 0.00000 0.00841 75 4YZ 0.00000 -0.00090 0.00000 0.00000 -0.03159 76 6 C 1S -0.02430 0.00000 0.00612 0.00824 0.00000 77 2S 0.53690 0.00000 0.07458 -0.27428 0.00000 78 2PX 0.46032 0.00000 -0.10007 -0.50070 0.00000 79 2PY 0.11098 0.00000 -0.45818 -0.15558 0.00000 80 2PZ 0.00000 -0.00379 0.00000 0.00000 0.07419 81 3S -1.05754 0.00000 0.10733 -0.14560 0.00000 82 3PX -1.44906 0.00000 -0.45737 1.49712 0.00000 83 3PY -0.10865 0.00000 2.17874 0.56376 0.00000 84 3PZ 0.00000 -0.00133 -0.00001 0.00000 -0.38184 85 4XX -0.04327 0.00000 0.05312 0.04932 0.00000 86 4YY 0.07792 0.00000 -0.03630 -0.07398 0.00000 87 4ZZ 0.04429 0.00000 -0.01613 -0.03412 0.00000 88 4XY -0.03905 0.00000 -0.00013 0.02418 0.00000 89 4XZ 0.00000 -0.00326 0.00000 0.00000 -0.04344 90 4YZ 0.00000 0.00530 0.00000 0.00000 -0.01914 91 7 H 1S 0.06817 0.00000 0.07177 0.09046 0.00000 92 2S -0.44956 0.00000 0.34851 -0.87498 0.00000 93 8 Cl 1S 0.00613 0.00000 -0.00106 0.00499 0.00000 94 2S 0.00800 0.00000 0.00119 0.00311 0.00000 95 2PX -0.00512 0.00000 -0.00699 -0.02899 0.00000 96 2PY -0.00360 0.00000 0.04411 0.01404 0.00000 97 2PZ 0.00000 -0.00077 0.00000 0.00000 -0.01710 98 3S 0.17930 0.00000 -0.02566 0.13098 0.00000 99 3PX 0.00077 0.00000 0.03738 0.13326 0.00000 100 3PY 0.01161 0.00000 -0.19464 -0.06090 0.00000 101 3PZ 0.00000 0.00292 0.00000 0.00000 0.06927 102 4S -0.65957 0.00000 0.06718 -0.07680 0.00000 103 4PX -0.39693 0.00000 0.02350 -0.14716 0.00000 104 4PY -0.12808 0.00000 0.17225 0.05656 0.00000 105 4PZ 0.00000 -0.00655 0.00000 0.00000 -0.27825 106 5XX 0.03880 0.00000 -0.04939 0.02389 0.00000 107 5YY -0.37488 0.00000 -0.16667 -0.02328 0.00000 108 5ZZ 0.34710 -0.00001 0.22040 0.02759 0.00000 109 5XY 0.18111 0.00000 0.22370 0.13523 0.00000 110 5XZ 0.00000 -0.33041 0.00000 0.00000 -0.73853 111 5YZ 0.00000 0.93205 0.00000 0.00000 -0.28922 112 9 H 1S 0.21888 0.00000 0.06330 0.24170 0.00000 113 2S -1.05321 0.00000 0.27535 -1.13692 0.00000 114 10 H 1S -0.09847 0.00000 -0.03937 0.42933 0.00000 115 2S 0.43145 0.00000 0.84985 -1.22292 0.00000 116 11 H 1S -0.38293 0.00000 0.26978 0.24806 0.00000 117 2S 1.45129 0.00000 -0.35985 -1.27948 0.00000 118 12 O 1S -0.00142 0.00000 0.02743 -0.00727 0.00000 119 2S -0.01340 0.00000 -0.24014 -0.10986 0.00000 120 2PX 0.00786 0.00000 0.11681 -0.10434 0.00000 121 2PY 0.03336 0.00000 0.42062 -0.00233 0.00000 122 2PZ 0.00000 0.06821 0.00000 0.00000 0.31047 123 3S 0.02698 0.00000 -0.51488 0.37240 0.00000 124 3PX -0.05214 0.00000 0.23201 0.05618 0.00000 125 3PY -0.04804 0.00000 -0.75472 -0.01451 0.00000 126 3PZ 0.00000 -0.06692 0.00000 0.00000 -0.46161 127 4XX 0.02677 0.00000 -0.11187 -0.05535 0.00000 128 4YY -0.02365 0.00000 -0.01040 -0.04417 0.00000 129 4ZZ -0.02258 0.00000 -0.02937 -0.01797 0.00000 130 4XY 0.00554 0.00000 0.07289 0.01100 0.00000 131 4XZ 0.00000 -0.00420 0.00000 0.00000 0.00478 132 4YZ 0.00000 -0.00078 0.00000 0.00000 0.01700 133 13 H 1S 0.02636 0.00000 0.50725 -0.05147 0.00000 134 2S -0.03976 0.00000 -0.86045 0.04080 0.00000 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.93215 0.94016 0.95098 0.97635 1.02160 1 1 C 1S 0.02150 -0.00420 0.00000 -0.00544 -0.02510 2 2S 0.49123 0.00318 0.00000 -0.17794 -0.67864 3 2PX 0.20082 0.01710 0.00000 -0.32497 0.15589 4 2PY 0.21367 -0.05120 0.00000 -0.38383 0.17652 5 2PZ 0.00000 0.00000 0.24930 0.00000 0.00000 6 3S -1.66962 0.06239 0.00000 0.70457 2.09141 7 3PX -1.07648 -1.13049 0.00000 2.76585 -1.63731 8 3PY -2.54327 0.28292 -0.00001 2.89650 -1.88130 9 3PZ 0.00001 -0.00001 -0.77117 0.00000 0.00000 10 4XX 0.07263 -0.01364 0.00000 -0.04831 -0.01732 11 4YY 0.07148 -0.03171 0.00000 0.03623 -0.10420 12 4ZZ -0.03960 0.01992 0.00000 0.00246 0.01493 13 4XY -0.06301 0.02564 0.00000 -0.00303 0.07045 14 4XZ 0.00000 0.00000 0.01820 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00217 0.00000 0.00000 16 2 C 1S -0.00412 -0.00269 0.00000 -0.00631 0.01650 17 2S 0.10912 -0.75948 0.00000 -0.06902 0.61569 18 2PX -0.03810 0.26453 0.00000 -0.29954 0.27830 19 2PY -0.00552 -0.00062 0.00000 -0.07631 -0.05564 20 2PZ 0.00000 0.00000 0.02141 0.00000 0.00000 21 3S -0.63373 1.83128 -0.00001 0.87729 -1.48566 22 3PX -0.98945 -1.58267 0.00000 2.79611 -2.91253 23 3PY 0.61392 -0.55515 0.00000 -0.11806 0.83399 24 3PZ -0.00001 -0.00001 0.07505 0.00001 -0.00001 25 4XX -0.01293 -0.01606 0.00000 0.02042 -0.00698 26 4YY 0.00944 -0.11176 0.00000 -0.05491 0.11835 27 4ZZ -0.00021 0.01356 0.00000 0.02640 -0.01739 28 4XY -0.00685 -0.03645 0.00000 0.03946 -0.04100 29 4XZ 0.00000 0.00000 -0.03889 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01499 0.00000 0.00000 31 3 C 1S -0.00233 -0.01638 0.00000 -0.04186 0.01545 32 2S -0.03151 -0.20884 0.00000 -0.52314 0.10877 33 2PX -0.19686 0.13194 0.00000 -0.26977 0.13878 34 2PY -0.09283 -0.40731 0.00000 -0.02775 -0.11027 35 2PZ 0.00000 0.00000 -0.21004 0.00000 0.00000 36 3S 0.28123 1.54492 -0.00001 2.55564 -0.55857 37 3PX 0.05614 -0.66872 0.00000 0.83347 -0.93611 38 3PY 1.17825 2.54010 -0.00001 -0.83370 2.06135 39 3PZ 0.00000 0.00000 0.41368 0.00000 -0.00001 40 4XX -0.02580 -0.09017 0.00000 -0.14436 0.03535 41 4YY 0.01852 0.04827 0.00000 -0.00480 0.00559 42 4ZZ 0.00537 0.00908 0.00000 0.05063 -0.01991 43 4XY -0.01466 0.01854 0.00000 -0.05978 0.02208 44 4XZ 0.00000 0.00000 0.05695 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00317 0.00000 0.00000 46 4 C 1S -0.00692 0.00795 0.00000 -0.00404 -0.01893 47 2S -0.50497 0.52138 0.00000 -0.34772 -0.67364 48 2PX -0.17285 -0.41757 0.00000 0.03450 -0.07742 49 2PY -0.22299 -0.29164 0.00000 -0.13018 -0.25226 50 2PZ 0.00000 0.00000 0.00436 0.00000 0.00000 51 3S 1.83433 -1.41834 0.00001 0.64784 2.56131 52 3PX 1.41493 2.16505 -0.00001 -0.38237 1.84056 53 3PY 1.73243 2.11355 0.00000 0.46510 2.38760 54 3PZ 0.00000 0.00000 -0.13369 0.00000 0.00000 55 4XX -0.00796 0.08766 0.00000 0.00706 -0.00251 56 4YY -0.06626 -0.00604 0.00000 -0.07546 -0.07181 57 4ZZ -0.00005 -0.00281 0.00000 0.00692 -0.01181 58 4XY 0.03652 -0.00781 0.00000 0.03959 0.04949 59 4XZ 0.00000 0.00000 -0.00563 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.01430 0.00000 0.00000 61 5 C 1S -0.00745 0.00493 0.00000 0.02555 0.01611 62 2S -0.29364 0.43802 0.00000 0.83368 0.39575 63 2PX -0.48955 -0.21344 0.00000 0.00815 -0.32676 64 2PY 0.20775 0.04523 0.00000 -0.03035 0.15972 65 2PZ 0.00000 0.00000 -0.03657 0.00000 0.00000 66 3S 0.61710 -1.25568 0.00001 -2.62839 -1.75822 67 3PX 3.31183 1.91679 0.00000 -0.80161 3.30766 68 3PY -0.83859 -0.39225 0.00000 0.02054 -0.86066 69 3PZ 0.00001 0.00001 0.05843 0.00000 0.00001 70 4XX -0.04855 0.01096 0.00000 0.02739 -0.02512 71 4YY -0.00930 0.05342 0.00000 0.12820 0.07558 72 4ZZ 0.00732 -0.00218 0.00000 -0.02744 0.00115 73 4XY -0.05916 -0.02122 0.00000 0.02528 -0.03705 74 4XZ 0.00000 0.00000 0.02453 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.01183 0.00000 0.00000 76 6 C 1S 0.00588 -0.00059 0.00000 0.01267 0.00465 77 2S 0.59517 0.10856 0.00000 0.31630 0.26733 78 2PX -0.04034 0.10053 0.00000 -0.02334 0.01710 79 2PY 0.24168 0.18637 0.00000 -0.30250 0.15606 80 2PZ 0.00000 0.00000 0.03240 0.00000 0.00000 81 3S -0.99115 -1.08132 0.00000 -1.92155 -1.23492 82 3PX 0.40346 0.46624 0.00000 -0.37018 0.20535 83 3PY -2.93029 -1.10114 0.00000 2.90222 -2.01451 84 3PZ 0.00001 0.00000 0.15659 -0.00001 0.00001 85 4XX 0.05533 -0.01308 0.00000 0.08757 0.03351 86 4YY 0.07563 0.00708 0.00000 -0.03827 -0.01216 87 4ZZ -0.02630 0.01675 0.00000 -0.01481 0.01214 88 4XY 0.11757 -0.01352 0.00000 -0.04228 0.01684 89 4XZ 0.00000 0.00000 0.03499 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.02043 0.00000 0.00000 91 7 H 1S -0.00438 -0.16054 0.00000 0.11679 0.19040 92 2S 0.38976 -0.68468 0.00000 0.28108 0.18092 93 8 Cl 1S -0.00058 0.00141 0.00000 0.00462 -0.00332 94 2S -0.00696 -0.00203 0.00000 -0.00806 0.00145 95 2PX -0.02038 -0.02702 0.00000 -0.01794 0.00380 96 2PY 0.02020 0.05940 0.00000 -0.03732 0.03101 97 2PZ 0.00000 0.00000 -0.01726 0.00000 0.00000 98 3S -0.03338 0.03507 0.00000 0.10277 -0.08084 99 3PX 0.09419 0.11071 0.00000 0.06096 -0.01693 100 3PY -0.09208 -0.28077 0.00000 0.16835 -0.14589 101 3PZ 0.00000 0.00000 0.07358 0.00000 0.00000 102 4S 0.27637 -0.15104 0.00000 -0.15629 0.07627 103 4PX 0.06277 -0.21576 0.00000 -0.17702 0.07254 104 4PY 0.14334 0.20787 0.00000 -0.24677 0.07799 105 4PZ 0.00000 0.00000 -0.17964 0.00000 0.00000 106 5XX -0.06707 -0.30445 0.00000 -0.13988 0.18142 107 5YY 0.18004 0.42643 0.00000 0.27419 -0.15598 108 5ZZ -0.12139 -0.13657 0.00000 -0.15439 -0.03270 109 5XY -0.10141 0.19866 0.00000 -0.47598 -0.07997 110 5XZ 0.00000 0.00000 -0.30394 0.00000 0.00000 111 5YZ 0.00000 0.00000 -0.04725 0.00000 0.00000 112 9 H 1S 0.04597 -0.02538 0.00000 -0.06872 -0.15285 113 2S -0.34346 0.38044 0.00000 -0.39180 -0.52924 114 10 H 1S -0.06017 -0.03656 0.00000 0.12802 0.11562 115 2S 0.02416 0.15779 0.00000 0.30252 0.28262 116 11 H 1S 0.16941 -0.18815 0.00000 -0.03882 0.15351 117 2S 0.26882 0.23994 0.00000 -0.12434 0.35865 118 12 O 1S 0.00930 -0.00984 0.00000 0.00644 0.00563 119 2S -0.55391 0.25521 0.00000 0.02408 0.30503 120 2PX -0.19145 -0.03294 0.00000 0.02842 0.36845 121 2PY 0.15186 -0.13964 0.00000 0.03321 -0.11320 122 2PZ 0.00000 0.00000 -0.85319 0.00000 0.00000 123 3S 0.86404 -0.03044 0.00000 -0.26105 -0.95959 124 3PX 0.59408 -0.15304 0.00000 -0.21576 -0.32468 125 3PY -0.07036 0.36286 0.00000 -0.38805 0.21960 126 3PZ 0.00000 0.00000 1.16008 0.00000 0.00000 127 4XX -0.14112 0.07973 0.00000 0.01405 0.02325 128 4YY -0.12388 0.07314 0.00000 0.00296 0.06142 129 4ZZ -0.21341 0.04957 0.00000 0.02261 0.20858 130 4XY 0.05271 -0.03869 0.00000 0.01678 -0.01322 131 4XZ 0.00000 0.00000 0.01980 0.00000 0.00000 132 4YZ 0.00000 0.00000 -0.03570 0.00000 0.00000 133 13 H 1S 0.38015 -0.16479 0.00000 0.07719 -0.24898 134 2S -0.77095 0.52742 0.00000 -0.11601 0.45910 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.05785 1.09317 1.12634 1.16488 1.19357 1 1 C 1S -0.01456 -0.00244 0.01014 0.02327 0.00954 2 2S -0.43570 0.11835 0.33178 0.28612 -0.17571 3 2PX 0.28862 -0.14405 0.08646 0.29280 -0.05709 4 2PY -0.21505 -0.12429 0.20218 0.31202 -0.24191 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.25321 -0.86228 -0.46018 -2.09804 -1.63330 7 3PX -1.56914 0.86331 -0.49717 -2.64836 3.25488 8 3PY 0.19956 1.04622 -0.62776 -4.32851 1.53486 9 3PZ -0.00001 0.00000 0.00000 0.00000 0.00001 10 4XX -0.04350 -0.05425 0.10689 0.02809 0.00912 11 4YY -0.03945 0.05286 -0.03002 -0.00773 -0.06288 12 4ZZ 0.05553 -0.01329 -0.01513 -0.00210 0.03647 13 4XY -0.07284 0.00042 -0.02910 -0.02727 -0.05370 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 -0.00619 -0.00670 0.02287 0.01384 -0.00557 17 2S -0.40333 0.02772 0.67232 0.30516 0.24082 18 2PX -0.08910 -0.33433 -0.01838 0.06579 0.00806 19 2PY -0.21972 -0.13835 0.21380 -0.22616 0.19142 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.27285 0.48232 -1.86803 -2.41868 1.81541 22 3PX -0.21949 1.66775 0.18277 -2.14164 2.93934 23 3PY 0.35842 0.27656 -1.24846 1.95293 0.55169 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 25 4XX -0.08159 -0.01384 0.06070 -0.06248 0.05072 26 4YY -0.01318 0.04327 0.02024 0.10095 0.01184 27 4ZZ 0.03431 -0.02368 -0.02256 0.00726 -0.01057 28 4XY -0.08059 0.02776 -0.00853 0.04187 0.01865 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 0.01302 0.04254 -0.02511 -0.03508 -0.02285 32 2S 0.41119 -0.52922 -0.49526 -0.94271 -0.65434 33 2PX 0.35140 0.21272 0.35459 -0.13117 0.40102 34 2PY -0.13751 0.05594 0.18180 -0.20958 0.22008 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.24019 0.82481 3.21269 1.64569 1.92624 37 3PX -0.72351 0.26975 -0.58784 -0.31561 -2.10499 38 3PY 0.72319 -0.13175 0.06553 1.85405 -2.04377 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 4XX 0.01415 0.10675 -0.06104 -0.11736 -0.15795 41 4YY 0.07647 -0.00712 0.01900 -0.04233 0.00682 42 4ZZ -0.03260 -0.08740 -0.02036 0.04928 0.02285 43 4XY 0.03528 0.05658 -0.08351 0.02289 -0.05955 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 0.00232 0.00235 -0.00118 0.02822 0.00436 47 2S 0.16396 0.24403 -0.17345 0.74775 0.48978 48 2PX 0.26348 -0.28940 -0.09942 0.05205 0.17451 49 2PY -0.22827 -0.10727 0.00330 -0.10856 -0.08679 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.73288 -0.26963 0.06940 -2.59753 0.58088 52 3PX -0.35400 0.78044 1.01408 0.49705 0.69559 53 3PY 1.55016 0.30196 1.38441 0.81281 -0.73506 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.03522 0.04793 -0.01026 0.12904 0.00590 56 4YY 0.00897 0.01992 -0.02763 -0.02734 0.06989 57 4ZZ -0.03401 -0.03728 0.01421 -0.01870 -0.00868 58 4XY 0.06792 -0.04682 0.00179 -0.02040 -0.00364 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 -0.00205 0.00434 0.02114 0.00190 -0.01261 62 2S 0.20865 0.22091 0.55152 0.12850 -0.61352 63 2PX -0.05086 -0.08069 0.08635 -0.01843 0.00769 64 2PY -0.25314 -0.07273 0.21230 -0.19082 0.13850 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.71541 -0.94141 -3.10537 0.52040 0.05929 67 3PX 1.81181 0.10220 0.01831 0.55260 0.47806 68 3PY 0.06426 0.36013 -1.17556 1.07109 0.81799 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.06216 -0.00972 -0.04079 0.07511 -0.03201 71 4YY -0.01094 0.05823 0.09231 -0.06874 -0.09844 72 4ZZ -0.02281 -0.03234 0.02237 -0.00705 0.05466 73 4XY 0.01125 -0.00896 0.07772 0.02530 0.00398 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00436 0.00906 -0.03232 -0.03901 0.01044 77 2S -0.04905 0.22675 -1.07944 -0.64526 0.24975 78 2PX 0.22282 -0.05819 0.20500 -0.19366 0.13585 79 2PY 0.07145 -0.11559 0.08152 0.01003 0.10290 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.10011 -0.62834 2.66567 5.14938 -1.99234 82 3PX 0.25430 0.10678 -0.47224 0.43570 -2.35220 83 3PY -1.65127 0.85114 -0.02368 -2.92426 0.10342 84 3PZ 0.00001 0.00000 0.00000 0.00001 -0.00001 85 4XX 0.00800 0.05492 -0.11028 -0.12197 0.10282 86 4YY -0.05604 0.01975 -0.06159 0.06285 -0.07861 87 4ZZ 0.03187 -0.04816 0.04422 0.00156 0.01928 88 4XY -0.01180 -0.00145 0.00257 -0.02079 0.05904 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.03333 0.03571 -0.27889 0.47421 0.17150 92 2S 0.18523 0.24547 -0.08027 0.83745 0.37395 93 8 Cl 1S -0.00193 -0.02424 -0.00209 0.00373 -0.00549 94 2S -0.00008 -0.01234 0.00695 0.01034 0.01804 95 2PX 0.01306 0.06638 0.02477 -0.00294 0.06725 96 2PY -0.00287 0.01628 0.02138 0.01577 0.00530 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.04858 -0.64841 -0.02134 0.12878 -0.07426 99 3PX -0.06722 -0.35121 -0.15738 0.00729 -0.37850 100 3PY 0.01225 -0.08822 -0.11170 -0.07443 -0.04661 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S -0.08221 1.10943 -0.65609 -0.41542 -1.42275 103 4PX 0.06069 0.87127 -0.34729 -0.23267 -0.69984 104 4PY -0.17825 0.23956 -0.01566 -0.15791 -0.23605 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.19982 0.61901 -0.01474 0.00728 -0.22905 107 5YY -0.20501 -0.14546 0.08605 -0.01451 0.23547 108 5ZZ -0.00278 -0.58278 -0.11952 0.00836 -0.07503 109 5XY -0.16846 0.28762 -0.03286 -0.21747 -0.07635 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.39485 -0.01048 -0.09551 0.17595 0.26304 113 2S -0.60927 0.21481 -0.05143 0.21973 0.43306 114 10 H 1S -0.10017 -0.03273 0.52318 -0.29416 -0.27135 115 2S -0.29736 -0.15866 0.82112 -0.44640 -0.37014 116 11 H 1S 0.05261 -0.03213 -0.12271 -0.18996 0.68012 117 2S 0.30902 -0.20191 -0.14161 -0.32910 1.00275 118 12 O 1S -0.00069 -0.00522 -0.00483 -0.00335 0.01549 119 2S 0.06902 -0.15346 -0.10039 -0.11361 0.09949 120 2PX -0.26420 -0.02652 -0.15917 0.14297 0.07022 121 2PY 0.30557 -0.14684 0.18378 0.15702 0.07223 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.40363 0.40523 0.38374 0.23492 -0.68214 124 3PX 0.37913 -0.09642 0.29346 0.14835 -0.18802 125 3PY -0.26356 0.26125 -0.31797 0.09766 -0.69095 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.04672 -0.00413 -0.03284 0.02009 -0.04389 128 4YY 0.06571 -0.05869 -0.00419 -0.07621 0.05952 129 4ZZ -0.06451 -0.06943 -0.07225 -0.02887 0.10558 130 4XY -0.04755 0.03636 -0.02471 -0.00668 -0.05226 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.17020 0.09276 -0.00459 -0.08101 -0.08574 134 2S -0.22101 0.02269 -0.39659 -0.17230 -0.20839 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.23056 1.26404 1.35009 1.35165 1.37023 1 1 C 1S 0.00000 -0.00479 0.00486 0.00000 -0.05156 2 2S 0.00000 -0.01024 0.30764 0.00002 -0.97561 3 2PX 0.00000 0.16567 -0.24442 0.00000 0.31601 4 2PY 0.00000 0.04883 -0.00762 0.00000 0.00805 5 2PZ 0.00692 0.00000 0.00000 -0.05968 0.00000 6 3S 0.00000 -0.63561 0.40199 -0.00017 4.55468 7 3PX 0.00001 -1.38752 0.56202 0.00009 -3.53953 8 3PY 0.00000 -1.54825 0.03045 0.00000 -0.14865 9 3PZ -0.02311 0.00000 0.00001 0.23937 0.00000 10 4XX 0.00000 -0.07206 0.02101 0.00000 -0.06717 11 4YY 0.00000 0.01015 0.01434 0.00000 -0.03388 12 4ZZ 0.00000 0.00561 -0.00836 0.00000 0.06589 13 4XY 0.00000 0.08492 0.02170 0.00000 0.04867 14 4XZ -0.25472 0.00000 0.00002 0.43683 0.00001 15 4YZ -0.26702 0.00000 -0.00001 -0.35336 -0.00001 16 2 C 1S 0.00000 -0.00408 -0.03304 0.00000 0.03233 17 2S 0.00000 -0.13705 -0.36876 -0.00001 0.57175 18 2PX 0.00000 0.17368 0.00148 0.00001 -0.17000 19 2PY 0.00000 0.00389 0.18556 -0.00001 0.15469 20 2PZ 0.00254 0.00000 0.00000 0.08694 0.00000 21 3S 0.00001 0.40309 4.73489 -0.00007 -3.18954 22 3PX 0.00001 -1.62000 -2.55246 0.00015 -1.68255 23 3PY 0.00000 0.82675 -0.32504 0.00004 -0.51750 24 3PZ -0.01372 -0.00001 -0.00001 -0.13129 -0.00001 25 4XX 0.00000 -0.01188 0.02723 0.00000 -0.01272 26 4YY 0.00000 0.02055 -0.10807 0.00000 0.04550 27 4ZZ 0.00000 -0.02086 0.04140 0.00000 -0.00962 28 4XY 0.00000 -0.01232 -0.09259 0.00001 -0.06286 29 4XZ 0.33989 0.00000 -0.00001 -0.18388 -0.00001 30 4YZ -0.06820 0.00000 -0.00001 -0.24253 -0.00001 31 3 C 1S 0.00000 -0.01087 0.00041 0.00000 0.00680 32 2S 0.00000 -0.05260 0.01319 0.00000 -0.00846 33 2PX 0.00001 0.16261 0.13762 -0.00001 0.27250 34 2PY 0.00000 -0.05957 -0.54141 0.00002 -0.06073 35 2PZ -0.00296 0.00000 0.00000 -0.05584 0.00000 36 3S 0.00002 0.36382 0.15873 0.00002 -1.43329 37 3PX -0.00003 -1.19675 -1.48039 0.00013 -2.51672 38 3PY -0.00001 1.49491 5.76268 -0.00021 -0.53509 39 3PZ 0.02240 -0.00001 -0.00001 0.15109 0.00000 40 4XX 0.00000 -0.04425 -0.00159 0.00000 -0.00301 41 4YY 0.00000 0.03951 0.00915 0.00000 -0.03922 42 4ZZ 0.00000 -0.02328 0.00012 0.00000 0.01386 43 4XY 0.00000 0.00037 0.01999 0.00000 -0.07930 44 4XZ -0.10552 0.00000 0.00000 -0.07276 0.00000 45 4YZ 0.32486 0.00000 0.00000 -0.04007 0.00000 46 4 C 1S 0.00000 0.02041 0.03126 0.00000 -0.02684 47 2S 0.00000 0.44323 0.32678 0.00001 -0.59043 48 2PX 0.00000 0.16939 -0.10883 0.00001 -0.18183 49 2PY 0.00000 -0.06735 0.15201 -0.00001 0.12258 50 2PZ -0.00838 0.00000 0.00000 0.02254 0.00000 51 3S 0.00000 -1.85072 -4.33472 0.00010 2.32077 52 3PX 0.00001 -0.23878 2.27221 -0.00018 2.80532 53 3PY 0.00000 1.27315 1.66214 0.00001 -2.33207 54 3PZ -0.00373 0.00000 0.00000 -0.03302 0.00001 55 4XX 0.00000 0.06315 0.09260 0.00000 -0.01544 56 4YY 0.00000 0.02964 -0.02825 0.00000 -0.02418 57 4ZZ 0.00000 -0.05292 -0.03133 0.00000 0.03011 58 4XY 0.00000 0.00397 -0.09409 0.00001 -0.06867 59 4XZ -0.20906 0.00000 0.00000 -0.12948 0.00000 60 4YZ -0.24034 0.00000 0.00000 0.03870 0.00000 61 5 C 1S 0.00000 0.00567 -0.00416 0.00000 0.01151 62 2S 0.00000 -0.03753 -0.34628 0.00001 0.19994 63 2PX 0.00000 0.07563 0.04886 -0.00001 0.23300 64 2PY 0.00000 0.11912 0.14214 0.00000 -0.09216 65 2PZ 0.00052 0.00000 0.00000 0.00406 0.00000 66 3S -0.00002 -0.80182 -0.12958 0.00004 -1.23758 67 3PX 0.00000 -0.41793 0.53125 -0.00003 0.13263 68 3PY 0.00000 -0.39080 -0.39973 -0.00003 1.25854 69 3PZ -0.01249 0.00000 0.00001 0.07041 0.00000 70 4XX 0.00000 -0.01266 -0.03528 0.00000 -0.02387 71 4YY 0.00000 0.02247 0.01052 0.00000 0.00461 72 4ZZ 0.00000 -0.02179 0.00471 0.00000 0.02214 73 4XY 0.00000 0.09456 0.02538 0.00000 -0.07419 74 4XZ 0.30528 0.00000 0.00000 0.11225 0.00000 75 4YZ -0.07002 0.00000 0.00001 0.13749 0.00000 76 6 C 1S 0.00000 -0.01829 0.00477 0.00000 0.01187 77 2S 0.00000 -0.34945 0.10817 -0.00002 0.45088 78 2PX 0.00000 0.26791 -0.03611 0.00001 -0.20034 79 2PY 0.00000 -0.24675 0.08920 -0.00001 0.04489 80 2PZ -0.00209 0.00000 0.00000 0.08011 0.00000 81 3S 0.00000 2.21172 -0.83475 0.00005 -0.25462 82 3PX -0.00003 -1.18328 0.00224 -0.00006 1.77459 83 3PY 0.00001 -0.05031 -0.16556 0.00000 0.19322 84 3PZ 0.02957 0.00000 0.00000 -0.12860 0.00000 85 4XX 0.00000 0.00291 -0.00099 0.00000 -0.02531 86 4YY 0.00000 0.02619 0.00867 0.00000 0.03520 87 4ZZ 0.00000 -0.02592 -0.00090 0.00000 0.00840 88 4XY 0.00000 0.04240 0.03760 0.00000 -0.07937 89 4XZ -0.08951 0.00000 0.00001 0.22278 0.00001 90 4YZ 0.31316 0.00000 0.00001 0.18335 0.00001 91 7 H 1S 0.00000 0.20447 -0.45613 0.00002 0.08208 92 2S 0.00000 -0.05763 -0.77335 0.00003 -0.05849 93 8 Cl 1S 0.00000 0.00472 0.00012 0.00000 -0.00380 94 2S 0.00000 0.01458 -0.00327 0.00000 0.02311 95 2PX 0.00000 0.00231 -0.02700 0.00000 0.04390 96 2PY 0.00000 0.01571 0.06068 0.00000 0.02682 97 2PZ 0.00021 0.00000 0.00000 -0.00433 0.00000 98 3S 0.00000 0.16583 -0.00659 0.00000 -0.03583 99 3PX 0.00000 -0.00972 0.12158 0.00000 -0.22730 100 3PY 0.00000 -0.06905 -0.25698 0.00001 -0.13470 101 3PZ -0.00054 0.00000 0.00000 0.02289 0.00000 102 4S -0.00002 -0.72605 0.19003 0.00002 -1.09922 103 4PX -0.00001 -0.38667 0.21398 0.00001 -0.56332 104 4PY 0.00000 -0.24720 -0.32769 0.00001 -0.06569 105 4PZ -0.00454 0.00000 0.00000 -0.07397 0.00000 106 5XX 0.00000 -0.04843 0.39925 -0.00001 -0.16483 107 5YY 0.00000 -0.05688 -0.38397 0.00001 0.08417 108 5ZZ 0.00000 0.11996 -0.01412 0.00000 0.08227 109 5XY 0.00000 -0.23078 -0.56147 0.00002 -0.08777 110 5XZ 0.00514 0.00000 0.00000 -0.06892 0.00000 111 5YZ -0.04018 0.00000 0.00000 -0.02543 0.00000 112 9 H 1S 0.00000 -0.14261 0.38836 -0.00004 0.65900 113 2S 0.00000 -0.25751 0.59969 -0.00006 1.17165 114 10 H 1S 0.00000 0.13981 0.00012 0.00001 -0.19206 115 2S 0.00000 0.22861 0.01993 0.00001 -0.32274 116 11 H 1S 0.00001 0.19334 0.05163 0.00001 -0.28866 117 2S 0.00001 0.19388 0.09842 0.00001 -0.57371 118 12 O 1S 0.00000 0.00105 0.00204 0.00000 0.01063 119 2S 0.00000 -0.22283 0.11122 -0.00002 0.37911 120 2PX 0.00000 -0.09219 0.03487 0.00001 -0.27046 121 2PY -0.00001 -0.64751 0.04291 0.00000 -0.06514 122 2PZ -0.00711 0.00000 0.00000 0.02361 0.00000 123 3S -0.00001 0.31132 -0.38431 0.00003 -0.41771 124 3PX 0.00000 0.25563 -0.12085 -0.00001 0.66600 125 3PY 0.00001 1.80701 -0.22614 -0.00001 0.67916 126 3PZ 0.01721 -0.00001 -0.00001 -0.23908 -0.00001 127 4XX 0.00000 0.05017 -0.05130 0.00000 0.19627 128 4YY 0.00000 -0.08841 0.06182 0.00000 0.12348 129 4ZZ 0.00000 -0.11612 0.06500 -0.00001 -0.04904 130 4XY 0.00000 0.16715 -0.04020 0.00000 0.07084 131 4XZ -0.04361 0.00000 -0.00001 -0.30776 -0.00001 132 4YZ -0.08233 0.00000 0.00001 0.31595 0.00001 133 13 H 1S 0.00000 0.40355 -0.08806 0.00000 0.30520 134 2S 0.00000 0.61820 0.09467 -0.00001 0.33962 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.43045 1.44374 1.46418 1.46959 1.55248 1 1 C 1S 0.01731 0.00000 0.00000 0.00000 0.00000 2 2S 0.29610 0.00000 0.00000 0.00000 0.00000 3 2PX 0.07501 0.00000 0.00000 0.00000 0.00000 4 2PY 0.19217 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.02424 -0.02899 0.00395 0.01863 6 3S -1.83419 0.00001 0.00001 -0.00001 0.00000 7 3PX 1.50885 -0.00001 0.00000 0.00001 0.00000 8 3PY 0.14748 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.01771 0.07557 -0.15261 -0.09648 10 4XX -0.06558 0.00000 0.00000 0.00000 0.00000 11 4YY 0.06132 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.01155 0.00000 0.00000 0.00000 0.00000 13 4XY -0.02028 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.13802 -0.25618 0.00872 0.09909 15 4YZ 0.00000 0.34896 -0.12442 -0.16435 0.05371 16 2 C 1S -0.05004 0.00000 0.00000 0.00000 0.00000 17 2S -0.92343 0.00000 0.00000 0.00000 0.00000 18 2PX -0.14276 0.00000 0.00000 0.00000 0.00000 19 2PY -0.16646 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.09830 -0.08802 0.04734 -0.08033 21 3S 5.32575 0.00000 -0.00002 0.00001 0.00000 22 3PX 1.26432 0.00000 0.00000 0.00001 0.00000 23 3PY 4.10620 0.00001 -0.00002 0.00001 0.00000 24 3PZ 0.00000 0.07308 -0.08699 0.01106 0.24735 25 4XX -0.07367 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00756 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.05404 0.00000 0.00000 0.00000 0.00000 28 4XY -0.00923 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00224 0.20937 0.23093 -0.12005 30 4YZ 0.00000 -0.34008 0.20100 -0.19193 0.39783 31 3 C 1S 0.03002 0.00000 0.00000 0.00000 0.00000 32 2S 0.48073 0.00000 0.00000 0.00000 0.00000 33 2PX 0.40484 0.00000 0.00000 0.00000 0.00000 34 2PY 0.21870 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.01276 -0.02300 0.00408 -0.04700 36 3S -3.12563 -0.00001 0.00002 -0.00001 0.00000 37 3PX -4.33998 -0.00002 0.00002 -0.00001 0.00000 38 3PY -0.69533 0.00000 0.00001 -0.00001 0.00000 39 3PZ -0.00001 0.02616 0.25208 0.07769 -0.38340 40 4XX -0.05699 0.00000 0.00000 0.00000 0.00000 41 4YY 0.04805 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.01577 0.00000 0.00000 0.00000 0.00000 43 4XY 0.03551 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.23441 -0.08649 -0.01181 0.58836 45 4YZ 0.00000 0.30608 -0.14200 0.29026 0.22023 46 4 C 1S 0.00153 0.00000 0.00000 0.00000 0.00000 47 2S 0.06010 0.00000 0.00000 0.00000 0.00000 48 2PX -0.15097 0.00000 0.00000 0.00000 0.00000 49 2PY -0.20390 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00270 0.06916 -0.16386 -0.05237 51 3S -0.01856 0.00000 -0.00001 0.00001 0.00000 52 3PX 0.41247 0.00001 -0.00001 0.00000 0.00000 53 3PY 0.06141 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 -0.09665 -0.11732 -0.03514 0.19165 55 4XX -0.07329 0.00000 0.00000 0.00000 0.00000 56 4YY 0.07872 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.01100 0.00000 0.00000 0.00000 0.00000 58 4XY -0.01920 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.29128 -0.14579 0.47831 -0.04836 60 4YZ 0.00000 -0.16581 0.31627 -0.26158 -0.34436 61 5 C 1S -0.03203 0.00000 0.00000 0.00000 0.00000 62 2S -0.71794 0.00000 0.00000 0.00000 0.00000 63 2PX 0.17593 0.00000 0.00000 0.00000 0.00000 64 2PY 0.22103 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.10349 0.10068 -0.02503 0.08635 66 3S 2.24670 0.00001 0.00000 0.00000 0.00000 67 3PX -0.61154 0.00000 0.00000 0.00000 0.00000 68 3PY -3.25538 -0.00001 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.12065 -0.04086 0.01680 -0.06818 70 4XX -0.09238 0.00000 0.00000 0.00000 0.00000 71 4YY 0.01424 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.05370 0.00000 0.00000 0.00000 0.00000 73 4XY -0.01763 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.08323 -0.07798 -0.44527 0.14346 75 4YZ 0.00000 0.34912 0.51465 -0.04357 0.23247 76 6 C 1S 0.02455 0.00000 0.00000 0.00000 0.00000 77 2S 0.53150 0.00000 0.00000 0.00000 0.00000 78 2PX -0.14467 0.00000 0.00000 0.00000 0.00000 79 2PY -0.16574 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.03968 0.11342 0.09961 0.03556 81 3S -2.43908 -0.00001 0.00000 0.00000 0.00000 82 3PX 2.48737 0.00002 -0.00001 0.00000 0.00000 83 3PY 0.91380 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00001 -0.06518 0.00667 0.06491 -0.03117 85 4XX -0.04231 0.00000 0.00000 0.00000 0.00000 86 4YY 0.05564 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00803 0.00000 0.00000 0.00000 0.00000 88 4XY 0.02313 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.06450 0.45649 0.32921 0.20258 90 4YZ 0.00000 -0.34632 0.06150 -0.09090 0.00252 91 7 H 1S 0.52853 0.00000 0.00000 0.00000 0.00000 92 2S 1.15660 0.00000 0.00000 0.00000 0.00000 93 8 Cl 1S -0.01002 0.00000 0.00000 0.00000 0.00000 94 2S 0.02445 0.00000 0.00000 0.00000 0.00000 95 2PX 0.07329 0.00000 0.00000 0.00000 0.00000 96 2PY 0.02423 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 -0.00292 0.00077 0.00234 -0.00809 98 3S -0.19960 0.00000 0.00000 0.00000 0.00000 99 3PX -0.38846 0.00000 0.00000 0.00000 0.00000 100 3PY -0.12367 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.01745 0.00610 -0.01099 0.00315 102 4S -1.39422 -0.00001 0.00001 0.00000 0.00000 103 4PX -0.59139 0.00000 0.00000 0.00000 0.00000 104 4PY -0.33356 0.00000 0.00000 0.00000 0.00000 105 4PZ 0.00000 -0.04691 -0.08769 0.00438 0.17792 106 5XX -0.13747 0.00000 0.00000 0.00000 0.00000 107 5YY 0.06032 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.07174 0.00000 0.00000 0.00000 0.00000 109 5XY -0.19873 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 -0.04766 -0.11532 0.01004 0.30750 111 5YZ 0.00000 -0.03649 -0.02969 -0.01463 0.10120 112 9 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 113 2S 0.16108 0.00000 0.00000 0.00000 0.00000 114 10 H 1S 0.58992 0.00000 0.00000 0.00000 0.00000 115 2S 1.02502 0.00000 0.00000 0.00000 0.00000 116 11 H 1S -0.44929 0.00000 0.00000 0.00000 0.00000 117 2S -0.77604 -0.00001 0.00000 0.00000 0.00000 118 12 O 1S 0.00077 0.00000 0.00000 0.00000 0.00000 119 2S 0.01441 0.00000 0.00000 0.00000 0.00000 120 2PX 0.11867 0.00000 0.00000 0.00000 0.00000 121 2PY 0.11636 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.02515 0.03679 -0.01437 -0.01504 123 3S -0.17634 0.00000 -0.00001 0.00000 0.00000 124 3PX -0.27925 0.00000 0.00000 0.00000 0.00000 125 3PY -0.38435 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.01404 -0.03566 0.02795 0.02760 127 4XX -0.03747 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00700 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.05673 0.00000 0.00000 0.00000 0.00000 130 4XY -0.04665 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.18461 0.01581 -0.06045 -0.00893 132 4YZ 0.00000 0.01737 -0.16095 -0.00245 0.06875 133 13 H 1S -0.12121 0.00000 0.00000 0.00000 0.00000 134 2S -0.03755 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.68165 1.72246 1.74738 1.77280 1.85107 1 1 C 1S 0.00126 0.00000 -0.03703 0.02039 0.01098 2 2S -0.04510 -0.00001 -0.70142 0.38992 0.03600 3 2PX 0.11599 0.00000 0.12147 0.17693 0.10123 4 2PY -0.17230 0.00000 0.10949 0.21342 -0.08755 5 2PZ 0.00000 -0.00696 0.00000 0.00000 0.00000 6 3S -3.39976 0.00014 4.74579 -2.95875 0.39724 7 3PX -1.03807 -0.00002 -2.06858 -0.88641 -2.55816 8 3PY 2.65974 -0.00005 0.22654 -2.12002 2.32708 9 3PZ -0.00001 -0.04127 -0.00001 0.00000 -0.00001 10 4XX -0.04849 0.00000 0.26669 0.29252 -0.18959 11 4YY 0.08555 0.00000 -0.03480 -0.39022 -0.08461 12 4ZZ -0.13994 0.00000 -0.27559 0.08446 0.40086 13 4XY 0.00533 0.00000 0.20195 -0.05028 0.42132 14 4XZ 0.00000 -0.01918 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.01644 0.00000 0.00000 0.00000 16 2 C 1S -0.03170 0.00000 0.02920 -0.00865 0.02722 17 2S -0.40056 0.00001 0.17896 -0.21378 0.17110 18 2PX 0.00997 0.00000 -0.12582 -0.25552 -0.06827 19 2PY -0.03824 0.00000 -0.04200 0.01165 0.07750 20 2PZ 0.00000 -0.04832 0.00000 0.00000 0.00000 21 3S 2.68358 -0.00011 -4.24159 1.41199 -2.55471 22 3PX 1.33265 -0.00005 -1.07564 -0.32682 0.23835 23 3PY 0.30287 -0.00003 -1.89236 1.25473 -1.94486 24 3PZ 0.00001 0.09675 0.00000 0.00000 0.00000 25 4XX 0.05075 0.00000 0.29348 0.03321 0.11056 26 4YY 0.13564 0.00000 -0.13226 -0.03536 -0.31122 27 4ZZ -0.18617 0.00000 -0.31327 0.05520 0.20633 28 4XY -0.05137 0.00000 0.01814 0.30727 -0.18987 29 4XZ 0.00001 0.19717 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.09649 0.00000 0.00000 0.00000 31 3 C 1S 0.01568 0.00000 -0.04057 0.01650 0.00917 32 2S 0.30433 -0.00001 -0.65915 0.27299 -0.13837 33 2PX 0.26712 -0.00001 -0.14201 0.13825 -0.06694 34 2PY -0.01372 0.00000 -0.06253 -0.23610 -0.04171 35 2PZ 0.00000 0.02951 0.00000 0.00000 0.00000 36 3S -2.75817 0.00010 4.40075 -2.50529 1.97385 37 3PX -3.02149 0.00008 2.49357 -1.67151 1.59550 38 3PY -1.84752 0.00006 1.33437 0.38407 0.12132 39 3PZ -0.00001 -0.01376 0.00000 -0.00001 0.00000 40 4XX 0.10390 0.00000 -0.13564 -0.10405 -0.17506 41 4YY 0.06031 0.00000 0.28636 0.06453 0.10138 42 4ZZ -0.27186 0.00000 -0.20173 0.04615 0.10729 43 4XY -0.04446 0.00000 -0.03420 0.28371 -0.10608 44 4XZ 0.00000 -0.03445 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00648 0.00000 0.00000 0.00000 46 4 C 1S -0.04336 0.00000 0.03079 -0.01840 0.01980 47 2S -0.67269 0.00002 0.35518 -0.21217 0.12145 48 2PX -0.03605 0.00000 0.05917 0.13537 0.02028 49 2PY 0.03364 0.00000 0.09780 0.15109 -0.02666 50 2PZ 0.00000 0.00265 0.00000 0.00000 0.00000 51 3S 4.74202 -0.00014 -4.63295 2.37938 -1.44329 52 3PX 2.20510 -0.00006 -2.21381 1.46658 -0.71877 53 3PY -2.43098 0.00007 2.06196 -1.09835 0.67606 54 3PZ 0.00001 -0.01090 -0.00001 0.00001 0.00000 55 4XX 0.09717 0.00000 0.00099 -0.22820 -0.12184 56 4YY 0.06154 0.00000 0.17312 0.20271 0.03008 57 4ZZ -0.18382 0.00000 -0.30114 0.08054 0.09516 58 4XY 0.01571 0.00000 0.12345 -0.09656 0.18982 59 4XZ 0.00000 0.05418 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.07694 0.00000 0.00000 0.00000 61 5 C 1S 0.02137 0.00000 -0.03894 0.02386 0.00330 62 2S 0.38714 -0.00002 -0.80002 0.49079 -0.14482 63 2PX 0.16515 0.00000 -0.04930 -0.15469 -0.04425 64 2PY -0.09510 0.00000 0.14530 -0.03280 -0.04075 65 2PZ 0.00000 -0.03272 0.00000 0.00000 0.00000 66 3S -2.89052 0.00011 4.94673 -2.84138 1.92387 67 3PX 0.53314 -0.00002 -0.45316 0.92890 0.15427 68 3PY 2.49506 -0.00008 -2.90948 1.88976 -1.13164 69 3PZ 0.00000 0.03212 0.00001 0.00000 0.00000 70 4XX 0.08405 0.00000 0.11179 -0.19149 0.09908 71 4YY 0.08644 0.00000 0.10418 0.12597 -0.19371 72 4ZZ -0.25870 0.00000 -0.25275 0.05734 0.12849 73 4XY -0.01981 0.00000 -0.10793 -0.24198 -0.16363 74 4XZ 0.00000 -0.00776 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.02513 0.00000 0.00000 0.00000 76 6 C 1S -0.01893 0.00000 0.02091 -0.02927 0.02884 77 2S -0.43056 0.00001 0.33802 -0.23484 0.08275 78 2PX 0.05686 0.00000 0.01550 0.04306 -0.03816 79 2PY 0.16542 0.00000 -0.08780 -0.25518 0.03949 80 2PZ 0.00000 0.05012 0.00000 0.00000 0.00000 81 3S 1.40515 -0.00007 -3.48174 3.69778 -2.36086 82 3PX -0.27563 0.00003 2.53205 -1.25029 1.68744 83 3PY -0.14104 0.00001 0.42570 -1.06633 -0.01783 84 3PZ 0.00000 -0.08030 0.00001 0.00000 0.00000 85 4XX 0.13906 0.00000 0.05896 0.17890 -0.28373 86 4YY 0.06112 0.00000 0.10430 -0.25581 0.08014 87 4ZZ -0.22060 0.00000 -0.27982 0.15202 0.19893 88 4XY -0.02262 0.00000 -0.15141 -0.20837 -0.24438 89 4XZ 0.00000 0.05031 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.15892 0.00000 0.00000 0.00000 91 7 H 1S -0.24182 0.00001 0.04368 0.01614 0.15763 92 2S 0.05312 -0.00001 -0.45543 0.28411 -0.53869 93 8 Cl 1S -0.00488 0.00000 0.00984 -0.00345 0.00164 94 2S 0.02649 0.00000 -0.01362 0.00751 -0.02719 95 2PX 0.05294 0.00000 -0.03765 0.01625 -0.02683 96 2PY 0.01343 0.00000 -0.01131 0.00683 -0.01339 97 2PZ 0.00000 0.00117 0.00000 0.00000 0.00000 98 3S -0.06415 0.00000 0.25420 -0.08264 -0.01511 99 3PX -0.26605 0.00001 0.18941 -0.07872 0.10599 100 3PY -0.06868 0.00000 0.05658 -0.03696 0.05683 101 3PZ 0.00000 -0.00285 0.00000 0.00000 0.00000 102 4S -1.25515 0.00003 0.38388 -0.26982 0.66352 103 4PX -0.64482 0.00001 0.13781 -0.07657 0.35187 104 4PY -0.15556 0.00000 -0.01201 -0.13451 0.11424 105 4PZ 0.00000 -0.00268 0.00000 0.00000 0.00000 106 5XX -0.20881 0.00000 0.05436 -0.01053 0.12753 107 5YY 0.10993 0.00000 -0.07903 0.00555 -0.06578 108 5ZZ 0.12402 0.00000 -0.04024 0.03290 -0.12432 109 5XY -0.08537 0.00000 0.02405 -0.05504 0.09839 110 5XZ 0.00000 -0.01544 0.00000 0.00000 0.00000 111 5YZ 0.00000 -0.00223 0.00000 0.00000 0.00000 112 9 H 1S 0.24567 -0.00001 -0.18558 0.10899 0.12400 113 2S 0.77454 -0.00002 -0.74234 0.49116 -0.25509 114 10 H 1S -0.32987 0.00001 0.16202 -0.21025 0.25757 115 2S -0.72450 0.00002 0.57715 -0.45777 0.20285 116 11 H 1S -0.17453 0.00000 -0.18680 -0.01574 0.17155 117 2S -0.07251 -0.00001 -0.61496 0.26329 -0.42155 118 12 O 1S -0.09014 0.00000 -0.00388 -0.00715 -0.06491 119 2S -1.31281 0.00003 0.18721 -0.28172 -0.58218 120 2PX 0.21776 -0.00001 -0.10709 -0.02378 -0.14339 121 2PY -0.02952 0.00000 0.04159 -0.14509 0.10286 122 2PZ 0.00000 -0.00708 0.00000 0.00000 0.00000 123 3S 4.52958 -0.00008 -0.23757 0.68706 2.95279 124 3PX -1.39261 0.00003 0.31432 0.06163 -0.63637 125 3PY 0.36514 0.00000 -0.11269 0.52090 0.50563 126 3PZ 0.00000 0.06147 0.00000 0.00000 0.00000 127 4XX -0.34453 0.00000 -0.11192 -0.28356 -0.26568 128 4YY -0.49730 0.00002 0.25078 0.07208 -0.35472 129 4ZZ -0.10166 -0.00001 -0.08822 0.06069 0.23836 130 4XY 0.03205 0.00000 -0.04893 -0.08015 0.13527 131 4XZ 0.00001 0.60048 -0.00001 0.00000 0.00000 132 4YZ 0.00002 0.74343 -0.00001 0.00000 0.00000 133 13 H 1S -0.30575 0.00000 -0.09374 0.00896 -0.05866 134 2S -0.14840 0.00000 -0.02564 -0.05957 0.10637 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.89339 1.92120 1.93454 1.96500 1.96523 1 1 C 1S 0.05366 0.01390 -0.00529 -0.03267 0.00001 2 2S 0.73342 0.21980 -0.11242 -0.48462 0.00018 3 2PX -0.14571 0.03381 0.02518 -0.08965 0.00003 4 2PY -0.02723 0.02206 0.01163 -0.15192 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00005 0.13858 6 3S -7.28407 -1.43458 0.51529 4.40242 -0.00165 7 3PX 5.24655 -1.77616 -0.83104 -1.56796 0.00059 8 3PY -3.62100 -2.06129 -0.87492 2.52964 -0.00094 9 3PZ 0.00002 0.00000 0.00000 0.00025 0.71335 10 4XX 0.06814 0.15951 0.18211 0.08580 -0.00003 11 4YY 0.04176 -0.29106 -0.01903 -0.06236 0.00002 12 4ZZ -0.27301 0.11803 -0.13547 0.05963 -0.00002 13 4XY 0.12361 0.15050 -0.32299 -0.08373 0.00003 14 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.07275 15 4YZ 0.00000 0.00000 0.00000 0.00002 0.04701 16 2 C 1S -0.05665 0.00882 0.00637 0.01891 -0.00001 17 2S -1.01439 -0.34705 -0.18573 0.32798 -0.00012 18 2PX -0.06136 -0.16989 0.10618 -0.04835 0.00002 19 2PY -0.11062 -0.18790 -0.17415 -0.09197 0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00001 0.01399 21 3S 8.66110 -1.05941 -0.36126 -3.24660 0.00123 22 3PX 1.20692 -0.57249 -0.98889 -0.34679 0.00013 23 3PY 5.38532 0.64378 0.09314 -2.98114 0.00112 24 3PZ -0.00001 0.00000 0.00000 -0.00014 -0.39181 25 4XX 0.08875 0.03461 -0.06130 -0.24999 0.00009 26 4YY 0.01541 0.11086 0.15337 0.48829 -0.00018 27 4ZZ -0.03572 -0.19406 -0.10295 -0.26373 0.00010 28 4XY 0.06177 -0.07140 -0.05985 0.24706 -0.00009 29 4XZ 0.00000 0.00000 0.00000 -0.00017 -0.44573 30 4YZ 0.00000 0.00000 0.00000 -0.00014 -0.38541 31 3 C 1S 0.04892 -0.00811 0.01805 -0.04196 0.00002 32 2S 0.54478 0.00841 0.20407 -0.55924 0.00021 33 2PX 0.07644 -0.04171 0.01370 0.01168 0.00000 34 2PY -0.01078 0.24338 -0.10526 -0.18590 0.00007 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.02926 36 3S -7.73835 -0.52886 -1.00070 5.18097 -0.00194 37 3PX -4.38349 -0.26299 0.44882 1.68460 -0.00063 38 3PY -0.95276 -0.57824 0.66098 0.91047 -0.00034 39 3PZ -0.00001 0.00000 0.00000 0.00002 0.05685 40 4XX 0.05506 0.26735 -0.28291 0.38088 -0.00014 41 4YY 0.04525 -0.13906 0.07945 -0.17241 0.00006 42 4ZZ -0.18930 -0.10477 0.18048 -0.11506 0.00004 43 4XY 0.05138 -0.16664 -0.37295 0.15915 -0.00006 44 4XZ 0.00000 0.00000 0.00000 0.00002 0.04480 45 4YZ 0.00000 0.00000 0.00000 -0.00007 -0.19238 46 4 C 1S -0.04744 -0.01022 0.00732 0.02715 -0.00001 47 2S -0.95944 -0.15466 0.10796 0.52938 -0.00020 48 2PX -0.13319 -0.10690 0.10442 -0.04550 0.00002 49 2PY -0.00338 -0.04114 -0.13785 -0.19803 0.00007 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.01509 51 3S 7.23468 1.37427 -0.44165 -4.28231 0.00160 52 3PX 3.85063 0.56802 0.44966 -1.61852 0.00061 53 3PY -3.00999 -0.09007 -0.06553 2.14866 -0.00080 54 3PZ 0.00002 0.00000 0.00000 0.00002 0.08789 55 4XX -0.00411 0.36992 -0.12631 -0.00157 0.00000 56 4YY 0.02446 -0.28116 -0.18296 -0.02666 0.00001 57 4ZZ 0.04108 -0.06318 0.29100 -0.02692 0.00001 58 4XY 0.12074 -0.13376 0.52905 0.10035 -0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00008 0.20754 60 4YZ 0.00000 0.00000 0.00000 -0.00007 -0.19203 61 5 C 1S 0.05564 0.01226 0.01395 -0.02186 0.00001 62 2S 0.77668 0.11005 0.10951 -0.46635 0.00017 63 2PX -0.11871 0.08510 0.21507 -0.06906 0.00003 64 2PY -0.06484 0.02512 -0.10526 -0.00695 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.02732 66 3S -8.62375 -0.61703 -0.60758 3.76094 -0.00141 67 3PX 0.86314 0.47887 -0.25493 -0.48373 0.00018 68 3PY 4.49578 0.76505 0.18779 -2.92143 0.00109 69 3PZ -0.00001 0.00000 0.00000 0.00002 0.04447 70 4XX 0.21194 0.02057 0.09106 0.15862 -0.00006 71 4YY -0.36197 -0.01843 -0.25083 -0.36748 0.00014 72 4ZZ 0.01140 -0.04049 0.14105 0.20490 -0.00008 73 4XY -0.11388 0.31895 -0.08885 -0.18660 0.00007 74 4XZ 0.00000 0.00000 0.00000 0.00007 0.18762 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00222 76 6 C 1S -0.05096 -0.01874 -0.00341 0.03278 -0.00001 77 2S -0.94886 0.21449 -0.01193 0.57183 -0.00021 78 2PX 0.04142 -0.24585 0.07339 -0.08528 0.00003 79 2PY -0.05387 -0.10810 -0.19400 -0.17765 0.00007 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.01686 81 3S 7.61386 2.16708 1.01396 -4.97885 0.00186 82 3PX -5.80754 0.02756 0.15232 2.44547 -0.00092 83 3PY -0.93254 -1.39447 0.01387 1.31443 -0.00049 84 3PZ -0.00001 0.00000 0.00000 -0.00013 -0.37201 85 4XX -0.27358 -0.18443 0.16543 -0.26960 0.00010 86 4YY 0.21849 0.01863 -0.09999 0.09294 -0.00003 87 4ZZ 0.08720 0.25525 -0.00591 0.08643 -0.00003 88 4XY -0.14533 -0.00384 0.10766 -0.27035 0.00010 89 4XZ 0.00000 0.00000 0.00000 0.00012 0.31902 90 4YZ 0.00000 0.00000 0.00000 0.00017 0.46418 91 7 H 1S 0.35416 0.05118 -0.09854 -0.76515 0.00028 92 2S 1.26856 0.22484 -0.03769 -0.60735 0.00023 93 8 Cl 1S -0.01110 -0.00191 0.00600 -0.00107 0.00000 94 2S 0.00620 0.01256 -0.05172 0.04513 -0.00002 95 2PX 0.03860 0.01284 -0.05325 0.02533 -0.00001 96 2PY 0.01663 0.00686 -0.00525 0.01501 -0.00001 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00115 98 3S -0.30816 -0.02629 0.05853 0.07059 -0.00003 99 3PX -0.21588 -0.05032 0.20901 -0.06096 0.00002 100 3PY -0.08963 -0.02593 0.00948 -0.05334 0.00002 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00566 102 4S -0.58455 -0.17770 0.67881 -0.23279 0.00009 103 4PX -0.19578 -0.12757 0.35090 -0.19517 0.00007 104 4PY -0.09504 0.07846 0.19559 -0.04050 0.00001 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00385 106 5XX -0.01450 -0.06665 0.20905 -0.16924 0.00006 107 5YY 0.02970 0.04907 -0.15737 0.12208 -0.00005 108 5ZZ 0.03354 0.05114 -0.18835 0.15278 -0.00006 109 5XY -0.04875 -0.01621 0.14872 -0.13236 0.00005 110 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00038 111 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00308 112 9 H 1S 0.42913 -0.16272 0.63087 -0.09635 0.00004 113 2S 1.11022 0.09620 -0.01107 -0.59225 0.00022 114 10 H 1S 0.09352 -0.20593 0.22967 0.58917 -0.00022 115 2S -0.97748 -0.22173 -0.04691 0.60655 -0.00023 116 11 H 1S 0.78172 0.10191 -0.24985 0.15570 -0.00006 117 2S 1.33316 -0.02973 -0.06136 -0.64731 0.00024 118 12 O 1S 0.04492 -0.00869 0.01312 -0.01257 0.00000 119 2S 0.63586 -0.03319 -0.15911 -0.24706 0.00009 120 2PX -0.02725 -0.16610 0.10384 0.02240 -0.00001 121 2PY 0.03842 -0.08445 -0.19313 -0.02159 0.00001 122 2PZ 0.00000 0.00000 0.00000 0.00005 0.12479 123 3S -2.98500 0.35066 0.05084 1.05778 -0.00040 124 3PX 0.50671 0.29819 0.09663 -0.19925 0.00007 125 3PY -0.54277 0.57331 0.36423 0.07122 -0.00003 126 3PZ 0.00000 0.00000 0.00000 -0.00012 -0.33530 127 4XX 0.24522 -0.58727 -0.23417 0.04395 -0.00002 128 4YY 0.25410 0.35407 0.14287 -0.16376 0.00006 129 4ZZ -0.08706 0.20965 0.02508 -0.02650 0.00001 130 4XY 0.00677 -0.17303 -0.12665 0.03889 -0.00001 131 4XZ 0.00000 0.00000 0.00000 0.00018 0.47439 132 4YZ 0.00000 0.00000 0.00000 -0.00012 -0.33783 133 13 H 1S -0.02501 0.03166 0.07663 0.04267 -0.00002 134 2S -0.08205 0.02970 0.04854 -0.02366 0.00001 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.05990 2.10452 2.12691 2.13123 2.23344 1 1 C 1S 0.00592 0.01807 0.04107 0.00000 0.00000 2 2S 0.65414 0.25385 0.60200 0.00001 0.00000 3 2PX -0.22422 -0.00464 -0.14126 0.00000 0.00000 4 2PY 0.24167 0.07249 0.12134 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00355 -0.03446 6 3S -1.56719 -0.44442 -1.57427 -0.00004 0.00001 7 3PX 1.48866 0.44407 1.38884 0.00003 0.00000 8 3PY -1.22847 -0.80184 -1.35280 -0.00003 0.00001 9 3PZ 0.00001 0.00000 0.00001 -0.01904 -0.25901 10 4XX -0.06249 -0.30938 -0.09348 0.00000 0.00000 11 4YY 0.01604 0.11959 -0.31696 -0.00001 0.00000 12 4ZZ 0.11965 0.19766 0.43816 0.00001 0.00000 13 4XY 0.17831 -0.20772 -0.27622 -0.00001 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.16969 -0.15836 15 4YZ 0.00000 0.00000 0.00001 -0.21442 0.15301 16 2 C 1S -0.00979 -0.01331 0.01824 0.00000 0.00000 17 2S -0.36027 0.01654 0.22011 0.00001 0.00000 18 2PX 0.08660 0.23941 0.23483 0.00001 0.00000 19 2PY -0.18175 0.04325 0.02043 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.03754 -0.01085 21 3S 1.59067 0.01663 0.25009 0.00001 0.00000 22 3PX -0.04530 -0.21974 0.51549 0.00001 0.00000 23 3PY 1.39057 0.23167 0.34241 0.00001 0.00000 24 3PZ 0.00000 0.00000 0.00001 -0.25576 0.24336 25 4XX -0.17688 0.10364 -0.23960 -0.00001 0.00000 26 4YY 0.23338 0.06528 -0.01132 0.00000 0.00000 27 4ZZ -0.10042 -0.13818 0.29971 0.00001 0.00000 28 4XY -0.36392 -0.24737 0.16667 0.00001 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.10540 -0.06093 30 4YZ 0.00000 0.00000 0.00001 -0.53128 0.21480 31 3 C 1S 0.00035 -0.03882 -0.00209 0.00000 0.00000 32 2S -0.24618 -0.77782 0.11669 0.00000 0.00000 33 2PX -0.17614 -0.29423 0.08451 0.00000 0.00000 34 2PY 0.09343 -0.12906 -0.16293 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.05228 -0.02840 36 3S -0.90974 1.00797 -0.97650 -0.00003 0.00001 37 3PX -0.56823 0.41667 -0.00966 0.00000 0.00000 38 3PY -0.54477 0.38380 -0.86622 -0.00002 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.28170 -0.37973 40 4XX 0.35627 0.10559 -0.06765 0.00000 0.00000 41 4YY -0.26825 0.31081 0.11978 0.00000 0.00000 42 4ZZ -0.16376 -0.56683 -0.06673 0.00000 0.00000 43 4XY -0.28647 0.11583 -0.10176 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00001 0.56061 -0.43998 45 4YZ 0.00000 0.00000 0.00000 0.02289 -0.31477 46 4 C 1S -0.01154 -0.01661 -0.03860 0.00000 0.00000 47 2S 0.33059 -0.26103 -0.60985 -0.00001 0.00000 48 2PX 0.24227 0.08177 -0.21937 -0.00001 0.00000 49 2PY -0.17904 0.23742 0.04411 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00042 0.04581 51 3S 0.81169 0.33089 1.72504 0.00004 0.00000 52 3PX 0.19254 0.26342 0.53719 0.00001 0.00000 53 3PY -0.28806 -0.17032 -0.88880 -0.00002 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00554 0.47569 55 4XX -0.02993 -0.19486 0.30213 0.00001 0.00000 56 4YY 0.00991 0.39716 0.07092 0.00000 0.00000 57 4ZZ 0.15069 -0.25844 -0.46263 -0.00001 0.00000 58 4XY 0.08604 0.04752 0.24506 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.23187 0.54946 60 4YZ 0.00000 0.00000 -0.00001 0.29056 -0.46255 61 5 C 1S 0.00511 0.01083 -0.02721 0.00000 0.00000 62 2S -0.12824 0.46217 -0.47225 -0.00001 0.00000 63 2PX -0.07204 0.10714 0.20665 0.00001 0.00000 64 2PY 0.18628 -0.27877 0.18890 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.04124 -0.03561 66 3S -1.06963 -0.67821 -0.13954 -0.00001 0.00000 67 3PX 0.30218 0.36523 -0.05760 0.00000 0.00000 68 3PY 0.51880 0.43547 -0.08791 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00001 -0.27345 -0.39981 70 4XX -0.26305 -0.07331 0.32655 0.00001 0.00000 71 4YY 0.32652 -0.11912 0.06102 0.00000 0.00000 72 4ZZ -0.13090 0.27914 -0.52086 -0.00001 0.00000 73 4XY -0.36271 -0.11673 0.02309 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.01244 0.28702 75 4YZ 0.00000 0.00000 -0.00001 0.51160 0.50434 76 6 C 1S -0.00839 0.01816 -0.00303 0.00000 0.00000 77 2S -0.37725 0.13805 0.05034 0.00000 0.00000 78 2PX 0.20058 0.00443 0.01689 0.00000 0.00000 79 2PY -0.00698 -0.06311 -0.33026 -0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.03222 -0.01190 81 3S 1.59578 0.40573 0.91520 0.00002 -0.00001 82 3PX -1.33446 0.07960 -0.59454 -0.00002 0.00000 83 3PY -0.00295 -0.32364 -0.18091 0.00000 0.00001 84 3PZ 0.00000 0.00000 -0.00001 0.26896 0.25722 85 4XX 0.31436 -0.07200 0.04002 0.00000 0.00000 86 4YY -0.27950 -0.16728 -0.08291 0.00000 0.00000 87 4ZZ -0.08804 0.26052 0.08916 0.00000 0.00000 88 4XY -0.28903 0.34872 -0.10912 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00001 -0.52157 -0.25486 90 4YZ 0.00000 0.00000 0.00000 -0.00659 0.07284 91 7 H 1S 0.03537 0.06999 0.03579 0.00000 0.00000 92 2S 0.37872 0.05168 0.12042 0.00000 0.00000 93 8 Cl 1S -0.00240 -0.00020 0.00063 0.00000 0.00000 94 2S 0.02213 0.02279 -0.01457 0.00000 0.00000 95 2PX 0.01798 0.01323 -0.00523 0.00000 0.00000 96 2PY 0.01215 0.00235 -0.01483 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00711 0.00519 98 3S -0.02384 0.04551 -0.01179 0.00000 0.00000 99 3PX -0.07224 -0.03166 0.01260 0.00000 0.00000 100 3PY -0.04392 -0.00563 0.05822 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.01770 -0.00922 102 4S -0.33901 -0.14315 0.12708 0.00000 0.00000 103 4PX -0.20274 -0.10147 0.06309 0.00000 0.00000 104 4PY 0.01734 -0.05948 0.07154 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 -0.02694 0.02693 106 5XX -0.06305 -0.08995 -0.00087 0.00000 0.00000 107 5YY 0.04335 0.04911 0.00717 0.00000 0.00000 108 5ZZ 0.08446 0.09163 -0.04645 0.00000 0.00000 109 5XY -0.06675 -0.04786 0.09843 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.06222 -0.05314 111 5YZ 0.00000 0.00000 0.00000 0.02080 -0.01595 112 9 H 1S 0.11753 -0.01361 0.04635 0.00000 0.00000 113 2S 0.06330 0.11424 0.22325 0.00001 0.00000 114 10 H 1S -0.17577 0.11111 -0.06475 0.00000 0.00000 115 2S -0.09201 -0.13977 0.08749 0.00000 0.00000 116 11 H 1S -0.00501 -0.09249 0.07850 0.00000 0.00000 117 2S 0.32824 -0.04599 0.11934 0.00000 0.00000 118 12 O 1S 0.00376 0.01884 0.02495 0.00000 0.00000 119 2S 0.34249 0.24192 0.33275 0.00001 0.00000 120 2PX -0.09008 -0.02171 -0.01473 0.00000 0.00000 121 2PY 0.08715 -0.03241 0.00833 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00163 -0.03622 123 3S -1.10402 -0.88978 -1.33518 -0.00003 0.00000 124 3PX 0.24547 0.28758 0.34958 0.00001 0.00000 125 3PY -0.20563 0.10997 -0.06874 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00624 0.15761 127 4XX 0.11229 -0.13785 0.20420 0.00000 0.00000 128 4YY 0.05051 0.09566 -0.12540 0.00000 0.00000 129 4ZZ -0.04146 0.16943 0.09057 0.00000 0.00000 130 4XY 0.02475 -0.14288 -0.09891 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.03473 -0.25597 132 4YZ 0.00000 0.00000 0.00000 0.04204 0.19595 133 13 H 1S 0.01323 0.22381 0.28150 0.00001 0.00000 134 2S 0.00139 0.02942 -0.10367 0.00000 0.00000 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.24921 2.29102 2.29334 2.39733 2.48392 1 1 C 1S 0.00467 0.00000 0.00000 0.01839 0.00000 2 2S 0.04233 0.00000 0.00000 0.35333 0.00000 3 2PX -0.09554 0.00000 0.00000 0.30329 0.00000 4 2PY -0.22627 0.00000 0.00000 -0.06321 0.00000 5 2PZ 0.00000 0.07962 -0.03624 0.00000 0.03734 6 3S -0.30272 -0.00001 -0.00001 -1.97659 0.00000 7 3PX -2.13210 0.00000 0.00001 1.96134 0.00000 8 3PY -2.84765 -0.00001 -0.00001 -1.81054 0.00001 9 3PZ 0.00000 0.04457 0.01291 0.00001 0.01421 10 4XX -0.11253 0.00000 0.00000 -0.12182 0.00000 11 4YY 0.08239 0.00000 0.00000 -0.05847 0.00000 12 4ZZ -0.00048 0.00000 0.00000 -0.04852 0.00001 13 4XY -0.03916 0.00000 0.00000 -0.19266 0.00000 14 4XZ 0.00000 0.12102 0.43018 0.00000 0.69144 15 4YZ 0.00000 0.26777 0.46946 -0.00001 -0.59571 16 2 C 1S 0.03159 0.00000 0.00000 -0.04739 0.00000 17 2S 0.48378 0.00000 0.00000 -0.41425 0.00000 18 2PX -0.18752 0.00000 0.00000 0.11068 0.00000 19 2PY 0.24442 0.00000 0.00000 -0.00419 0.00000 20 2PZ 0.00000 0.08965 0.06039 0.00000 0.05361 21 3S -2.32418 0.00001 0.00001 2.78052 -0.00001 22 3PX -1.82321 0.00000 0.00000 0.48075 0.00000 23 3PY -0.04964 0.00001 0.00001 1.47192 0.00000 24 3PZ -0.00001 0.09181 0.01072 0.00000 0.13157 25 4XX -0.22576 0.00000 0.00000 0.34569 0.00000 26 4YY 0.08141 0.00000 0.00000 0.05770 0.00000 27 4ZZ 0.24964 0.00000 0.00000 -0.38560 0.00000 28 4XY -0.21606 0.00000 0.00000 0.21924 0.00000 29 4XZ 0.00000 -0.32968 0.53271 0.00000 0.15920 30 4YZ 0.00000 0.28709 -0.03598 0.00000 0.32699 31 3 C 1S 0.02815 0.00000 0.00000 -0.00773 0.00000 32 2S -0.07004 0.00000 0.00000 0.11975 0.00000 33 2PX -0.06009 0.00000 0.00000 0.00005 0.00000 34 2PY -0.05397 0.00000 0.00000 0.17008 0.00000 35 2PZ 0.00000 -0.00648 0.08938 0.00000 -0.01303 36 3S -0.56406 -0.00001 -0.00001 -0.79741 0.00001 37 3PX -0.47545 -0.00001 0.00000 -0.45910 0.00000 38 3PY 0.21093 0.00000 0.00000 0.53149 0.00000 39 3PZ 0.00000 -0.01428 0.10921 0.00000 -0.11934 40 4XX 0.10636 0.00000 0.00000 -0.08693 0.00000 41 4YY -0.37121 0.00000 0.00000 0.16410 0.00000 42 4ZZ 0.30091 0.00000 0.00000 -0.08787 0.00000 43 4XY 0.30767 0.00000 0.00000 -0.00801 0.00000 44 4XZ 0.00000 -0.23812 0.14469 0.00000 -0.18324 45 4YZ 0.00000 0.67052 0.09903 0.00000 0.00421 46 4 C 1S 0.00284 0.00000 0.00000 0.02605 0.00000 47 2S 0.03373 0.00000 0.00000 0.08311 0.00000 48 2PX -0.16444 0.00000 0.00000 0.02709 0.00000 49 2PY -0.21158 0.00000 0.00000 0.08096 0.00000 50 2PZ 0.00000 -0.09359 0.04335 0.00000 0.01468 51 3S 0.07438 0.00000 0.00000 -0.35212 0.00000 52 3PX -0.05287 0.00000 0.00000 0.16467 0.00000 53 3PY -0.09171 0.00000 0.00000 0.20527 0.00000 54 3PZ 0.00000 -0.07289 0.01054 0.00000 0.10353 55 4XX -0.23273 0.00000 0.00000 -0.04891 0.00000 56 4YY 0.19536 0.00000 0.00000 -0.21362 0.00000 57 4ZZ 0.04703 0.00000 0.00000 0.28051 0.00000 58 4XY -0.04847 0.00000 0.00000 -0.13072 0.00000 59 4XZ 0.00000 0.07626 0.43901 0.00000 0.13271 60 4YZ 0.00000 0.36152 0.39206 0.00000 -0.04948 61 5 C 1S -0.03276 0.00000 0.00000 0.00305 0.00000 62 2S 0.00574 0.00000 0.00000 0.01890 0.00000 63 2PX -0.14228 0.00000 0.00000 -0.20559 0.00000 64 2PY -0.07047 0.00000 0.00000 0.08712 0.00000 65 2PZ 0.00000 -0.08146 -0.04602 0.00000 -0.01833 66 3S 0.39898 -0.00001 0.00000 -1.09348 0.00000 67 3PX 0.32628 0.00000 0.00000 -0.12209 0.00000 68 3PY -0.02388 0.00000 0.00000 0.50853 0.00000 69 3PZ 0.00000 -0.08672 -0.00412 0.00000 -0.12267 70 4XX 0.38438 0.00000 0.00000 -0.04704 0.00000 71 4YY -0.10416 0.00000 0.00000 0.04136 0.00000 72 4ZZ -0.32528 0.00000 0.00000 -0.02291 0.00000 73 4XY -0.24308 0.00000 0.00000 0.10889 0.00000 74 4XZ 0.00000 -0.34711 0.57726 0.00000 0.06274 75 4YZ 0.00000 0.24401 -0.09587 0.00000 0.16901 76 6 C 1S -0.04973 0.00000 0.00000 -0.03028 0.00000 77 2S -0.65473 0.00000 0.00000 -0.26189 0.00000 78 2PX 0.26341 0.00000 0.00000 -0.04878 0.00000 79 2PY -0.20824 0.00000 0.00000 -0.02808 0.00000 80 2PZ 0.00000 0.01192 -0.11206 0.00000 0.03743 81 3S 3.22077 0.00001 0.00001 2.34343 0.00000 82 3PX -0.36532 -0.00001 -0.00001 -1.41215 0.00000 83 3PY -1.92957 0.00000 0.00000 -0.34805 0.00000 84 3PZ 0.00001 0.04261 -0.13457 0.00000 0.12814 85 4XX -0.01721 0.00000 0.00000 0.06404 0.00000 86 4YY 0.38035 0.00000 0.00000 0.21132 0.00000 87 4ZZ -0.45691 0.00000 0.00000 -0.22539 0.00000 88 4XY 0.21391 0.00000 0.00000 -0.06406 0.00000 89 4XZ 0.00000 -0.26155 0.25610 0.00000 -0.27989 90 4YZ 0.00000 0.59823 0.13363 0.00000 -0.20328 91 7 H 1S 0.10602 0.00000 0.00000 -0.03831 0.00000 92 2S -0.05561 0.00000 0.00000 0.33299 0.00000 93 8 Cl 1S -0.00141 0.00000 0.00000 -0.00032 0.00000 94 2S 0.02891 0.00000 0.00000 -0.01031 0.00000 95 2PX 0.01824 0.00000 0.00000 -0.00668 0.00000 96 2PY 0.00669 0.00000 0.00000 0.00432 0.00000 97 2PZ 0.00000 -0.00004 -0.00004 0.00000 0.00232 98 3S 0.01533 0.00000 0.00000 -0.03083 0.00000 99 3PX -0.05750 0.00000 0.00000 0.01965 0.00000 100 3PY -0.02967 0.00000 0.00000 -0.02019 0.00000 101 3PZ 0.00000 0.00047 -0.00125 0.00000 -0.00568 102 4S -0.36575 0.00000 0.00000 0.10803 0.00000 103 4PX -0.20695 0.00000 0.00000 0.08898 0.00000 104 4PY -0.03199 0.00000 0.00000 -0.04370 0.00000 105 4PZ 0.00000 0.00071 -0.01440 0.00000 0.01133 106 5XX -0.08219 0.00000 0.00000 0.05503 0.00000 107 5YY 0.07323 0.00000 0.00000 -0.04706 0.00000 108 5ZZ 0.09806 0.00000 0.00000 -0.03276 0.00000 109 5XY -0.03237 0.00000 0.00000 -0.02491 0.00000 110 5XZ 0.00000 0.00584 0.00271 0.00000 -0.01627 111 5YZ 0.00000 -0.02027 -0.00093 0.00000 -0.00683 112 9 H 1S -0.00735 0.00000 0.00000 0.03697 0.00000 113 2S 0.01036 0.00000 0.00000 -0.00422 0.00000 114 10 H 1S 0.08296 0.00000 0.00000 -0.06075 0.00000 115 2S -0.01060 0.00000 0.00000 -0.05854 0.00000 116 11 H 1S -0.15755 0.00000 0.00000 0.05968 0.00000 117 2S 0.13721 0.00000 0.00000 0.27750 0.00000 118 12 O 1S 0.00946 0.00000 0.00000 0.04719 0.00000 119 2S 0.23778 0.00000 0.00001 0.84764 0.00000 120 2PX -0.10111 0.00000 0.00000 -0.08500 0.00000 121 2PY -0.07806 0.00000 0.00000 0.01334 0.00000 122 2PZ 0.00000 0.00165 -0.00201 0.00000 0.03330 123 3S -0.58436 -0.00001 -0.00002 -2.74642 0.00001 124 3PX 0.61244 0.00000 0.00001 0.93051 0.00000 125 3PY 0.64523 0.00000 0.00000 0.13188 0.00000 126 3PZ 0.00000 -0.01277 -0.00224 0.00000 -0.27193 127 4XX -0.52524 0.00000 0.00000 0.17010 0.00000 128 4YY 0.30212 0.00000 -0.00001 -0.69852 0.00000 129 4ZZ 0.28791 0.00000 0.00001 0.77363 0.00000 130 4XY -0.24095 0.00000 0.00000 -0.31506 0.00001 131 4XZ 0.00000 -0.04226 -0.11207 0.00001 0.55876 132 4YZ 0.00000 -0.05580 -0.11854 0.00001 -0.45486 133 13 H 1S 0.27769 0.00000 0.00001 1.11551 -0.00001 134 2S 0.09522 0.00000 0.00000 -0.14797 0.00000 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.51740 2.55354 2.63995 2.64022 2.68572 1 1 C 1S 0.05763 0.02823 -0.04923 -0.00003 0.00828 2 2S 0.43444 0.46250 0.47097 0.00026 0.61022 3 2PX 0.21378 0.19474 0.37476 0.00021 -0.09797 4 2PY -0.22579 -0.16899 -0.01969 -0.00001 -0.43613 5 2PZ 0.00000 0.00000 0.00000 -0.00507 0.00000 6 3S -2.01584 -1.91147 -0.10277 -0.00007 -2.38773 7 3PX 0.88713 2.22213 1.60240 0.00089 0.68595 8 3PY -1.05137 0.01396 -0.41862 -0.00024 -2.69928 9 3PZ 0.00000 0.00001 0.00001 -0.01106 0.00001 10 4XX -0.08726 -0.21538 -0.02144 -0.00001 0.40124 11 4YY -0.32064 0.05858 0.33906 0.00018 -0.36383 12 4ZZ 0.42491 0.13434 -0.48527 -0.00027 -0.06994 13 4XY 0.13218 0.07782 0.17878 0.00010 -0.03267 14 4XZ 0.00000 0.00000 0.00022 -0.40347 0.00000 15 4YZ 0.00000 0.00000 0.00021 -0.38391 0.00000 16 2 C 1S 0.00644 -0.07738 -0.01389 -0.00001 0.02276 17 2S 0.04934 -0.49240 -0.14082 -0.00008 -0.18003 18 2PX 0.19461 -0.04960 -0.22552 -0.00012 -0.08472 19 2PY -0.05228 0.06101 0.09406 0.00005 -0.09828 20 2PZ 0.00000 0.00000 0.00000 -0.00509 0.00000 21 3S -0.05770 4.60760 1.92010 0.00106 0.86056 22 3PX 0.46998 0.66246 0.62903 0.00035 -0.48885 23 3PY -0.15300 2.05927 1.15102 0.00064 1.40434 24 3PZ 0.00000 0.00000 0.00000 0.00432 0.00000 25 4XX 0.08949 -0.04155 0.05185 0.00003 -0.62613 26 4YY -0.14911 0.63919 0.06365 0.00004 0.47495 27 4ZZ 0.04939 -0.55146 -0.05583 -0.00003 0.19989 28 4XY 0.43168 0.11239 0.13958 0.00007 -0.12654 29 4XZ 0.00000 0.00000 0.00029 -0.53366 0.00000 30 4YZ 0.00000 0.00000 -0.00006 0.10817 0.00000 31 3 C 1S -0.05923 0.05096 0.06313 0.00003 0.01040 32 2S -0.24826 0.24896 0.20689 0.00011 0.20355 33 2PX 0.12904 -0.09916 0.00710 0.00000 -0.06934 34 2PY 0.00180 -0.05435 -0.17561 -0.00010 -0.17184 35 2PZ 0.00000 0.00000 0.00000 0.00258 0.00000 36 3S 2.38825 -2.92891 -3.29192 -0.00182 -3.20241 37 3PX 1.02251 -1.61046 -1.35226 -0.00075 -1.14652 38 3PY 0.72095 0.11793 -1.18177 -0.00065 -0.83313 39 3PZ 0.00000 -0.00001 0.00000 -0.00171 0.00000 40 4XX 0.33610 -0.39320 0.11739 0.00006 -0.35262 41 4YY 0.18584 -0.02858 -0.42657 -0.00023 0.17956 42 4ZZ -0.45713 0.34335 0.39698 0.00022 -0.00054 43 4XY 0.18207 0.07144 0.11171 0.00006 -0.28501 44 4XZ 0.00000 0.00000 0.00009 -0.15851 0.00000 45 4YZ 0.00000 0.00000 -0.00028 0.50995 0.00000 46 4 C 1S 0.04679 0.00896 -0.09827 -0.00005 -0.05683 47 2S 0.23435 0.00704 -0.32444 -0.00018 -0.47733 48 2PX 0.04854 -0.14393 0.10981 0.00006 0.07632 49 2PY 0.12202 -0.11823 -0.14367 -0.00008 0.11222 50 2PZ 0.00000 0.00000 0.00000 0.00026 0.00000 51 3S -2.11575 0.01412 4.52905 0.00251 4.03178 52 3PX -0.50340 -0.12142 1.75407 0.00097 1.54234 53 3PY 0.96299 -0.60182 -1.45886 -0.00081 -1.85275 54 3PZ 0.00000 0.00000 0.00001 0.00013 0.00001 55 4XX -0.03889 -0.45345 0.50642 0.00028 -0.03083 56 4YY -0.38202 0.33269 0.12675 0.00007 0.34673 57 4ZZ 0.38443 0.11295 -0.65075 -0.00036 -0.31909 58 4XY 0.34838 0.12546 0.39120 0.00021 -0.18597 59 4XZ 0.00000 0.00000 -0.00020 0.36780 0.00000 60 4YZ 0.00000 0.00000 -0.00022 0.40591 0.00000 61 5 C 1S 0.00527 -0.05747 0.04730 0.00003 0.08621 62 2S -0.01440 -0.15954 0.17706 0.00010 0.40486 63 2PX -0.02615 0.03876 0.47618 0.00026 -0.28330 64 2PY 0.02495 -0.12691 0.02491 0.00001 0.18590 65 2PZ 0.00000 0.00000 0.00000 0.00430 0.00000 66 3S -0.10869 1.42277 -3.19030 -0.00178 -5.07333 67 3PX -0.40138 -0.19563 0.76809 0.00042 0.07173 68 3PY 0.10344 -0.67124 1.38515 0.00077 2.94206 69 3PZ 0.00000 0.00000 -0.00001 0.00910 -0.00001 70 4XX 0.05306 0.07910 -0.24628 -0.00014 -0.29309 71 4YY -0.10067 0.47963 -0.10436 -0.00006 -0.22971 72 4ZZ 0.05637 -0.49283 0.29763 0.00017 0.52066 73 4XY 0.19949 0.11257 -0.27342 -0.00015 0.42618 74 4XZ 0.00000 0.00000 -0.00030 0.55089 -0.00001 75 4YZ 0.00000 0.00000 0.00007 -0.13519 0.00000 76 6 C 1S -0.05558 0.03673 0.02253 0.00001 -0.09949 77 2S -0.23835 0.14271 -0.22886 -0.00013 -0.34188 78 2PX -0.04093 0.05678 0.04522 0.00002 -0.29851 79 2PY -0.09271 -0.08704 0.26111 0.00014 0.10212 80 2PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 81 3S 2.12997 -1.12279 0.73085 0.00043 5.95364 82 3PX -0.88958 0.12199 -0.97286 -0.00055 -2.79848 83 3PY -0.59086 -0.01744 0.24727 0.00013 -0.83630 84 3PZ 0.00000 0.00000 0.00000 -0.01037 -0.00001 85 4XX 0.39135 -0.35854 0.38276 0.00021 0.23131 86 4YY 0.10862 0.06156 -0.50985 -0.00028 0.43338 87 4ZZ -0.48321 0.31187 0.17910 0.00010 -0.59167 88 4XY 0.35813 0.28695 0.20537 0.00011 -0.29225 89 4XZ 0.00000 0.00000 -0.00010 0.18956 0.00000 90 4YZ 0.00000 0.00000 0.00030 -0.53354 0.00000 91 7 H 1S -0.02723 -0.35298 0.00066 0.00000 -0.07478 92 2S 0.02079 0.59479 0.32995 0.00018 0.44327 93 8 Cl 1S -0.00868 0.00546 -0.00454 0.00000 0.00835 94 2S 0.03728 -0.02981 0.00072 0.00000 -0.03814 95 2PX 0.01996 -0.01428 0.01055 0.00001 -0.01834 96 2PY 0.00918 -0.00139 -0.00363 0.00000 -0.01045 97 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 98 3S -0.20576 0.11787 -0.14643 -0.00008 0.19926 99 3PX -0.06054 0.03626 -0.06193 -0.00003 0.05842 100 3PY -0.03361 -0.00431 0.00935 0.00001 0.03424 101 3PZ 0.00000 0.00000 0.00000 0.00069 0.00000 102 4S 0.23944 -0.22852 -0.10059 -0.00006 -0.19536 103 4PX 0.12263 -0.07089 -0.03553 -0.00002 -0.11079 104 4PY 0.00511 -0.11327 0.05927 0.00003 0.04481 105 4PZ 0.00000 0.00000 0.00000 0.00011 0.00000 106 5XX -0.01438 0.03764 -0.01087 -0.00001 -0.01221 107 5YY 0.10645 -0.10064 0.05707 0.00003 -0.09380 108 5ZZ 0.10576 -0.08223 0.00521 0.00000 -0.10092 109 5XY -0.06872 0.01530 0.03882 0.00002 0.10120 110 5XZ 0.00000 0.00000 0.00000 0.00625 0.00000 111 5YZ 0.00000 0.00000 0.00001 -0.01438 0.00000 112 9 H 1S 0.28143 0.16748 0.02523 0.00001 -0.07982 113 2S -0.33329 0.06447 0.46971 0.00026 0.57323 114 10 H 1S 0.02030 -0.29148 0.09574 0.00005 -0.03777 115 2S -0.00105 0.30896 -0.33978 -0.00019 -0.61303 116 11 H 1S -0.32415 0.17035 -0.13780 -0.00008 -0.00176 117 2S 0.33885 -0.02580 0.27766 0.00016 0.62141 118 12 O 1S -0.01455 -0.00394 0.02291 0.00001 0.00692 119 2S 0.25559 0.31115 0.62463 0.00035 0.38356 120 2PX -0.09050 -0.03316 -0.07242 -0.00004 -0.04727 121 2PY 0.15068 0.13264 0.08083 0.00004 0.02561 122 2PZ 0.00000 0.00000 0.00000 0.00057 0.00000 123 3S -0.47279 -0.85595 -1.87280 -0.00104 -1.27127 124 3PX 0.17981 0.10047 0.66239 0.00037 0.60187 125 3PY -0.59295 -0.73830 -0.56527 -0.00031 -0.29571 126 3PZ 0.00000 0.00000 -0.00001 0.01933 0.00000 127 4XX -0.08962 -0.09899 -0.13274 -0.00007 -0.16093 128 4YY 0.14640 0.10352 -0.15164 -0.00008 -0.01258 129 4ZZ -0.08809 -0.00520 0.38649 0.00021 0.13795 130 4XY 0.35955 0.35059 0.30248 0.00017 0.32523 131 4XZ 0.00000 0.00000 -0.00002 0.03293 0.00000 132 4YZ 0.00000 0.00000 -0.00005 0.10549 0.00000 133 13 H 1S -0.35736 -0.27624 0.17938 0.00010 -0.02513 134 2S -0.17197 -0.08834 -0.09043 -0.00005 -0.12145 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.71475 2.74914 2.83388 2.94447 3.08835 1 1 C 1S 0.01201 -0.09299 0.00011 -0.12064 -0.01693 2 2S 0.39348 -0.37225 0.00287 0.22495 0.06414 3 2PX 0.13617 -0.33230 0.02190 0.45836 -0.21528 4 2PY 0.20409 0.16377 -0.07399 -0.36136 -0.32318 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.68252 5.44075 0.33135 6.66652 0.54481 7 3PX 1.58105 -2.72404 -0.79140 -0.83247 -0.70803 8 3PY -0.04756 0.85278 -0.71400 0.98989 -0.73484 9 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 10 4XX -0.15903 0.26503 -0.41563 0.35003 0.86204 11 4YY 0.24270 0.25088 0.44235 0.14042 -0.86350 12 4ZZ 0.05500 -0.50310 -0.00236 -0.71129 -0.09318 13 4XY -0.18636 0.42103 -0.12942 -0.71994 0.03464 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 -0.07164 0.08268 0.02103 0.07793 -0.00634 17 2S -0.10989 0.42751 0.22212 0.47175 -0.07850 18 2PX -0.13934 -0.32882 0.14942 0.11820 -0.42458 19 2PY 0.29167 0.01363 0.09930 -0.12121 0.02985 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 3.98762 -5.29552 -1.01058 -5.44352 0.38255 22 3PX -0.51021 -1.60817 -0.82518 -0.47373 -1.44708 23 3PY 1.64807 -2.53668 -0.43397 -2.82690 0.31692 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 4XX 0.29201 -0.53607 -0.19453 -0.09637 -0.20546 26 4YY 0.20452 0.14888 0.23449 -0.32305 0.15302 27 4ZZ -0.42283 0.43752 0.09934 0.36700 -0.02081 28 4XY -0.58521 -0.22082 0.22192 0.02954 -0.72632 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 0.03200 -0.05048 -0.04290 -0.08249 0.00424 32 2S 0.05895 -0.46079 0.17847 -0.42132 -0.08374 33 2PX -0.22677 0.02090 0.11396 0.05338 -0.14143 34 2PY 0.44504 -0.06963 0.22734 0.00036 0.32470 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.84961 4.11912 1.57815 5.59749 0.10427 37 3PX -1.48574 1.92486 0.42260 3.01320 -0.47531 38 3PY 1.56718 1.04416 1.46052 0.46885 1.58875 39 3PZ -0.00001 0.00000 0.00000 0.00001 0.00000 40 4XX -0.41497 0.10015 -0.41368 0.23589 -0.21700 41 4YY 0.21901 0.15773 0.67912 0.12152 0.19057 42 4ZZ 0.18001 -0.24300 -0.25143 -0.37278 0.02831 43 4XY 0.71185 0.40909 0.19977 -0.22821 0.49589 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 0.02887 0.04516 0.00616 0.06375 0.00605 47 2S -0.18405 0.29931 0.03849 0.37514 0.05828 48 2PX -0.21282 -0.02650 0.40702 -0.11081 0.14807 49 2PY 0.12991 0.15309 0.45960 0.00595 0.17811 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.98415 -4.06742 -0.44329 -5.07284 -0.62442 52 3PX 0.52125 -1.58698 0.97201 -2.52034 0.70851 53 3PY 0.25413 1.34098 1.48783 1.85772 1.19611 54 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 55 4XX 0.06515 -0.26380 0.74415 -0.24149 0.38683 56 4YY -0.33965 -0.10138 -0.78187 -0.06794 -0.42727 57 4ZZ 0.19029 0.23553 0.03811 0.27144 0.02384 58 4XY -0.21330 0.52351 0.01899 -0.21566 0.04797 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 -0.00397 -0.02261 0.02649 -0.07715 -0.01340 62 2S -0.07422 -0.37641 -0.11291 -0.42310 -0.03212 63 2PX -0.19763 -0.05723 0.21330 -0.10522 0.33553 64 2PY 0.17237 0.03512 0.11565 -0.08155 -0.13021 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -1.01411 3.32209 -0.75050 5.47699 0.82904 67 3PX -0.72648 -0.87816 1.35578 -0.77399 1.30750 68 3PY 0.16548 -1.60216 -0.07914 -2.99801 -0.76830 69 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 70 4XX 0.37584 -0.14846 -0.56631 0.31279 -0.08798 71 4YY -0.46839 0.30060 0.36012 0.07459 0.19523 72 4ZZ -0.03579 -0.09615 0.15421 -0.34840 -0.06356 73 4XY 0.30105 0.57725 -0.45057 -0.06995 -0.51728 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00346 0.04060 -0.00849 0.06707 0.01401 77 2S -0.00376 0.31781 -0.15472 0.45795 0.11074 78 2PX -0.06945 -0.12529 0.14134 0.07032 0.07043 79 2PY 0.10531 0.37233 0.06868 -0.07242 -0.42341 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.56822 -2.88616 0.20966 -5.16567 -0.97619 82 3PX -0.79166 1.95461 0.08696 2.65121 0.81309 83 3PY 1.01787 0.74388 -0.80692 0.99422 -1.23195 84 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 85 4XX 0.50625 0.01180 -0.30390 -0.20860 -0.30672 86 4YY -0.45753 -0.19720 0.17322 -0.13626 0.33554 87 4ZZ -0.01867 0.21386 -0.02623 0.30047 0.04952 88 4XY -0.42524 -0.29482 -0.18828 -0.05117 0.66203 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00353 -0.07134 -0.13937 0.07092 0.02866 92 2S 0.25780 -0.58389 -0.06181 -0.63191 -0.05500 93 8 Cl 1S -0.00041 -0.00187 0.00313 0.00245 -0.00129 94 2S 0.00066 0.03801 -0.02496 0.01251 0.01028 95 2PX 0.00044 0.01114 -0.01611 -0.00492 0.00125 96 2PY 0.00959 0.00187 -0.00027 -0.00359 0.00904 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.01248 0.00898 0.05868 0.10453 -0.02687 99 3PX -0.00258 -0.00140 0.06895 0.05722 0.00569 100 3PY -0.05914 -0.00781 -0.02002 0.03470 -0.05560 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S -0.16563 0.10308 0.30763 0.37665 -0.04355 103 4PX -0.03438 -0.00210 0.15413 0.13635 -0.01806 104 4PY -0.14226 0.03252 0.05763 0.06127 -0.03214 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.01755 -0.07000 0.01058 -0.02319 0.00024 107 5YY -0.01926 0.10326 -0.04464 0.01103 0.02260 108 5ZZ 0.00823 0.10844 -0.08279 0.02398 0.03129 109 5XY -0.03524 -0.00746 0.05770 -0.01895 -0.01387 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.02594 0.28423 -0.02539 -0.13333 0.00274 113 2S 0.11386 -0.58860 -0.06390 -0.68728 -0.04797 114 10 H 1S 0.20707 -0.21213 -0.06818 0.06269 0.02172 115 2S -0.04978 0.43761 -0.03597 0.67966 0.11064 116 11 H 1S -0.08882 -0.01369 0.16981 0.02597 -0.02192 117 2S 0.16888 -0.48970 -0.07724 -0.64153 -0.05409 118 12 O 1S -0.00432 0.00675 -0.00139 0.05046 0.00369 119 2S 0.10025 -0.00659 0.04837 0.58332 0.05886 120 2PX 0.04202 -0.05914 -0.01270 0.08241 0.03521 121 2PY 0.00734 -0.04834 -0.01542 -0.02285 0.00477 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.50569 0.22967 -0.07775 -1.98506 -0.20539 124 3PX 0.03855 0.15084 0.22238 1.02314 -0.00639 125 3PY -0.34525 0.54207 0.13977 -1.07115 -0.24496 126 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 127 4XX -0.09073 0.04952 -0.36439 -0.37332 0.30995 128 4YY 0.07519 -0.12430 0.32323 -0.02675 -0.37106 129 4ZZ -0.08114 0.15584 0.01288 0.45345 0.03640 130 4XY 0.25938 -0.28752 0.02039 0.89055 0.14224 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S -0.18546 0.36049 -0.07178 -0.12027 0.01995 134 2S 0.05335 0.14223 0.04600 -0.11423 -0.04223 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.37593 3.92435 4.05094 4.09439 4.16186 1 1 C 1S -0.04772 0.13040 -0.06883 -0.04079 -0.20194 2 2S -0.22860 -1.29966 0.59567 0.26508 1.01692 3 2PX -0.16487 0.05658 -0.09632 0.06164 -0.09781 4 2PY 0.16189 -0.06074 0.00101 0.13849 0.05904 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 3.29408 -0.37614 -0.70109 0.11499 0.05047 7 3PX -1.53057 -2.24719 0.28623 -0.23262 -1.58071 8 3PY 1.27520 2.35346 -0.04353 0.13020 1.46177 9 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 10 4XX 0.05720 0.73632 -0.26084 -0.23978 -0.67914 11 4YY 0.18454 0.64201 -0.33475 -0.03863 -0.66311 12 4ZZ -0.18578 0.64096 -0.26622 -0.14469 -0.69830 13 4XY 0.76933 -0.07201 0.04494 0.03743 0.17895 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 0.06630 0.06757 -0.22230 0.13381 -0.23985 17 2S 0.01757 -0.18250 1.39384 -0.74642 1.60668 18 2PX -0.05359 -0.10246 -0.10994 0.07061 0.07593 19 2PY -0.09852 -0.00499 0.07410 0.03152 -0.06808 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -3.43392 -1.83128 1.10951 -0.61565 -0.07546 22 3PX -0.39941 0.35523 0.28498 -0.07857 0.02800 23 3PY -1.89743 -1.53989 0.37835 -0.26428 -0.82125 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.58972 0.14715 -0.72938 0.49699 -0.99675 26 4YY 0.40581 0.10535 -0.81302 0.47612 -1.02100 27 4ZZ 0.28497 0.27605 -0.85342 0.52313 -0.91708 28 4XY 0.28127 -0.08459 -0.10912 0.04100 0.07598 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 -0.08645 -0.03936 -0.32118 0.10814 0.06778 32 2S 0.10952 0.18016 2.10294 -0.58654 -0.35698 33 2PX 0.05833 0.03845 0.02947 0.02132 0.12746 34 2PY 0.02299 0.01858 0.00056 0.11836 -0.18473 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 3.75476 1.53973 0.30757 -0.28683 0.45725 37 3PX 1.68500 0.51728 -0.60888 0.05993 0.16390 38 3PY 0.61275 -0.36527 -0.21384 -0.07816 -0.00266 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.37901 -0.11552 -1.17372 0.33206 0.29630 41 4YY 0.45513 -0.14225 -1.30413 0.50469 0.22944 42 4ZZ -0.38216 -0.13324 -1.25720 0.42370 0.27466 43 4XY -0.33382 0.00552 0.04766 0.02796 -0.16069 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 0.06688 -0.04266 -0.20205 -0.14515 0.25466 47 2S 0.07385 0.37709 1.27800 0.97294 -1.43987 48 2PX -0.09220 0.00569 -0.04169 0.12947 0.08211 49 2PY 0.05598 -0.01798 -0.13055 0.11891 -0.04452 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -3.56110 -0.45724 1.03529 0.20038 -1.29106 52 3PX -1.42743 -0.44609 0.43741 -0.20197 -0.39554 53 3PY 1.42758 0.16055 -0.20782 -0.02450 0.20664 54 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 55 4XX -0.04778 -0.20301 -0.76915 -0.44667 0.96676 56 4YY -0.17220 -0.17748 -0.61666 -0.67091 0.95173 57 4ZZ 0.29003 -0.17570 -0.77524 -0.56379 0.98205 58 4XY -0.62793 -0.00818 0.08674 0.01682 -0.01186 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 -0.07295 -0.02647 -0.06760 -0.32732 0.02307 62 2S -0.00037 0.15835 0.60466 2.06209 -0.08254 63 2PX 0.00179 -0.01966 -0.06064 0.04685 0.18165 64 2PY -0.10131 -0.02652 -0.03065 -0.01174 -0.08463 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 3.65977 1.26550 -0.58541 1.07108 0.68085 67 3PX -0.33427 -0.09189 0.16736 -0.08281 -0.16652 68 3PY -1.92136 -0.44295 0.38879 -0.13206 -0.16134 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.62389 -0.09798 -0.26602 -1.20810 0.03792 71 4YY -0.45771 -0.11461 -0.30904 -1.23256 0.09633 72 4ZZ -0.31491 -0.08484 -0.26710 -1.26834 0.10304 73 4XY -0.29979 0.03523 0.04195 -0.04172 -0.12785 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.07299 0.10108 -0.03591 -0.26212 -0.19061 77 2S -0.00567 -0.37512 0.25994 1.71202 1.32001 78 2PX 0.11287 -0.01811 -0.05370 -0.04262 0.04518 79 2PY 0.02869 0.06827 -0.01281 0.10566 -0.05917 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -3.53193 -1.84182 0.42548 0.43644 -0.22928 82 3PX 1.93736 1.36210 -0.20461 0.15075 0.78151 83 3PY 0.47106 0.35172 -0.03470 -0.01995 0.17083 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.39709 0.25736 -0.14005 -0.96727 -0.83084 86 4YY -0.57708 0.25247 -0.07425 -1.01884 -0.77112 87 4ZZ 0.31369 0.40945 -0.12866 -1.01928 -0.72653 88 4XY 0.42247 -0.08733 -0.02971 -0.07869 0.04218 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.24280 -0.09049 0.13260 -0.06942 0.04025 92 2S -0.32988 -0.29655 -0.05090 0.00912 -0.42493 93 8 Cl 1S 0.01707 0.00391 0.05091 -0.01832 -0.01504 94 2S -0.06427 -0.01304 -0.23556 0.08617 0.07342 95 2PX -0.02163 0.00193 -0.00405 0.00183 0.00199 96 2PY -0.00690 -0.00160 -0.00156 0.00068 -0.00070 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.50318 0.12990 1.59998 -0.57612 -0.47255 99 3PX 0.09672 -0.01292 -0.02603 0.00467 -0.00086 100 3PY 0.03052 0.00841 -0.00742 0.00260 0.00416 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.18129 -0.07618 -0.35860 0.04754 -0.01863 103 4PX 0.05846 -0.06086 -0.19970 0.02865 -0.01648 104 4PY 0.01490 0.00440 -0.06680 0.00811 0.00336 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX -0.11900 -0.06499 -0.67513 0.24724 0.19883 107 5YY -0.20562 -0.03410 -0.70663 0.25486 0.22318 108 5ZZ -0.20202 -0.04464 -0.72053 0.26453 0.22307 109 5XY 0.03486 0.00152 0.01377 -0.00658 0.00191 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.24155 -0.00115 0.13153 0.05323 -0.12014 113 2S -0.34806 -0.14678 -0.02069 -0.15410 0.07433 114 10 H 1S 0.25561 0.01101 0.02616 0.14005 -0.00487 115 2S 0.28431 0.01866 -0.15896 -0.21738 -0.00534 116 11 H 1S -0.27368 -0.05703 0.03673 0.10744 0.04608 117 2S -0.31029 -0.38621 -0.00252 -0.23685 -0.41939 118 12 O 1S -0.00282 -0.52015 -0.00739 -0.03015 -0.23194 119 2S -0.02525 -0.46628 -0.01333 -0.03282 -0.36254 120 2PX -0.10352 0.22159 -0.01643 0.00066 0.03544 121 2PY 0.05984 -0.09912 0.01280 0.00880 -0.00985 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.46798 6.60486 0.09497 0.41260 3.48965 124 3PX -0.13504 -1.10182 -0.07379 -0.10143 -0.77084 125 3PY 0.25083 0.53424 0.04247 0.04496 0.52675 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.15241 -1.68696 0.01433 -0.06447 -0.61435 128 4YY -0.04180 -1.68603 -0.00309 -0.09194 -0.66473 129 4ZZ 0.03596 -1.76760 -0.03425 -0.10770 -0.80748 130 4XY -0.24752 -0.05216 -0.05314 -0.03491 -0.21136 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.13230 0.00461 -0.00213 -0.00064 -0.01061 134 2S 0.06453 -0.45277 -0.00740 -0.02556 -0.12478 131 132 133 134 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.25212 4.34634 4.40011 4.71003 1 1 C 1S 0.04009 0.07482 -0.29245 0.30761 2 2S -0.18506 -0.36399 1.56539 -1.39127 3 2PX 0.12623 -0.06895 -0.02418 -0.03257 4 2PY 0.10079 -0.11435 0.00342 0.03611 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S -0.69508 -0.30439 0.86237 -3.70428 7 3PX 0.24798 0.79125 -1.43097 2.26795 8 3PY -0.15757 -0.15302 1.37445 -1.94023 9 3PZ 0.00000 0.00000 -0.00001 0.00001 10 4XX 0.04325 0.37708 -1.30632 1.41232 11 4YY 0.22959 0.19759 -1.26153 1.38328 12 4ZZ 0.14398 0.25606 -1.01178 0.99817 13 4XY -0.06177 -0.04993 0.06650 0.06530 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.20348 -0.15804 0.04330 -0.21512 17 2S -1.26245 0.86055 -0.19158 0.94190 18 2PX -0.06747 0.00664 0.18371 -0.07950 19 2PY 0.09364 -0.11456 -0.00628 -0.17026 20 2PZ 0.00000 0.00000 0.00000 0.00000 21 3S -0.59551 1.61185 -0.78619 4.11484 22 3PX 0.34671 0.19190 -0.00954 0.37979 23 3PY 0.09016 0.50592 -0.60597 1.98058 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 4XX 0.97081 -0.70907 0.26582 -1.13066 26 4YY 0.79314 -0.66484 0.08011 -0.78636 27 4ZZ 0.77979 -0.58007 0.17111 -0.72980 28 4XY -0.07752 0.06449 0.13043 0.05350 29 4XZ 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.08913 0.17794 0.21383 0.17314 32 2S 0.44628 -1.10104 -1.18859 -0.81699 33 2PX -0.09809 0.08604 0.10749 0.10593 34 2PY -0.00651 -0.06677 0.12883 0.03569 35 2PZ 0.00000 0.00000 0.00000 0.00000 36 3S 0.69976 -1.05984 -1.13264 -3.66182 37 3PX -0.09556 -0.23231 -0.17932 -1.25570 38 3PY -0.11404 0.12963 -0.42003 -0.28299 39 3PZ 0.00000 0.00000 0.00000 0.00000 40 4XX -0.27801 0.82144 0.83055 0.68790 41 4YY -0.61944 0.72298 1.02529 0.91338 42 4ZZ -0.33105 0.66143 0.79432 0.57246 43 4XY 0.15903 -0.03893 0.00776 -0.10143 44 4XZ 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.14765 0.09701 -0.22627 -0.18149 47 2S -0.93478 -0.57489 1.31965 0.77220 48 2PX -0.03382 0.13203 -0.09756 -0.11055 49 2PY -0.11117 0.08573 0.10921 0.10515 50 2PZ 0.00000 0.00000 0.00000 0.00000 51 3S -0.26768 -0.58702 1.92739 3.24725 52 3PX 0.31757 -0.07038 0.28882 1.12044 53 3PY 0.02197 0.02755 -0.31494 -0.97415 54 3PZ 0.00000 0.00000 0.00000 0.00001 55 4XX 0.59936 0.55059 -1.01688 -0.76815 56 4YY 0.68569 0.30767 -1.07873 -0.80206 57 4ZZ 0.56924 0.36498 -0.81889 -0.61307 58 4XY 0.09512 0.09642 -0.13787 -0.14362 59 4XZ 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.08867 -0.25390 0.16037 0.17435 62 2S -0.47624 1.45531 -0.83639 -0.82460 63 2PX 0.13883 -0.00335 -0.11376 -0.02040 64 2PY -0.05571 0.16978 -0.09187 -0.11425 65 2PZ 0.00000 0.00000 0.00000 0.00000 66 3S -1.00766 1.45350 -0.96195 -3.63928 67 3PX 0.01856 -0.00617 0.24889 0.23978 68 3PY 0.32068 -0.34993 0.27923 1.41593 69 3PZ 0.00000 0.00000 0.00000 0.00000 70 4XX 0.29711 -1.24440 0.77896 0.92499 71 4YY 0.39040 -1.00617 0.56871 0.68396 72 4ZZ 0.32866 -0.94335 0.59649 0.57723 73 4XY -0.09631 0.09057 0.04198 -0.08161 74 4XZ 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.20116 0.18528 0.06446 -0.21769 77 2S 1.13125 -1.09845 -0.33238 0.95649 78 2PX 0.09819 -0.13804 0.00263 0.15912 79 2PY 0.00730 0.09168 -0.16434 0.08199 80 2PZ 0.00000 0.00000 0.00000 0.00000 81 3S 1.34747 -1.17584 -0.85734 4.04298 82 3PX -0.45462 0.02955 0.51907 -1.96816 83 3PY -0.07973 0.00939 0.23506 -0.50259 84 3PZ 0.00000 0.00000 0.00000 0.00000 85 4XX -0.80226 0.80996 0.18197 -0.80106 86 4YY -0.83398 0.84973 0.37562 -1.12770 87 4ZZ -0.75937 0.68238 0.24775 -0.74258 88 4XY 0.03974 -0.13609 0.06675 0.10152 89 4XZ 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.02661 0.08021 -0.03531 0.11564 92 2S 0.22301 -0.04050 -0.15875 0.28861 93 8 Cl 1S 0.11779 0.08943 0.05497 0.01769 94 2S -0.56371 -0.42965 -0.26335 -0.09460 95 2PX 0.01438 0.01790 0.01606 0.00919 96 2PY 0.00442 0.00609 0.00394 0.00339 97 2PZ 0.00000 0.00000 0.00000 0.00000 98 3S 3.79207 2.91368 1.80706 0.58756 99 3PX -0.08686 -0.05707 -0.04623 -0.02340 100 3PY -0.02640 -0.02094 -0.00719 -0.00988 101 3PZ 0.00000 0.00000 0.00000 0.00000 102 4S 0.02152 0.22707 0.12382 0.04754 103 4PX 0.02243 0.14181 0.07020 0.05436 104 4PY 0.00904 0.02775 0.04461 0.00849 105 4PZ 0.00000 0.00000 0.00000 0.00000 106 5XX -1.72595 -1.35643 -0.86249 -0.30029 107 5YY -1.69977 -1.31429 -0.80790 -0.29250 108 5ZZ -1.72652 -1.30527 -0.79576 -0.27179 109 5XY -0.01062 -0.02292 -0.01403 -0.00687 110 5XZ 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.00840 -0.00572 0.07622 0.08522 113 2S 0.17943 0.06355 -0.15398 0.17384 114 10 H 1S -0.03745 0.08191 -0.05361 -0.06853 115 2S 0.01651 -0.12769 0.02294 -0.10217 116 11 H 1S 0.09058 -0.04072 -0.03942 0.11420 117 2S -0.05588 0.19707 -0.12807 0.30077 118 12 O 1S -0.00672 0.05867 -0.14661 0.09999 119 2S 0.00436 0.11824 -0.38772 0.37205 120 2PX 0.01602 -0.00012 -0.00294 0.01221 121 2PY -0.00279 0.00312 0.00948 -0.01247 122 2PZ 0.00000 0.00000 0.00000 0.00000 123 3S 0.02740 -0.95500 2.61208 -2.17296 124 3PX 0.00185 0.19748 -0.71587 0.59446 125 3PY -0.05880 -0.20883 0.52185 -0.45566 126 3PZ 0.00000 0.00000 0.00000 0.00000 127 4XX -0.03182 0.13862 -0.27398 0.13277 128 4YY -0.04585 0.15093 -0.31668 0.15411 129 4ZZ -0.02063 0.21417 -0.57191 0.41859 130 4XY 0.02965 0.07899 -0.24771 0.20246 131 4XZ 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 133 13 H 1S -0.00550 -0.00250 -0.05310 0.06795 134 2S -0.04273 0.02631 -0.02171 -0.03537 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05168 2 2S -0.06722 0.34832 3 2PX 0.01351 -0.02636 0.39617 4 2PY -0.01427 0.03139 0.05554 0.41299 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.34754 6 3S -0.15187 0.23527 -0.04403 0.05701 0.00000 7 3PX 0.04202 -0.04850 0.00849 0.02144 0.00000 8 3PY -0.02334 0.01778 0.00790 0.07236 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.19255 10 4XX -0.01544 -0.00477 -0.00514 -0.01569 0.00000 11 4YY -0.01568 -0.00438 0.00996 0.00973 0.00000 12 4ZZ -0.01008 -0.01816 -0.00306 0.00321 0.00000 13 4XY -0.00073 0.00072 -0.01776 0.01389 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00497 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00342 16 2 C 1S 0.01747 -0.03603 0.07465 0.02969 0.00000 17 2S -0.03683 0.06522 -0.14610 -0.06483 0.00000 18 2PX -0.07774 0.16528 -0.27988 -0.11906 0.00000 19 2PY -0.02424 0.04593 -0.09940 -0.01424 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.21748 21 3S 0.02749 -0.00886 -0.19260 -0.03833 0.00000 22 3PX -0.00840 0.03025 -0.10482 -0.08502 0.00000 23 3PY 0.01773 -0.00743 -0.03882 0.03731 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15353 25 4XX -0.00554 0.00967 -0.00441 -0.00597 0.00000 26 4YY 0.00202 -0.00498 0.00817 0.00902 0.00000 27 4ZZ 0.00162 -0.00425 0.00711 0.00194 0.00000 28 4XY -0.00358 0.00796 -0.00769 0.00575 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01261 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00376 31 3 C 1S -0.00451 0.01186 -0.01664 -0.00330 0.00000 32 2S 0.01166 -0.02748 0.04178 0.00807 0.00000 33 2PX 0.01180 -0.03185 0.02386 0.00305 0.00000 34 2PY -0.00864 0.02414 -0.02073 -0.00338 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02102 36 3S -0.01654 0.00324 0.04823 -0.03102 0.00000 37 3PX -0.00682 -0.00122 0.00331 -0.01864 0.00000 38 3PY -0.00752 0.01649 -0.03040 0.03793 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02949 40 4XX -0.00265 0.00576 -0.01203 -0.00367 0.00000 41 4YY 0.00116 -0.00229 0.00513 0.00165 0.00000 42 4ZZ -0.00007 0.00045 0.00012 -0.00027 0.00000 43 4XY -0.00006 0.00036 0.00031 -0.00011 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00644 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01079 46 4 C 1S -0.00323 0.00533 -0.00431 0.00645 0.00000 47 2S 0.00469 -0.01023 0.00937 -0.01261 0.00000 48 2PX 0.00721 -0.01694 0.00290 -0.02869 0.00000 49 2PY -0.00431 0.00929 -0.02464 -0.00534 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13398 51 3S 0.02778 -0.03677 0.02853 -0.05551 0.00000 52 3PX 0.01308 -0.01730 -0.00012 -0.01447 0.00000 53 3PY -0.01089 0.01419 -0.01689 0.00737 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11001 55 4XX 0.00015 -0.00053 -0.00124 -0.00172 0.00000 56 4YY -0.00010 0.00020 0.00145 0.00170 0.00000 57 4ZZ -0.00057 0.00065 0.00000 0.00036 0.00000 58 4XY -0.00023 0.00096 0.00054 0.00020 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00089 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 61 5 C 1S -0.00427 0.01160 0.00063 0.01208 0.00000 62 2S 0.01040 -0.02545 0.00079 -0.03375 0.00000 63 2PX 0.00745 -0.02150 -0.00630 -0.01812 0.00000 64 2PY -0.01570 0.04292 0.00607 0.04136 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00621 66 3S -0.00910 -0.01369 0.02806 -0.01352 0.00000 67 3PX 0.00839 -0.01811 0.01285 -0.02337 0.00000 68 3PY 0.00301 0.01078 0.00187 -0.00704 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01558 70 4XX 0.00129 -0.00278 -0.00122 -0.00554 0.00000 71 4YY -0.00244 0.00569 0.00211 0.01130 0.00000 72 4ZZ -0.00013 0.00056 0.00069 -0.00063 0.00000 73 4XY 0.00029 -0.00028 0.00002 -0.00284 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.01054 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00487 76 6 C 1S 0.01772 -0.03675 -0.02277 -0.07462 0.00000 77 2S -0.03656 0.06547 0.04908 0.15014 0.00000 78 2PX 0.01651 -0.02987 0.00447 -0.07389 0.00000 79 2PY 0.08146 -0.17754 -0.09439 -0.29896 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.21242 81 3S 0.00625 0.03293 0.07202 0.12404 0.00000 82 3PX -0.01457 0.00188 0.03881 -0.00300 0.00000 83 3PY 0.01239 -0.04031 -0.06328 -0.09988 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.14218 85 4XX 0.00284 -0.00701 -0.00677 -0.01106 0.00000 86 4YY -0.00646 0.01200 0.00529 0.00671 0.00000 87 4ZZ 0.00177 -0.00454 -0.00147 -0.00669 0.00000 88 4XY -0.00271 0.00637 -0.00743 0.00523 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00317 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01237 91 7 H 1S 0.01148 -0.02427 0.04536 0.02703 0.00000 92 2S 0.01867 -0.02977 0.07256 0.06466 0.00000 93 8 Cl 1S -0.00044 0.00119 -0.00220 -0.00086 0.00000 94 2S 0.00163 -0.00471 0.00916 0.00342 0.00000 95 2PX 0.00628 -0.01512 0.02322 0.00975 0.00000 96 2PY -0.00142 0.00150 -0.00250 -0.00155 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00224 98 3S -0.00532 0.01130 -0.02459 -0.00942 0.00000 99 3PX -0.01727 0.03828 -0.06457 -0.02541 0.00000 100 3PY 0.00364 -0.00474 0.00607 0.00312 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00452 102 4S -0.00118 0.00182 -0.01652 -0.00146 0.00000 103 4PX -0.00815 0.01827 -0.04170 -0.01243 0.00000 104 4PY 0.00315 -0.00606 0.00607 -0.00130 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00055 106 5XX -0.00018 0.00039 0.00049 0.00011 0.00000 107 5YY -0.00045 0.00078 -0.00105 0.00002 0.00000 108 5ZZ -0.00014 -0.00005 -0.00075 -0.00044 0.00000 109 5XY -0.00126 0.00297 -0.00375 -0.00137 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00248 111 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00303 112 9 H 1S -0.00080 0.00212 -0.00738 0.00305 0.00000 113 2S 0.00390 -0.00589 -0.00455 0.00301 0.00000 114 10 H 1S -0.00928 0.02296 0.00801 0.03273 0.00000 115 2S -0.01464 0.03278 0.00785 0.06265 0.00000 116 11 H 1S 0.01117 -0.02471 -0.01871 -0.04856 0.00000 117 2S 0.02062 -0.03598 -0.06419 -0.08168 0.00000 118 12 O 1S 0.00779 -0.00782 -0.02998 0.02911 0.00000 119 2S -0.01030 0.00908 0.07167 -0.06360 0.00000 120 2PX 0.06148 -0.12982 -0.22019 0.19047 0.00000 121 2PY -0.04795 0.09734 0.16457 -0.14111 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.08845 123 3S -0.01458 -0.01566 0.04749 -0.07820 0.00000 124 3PX 0.04062 -0.07722 -0.14155 0.11370 0.00000 125 3PY -0.02918 0.05118 0.09237 -0.07410 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.03492 127 4XX -0.00548 0.01180 0.00701 -0.01770 0.00000 128 4YY 0.00142 -0.00249 0.00116 0.01653 0.00000 129 4ZZ 0.00447 -0.00540 -0.00257 0.00437 0.00000 130 4XY 0.00611 -0.00989 -0.00671 0.00220 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01175 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00513 133 13 H 1S 0.01043 -0.02257 -0.01777 0.04455 0.00000 134 2S 0.00364 -0.00671 -0.00653 0.06162 0.00000 6 7 8 9 10 6 3S 0.20128 7 3PX -0.03947 0.03409 8 3PY 0.01765 -0.00165 0.02540 9 3PZ 0.00000 0.00000 0.00000 0.10713 10 4XX -0.00317 0.00121 -0.00162 0.00000 0.00224 11 4YY -0.00380 -0.00148 0.00172 0.00000 -0.00133 12 4ZZ -0.01031 0.00328 -0.00061 0.00000 0.00007 13 4XY 0.00128 0.00424 -0.00025 0.00000 -0.00053 14 4XZ 0.00000 0.00000 0.00000 -0.00279 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00196 0.00000 16 2 C 1S 0.00651 -0.00300 0.00124 0.00000 -0.00592 17 2S 0.02233 -0.01407 0.00002 0.00000 0.01041 18 2PX 0.12149 -0.00925 -0.02601 0.00000 0.00183 19 2PY 0.08236 -0.04477 0.02662 0.00000 0.00800 20 2PZ 0.00000 0.00000 0.00000 0.11839 0.00000 21 3S -0.03211 0.03997 0.00297 0.00000 0.01470 22 3PX 0.00689 0.00227 -0.01608 0.00000 0.00093 23 3PY 0.01633 0.00616 0.01358 0.00000 0.00287 24 3PZ 0.00000 0.00000 0.00000 0.08467 0.00000 25 4XX 0.00821 -0.00308 -0.00075 0.00000 0.00009 26 4YY -0.00671 0.00318 0.00147 0.00000 -0.00037 27 4ZZ -0.00185 0.00089 -0.00026 0.00000 -0.00037 28 4XY 0.00544 0.00038 0.00014 0.00000 -0.00050 29 4XZ 0.00000 0.00000 0.00000 0.00722 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00184 0.00000 31 3 C 1S 0.00366 0.00436 -0.01220 0.00000 -0.00135 32 2S -0.02222 -0.00073 0.02159 0.00000 0.00327 33 2PX -0.03603 -0.00646 0.02469 0.00000 0.00777 34 2PY -0.01751 0.04837 0.00240 0.00000 -0.00594 35 2PZ 0.00000 0.00000 0.00000 -0.02111 0.00000 36 3S -0.00016 -0.01484 0.01049 0.00000 -0.00036 37 3PX -0.00956 -0.01173 0.00085 0.00000 0.00096 38 3PY 0.00778 0.02664 0.01137 0.00000 -0.00014 39 3PZ 0.00000 0.00000 0.00000 -0.02196 0.00000 40 4XX 0.00525 -0.00227 -0.00092 0.00000 0.00016 41 4YY -0.00305 0.00105 -0.00074 0.00000 -0.00020 42 4ZZ 0.00070 0.00044 -0.00080 0.00000 -0.00014 43 4XY 0.00093 -0.00068 -0.00199 0.00000 -0.00040 44 4XZ 0.00000 0.00000 0.00000 0.00353 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00633 0.00000 46 4 C 1S 0.02579 -0.00981 0.01116 0.00000 -0.00004 47 2S -0.03429 0.01255 -0.01634 0.00000 -0.00020 48 2PX -0.04658 -0.01523 -0.02043 0.00000 0.00173 49 2PY 0.03566 -0.02712 -0.02245 0.00000 0.00250 50 2PZ 0.00000 0.00000 0.00000 -0.08543 0.00000 51 3S -0.05121 0.00511 -0.03089 0.00000 0.00124 52 3PX -0.01836 -0.00416 -0.00672 0.00000 0.00269 53 3PY 0.01959 -0.00488 -0.00532 0.00000 0.00145 54 3PZ 0.00000 0.00000 0.00000 -0.06821 0.00000 55 4XX 0.00020 -0.00216 -0.00108 0.00000 -0.00002 56 4YY 0.00078 0.00128 0.00193 0.00000 0.00011 57 4ZZ 0.00141 -0.00026 0.00035 0.00000 -0.00001 58 4XY -0.00021 0.00175 -0.00013 0.00000 -0.00021 59 4XZ 0.00000 0.00000 0.00000 0.00029 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00038 0.00000 61 5 C 1S -0.00301 0.00950 -0.00485 0.00000 0.00017 62 2S -0.01429 -0.01610 -0.00012 0.00000 -0.00005 63 2PX 0.01728 -0.00668 0.03065 0.00000 -0.00060 64 2PY 0.06187 0.04652 0.01448 0.00000 0.00072 65 2PZ 0.00000 0.00000 0.00000 -0.01070 0.00000 66 3S -0.00709 -0.01092 0.00822 0.00000 -0.00086 67 3PX -0.00403 -0.00205 0.00647 0.00000 0.00188 68 3PY 0.01671 0.01032 -0.00137 0.00000 0.00035 69 3PZ 0.00000 0.00000 0.00000 -0.01307 0.00000 70 4XX -0.00449 0.00028 -0.00256 0.00000 0.00034 71 4YY 0.00681 0.00104 0.00400 0.00000 -0.00055 72 4ZZ 0.00023 0.00049 -0.00054 0.00000 0.00006 73 4XY -0.00150 0.00213 -0.00084 0.00000 0.00017 74 4XZ 0.00000 0.00000 0.00000 0.00621 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00252 0.00000 76 6 C 1S 0.00040 0.00300 -0.00591 0.00000 0.00351 77 2S 0.03372 -0.01138 0.02994 0.00000 -0.00850 78 2PX -0.06230 0.05223 -0.03835 0.00000 0.00725 79 2PY -0.13825 -0.00432 -0.04747 0.00000 0.01423 80 2PZ 0.00000 0.00000 0.00000 0.11642 0.00000 81 3S 0.00274 -0.00825 0.00862 0.00000 -0.01133 82 3PX -0.01240 0.00978 -0.00256 0.00000 0.00136 83 3PY -0.02625 -0.00159 -0.01268 0.00000 0.00508 84 3PZ 0.00000 0.00000 0.00000 0.07879 0.00000 85 4XX -0.00820 0.00069 -0.00338 0.00000 0.00071 86 4YY 0.01019 -0.00084 0.00243 0.00000 -0.00035 87 4ZZ -0.00256 0.00072 -0.00138 0.00000 0.00035 88 4XY 0.00418 0.00108 0.00019 0.00000 -0.00004 89 4XZ 0.00000 0.00000 0.00000 -0.00153 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00702 0.00000 91 7 H 1S -0.05813 0.02752 -0.00651 0.00000 -0.00207 92 2S -0.05034 0.02911 0.00097 0.00000 -0.00549 93 8 Cl 1S -0.00384 0.00174 0.00021 0.00000 -0.00012 94 2S 0.01512 -0.00729 -0.00010 0.00000 0.00044 95 2PX -0.00473 0.00205 0.00893 0.00000 0.00184 96 2PY 0.02767 -0.01514 0.00356 0.00000 0.00007 97 2PZ 0.00000 0.00000 0.00000 0.00124 0.00000 98 3S 0.00133 -0.00242 -0.00458 0.00000 -0.00034 99 3PX 0.07954 -0.03932 -0.03414 0.00000 -0.00347 100 3PY -0.06376 0.04733 0.02147 0.00000 -0.00038 101 3PZ 0.00000 0.00000 0.00000 -0.00505 0.00000 102 4S -0.00902 0.00224 0.00035 0.00000 0.00058 103 4PX 0.03321 -0.01613 -0.01588 0.00000 -0.00102 104 4PY -0.03804 0.02259 0.01115 0.00000 0.00031 105 4PZ 0.00000 0.00000 0.00000 -0.00096 0.00000 106 5XX 0.00390 -0.00319 -0.00140 0.00000 -0.00017 107 5YY -0.00133 0.00209 0.00061 0.00000 -0.00008 108 5ZZ -0.00098 0.00048 0.00032 0.00000 0.00016 109 5XY 0.00166 0.00154 -0.00018 0.00000 -0.00038 110 5XZ 0.00000 0.00000 0.00000 -0.00203 0.00000 111 5YZ 0.00000 0.00000 0.00000 -0.00195 0.00000 112 9 H 1S 0.01922 -0.00455 -0.00458 0.00000 0.00073 113 2S 0.01666 -0.01057 0.00279 0.00000 0.00148 114 10 H 1S 0.04190 0.02198 0.01923 0.00000 -0.00092 115 2S 0.04484 0.02352 0.02340 0.00000 -0.00216 116 11 H 1S -0.05128 0.02350 -0.02317 0.00000 0.00419 117 2S -0.05150 0.02296 -0.02858 0.00000 0.00716 118 12 O 1S 0.01490 0.00172 -0.01173 0.00000 -0.00533 119 2S -0.04024 -0.01801 0.03584 0.00000 0.01169 120 2PX -0.05326 0.07749 0.03356 0.00000 0.01447 121 2PY 0.07107 0.01656 -0.02848 0.00000 0.01974 122 2PZ 0.00000 0.00000 0.00000 0.04477 0.00000 123 3S -0.05138 -0.01899 0.04345 0.00000 0.01907 124 3PX -0.03087 0.05223 0.01918 0.00000 0.01050 125 3PY 0.03577 0.00508 -0.01411 0.00000 0.01007 126 3PZ 0.00000 0.00000 0.00000 0.01622 0.00000 127 4XX 0.00574 -0.00465 -0.00368 0.00000 -0.00077 128 4YY -0.00287 0.00041 0.00408 0.00000 -0.00091 129 4ZZ -0.00202 0.00266 -0.00055 0.00000 0.00005 130 4XY -0.00793 -0.00115 0.00052 0.00000 -0.00108 131 4XZ 0.00000 0.00000 0.00000 -0.00635 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00293 0.00000 133 13 H 1S -0.03518 -0.02415 0.01870 0.00000 -0.01146 134 2S -0.00941 -0.00442 0.00891 0.00000 -0.00858 11 12 13 14 15 11 4YY 0.00179 12 4ZZ 0.00032 0.00124 13 4XY -0.00007 0.00057 0.00272 14 4XZ 0.00000 0.00000 0.00000 0.00164 15 4YZ 0.00000 0.00000 0.00000 -0.00062 0.00138 16 2 C 1S 0.00273 0.00170 -0.00424 0.00000 0.00000 17 2S -0.00695 -0.00418 0.00752 0.00000 0.00000 18 2PX -0.01023 -0.00509 0.01137 0.00000 0.00000 19 2PY -0.00902 -0.00291 -0.00854 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.01863 -0.00132 21 3S -0.01162 0.00121 0.01361 0.00000 0.00000 22 3PX -0.00277 -0.00083 0.00412 0.00000 0.00000 23 3PY -0.00430 0.00115 0.00030 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.01397 -0.00068 25 4XX -0.00032 -0.00050 -0.00034 0.00000 0.00000 26 4YY 0.00060 0.00026 0.00044 0.00000 0.00000 27 4ZZ 0.00028 0.00025 -0.00042 0.00000 0.00000 28 4XY 0.00007 -0.00016 0.00095 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00002 0.00035 30 4YZ 0.00000 0.00000 0.00000 -0.00043 -0.00001 31 3 C 1S 0.00051 0.00026 0.00187 0.00000 0.00000 32 2S -0.00088 -0.00019 -0.00420 0.00000 0.00000 33 2PX -0.00253 -0.00075 -0.00575 0.00000 0.00000 34 2PY 0.00134 0.00063 0.00583 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.01007 -0.00741 36 3S 0.00108 -0.00150 -0.00555 0.00000 0.00000 37 3PX 0.00047 -0.00077 -0.00233 0.00000 0.00000 38 3PY -0.00227 0.00062 0.00425 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00628 -0.00499 40 4XX -0.00046 -0.00019 0.00028 0.00000 0.00000 41 4YY 0.00034 0.00009 0.00017 0.00000 0.00000 42 4ZZ 0.00005 0.00004 0.00009 0.00000 0.00000 43 4XY 0.00006 0.00007 0.00019 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00061 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00067 -0.00008 46 4 C 1S -0.00005 -0.00041 -0.00033 0.00000 0.00000 47 2S -0.00006 0.00047 0.00119 0.00000 0.00000 48 2PX -0.00189 0.00005 0.00064 0.00000 0.00000 49 2PY -0.00164 -0.00021 -0.00050 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00332 -0.00253 51 3S 0.00079 0.00081 0.00001 0.00000 0.00000 52 3PX -0.00206 0.00038 -0.00016 0.00000 0.00000 53 3PY -0.00197 -0.00023 0.00088 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00374 -0.00300 55 4XX 0.00015 -0.00004 -0.00026 0.00000 0.00000 56 4YY -0.00010 -0.00001 -0.00009 0.00000 0.00000 57 4ZZ -0.00001 -0.00001 0.00002 0.00000 0.00000 58 4XY -0.00009 0.00006 0.00040 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00021 0.00047 60 4YZ 0.00000 0.00000 0.00000 0.00044 0.00036 61 5 C 1S -0.00115 0.00023 0.00204 0.00000 0.00000 62 2S 0.00250 -0.00032 -0.00457 0.00000 0.00000 63 2PX 0.00504 -0.00055 -0.00655 0.00000 0.00000 64 2PY -0.00636 0.00100 0.00730 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00570 0.01118 66 3S 0.00241 -0.00064 -0.00589 0.00000 0.00000 67 3PX 0.00043 -0.00020 -0.00378 0.00000 0.00000 68 3PY -0.00166 0.00012 0.00190 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00422 0.00759 70 4XX -0.00006 0.00006 0.00018 0.00000 0.00000 71 4YY 0.00015 -0.00012 0.00018 0.00000 0.00000 72 4ZZ -0.00014 0.00002 0.00009 0.00000 0.00000 73 4XY -0.00045 0.00010 0.00023 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00017 0.00060 75 4YZ 0.00000 0.00000 0.00000 0.00010 -0.00043 76 6 C 1S -0.00667 0.00170 -0.00326 0.00000 0.00000 77 2S 0.01170 -0.00402 0.00578 0.00000 0.00000 78 2PX -0.00564 0.00229 0.01211 0.00000 0.00000 79 2PY -0.00356 0.00479 -0.00909 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00124 0.01707 81 3S 0.01336 -0.00192 0.00684 0.00000 0.00000 82 3PX 0.00026 -0.00052 0.00116 0.00000 0.00000 83 3PY -0.00223 0.00114 -0.00179 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00130 0.01269 85 4XX -0.00024 0.00025 0.00037 0.00000 0.00000 86 4YY -0.00006 -0.00054 -0.00027 0.00000 0.00000 87 4ZZ -0.00044 0.00027 -0.00031 0.00000 0.00000 88 4XY -0.00030 -0.00009 0.00104 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00005 -0.00045 90 4YZ 0.00000 0.00000 0.00000 0.00037 0.00008 91 7 H 1S 0.00475 0.00112 0.00750 0.00000 0.00000 92 2S 0.00627 0.00195 0.00581 0.00000 0.00000 93 8 Cl 1S -0.00012 0.00000 0.00009 0.00000 0.00000 94 2S 0.00048 -0.00003 -0.00027 0.00000 0.00000 95 2PX 0.00049 0.00002 -0.00159 0.00000 0.00000 96 2PY -0.00001 -0.00024 0.00006 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00197 -0.00144 98 3S -0.00123 -0.00039 0.00078 0.00000 0.00000 99 3PX -0.00114 -0.00035 0.00410 0.00000 0.00000 100 3PY 0.00029 0.00057 -0.00025 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00531 0.00386 102 4S -0.00061 -0.00011 0.00052 0.00000 0.00000 103 4PX -0.00096 -0.00013 0.00250 0.00000 0.00000 104 4PY 0.00025 0.00023 -0.00079 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00372 0.00251 106 5XX 0.00001 0.00000 -0.00005 0.00000 0.00000 107 5YY 0.00004 0.00001 0.00015 0.00000 0.00000 108 5ZZ -0.00009 -0.00001 -0.00003 0.00000 0.00000 109 5XY 0.00000 -0.00001 0.00031 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 -0.00063 -0.00056 111 5YZ 0.00000 0.00000 0.00000 -0.00005 -0.00021 112 9 H 1S 0.00042 -0.00007 -0.00141 0.00000 0.00000 113 2S 0.00049 -0.00017 -0.00318 0.00000 0.00000 114 10 H 1S -0.00176 0.00020 0.00214 0.00000 0.00000 115 2S -0.00136 0.00018 0.00352 0.00000 0.00000 116 11 H 1S -0.00025 0.00082 0.00856 0.00000 0.00000 117 2S -0.00472 0.00183 0.00753 0.00000 0.00000 118 12 O 1S 0.00049 0.00279 0.00829 0.00000 0.00000 119 2S -0.00116 -0.00602 -0.01815 0.00000 0.00000 120 2PX -0.01425 0.01115 0.02011 0.00000 0.00000 121 2PY -0.01737 -0.00944 -0.01389 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.02875 -0.02492 123 3S -0.00559 -0.00584 -0.02168 0.00000 0.00000 124 3PX -0.01038 0.00675 0.01297 0.00000 0.00000 125 3PY -0.00845 -0.00516 -0.00802 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.02182 -0.01888 127 4XX 0.00057 -0.00081 -0.00090 0.00000 0.00000 128 4YY 0.00096 0.00027 0.00044 0.00000 0.00000 129 4ZZ -0.00024 0.00045 0.00064 0.00000 0.00000 130 4XY 0.00113 0.00064 0.00041 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00112 0.00107 132 4YZ 0.00000 0.00000 0.00000 -0.00052 0.00054 133 13 H 1S 0.01219 0.00165 0.00045 0.00000 0.00000 134 2S 0.00704 0.00172 0.00426 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05225 17 2S -0.06090 0.32302 18 2PX -0.00023 -0.00196 0.40772 19 2PY 0.00235 0.00304 0.00335 0.41392 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37224 21 3S -0.17905 0.27229 0.04634 -0.02029 0.00000 22 3PX -0.00661 0.00595 0.14851 -0.01950 0.00000 23 3PY 0.00416 -0.02823 0.01104 0.12114 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.26631 25 4XX -0.01742 -0.00249 0.00934 0.00878 0.00000 26 4YY -0.02088 0.00324 -0.01051 -0.01655 0.00000 27 4ZZ -0.01120 -0.01624 -0.00034 0.00049 0.00000 28 4XY -0.00079 0.00116 0.01253 -0.01109 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00249 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00874 31 3 C 1S 0.01819 -0.03669 0.06309 -0.05527 0.00000 32 2S -0.03749 0.06672 -0.13442 0.11465 0.00000 33 2PX -0.05478 0.11105 -0.13904 0.16013 0.00000 34 2PY 0.05721 -0.12313 0.18055 -0.14279 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.22025 36 3S 0.00426 0.02535 -0.08946 0.10432 0.00000 37 3PX -0.00351 0.02829 -0.02351 0.03728 0.00000 38 3PY 0.01069 -0.02566 0.06388 -0.01834 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13045 40 4XX -0.00171 0.00245 0.01078 0.00723 0.00000 41 4YY -0.00145 0.00117 -0.00381 -0.01137 0.00000 42 4ZZ 0.00209 -0.00468 0.00488 -0.00496 0.00000 43 4XY 0.00597 -0.01171 0.00883 -0.00572 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01139 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01182 46 4 C 1S -0.00373 0.00970 -0.00864 0.01357 0.00000 47 2S 0.00965 -0.02232 0.02259 -0.03357 0.00000 48 2PX 0.00142 -0.00163 0.00543 -0.00347 0.00000 49 2PY -0.01597 0.04182 -0.02976 0.04655 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03985 51 3S -0.00281 -0.01238 0.00031 -0.05988 0.00000 52 3PX -0.00747 0.00796 -0.01510 0.03075 0.00000 53 3PY -0.00020 0.01023 0.00308 0.03774 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04754 55 4XX 0.00020 0.00007 0.00012 -0.00103 0.00000 56 4YY -0.00099 0.00209 -0.00415 0.00596 0.00000 57 4ZZ 0.00005 0.00023 -0.00010 0.00001 0.00000 58 4XY 0.00148 -0.00326 0.00441 -0.00564 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00491 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00961 61 5 C 1S -0.00260 0.00417 0.00133 0.00828 0.00000 62 2S 0.00429 -0.00864 -0.00401 -0.01863 0.00000 63 2PX -0.00202 0.00340 -0.02005 0.01062 0.00000 64 2PY -0.00617 0.01236 0.01033 0.02328 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12925 66 3S 0.02000 -0.02385 -0.01020 -0.04282 0.00000 67 3PX -0.00161 0.00197 -0.02010 0.01078 0.00000 68 3PY -0.01053 0.01319 -0.00053 0.00426 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10031 70 4XX -0.00030 0.00081 0.00150 -0.00010 0.00000 71 4YY 0.00042 -0.00128 -0.00139 0.00032 0.00000 72 4ZZ -0.00035 0.00040 -0.00017 0.00013 0.00000 73 4XY 0.00018 -0.00057 0.00288 -0.00089 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00121 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00129 76 6 C 1S -0.00417 0.00992 0.01474 0.00883 0.00000 77 2S 0.01025 -0.02267 -0.03503 -0.02052 0.00000 78 2PX -0.00804 0.01861 0.02536 0.01265 0.00000 79 2PY -0.01572 0.03745 0.04353 0.02692 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 81 3S 0.00485 -0.02541 -0.06367 -0.06646 0.00000 82 3PX 0.00754 -0.00487 -0.02200 0.00931 0.00000 83 3PY -0.00894 0.02080 0.04281 0.03686 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00843 85 4XX -0.00104 0.00249 0.00486 0.00198 0.00000 86 4YY 0.00035 -0.00049 0.00004 0.00065 0.00000 87 4ZZ -0.00002 0.00027 0.00045 0.00005 0.00000 88 4XY -0.00142 0.00283 0.00740 0.00405 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00015 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01093 91 7 H 1S -0.06096 0.11458 -0.06076 -0.25816 0.00000 92 2S -0.01222 0.02216 -0.05206 -0.22569 0.00000 93 8 Cl 1S 0.00093 -0.00202 0.00409 0.00021 0.00000 94 2S -0.00389 0.00850 -0.01710 -0.00062 0.00000 95 2PX -0.00999 0.02207 -0.03560 0.01248 0.00000 96 2PY 0.00555 -0.00940 0.01033 0.00116 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.03368 98 3S 0.01008 -0.02027 0.04593 0.00351 0.00000 99 3PX 0.02699 -0.05669 0.10035 -0.03121 0.00000 100 3PY -0.01431 0.02914 -0.02796 -0.00296 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09138 102 4S 0.00120 0.00194 0.02438 -0.00121 0.00000 103 4PX 0.01253 -0.02417 0.06385 -0.01814 0.00000 104 4PY -0.01111 0.02425 -0.02568 0.00617 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06581 106 5XX -0.00011 0.00011 -0.00499 0.00340 0.00000 107 5YY 0.00053 -0.00111 0.00439 -0.00404 0.00000 108 5ZZ -0.00028 0.00060 0.00105 0.00181 0.00000 109 5XY 0.00259 -0.00560 0.00976 -0.00439 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.01415 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00198 112 9 H 1S -0.00720 0.01670 -0.01956 0.02371 0.00000 113 2S -0.01327 0.02751 -0.04290 0.04865 0.00000 114 10 H 1S 0.00007 -0.00084 0.00098 0.00468 0.00000 115 2S 0.00305 -0.00622 0.00273 0.00582 0.00000 116 11 H 1S -0.00707 0.01545 0.02753 0.01262 0.00000 117 2S -0.01392 0.02783 0.06307 0.02293 0.00000 118 12 O 1S -0.00113 0.00205 0.00522 -0.00610 0.00000 119 2S 0.00442 -0.00760 -0.01786 0.01010 0.00000 120 2PX -0.02727 0.05059 0.09115 -0.01194 0.00000 121 2PY -0.00207 0.00605 -0.00758 -0.01245 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10975 123 3S -0.00283 0.01133 -0.01879 0.05290 0.00000 124 3PX -0.01808 0.03408 0.06954 -0.01542 0.00000 125 3PY -0.00238 0.00704 -0.01335 -0.00787 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10055 127 4XX 0.00019 -0.00025 0.00344 -0.00089 0.00000 128 4YY 0.00156 -0.00340 -0.00556 -0.00249 0.00000 129 4ZZ 0.00010 -0.00055 -0.00076 -0.00193 0.00000 130 4XY 0.00072 -0.00146 -0.00250 0.00028 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00081 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00472 133 13 H 1S 0.00808 -0.01642 -0.02751 -0.00091 0.00000 134 2S 0.00346 -0.00795 -0.02084 -0.02217 0.00000 21 22 23 24 25 21 3S 0.35835 22 3PX 0.02491 0.07182 23 3PY 0.00824 -0.00633 0.05536 24 3PZ 0.00000 0.00000 0.00000 0.19365 25 4XX -0.00432 0.00262 0.00160 0.00000 0.00099 26 4YY 0.00505 -0.00248 -0.00423 0.00000 -0.00073 27 4ZZ -0.01216 -0.00054 0.00164 0.00000 0.00024 28 4XY 0.00303 0.00337 -0.00255 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00222 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00580 0.00000 31 3 C 1S 0.00071 0.00812 -0.00894 0.00000 -0.00135 32 2S 0.02598 -0.02260 0.03256 0.00000 0.00119 33 2PX 0.07930 -0.05003 0.03332 0.00000 -0.00670 34 2PY -0.04808 0.09841 -0.00915 0.00000 -0.00371 35 2PZ 0.00000 0.00000 0.00000 0.13836 0.00000 36 3S -0.04069 -0.00316 0.01435 0.00000 0.00394 37 3PX -0.00070 -0.00809 -0.00300 0.00000 -0.00223 38 3PY 0.03211 0.02416 0.01726 0.00000 -0.00159 39 3PZ 0.00000 0.00000 0.00000 0.08220 0.00000 40 4XX 0.00307 0.00341 0.00178 0.00000 0.00085 41 4YY -0.00050 -0.00111 -0.00357 0.00000 -0.00047 42 4ZZ -0.00233 0.00061 -0.00122 0.00000 -0.00009 43 4XY -0.01411 0.00381 -0.00125 0.00000 0.00036 44 4XZ 0.00000 0.00000 0.00000 0.00856 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00926 0.00000 46 4 C 1S -0.00296 -0.00857 -0.00500 0.00000 0.00097 47 2S -0.01379 0.01622 -0.00262 0.00000 -0.00176 48 2PX -0.05112 0.01852 -0.02572 0.00000 -0.00011 49 2PY 0.03671 -0.05654 0.00103 0.00000 0.00376 50 2PZ 0.00000 0.00000 0.00000 -0.05330 0.00000 51 3S -0.02885 0.00967 -0.01949 0.00000 -0.00208 52 3PX -0.00586 -0.00102 0.00315 0.00000 0.00040 53 3PY 0.01675 -0.01418 0.01156 0.00000 0.00175 54 3PZ 0.00000 0.00000 0.00000 -0.04998 0.00000 55 4XX -0.00122 -0.00141 -0.00145 0.00000 0.00017 56 4YY 0.00287 -0.00070 0.00272 0.00000 -0.00006 57 4ZZ 0.00016 -0.00038 -0.00022 0.00000 0.00006 58 4XY -0.00275 0.00362 -0.00142 0.00000 0.00008 59 4XZ 0.00000 0.00000 0.00000 -0.00402 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00638 0.00000 61 5 C 1S 0.02156 0.00019 0.01519 0.00000 -0.00002 62 2S -0.03281 0.00079 -0.02396 0.00000 0.00017 63 2PX 0.01994 -0.00760 0.00733 0.00000 -0.00038 64 2PY 0.06047 -0.00022 0.02751 0.00000 0.00055 65 2PZ 0.00000 0.00000 0.00000 -0.11117 0.00000 66 3S -0.03967 -0.00200 -0.02618 0.00000 -0.00020 67 3PX 0.00150 -0.00610 0.00343 0.00000 -0.00042 68 3PY 0.01885 -0.00075 0.00175 0.00000 0.00049 69 3PZ 0.00000 0.00000 0.00000 -0.08331 0.00000 70 4XX 0.00193 0.00131 -0.00019 0.00000 0.00000 71 4YY -0.00097 -0.00149 0.00121 0.00000 -0.00009 72 4ZZ 0.00100 -0.00010 0.00050 0.00000 0.00002 73 4XY 0.00014 0.00271 0.00008 0.00000 -0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00161 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00049 0.00000 76 6 C 1S 0.00900 0.00905 -0.00196 0.00000 0.00045 77 2S -0.03470 -0.02140 -0.00588 0.00000 -0.00074 78 2PX 0.07501 0.03989 0.01567 0.00000 -0.00018 79 2PY 0.06560 0.05504 -0.00969 0.00000 0.00061 80 2PZ 0.00000 0.00000 0.00000 -0.00619 0.00000 81 3S -0.05034 -0.02683 -0.02672 0.00000 -0.00160 82 3PX -0.00136 -0.00009 0.00337 0.00000 -0.00017 83 3PY 0.04009 0.02605 0.00835 0.00000 0.00127 84 3PZ 0.00000 0.00000 0.00000 -0.00788 0.00000 85 4XX 0.00460 0.00424 0.00007 0.00000 0.00002 86 4YY -0.00288 -0.00204 0.00018 0.00000 0.00021 87 4ZZ 0.00123 0.00060 0.00018 0.00000 -0.00001 88 4XY 0.00504 0.00233 0.00247 0.00000 0.00016 89 4XZ 0.00000 0.00000 0.00000 0.00064 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00820 0.00000 91 7 H 1S 0.11077 -0.00759 -0.08359 0.00000 -0.00817 92 2S 0.02770 -0.00766 -0.06321 0.00000 -0.00739 93 8 Cl 1S 0.00301 0.00437 0.00327 0.00000 0.00013 94 2S -0.01161 -0.01656 -0.01333 0.00000 -0.00080 95 2PX 0.02752 -0.03184 -0.01051 0.00000 -0.00523 96 2PY -0.08919 0.01091 -0.01965 0.00000 -0.00021 97 2PZ 0.00000 0.00000 0.00000 0.03392 0.00000 98 3S -0.00800 0.01682 0.01318 0.00000 0.00190 99 3PX -0.12925 0.03115 -0.01779 0.00000 0.01394 100 3PY 0.18050 0.01418 0.01770 0.00000 -0.00006 101 3PZ 0.00000 0.00000 0.00000 -0.08709 0.00000 102 4S 0.01486 0.00544 0.00454 0.00000 -0.00217 103 4PX -0.05168 0.01807 -0.00861 0.00000 0.00468 104 4PY 0.10086 0.00127 0.00890 0.00000 -0.00083 105 4PZ 0.00000 0.00000 0.00000 -0.05749 0.00000 106 5XX -0.00675 -0.00154 -0.00006 0.00000 0.00114 107 5YY 0.00331 0.00234 -0.00016 0.00000 -0.00031 108 5ZZ 0.00170 0.00022 0.00044 0.00000 -0.00031 109 5XY -0.00119 0.00552 0.00043 0.00000 0.00055 110 5XZ 0.00000 0.00000 0.00000 0.00855 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00075 0.00000 112 9 H 1S 0.03491 -0.03180 0.01347 0.00000 0.00071 113 2S 0.03729 -0.03856 0.01620 0.00000 0.00068 114 10 H 1S 0.01902 -0.00162 0.00932 0.00000 -0.00007 115 2S 0.01586 -0.00171 0.01548 0.00000 -0.00061 116 11 H 1S 0.04947 0.03288 0.00702 0.00000 0.00011 117 2S 0.06906 0.04387 0.01235 0.00000 0.00067 118 12 O 1S -0.01103 -0.00006 -0.00409 0.00000 -0.00104 119 2S 0.00959 -0.00116 -0.00013 0.00000 0.00160 120 2PX 0.24484 0.00608 0.08288 0.00000 -0.00677 121 2PY 0.03067 -0.02865 0.00723 0.00000 0.00272 122 2PZ 0.00000 0.00000 0.00000 -0.09906 0.00000 123 3S 0.04949 -0.00784 0.02088 0.00000 0.00153 124 3PX 0.16417 0.00688 0.05266 0.00000 -0.00408 125 3PY 0.01193 -0.01807 0.00030 0.00000 0.00132 126 3PZ 0.00000 0.00000 0.00000 -0.08699 0.00000 127 4XX -0.01157 0.00336 -0.00583 0.00000 0.00061 128 4YY -0.00251 -0.00198 0.00022 0.00000 -0.00030 129 4ZZ 0.00360 -0.00084 0.00143 0.00000 -0.00026 130 4XY -0.00378 0.00168 -0.00143 0.00000 -0.00020 131 4XZ 0.00000 0.00000 0.00000 0.00031 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00370 0.00000 133 13 H 1S -0.06166 0.00873 -0.02130 0.00000 -0.00040 134 2S -0.02957 -0.00044 -0.01347 0.00000 -0.00130 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00010 0.00095 28 4XY 0.00020 -0.00009 0.00102 29 4XZ 0.00000 0.00000 0.00000 0.00068 30 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00030 31 3 C 1S -0.00206 0.00212 0.00555 0.00000 0.00000 32 2S 0.00331 -0.00480 -0.01135 0.00000 0.00000 33 2PX 0.00413 -0.00469 -0.00830 0.00000 0.00000 34 2PY 0.00904 0.00409 0.00616 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00984 0.00908 36 3S -0.00052 -0.00269 -0.00989 0.00000 0.00000 37 3PX 0.00084 -0.00112 -0.00137 0.00000 0.00000 38 3PY 0.00225 0.00095 0.00281 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00670 0.00543 40 4XX -0.00104 -0.00009 0.00022 0.00000 0.00000 41 4YY 0.00079 -0.00009 0.00018 0.00000 0.00000 42 4ZZ -0.00013 0.00032 0.00044 0.00000 0.00000 43 4XY -0.00017 0.00046 0.00027 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00014 0.00029 45 4YZ 0.00000 0.00000 0.00000 -0.00042 -0.00006 46 4 C 1S -0.00174 0.00007 0.00020 0.00000 0.00000 47 2S 0.00387 0.00019 -0.00019 0.00000 0.00000 48 2PX -0.00044 -0.00002 -0.00023 0.00000 0.00000 49 2PY -0.01043 0.00015 0.00234 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.01018 0.00470 51 3S 0.00377 0.00014 -0.00091 0.00000 0.00000 52 3PX -0.00127 -0.00022 -0.00181 0.00000 0.00000 53 3PY -0.00407 0.00012 0.00050 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00736 0.00261 55 4XX -0.00038 0.00005 0.00018 0.00000 0.00000 56 4YY 0.00021 -0.00015 -0.00043 0.00000 0.00000 57 4ZZ -0.00016 0.00004 0.00008 0.00000 0.00000 58 4XY 0.00019 0.00009 0.00014 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00034 -0.00033 61 5 C 1S 0.00008 -0.00032 -0.00007 0.00000 0.00000 62 2S -0.00048 0.00036 0.00000 0.00000 0.00000 63 2PX 0.00065 -0.00018 -0.00175 0.00000 0.00000 64 2PY -0.00022 -0.00009 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00036 0.00087 66 3S 0.00098 0.00091 0.00074 0.00000 0.00000 67 3PX 0.00050 -0.00006 -0.00190 0.00000 0.00000 68 3PY -0.00068 -0.00030 -0.00022 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00015 0.00013 70 4XX -0.00016 0.00000 -0.00010 0.00000 0.00000 71 4YY 0.00037 0.00000 0.00016 0.00000 0.00000 72 4ZZ -0.00003 0.00000 -0.00002 0.00000 0.00000 73 4XY 0.00022 -0.00001 -0.00008 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00068 -0.00016 75 4YZ 0.00000 0.00000 0.00000 -0.00018 -0.00011 76 6 C 1S -0.00108 -0.00007 -0.00124 0.00000 0.00000 77 2S 0.00255 0.00040 0.00257 0.00000 0.00000 78 2PX -0.00212 0.00005 -0.00351 0.00000 0.00000 79 2PY -0.00618 -0.00051 -0.00705 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.01113 0.00043 81 3S 0.00322 0.00084 0.00249 0.00000 0.00000 82 3PX 0.00016 0.00033 -0.00197 0.00000 0.00000 83 3PY -0.00371 -0.00053 -0.00196 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00804 -0.00025 85 4XX -0.00033 -0.00007 -0.00023 0.00000 0.00000 86 4YY 0.00007 -0.00002 0.00022 0.00000 0.00000 87 4ZZ -0.00008 0.00002 -0.00014 0.00000 0.00000 88 4XY -0.00019 -0.00015 0.00027 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00011 -0.00011 90 4YZ 0.00000 0.00000 0.00000 -0.00044 -0.00012 91 7 H 1S 0.01459 -0.00600 0.00604 0.00000 0.00000 92 2S 0.01310 -0.00179 0.00532 0.00000 0.00000 93 8 Cl 1S -0.00017 0.00002 0.00023 0.00000 0.00000 94 2S 0.00068 -0.00016 -0.00091 0.00000 0.00000 95 2PX 0.00397 -0.00034 -0.00085 0.00000 0.00000 96 2PY 0.00048 0.00070 0.00079 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00072 0.00070 98 3S -0.00163 0.00075 0.00168 0.00000 0.00000 99 3PX -0.01074 0.00142 0.00213 0.00000 0.00000 100 3PY -0.00159 -0.00066 -0.00081 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00176 -0.00219 102 4S 0.00109 0.00017 0.00191 0.00000 0.00000 103 4PX -0.00410 0.00080 0.00228 0.00000 0.00000 104 4PY -0.00069 -0.00058 -0.00066 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 -0.00022 -0.00186 106 5XX -0.00082 -0.00012 -0.00045 0.00000 0.00000 107 5YY 0.00033 0.00005 0.00025 0.00000 0.00000 108 5ZZ 0.00012 0.00002 0.00006 0.00000 0.00000 109 5XY -0.00021 0.00015 0.00017 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 -0.00076 0.00058 111 5YZ 0.00000 0.00000 0.00000 -0.00033 0.00016 112 9 H 1S -0.00283 -0.00014 0.00025 0.00000 0.00000 113 2S -0.00332 -0.00050 -0.00103 0.00000 0.00000 114 10 H 1S 0.00098 0.00008 0.00017 0.00000 0.00000 115 2S 0.00216 0.00007 0.00065 0.00000 0.00000 116 11 H 1S -0.00215 -0.00022 -0.00203 0.00000 0.00000 117 2S -0.00331 -0.00071 -0.00141 0.00000 0.00000 118 12 O 1S 0.00017 -0.00022 0.00077 0.00000 0.00000 119 2S -0.00038 0.00100 -0.00178 0.00000 0.00000 120 2PX 0.00414 -0.00206 0.00734 0.00000 0.00000 121 2PY -0.00178 0.00040 -0.00359 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00170 -0.00229 123 3S -0.00148 0.00033 -0.00319 0.00000 0.00000 124 3PX 0.00245 -0.00133 0.00513 0.00000 0.00000 125 3PY -0.00063 -0.00001 -0.00208 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00014 -0.00204 127 4XX -0.00045 -0.00002 -0.00020 0.00000 0.00000 128 4YY 0.00046 0.00013 0.00026 0.00000 0.00000 129 4ZZ 0.00016 0.00004 0.00007 0.00000 0.00000 130 4XY 0.00007 0.00006 -0.00006 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00035 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00025 0.00007 133 13 H 1S 0.00111 0.00042 0.00048 0.00000 0.00000 134 2S 0.00228 -0.00002 0.00134 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05213 32 2S -0.06753 0.34585 33 2PX -0.01816 0.03819 0.33882 34 2PY -0.00779 0.01674 -0.03448 0.44353 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37111 36 3S -0.17164 0.27697 -0.00643 0.00245 0.00000 37 3PX 0.01530 -0.03726 0.11983 -0.00704 0.00000 38 3PY 0.00474 -0.00997 0.00089 0.12159 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.23105 40 4XX -0.01859 -0.00114 -0.01497 -0.01323 0.00000 41 4YY -0.01734 -0.00185 0.00336 0.00828 0.00000 42 4ZZ -0.01074 -0.01668 -0.00077 -0.00002 0.00000 43 4XY -0.00052 0.00023 -0.01386 0.00849 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00456 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 46 4 C 1S 0.01806 -0.03694 -0.01103 -0.07716 0.00000 47 2S -0.03607 0.06478 0.01883 0.15869 0.00000 48 2PX 0.02028 -0.04800 0.02120 -0.06611 0.00000 49 2PY 0.08314 -0.17494 -0.04330 -0.30442 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.22447 51 3S -0.00451 0.03343 0.02641 0.11219 0.00000 52 3PX -0.00067 0.00410 0.01913 -0.05195 0.00000 53 3PY 0.01301 -0.04125 -0.00989 -0.08416 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.14193 55 4XX 0.00322 -0.00800 -0.00484 -0.01105 0.00000 56 4YY -0.00653 0.01254 0.00571 0.00595 0.00000 57 4ZZ 0.00221 -0.00495 -0.00140 -0.00654 0.00000 58 4XY -0.00183 0.00347 -0.00757 0.00685 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00276 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01351 61 5 C 1S -0.00434 0.01150 0.00507 0.01062 0.00000 62 2S 0.01128 -0.02698 -0.01246 -0.02957 0.00000 63 2PX -0.01453 0.03831 0.00275 0.03192 0.00000 64 2PY -0.01274 0.03214 0.00412 0.02635 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01547 66 3S 0.00251 -0.02134 -0.03419 -0.00801 0.00000 67 3PX -0.01012 0.02440 0.02191 0.01212 0.00000 68 3PY 0.00486 -0.00060 0.00148 -0.01513 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02256 70 4XX 0.00059 -0.00122 0.00054 -0.00026 0.00000 71 4YY -0.00167 0.00406 0.00124 0.00617 0.00000 72 4ZZ 0.00015 0.00012 -0.00015 -0.00043 0.00000 73 4XY -0.00186 0.00396 0.00254 0.00910 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01213 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 76 6 C 1S -0.00294 0.00523 0.00645 0.00438 0.00000 77 2S 0.00495 -0.01068 -0.01433 -0.00828 0.00000 78 2PX -0.00876 0.02023 0.02140 0.01588 0.00000 79 2PY -0.00027 0.00111 0.01380 -0.02253 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13817 81 3S 0.02240 -0.03434 -0.03171 -0.03635 0.00000 82 3PX -0.01420 0.02282 0.01728 0.00277 0.00000 83 3PY -0.00119 0.00167 0.00488 -0.00289 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11523 85 4XX 0.00049 -0.00129 0.00122 -0.00140 0.00000 86 4YY -0.00038 0.00094 -0.00055 0.00149 0.00000 87 4ZZ -0.00031 0.00042 0.00010 0.00035 0.00000 88 4XY 0.00009 -0.00029 -0.00001 0.00178 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00049 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 91 7 H 1S 0.01002 -0.02318 -0.02661 0.03973 0.00000 92 2S 0.01071 -0.02162 -0.03771 0.09294 0.00000 93 8 Cl 1S -0.00046 0.00017 -0.00874 -0.00288 0.00000 94 2S 0.00160 0.00090 0.03557 0.01164 0.00000 95 2PX 0.02770 -0.05426 0.14755 0.04677 0.00000 96 2PY 0.00906 -0.01764 0.04671 0.02140 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01554 98 3S 0.00114 -0.01262 -0.07512 -0.02515 0.00000 99 3PX -0.06594 0.13070 -0.37543 -0.11849 0.00000 100 3PY -0.02155 0.04242 -0.11770 -0.05717 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.03166 102 4S 0.03995 -0.07547 0.05380 0.01550 0.00000 103 4PX 0.00020 0.00411 -0.12046 -0.03018 0.00000 104 4PY 0.00010 0.00095 -0.02915 -0.04390 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01012 106 5XX -0.01225 0.02339 -0.02939 -0.02070 0.00000 107 5YY 0.00176 -0.00438 0.00442 0.01228 0.00000 108 5ZZ 0.00376 -0.00802 0.01181 0.00377 0.00000 109 5XY -0.00607 0.01208 -0.02184 0.01015 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.02667 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00876 112 9 H 1S 0.01122 -0.02487 -0.00009 -0.05037 0.00000 113 2S 0.01231 -0.02407 0.01893 -0.09501 0.00000 114 10 H 1S -0.01016 0.02409 0.00262 0.03147 0.00000 115 2S -0.01634 0.03603 0.01032 0.05971 0.00000 116 11 H 1S -0.00098 0.00270 0.00905 -0.00021 0.00000 117 2S 0.00322 -0.00552 0.00520 0.00313 0.00000 118 12 O 1S 0.00083 -0.00246 -0.00460 0.00367 0.00000 119 2S -0.00135 0.00458 0.00981 -0.00824 0.00000 120 2PX 0.01486 -0.03114 -0.03153 0.03905 0.00000 121 2PY -0.00123 0.00695 0.00783 -0.00352 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00403 123 3S -0.00860 0.01776 0.03460 -0.03164 0.00000 124 3PX 0.01245 -0.02622 -0.02906 0.02778 0.00000 125 3PY -0.00200 0.00602 0.00883 -0.00853 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00100 127 4XX 0.00028 -0.00048 -0.00110 0.00095 0.00000 128 4YY 0.00014 -0.00026 -0.00064 0.00046 0.00000 129 4ZZ 0.00043 -0.00079 -0.00090 0.00060 0.00000 130 4XY -0.00021 0.00025 0.00059 -0.00064 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00028 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00176 133 13 H 1S -0.00256 0.00348 0.00328 -0.00417 0.00000 134 2S -0.00073 0.00087 -0.00302 0.00896 0.00000 36 37 38 39 40 36 3S 0.27217 37 3PX -0.03520 0.05886 38 3PY -0.02131 -0.00553 0.05638 39 3PZ 0.00000 0.00000 0.00000 0.14491 40 4XX 0.00308 -0.00552 -0.00236 0.00000 0.00236 41 4YY -0.00317 0.00199 0.00048 0.00000 -0.00097 42 4ZZ -0.01230 0.00182 0.00077 0.00000 0.00000 43 4XY 0.00286 -0.00339 -0.00032 0.00000 0.00045 44 4XZ 0.00000 0.00000 0.00000 0.00261 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00104 0.00000 46 4 C 1S 0.00573 0.00166 -0.00804 0.00000 0.00308 47 2S 0.02352 0.01185 0.03133 0.00000 -0.00710 48 2PX 0.00846 0.04125 -0.02597 0.00000 0.00907 49 2PY -0.15048 0.00203 -0.07135 0.00000 0.01055 50 2PZ 0.00000 0.00000 0.00000 0.13893 0.00000 51 3S -0.00644 0.02054 -0.00200 0.00000 -0.00981 52 3PX 0.01569 0.01118 -0.01584 0.00000 0.00353 53 3PY -0.03411 -0.00096 -0.01301 0.00000 0.00390 54 3PZ 0.00000 0.00000 0.00000 0.08890 0.00000 55 4XX -0.00666 -0.00035 -0.00351 0.00000 0.00067 56 4YY 0.00924 -0.00063 0.00212 0.00000 -0.00054 57 4ZZ -0.00257 -0.00043 -0.00128 0.00000 0.00029 58 4XY 0.00723 -0.00278 0.00220 0.00000 0.00043 59 4XZ 0.00000 0.00000 0.00000 -0.00208 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00847 0.00000 61 5 C 1S -0.00690 -0.00842 0.00411 0.00000 -0.00141 62 2S -0.00622 0.00942 -0.01552 0.00000 0.00332 63 2PX 0.00611 -0.02522 0.00321 0.00000 -0.00591 64 2PY 0.05563 -0.02128 0.04699 0.00000 -0.00332 65 2PZ 0.00000 0.00000 0.00000 -0.01873 0.00000 66 3S 0.00393 -0.00234 -0.00274 0.00000 0.00355 67 3PX 0.00878 -0.00074 -0.00236 0.00000 -0.00349 68 3PY 0.01165 -0.00310 0.00353 0.00000 -0.00063 69 3PZ 0.00000 0.00000 0.00000 -0.01947 0.00000 70 4XX -0.00240 0.00090 -0.00119 0.00000 0.00003 71 4YY 0.00405 -0.00107 0.00377 0.00000 -0.00043 72 4ZZ -0.00014 -0.00041 -0.00009 0.00000 -0.00009 73 4XY 0.00530 0.00118 0.00309 0.00000 -0.00022 74 4XZ 0.00000 0.00000 0.00000 -0.00795 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00037 0.00000 76 6 C 1S 0.02052 0.00847 0.00587 0.00000 0.00028 77 2S -0.02500 -0.00945 -0.00891 0.00000 -0.00090 78 2PX 0.03844 0.00090 0.01128 0.00000 -0.00068 79 2PY -0.00624 0.00759 -0.03818 0.00000 0.00192 80 2PZ 0.00000 0.00000 0.00000 -0.10172 0.00000 81 3S -0.03482 -0.00586 -0.02778 0.00000 -0.00157 82 3PX 0.02656 0.00212 -0.00026 0.00000 -0.00136 83 3PY -0.00295 -0.00098 -0.00538 0.00000 0.00150 84 3PZ 0.00000 0.00000 0.00000 -0.08194 0.00000 85 4XX -0.00090 0.00132 -0.00158 0.00000 0.00039 86 4YY 0.00186 -0.00079 0.00181 0.00000 -0.00015 87 4ZZ 0.00086 0.00008 0.00028 0.00000 -0.00002 88 4XY -0.00033 -0.00037 0.00214 0.00000 0.00023 89 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00056 0.00000 91 7 H 1S -0.04497 -0.00655 0.00252 0.00000 -0.00637 92 2S -0.03688 -0.00963 0.01722 0.00000 -0.00781 93 8 Cl 1S -0.00877 -0.00339 -0.00141 0.00000 0.00230 94 2S 0.03898 0.01083 0.00471 0.00000 -0.00998 95 2PX -0.05328 0.08889 0.05132 0.00000 -0.01214 96 2PY -0.01896 0.04969 -0.04516 0.00000 -0.00982 97 2PZ 0.00000 0.00000 0.00000 -0.00751 0.00000 98 3S -0.06419 -0.00320 -0.00114 0.00000 0.01679 99 3PX 0.17803 -0.15010 -0.07820 0.00000 0.02091 100 3PY 0.06465 -0.07838 0.05854 0.00000 0.02210 101 3PZ 0.00000 0.00000 0.00000 0.01770 0.00000 102 4S -0.10207 0.04191 0.01257 0.00000 0.00145 103 4PX 0.02549 -0.04060 -0.02644 0.00000 0.00583 104 4PY 0.01248 -0.02571 0.02832 0.00000 0.01032 105 4PZ 0.00000 0.00000 0.00000 -0.00742 0.00000 106 5XX 0.02491 -0.01435 -0.00889 0.00000 0.00231 107 5YY -0.00458 0.00164 0.00457 0.00000 -0.00068 108 5ZZ -0.00727 0.00529 0.00179 0.00000 -0.00081 109 5XY 0.01279 -0.01015 0.00315 0.00000 0.00124 110 5XZ 0.00000 0.00000 0.00000 0.01668 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00552 0.00000 112 9 H 1S -0.06182 -0.00608 -0.01161 0.00000 -0.00286 113 2S -0.05307 -0.00118 -0.02163 0.00000 -0.00091 114 10 H 1S 0.04007 -0.01199 0.03083 0.00000 -0.00248 115 2S 0.04120 -0.01135 0.03876 0.00000 -0.00388 116 11 H 1S 0.00780 0.00073 -0.00440 0.00000 0.00090 117 2S 0.00007 0.00192 0.00221 0.00000 0.00284 118 12 O 1S 0.00377 0.00309 -0.00115 0.00000 0.00012 119 2S -0.00134 -0.00390 0.00034 0.00000 -0.00046 120 2PX -0.12997 -0.05334 0.08437 0.00000 0.00383 121 2PY -0.02900 -0.01828 0.00993 0.00000 -0.00161 122 2PZ 0.00000 0.00000 0.00000 -0.00922 0.00000 123 3S -0.01426 -0.00484 0.00229 0.00000 0.00083 124 3PX -0.08962 -0.03790 0.05638 0.00000 0.00271 125 3PY -0.01243 -0.00668 0.00096 0.00000 -0.00099 126 3PZ 0.00000 0.00000 0.00000 -0.00412 0.00000 127 4XX 0.00668 0.00275 -0.00424 0.00000 0.00000 128 4YY 0.00016 -0.00029 0.00104 0.00000 -0.00020 129 4ZZ -0.00272 -0.00116 0.00143 0.00000 -0.00006 130 4XY 0.00307 0.00179 -0.00203 0.00000 -0.00003 131 4XZ 0.00000 0.00000 0.00000 0.00081 0.00000 132 4YZ 0.00000 0.00000 0.00000 -0.00131 0.00000 133 13 H 1S 0.03826 0.01785 -0.01894 0.00000 -0.00059 134 2S 0.01653 0.00686 -0.00369 0.00000 -0.00104 41 42 43 44 45 41 4YY 0.00119 42 4ZZ 0.00020 0.00096 43 4XY 0.00008 -0.00009 0.00182 44 4XZ 0.00000 0.00000 0.00000 0.00101 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00101 46 4 C 1S -0.00640 0.00207 -0.00218 0.00000 0.00000 47 2S 0.01102 -0.00460 0.00476 0.00000 0.00000 48 2PX -0.00465 0.00064 0.01209 0.00000 0.00000 49 2PY -0.00183 0.00667 -0.00675 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00234 0.01538 51 3S 0.01247 -0.00274 0.00534 0.00000 0.00000 52 3PX -0.00259 -0.00052 0.00328 0.00000 0.00000 53 3PY -0.00097 0.00147 -0.00176 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00155 0.01134 55 4XX -0.00010 0.00026 0.00005 0.00000 0.00000 56 4YY 0.00007 -0.00047 -0.00043 0.00000 0.00000 57 4ZZ -0.00046 0.00032 -0.00015 0.00000 0.00000 58 4XY -0.00036 -0.00014 0.00084 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00004 0.00041 60 4YZ 0.00000 0.00000 0.00000 -0.00024 0.00005 61 5 C 1S 0.00010 0.00010 -0.00202 0.00000 0.00000 62 2S -0.00008 0.00013 0.00420 0.00000 0.00000 63 2PX -0.00150 0.00019 -0.00979 0.00000 0.00000 64 2PY -0.00131 0.00030 -0.00435 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00053 0.01238 66 3S -0.00136 0.00033 0.00390 0.00000 0.00000 67 3PX 0.00052 -0.00044 -0.00232 0.00000 0.00000 68 3PY -0.00023 0.00044 -0.00158 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00074 0.00846 70 4XX 0.00028 -0.00002 0.00009 0.00000 0.00000 71 4YY -0.00006 -0.00008 -0.00021 0.00000 0.00000 72 4ZZ -0.00004 0.00005 -0.00019 0.00000 0.00000 73 4XY 0.00011 -0.00018 0.00046 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00009 -0.00060 75 4YZ 0.00000 0.00000 0.00000 -0.00011 -0.00009 76 6 C 1S -0.00027 -0.00036 0.00024 0.00000 0.00000 77 2S 0.00073 0.00042 -0.00076 0.00000 0.00000 78 2PX -0.00004 -0.00010 0.00105 0.00000 0.00000 79 2PY -0.00179 0.00001 -0.00225 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00088 -0.00129 81 3S 0.00275 0.00134 -0.00073 0.00000 0.00000 82 3PX 0.00006 -0.00058 0.00019 0.00000 0.00000 83 3PY -0.00167 0.00003 -0.00244 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00007 -0.00172 85 4XX -0.00010 -0.00001 0.00032 0.00000 0.00000 86 4YY -0.00002 0.00001 -0.00015 0.00000 0.00000 87 4ZZ -0.00001 0.00000 -0.00002 0.00000 0.00000 88 4XY -0.00012 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00011 -0.00022 90 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00068 91 7 H 1S 0.00859 0.00050 -0.00211 0.00000 0.00000 92 2S 0.00802 0.00093 0.00142 0.00000 0.00000 93 8 Cl 1S -0.00030 -0.00034 0.00111 0.00000 0.00000 94 2S 0.00162 0.00146 -0.00496 0.00000 0.00000 95 2PX 0.00181 0.00304 -0.01036 0.00000 0.00000 96 2PY 0.00643 0.00102 0.00573 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.01171 0.00386 98 3S -0.00521 -0.00320 0.00941 0.00000 0.00000 99 3PX -0.00541 -0.00748 0.02281 0.00000 0.00000 100 3PY -0.01697 -0.00251 -0.01644 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.02853 -0.00938 102 4S 0.00033 0.00207 0.00053 0.00000 0.00000 103 4PX -0.00066 -0.00073 0.00911 0.00000 0.00000 104 4PY -0.00853 -0.00029 -0.01028 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 -0.01582 -0.00520 106 5XX -0.00086 -0.00122 0.00140 0.00000 0.00000 107 5YY 0.00030 0.00029 -0.00044 0.00000 0.00000 108 5ZZ 0.00026 0.00047 -0.00048 0.00000 0.00000 109 5XY -0.00055 -0.00063 0.00075 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 -0.00018 -0.00011 111 5YZ 0.00000 0.00000 0.00000 -0.00011 0.00014 112 9 H 1S 0.00551 0.00066 -0.00761 0.00000 0.00000 113 2S 0.00181 0.00100 -0.00886 0.00000 0.00000 114 10 H 1S -0.00081 -0.00011 -0.00187 0.00000 0.00000 115 2S -0.00023 -0.00055 -0.00189 0.00000 0.00000 116 11 H 1S -0.00045 0.00007 0.00073 0.00000 0.00000 117 2S -0.00119 0.00010 0.00193 0.00000 0.00000 118 12 O 1S 0.00032 -0.00003 -0.00004 0.00000 0.00000 119 2S -0.00046 0.00016 -0.00018 0.00000 0.00000 120 2PX -0.00104 0.00080 0.00201 0.00000 0.00000 121 2PY 0.00008 0.00067 0.00038 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00402 0.00700 123 3S -0.00185 -0.00056 -0.00067 0.00000 0.00000 124 3PX -0.00055 0.00081 0.00176 0.00000 0.00000 125 3PY 0.00022 0.00018 0.00011 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00360 0.00610 127 4XX 0.00002 0.00003 -0.00006 0.00000 0.00000 128 4YY 0.00013 0.00001 0.00001 0.00000 0.00000 129 4ZZ 0.00005 0.00005 0.00001 0.00000 0.00000 130 4XY 0.00003 -0.00004 -0.00008 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00002 132 4YZ 0.00000 0.00000 0.00000 0.00014 -0.00031 133 13 H 1S 0.00053 -0.00044 -0.00054 0.00000 0.00000 134 2S 0.00098 -0.00020 -0.00018 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05226 47 2S -0.06196 0.32652 48 2PX 0.00121 0.00386 0.42288 49 2PY -0.00367 0.00313 -0.00739 0.40758 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.35453 51 3S -0.16953 0.25713 -0.02310 0.01676 0.00000 52 3PX 0.00251 -0.01969 0.12765 0.00252 0.00000 53 3PY -0.00283 0.02153 0.00546 0.12449 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.24333 55 4XX -0.01921 0.00057 0.00556 0.01525 0.00000 56 4YY -0.01846 -0.00084 -0.01181 -0.01064 0.00000 57 4ZZ -0.01124 -0.01611 0.00063 -0.00004 0.00000 58 4XY 0.00265 -0.00462 0.01351 -0.01206 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00601 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00641 61 5 C 1S 0.01692 -0.03429 -0.07586 -0.02256 0.00000 62 2S -0.03445 0.06046 0.15502 0.05067 0.00000 63 2PX 0.07604 -0.15909 -0.28813 -0.09467 0.00000 64 2PY 0.02441 -0.04624 -0.09099 -0.01252 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.21161 66 3S 0.00697 0.02087 0.14058 0.00960 0.00000 67 3PX 0.01150 -0.03489 -0.07875 -0.03870 0.00000 68 3PY -0.00072 -0.01497 -0.02049 0.02148 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.13599 70 4XX -0.00599 0.01029 0.00190 0.00631 0.00000 71 4YY 0.00238 -0.00578 -0.00711 -0.00915 0.00000 72 4ZZ 0.00188 -0.00432 -0.00646 -0.00109 0.00000 73 4XY -0.00298 0.00620 0.01021 -0.00860 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01407 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00306 76 6 C 1S -0.00305 0.00832 0.01459 -0.00140 0.00000 77 2S 0.00847 -0.01966 -0.03879 0.00118 0.00000 78 2PX -0.01400 0.03548 0.05074 0.00136 0.00000 79 2PY 0.00476 -0.01553 -0.02240 0.00556 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03882 81 3S -0.00958 -0.00153 -0.03584 0.05174 0.00000 82 3PX 0.00500 0.00294 0.01291 -0.01727 0.00000 83 3PY 0.00758 -0.01478 -0.04610 0.00493 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05020 85 4XX -0.00213 0.00467 0.01151 0.00215 0.00000 86 4YY 0.00136 -0.00258 -0.00517 -0.00138 0.00000 87 4ZZ 0.00017 0.00001 -0.00045 -0.00010 0.00000 88 4XY -0.00007 0.00041 -0.00109 0.00020 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00515 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00962 91 7 H 1S -0.00682 0.01540 -0.00184 -0.03028 0.00000 92 2S -0.01323 0.02665 -0.00857 -0.06848 0.00000 93 8 Cl 1S 0.00090 -0.00187 0.00357 0.00218 0.00000 94 2S -0.00376 0.00793 -0.01465 -0.00919 0.00000 95 2PX -0.00450 0.01119 -0.01409 -0.02146 0.00000 96 2PY -0.01009 0.01988 -0.02095 -0.02238 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.03306 98 3S 0.00965 -0.01901 0.04135 0.02400 0.00000 99 3PX 0.01245 -0.02572 0.04243 0.05883 0.00000 100 3PY 0.02651 -0.05531 0.05981 0.06091 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08993 102 4S 0.00067 0.00315 0.02216 0.01700 0.00000 103 4PX 0.00299 -0.00357 0.02775 0.03044 0.00000 104 4PY 0.01588 -0.03269 0.03872 0.04727 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06545 106 5XX 0.00216 -0.00464 0.00396 0.00628 0.00000 107 5YY -0.00185 0.00384 -0.00444 -0.00569 0.00000 108 5ZZ -0.00031 0.00067 0.00205 -0.00072 0.00000 109 5XY -0.00111 0.00214 -0.00359 -0.00923 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.01307 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00684 112 9 H 1S -0.06220 0.11768 -0.19786 0.17885 0.00000 113 2S -0.01488 0.02740 -0.16612 0.15378 0.00000 114 10 H 1S 0.01307 -0.02763 -0.03356 -0.03015 0.00000 115 2S 0.01669 -0.02995 -0.06138 -0.06467 0.00000 116 11 H 1S -0.00844 0.01886 0.03381 0.00807 0.00000 117 2S -0.01354 0.02770 0.06316 0.01237 0.00000 118 12 O 1S -0.00028 0.00070 0.00006 -0.00052 0.00000 119 2S 0.00024 -0.00114 -0.00256 0.00222 0.00000 120 2PX 0.00052 -0.00011 -0.00586 -0.00105 0.00000 121 2PY -0.00129 0.00221 0.00255 -0.00492 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.07831 123 3S 0.00516 -0.00870 0.00712 0.00315 0.00000 124 3PX -0.00055 0.00153 -0.00361 0.00360 0.00000 125 3PY -0.00051 0.00117 0.00688 -0.00161 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.06917 127 4XX -0.00029 0.00037 -0.00030 -0.00022 0.00000 128 4YY -0.00009 0.00007 -0.00098 0.00024 0.00000 129 4ZZ -0.00010 -0.00003 -0.00100 0.00037 0.00000 130 4XY -0.00002 0.00000 -0.00004 0.00027 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00018 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00435 133 13 H 1S 0.00022 -0.00019 0.00032 0.00011 0.00000 134 2S -0.00021 0.00138 0.00026 -0.00831 0.00000 51 52 53 54 55 51 3S 0.25895 52 3PX -0.01781 0.04676 53 3PY 0.01234 0.00393 0.04528 54 3PZ 0.00000 0.00000 0.00000 0.17028 55 4XX 0.00136 0.00121 0.00385 0.00000 0.00116 56 4YY -0.00020 -0.00273 -0.00276 0.00000 -0.00058 57 4ZZ -0.01143 0.00114 -0.00096 0.00000 0.00007 58 4XY -0.00686 0.00390 -0.00311 0.00000 -0.00034 59 4XZ 0.00000 0.00000 0.00000 0.00387 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00404 0.00000 61 5 C 1S 0.00743 -0.00812 -0.00654 0.00000 -0.00590 62 2S 0.01998 0.03493 0.00634 0.00000 0.01049 63 2PX -0.10848 -0.08151 -0.06089 0.00000 -0.00283 64 2PY -0.07183 -0.02002 0.01732 0.00000 -0.00851 65 2PZ 0.00000 0.00000 0.00000 0.13710 0.00000 66 3S -0.02609 0.02786 -0.00551 0.00000 0.00786 67 3PX -0.01331 -0.01932 -0.02116 0.00000 -0.00130 68 3PY -0.01601 -0.00333 0.01064 0.00000 -0.00122 69 3PZ 0.00000 0.00000 0.00000 0.08894 0.00000 70 4XX 0.01083 0.00065 0.00259 0.00000 0.00025 71 4YY -0.00842 -0.00267 -0.00268 0.00000 -0.00048 72 4ZZ -0.00175 -0.00136 -0.00011 0.00000 -0.00042 73 4XY 0.00305 0.00279 -0.00101 0.00000 -0.00048 74 4XZ 0.00000 0.00000 0.00000 -0.01025 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00147 0.00000 76 6 C 1S -0.00663 0.00104 0.00819 0.00000 -0.00149 77 2S -0.00691 -0.01305 -0.01046 0.00000 0.00319 78 2PX 0.05915 0.03771 0.02763 0.00000 -0.00784 79 2PY 0.03664 0.00614 -0.02114 0.00000 0.00502 80 2PZ 0.00000 0.00000 0.00000 -0.04665 0.00000 81 3S 0.02605 -0.01416 0.00400 0.00000 0.00360 82 3PX 0.01035 0.01075 0.00098 0.00000 -0.00259 83 3PY -0.00030 -0.00853 -0.00426 0.00000 0.00100 84 3PZ 0.00000 0.00000 0.00000 -0.04842 0.00000 85 4XX 0.00616 0.00446 0.00103 0.00000 0.00024 86 4YY -0.00478 -0.00221 -0.00004 0.00000 -0.00021 87 4ZZ -0.00002 -0.00005 0.00023 0.00000 -0.00018 88 4XY -0.00002 0.00024 0.00172 0.00000 -0.00041 89 4XZ 0.00000 0.00000 0.00000 -0.00296 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00712 0.00000 91 7 H 1S 0.03338 -0.01616 -0.02548 0.00000 -0.00029 92 2S 0.03644 -0.01939 -0.03318 0.00000 -0.00183 93 8 Cl 1S 0.00257 0.00504 -0.00068 0.00000 0.00021 94 2S -0.00973 -0.01930 0.00337 0.00000 -0.00104 95 2PX -0.02859 -0.02574 0.00788 0.00000 -0.00199 96 2PY 0.08499 -0.01974 -0.02489 0.00000 -0.00226 97 2PZ 0.00000 0.00000 0.00000 0.03350 0.00000 98 3S -0.00987 0.02149 -0.00059 0.00000 0.00217 99 3PX -0.00195 0.02544 0.02155 0.00000 0.00559 100 3PY -0.20841 0.00247 0.03459 0.00000 0.00556 101 3PZ 0.00000 0.00000 0.00000 -0.08643 0.00000 102 4S 0.01375 0.00633 -0.00038 0.00000 0.00067 103 4PX 0.01449 0.01128 0.00950 0.00000 0.00240 104 4PY -0.10875 0.00408 0.02173 0.00000 0.00339 105 4PZ 0.00000 0.00000 0.00000 -0.05732 0.00000 106 5XX -0.00472 0.00357 0.00240 0.00000 0.00049 107 5YY 0.00193 -0.00257 -0.00155 0.00000 -0.00026 108 5ZZ 0.00124 0.00031 -0.00015 0.00000 -0.00011 109 5XY -0.00328 -0.00181 -0.00191 0.00000 -0.00015 110 5XZ 0.00000 0.00000 0.00000 0.00783 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00448 0.00000 112 9 H 1S 0.11601 -0.06421 0.05657 0.00000 0.00487 113 2S 0.03857 -0.04772 0.04262 0.00000 0.00438 114 10 H 1S -0.05737 -0.01139 -0.00348 0.00000 -0.00269 115 2S -0.05346 -0.01917 -0.01193 0.00000 -0.00554 116 11 H 1S 0.04505 0.02539 0.01180 0.00000 -0.00197 117 2S 0.04280 0.03275 0.01622 0.00000 -0.00156 118 12 O 1S -0.00070 -0.00226 -0.00166 0.00000 -0.00029 119 2S -0.00002 0.00177 0.00433 0.00000 0.00058 120 2PX -0.02972 0.01323 0.01550 0.00000 -0.00046 121 2PY 0.01749 0.01430 -0.00216 0.00000 0.00089 122 2PZ 0.00000 0.00000 0.00000 0.07832 0.00000 123 3S -0.00812 0.01193 0.00399 0.00000 0.00196 124 3PX -0.01612 0.00898 0.01225 0.00000 -0.00030 125 3PY 0.01014 0.00871 -0.00193 0.00000 0.00074 126 3PZ 0.00000 0.00000 0.00000 0.06736 0.00000 127 4XX 0.00225 -0.00133 -0.00094 0.00000 0.00001 128 4YY -0.00157 -0.00093 0.00071 0.00000 -0.00017 129 4ZZ -0.00015 0.00004 0.00018 0.00000 -0.00003 130 4XY 0.00030 -0.00068 -0.00034 0.00000 -0.00002 131 4XZ 0.00000 0.00000 0.00000 -0.00058 0.00000 132 4YZ 0.00000 0.00000 0.00000 -0.00373 0.00000 133 13 H 1S -0.00361 -0.01000 -0.00149 0.00000 -0.00056 134 2S -0.00402 -0.00700 -0.00316 0.00000 -0.00091 56 57 58 59 60 56 4YY 0.00112 57 4ZZ 0.00011 0.00093 58 4XY -0.00001 0.00026 0.00146 59 4XZ 0.00000 0.00000 0.00000 0.00045 60 4YZ 0.00000 0.00000 0.00000 0.00019 0.00052 61 5 C 1S 0.00222 0.00185 -0.00306 0.00000 0.00000 62 2S -0.00593 -0.00432 0.00559 0.00000 0.00000 63 2PX 0.00903 0.00562 -0.00623 0.00000 0.00000 64 2PY 0.00953 0.00263 0.00967 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01175 0.00317 66 3S -0.00504 -0.00225 0.00727 0.00000 0.00000 67 3PX 0.00322 0.00113 -0.00206 0.00000 0.00000 68 3PY 0.00216 0.00084 0.00262 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00782 0.00257 70 4XX -0.00030 -0.00043 -0.00053 0.00000 0.00000 71 4YY 0.00068 0.00022 0.00057 0.00000 0.00000 72 4ZZ 0.00020 0.00029 -0.00026 0.00000 0.00000 73 4XY 0.00018 -0.00022 0.00085 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00005 0.00042 75 4YZ 0.00000 0.00000 0.00000 -0.00030 -0.00005 76 6 C 1S 0.00071 0.00013 0.00155 0.00000 0.00000 77 2S -0.00111 0.00009 -0.00342 0.00000 0.00000 78 2PX 0.00251 0.00026 0.00539 0.00000 0.00000 79 2PY -0.00155 -0.00038 -0.00437 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00931 0.00657 81 3S -0.00262 -0.00003 -0.00451 0.00000 0.00000 82 3PX 0.00139 0.00020 0.00157 0.00000 0.00000 83 3PY 0.00076 0.00018 -0.00251 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00616 0.00522 85 4XX -0.00044 -0.00019 0.00006 0.00000 0.00000 86 4YY 0.00034 0.00010 0.00024 0.00000 0.00000 87 4ZZ 0.00009 0.00004 0.00008 0.00000 0.00000 88 4XY 0.00014 0.00006 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00035 -0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00023 0.00007 91 7 H 1S -0.00166 -0.00020 0.00191 0.00000 0.00000 92 2S -0.00067 -0.00060 0.00294 0.00000 0.00000 93 8 Cl 1S -0.00028 0.00003 0.00004 0.00000 0.00000 94 2S 0.00099 -0.00022 -0.00033 0.00000 0.00000 95 2PX 0.00132 0.00006 -0.00383 0.00000 0.00000 96 2PY 0.00126 -0.00084 -0.00198 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00093 -0.00025 98 3S -0.00202 0.00078 0.00107 0.00000 0.00000 99 3PX -0.00438 0.00091 0.01008 0.00000 0.00000 100 3PY -0.00218 0.00133 0.00606 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00255 0.00105 102 4S -0.00179 0.00016 -0.00261 0.00000 0.00000 103 4PX -0.00301 0.00036 0.00288 0.00000 0.00000 104 4PY -0.00173 0.00094 0.00181 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 -0.00121 0.00155 106 5XX -0.00004 0.00008 0.00087 0.00000 0.00000 107 5YY 0.00014 -0.00015 -0.00011 0.00000 0.00000 108 5ZZ -0.00008 0.00002 -0.00025 0.00000 0.00000 109 5XY 0.00026 -0.00016 0.00085 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 -0.00033 -0.00095 111 5YZ 0.00000 0.00000 0.00000 -0.00004 -0.00029 112 9 H 1S 0.00094 -0.00603 -0.01452 0.00000 0.00000 113 2S 0.00091 -0.00200 -0.01251 0.00000 0.00000 114 10 H 1S 0.00551 0.00077 0.00811 0.00000 0.00000 115 2S 0.00667 0.00122 0.00644 0.00000 0.00000 116 11 H 1S -0.00021 -0.00021 0.00114 0.00000 0.00000 117 2S -0.00116 -0.00051 0.00210 0.00000 0.00000 118 12 O 1S -0.00002 0.00002 0.00035 0.00000 0.00000 119 2S 0.00010 0.00009 -0.00086 0.00000 0.00000 120 2PX -0.00092 -0.00008 0.00101 0.00000 0.00000 121 2PY -0.00027 0.00001 -0.00075 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00103 0.00012 123 3S -0.00026 -0.00004 -0.00261 0.00000 0.00000 124 3PX -0.00082 0.00000 0.00094 0.00000 0.00000 125 3PY -0.00033 -0.00004 -0.00060 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00090 0.00006 127 4XX 0.00000 0.00001 0.00004 0.00000 0.00000 128 4YY 0.00009 0.00002 0.00012 0.00000 0.00000 129 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 130 4XY 0.00002 -0.00001 -0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00007 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00007 0.00006 133 13 H 1S 0.00042 0.00004 0.00036 0.00000 0.00000 134 2S 0.00039 0.00003 0.00099 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05268 62 2S -0.06367 0.33030 63 2PX -0.00054 -0.00073 0.41947 64 2PY -0.00114 -0.00310 0.00033 0.42684 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32512 66 3S -0.17003 0.26136 0.00471 0.00206 0.00000 67 3PX -0.00008 0.00458 0.11985 -0.00061 0.00000 68 3PY -0.00121 0.02200 0.00031 0.13285 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.21522 70 4XX -0.01660 -0.00379 -0.00853 -0.00982 0.00000 71 4YY -0.02064 0.00309 0.01025 0.01766 0.00000 72 4ZZ -0.01106 -0.01644 -0.00020 -0.00047 0.00000 73 4XY -0.00100 0.00168 -0.01323 0.01153 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00140 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00777 76 6 C 1S 0.01740 -0.03553 -0.05928 0.05508 0.00000 77 2S -0.03539 0.06260 0.12616 -0.11062 0.00000 78 2PX 0.06003 -0.11989 -0.16725 0.16485 0.00000 79 2PY -0.05285 0.11116 0.16736 -0.13244 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.22048 81 3S 0.00913 0.01713 0.06049 -0.10098 0.00000 82 3PX 0.00397 -0.02692 -0.02754 0.03664 0.00000 83 3PY -0.00970 0.02024 0.08422 -0.02703 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.14213 85 4XX -0.00234 0.00367 -0.00806 -0.00892 0.00000 86 4YY -0.00119 0.00069 0.00274 0.01257 0.00000 87 4ZZ 0.00186 -0.00436 -0.00394 0.00478 0.00000 88 4XY 0.00537 -0.01054 -0.00711 0.00518 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00948 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00745 91 7 H 1S -0.00213 0.00505 -0.00128 -0.00729 0.00000 92 2S 0.00169 -0.00205 0.00182 0.00010 0.00000 93 8 Cl 1S -0.00044 0.00117 -0.00220 -0.00097 0.00000 94 2S 0.00173 -0.00475 0.00877 0.00426 0.00000 95 2PX 0.00428 -0.01114 0.01719 0.00885 0.00000 96 2PY 0.00449 -0.00937 0.01644 0.00527 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00294 98 3S -0.00519 0.01109 -0.02570 -0.01085 0.00000 99 3PX -0.01188 0.02801 -0.04897 -0.02525 0.00000 100 3PY -0.01227 0.02428 -0.04499 -0.01573 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00643 102 4S -0.00234 0.00436 -0.01482 -0.01416 0.00000 103 4PX -0.00576 0.01321 -0.02968 -0.01855 0.00000 104 4PY -0.00707 0.01481 -0.02670 -0.01661 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00326 106 5XX -0.00113 0.00253 -0.00371 -0.00095 0.00000 107 5YY 0.00061 -0.00154 0.00268 0.00085 0.00000 108 5ZZ -0.00006 -0.00009 -0.00115 -0.00022 0.00000 109 5XY 0.00028 -0.00065 0.00213 0.00184 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00357 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00092 112 9 H 1S 0.01253 -0.02637 0.04531 -0.00744 0.00000 113 2S 0.01509 -0.02668 0.08515 -0.01914 0.00000 114 10 H 1S -0.06070 0.11602 0.05776 0.26313 0.00000 115 2S -0.01483 0.02894 0.05109 0.22736 0.00000 116 11 H 1S 0.01247 -0.02603 -0.04350 0.01280 0.00000 117 2S 0.01483 -0.02620 -0.08524 0.01827 0.00000 118 12 O 1S 0.00219 -0.00448 -0.00669 0.00799 0.00000 119 2S -0.00436 0.00902 0.01527 -0.01440 0.00000 120 2PX 0.00311 -0.01314 -0.01023 0.01770 0.00000 121 2PY -0.00805 0.02008 0.02261 -0.02407 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01342 123 3S -0.01437 0.02963 0.04123 -0.06544 0.00000 124 3PX 0.00340 -0.01099 -0.01302 0.01914 0.00000 125 3PY -0.00523 0.01383 0.01061 -0.02212 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01082 127 4XX -0.00006 0.00038 0.00053 0.00038 0.00000 128 4YY 0.00135 -0.00313 -0.00346 0.00519 0.00000 129 4ZZ 0.00019 -0.00066 -0.00010 0.00164 0.00000 130 4XY 0.00004 -0.00029 -0.00007 0.00002 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00199 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 133 13 H 1S 0.00406 -0.00917 -0.01239 0.01251 0.00000 134 2S 0.00426 -0.01002 -0.01457 0.02017 0.00000 66 67 68 69 70 66 3S 0.23611 67 3PX 0.00236 0.04038 68 3PY 0.01319 0.00044 0.04662 69 3PZ 0.00000 0.00000 0.00000 0.14332 70 4XX -0.00491 -0.00215 -0.00269 0.00000 0.00119 71 4YY 0.00573 0.00259 0.00474 0.00000 -0.00092 72 4ZZ -0.01200 -0.00026 -0.00111 0.00000 0.00031 73 4XY 0.00217 -0.00308 0.00315 0.00000 -0.00013 74 4XZ 0.00000 0.00000 0.00000 -0.00084 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00496 0.00000 76 6 C 1S 0.00233 -0.01075 0.00510 0.00000 -0.00245 77 2S 0.02915 0.02578 -0.02969 0.00000 0.00313 78 2PX -0.13855 -0.04255 0.05463 0.00000 0.00992 79 2PY 0.06144 0.06415 -0.02021 0.00000 0.00578 80 2PZ 0.00000 0.00000 0.00000 0.14328 0.00000 81 3S -0.01531 0.00468 -0.02164 0.00000 0.00515 82 3PX -0.02986 -0.00482 0.01138 0.00000 0.00228 83 3PY 0.00346 0.02679 -0.00254 0.00000 0.00166 84 3PZ 0.00000 0.00000 0.00000 0.09320 0.00000 85 4XX -0.00023 -0.00177 -0.00173 0.00000 0.00094 86 4YY 0.00256 0.00050 0.00354 0.00000 -0.00073 87 4ZZ -0.00248 -0.00071 0.00125 0.00000 -0.00016 88 4XY -0.01007 -0.00278 0.00087 0.00000 0.00029 89 4XZ 0.00000 0.00000 0.00000 -0.00613 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00534 0.00000 91 7 H 1S 0.01759 -0.00283 0.00081 0.00000 -0.00042 92 2S 0.01504 -0.00121 -0.00270 0.00000 -0.00138 93 8 Cl 1S -0.00351 0.00037 0.00106 0.00000 -0.00005 94 2S 0.01384 -0.00122 -0.00457 0.00000 0.00025 95 2PX 0.01027 0.00581 -0.00919 0.00000 0.00020 96 2PY -0.02031 0.01201 0.00696 0.00000 0.00010 97 2PZ 0.00000 0.00000 0.00000 0.00131 0.00000 98 3S 0.00188 -0.00801 -0.00018 0.00000 -0.00005 99 3PX 0.02791 -0.02102 -0.00192 0.00000 0.00008 100 3PY 0.08536 -0.06033 -0.01682 0.00000 0.00028 101 3PZ 0.00000 0.00000 0.00000 -0.00455 0.00000 102 4S -0.00677 -0.00127 -0.00212 0.00000 0.00062 103 4PX 0.00722 -0.00921 -0.00234 0.00000 0.00058 104 4PY 0.04317 -0.03121 -0.00981 0.00000 0.00049 105 4PZ 0.00000 0.00000 0.00000 -0.00141 0.00000 106 5XX 0.00312 -0.00181 0.00026 0.00000 -0.00010 107 5YY -0.00090 0.00054 -0.00032 0.00000 0.00002 108 5ZZ -0.00088 0.00016 -0.00003 0.00000 0.00006 109 5XY 0.00221 -0.00101 -0.00054 0.00000 -0.00012 110 5XZ 0.00000 0.00000 0.00000 -0.00320 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00040 0.00000 112 9 H 1S -0.05433 0.01182 0.00513 0.00000 0.00600 113 2S -0.04400 0.02232 0.00093 0.00000 0.00294 114 10 H 1S 0.10266 0.01751 0.08719 0.00000 -0.00942 115 2S 0.03413 0.01412 0.06731 0.00000 -0.00833 116 11 H 1S -0.06158 -0.01079 0.01181 0.00000 0.00911 117 2S -0.05242 -0.02080 0.01077 0.00000 0.00790 118 12 O 1S -0.01487 -0.00959 0.00648 0.00000 0.00005 119 2S 0.03548 0.02023 -0.01376 0.00000 0.00007 120 2PX -0.00662 -0.00217 -0.01849 0.00000 -0.00010 121 2PY 0.03487 0.03263 -0.00819 0.00000 0.00089 122 2PZ 0.00000 0.00000 0.00000 -0.01386 0.00000 123 3S 0.05590 0.03511 -0.03297 0.00000 0.00024 124 3PX -0.00567 -0.00229 -0.00964 0.00000 0.00015 125 3PY 0.02163 0.01706 -0.00676 0.00000 0.00042 126 3PZ 0.00000 0.00000 0.00000 -0.00985 0.00000 127 4XX -0.00043 -0.00021 0.00185 0.00000 0.00008 128 4YY -0.00181 -0.00199 0.00072 0.00000 -0.00017 129 4ZZ -0.00090 -0.00014 0.00031 0.00000 -0.00001 130 4XY -0.00158 -0.00116 0.00051 0.00000 0.00005 131 4XZ 0.00000 0.00000 0.00000 0.00181 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 133 13 H 1S -0.01066 -0.01465 0.00597 0.00000 -0.00065 134 2S -0.01068 -0.01329 0.00686 0.00000 -0.00085 71 72 73 74 75 71 4YY 0.00176 72 4ZZ -0.00011 0.00095 73 4XY 0.00029 -0.00010 0.00117 74 4XZ 0.00000 0.00000 0.00000 0.00084 75 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00028 76 6 C 1S -0.00100 0.00188 0.00554 0.00000 0.00000 77 2S 0.00099 -0.00433 -0.01095 0.00000 0.00000 78 2PX -0.00639 0.00555 0.00914 0.00000 0.00000 79 2PY -0.01040 -0.00395 -0.00580 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.01150 -0.00889 81 3S -0.00267 -0.00162 -0.00962 0.00000 0.00000 82 3PX -0.00069 0.00118 0.00175 0.00000 0.00000 83 3PY -0.00254 -0.00071 -0.00285 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00893 -0.00592 85 4XX -0.00109 -0.00014 0.00009 0.00000 0.00000 86 4YY 0.00104 -0.00006 0.00021 0.00000 0.00000 87 4ZZ -0.00004 0.00029 0.00042 0.00000 0.00000 88 4XY -0.00010 0.00043 0.00020 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00029 90 4YZ 0.00000 0.00000 0.00000 -0.00042 0.00001 91 7 H 1S 0.00075 0.00001 0.00044 0.00000 0.00000 92 2S 0.00262 -0.00001 0.00134 0.00000 0.00000 93 8 Cl 1S -0.00013 -0.00002 -0.00001 0.00000 0.00000 94 2S 0.00049 0.00003 0.00005 0.00000 0.00000 95 2PX 0.00146 0.00004 0.00092 0.00000 0.00000 96 2PY 0.00089 0.00030 0.00069 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00223 0.00012 98 3S -0.00132 -0.00047 0.00020 0.00000 0.00000 99 3PX -0.00383 -0.00029 -0.00222 0.00000 0.00000 100 3PY -0.00254 -0.00096 -0.00141 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00605 -0.00017 102 4S -0.00079 -0.00031 0.00035 0.00000 0.00000 103 4PX -0.00208 -0.00022 -0.00062 0.00000 0.00000 104 4PY -0.00193 -0.00053 -0.00111 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00414 -0.00005 106 5XX -0.00025 -0.00003 -0.00027 0.00000 0.00000 107 5YY 0.00017 0.00002 0.00012 0.00000 0.00000 108 5ZZ 0.00000 -0.00001 0.00013 0.00000 0.00000 109 5XY 0.00019 -0.00001 0.00015 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 -0.00077 0.00006 111 5YZ 0.00000 0.00000 0.00000 -0.00036 0.00001 112 9 H 1S -0.00355 0.00087 -0.00713 0.00000 0.00000 113 2S -0.00229 0.00125 -0.00837 0.00000 0.00000 114 10 H 1S 0.01523 -0.00611 0.00660 0.00000 0.00000 115 2S 0.01365 -0.00218 0.00589 0.00000 0.00000 116 11 H 1S -0.00682 0.00089 0.00050 0.00000 0.00000 117 2S -0.00739 0.00120 0.00320 0.00000 0.00000 118 12 O 1S 0.00047 0.00022 0.00020 0.00000 0.00000 119 2S -0.00100 -0.00021 -0.00038 0.00000 0.00000 120 2PX 0.00172 -0.00109 -0.00013 0.00000 0.00000 121 2PY -0.00267 0.00009 0.00006 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00655 0.00283 123 3S -0.00252 -0.00122 -0.00212 0.00000 0.00000 124 3PX 0.00088 -0.00052 0.00028 0.00000 0.00000 125 3PY -0.00160 -0.00007 -0.00017 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00580 0.00257 127 4XX -0.00019 0.00010 0.00011 0.00000 0.00000 128 4YY 0.00045 0.00005 0.00005 0.00000 0.00000 129 4ZZ 0.00005 0.00001 0.00002 0.00000 0.00000 130 4XY -0.00005 0.00000 -0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00004 132 4YZ 0.00000 0.00000 0.00000 0.00036 -0.00015 133 13 H 1S 0.00146 0.00017 0.00012 0.00000 0.00000 134 2S 0.00204 0.00015 0.00050 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05228 77 2S -0.06161 0.32492 78 2PX -0.00251 -0.00268 0.42618 79 2PY -0.00224 0.00428 -0.00251 0.40832 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.35460 81 3S -0.16993 0.25816 0.04001 -0.01662 0.00000 82 3PX -0.00660 0.03124 0.10887 -0.00913 0.00000 83 3PY -0.00001 0.00792 0.00301 0.13957 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.24791 85 4XX -0.02074 0.00315 0.01424 0.01447 0.00000 86 4YY -0.01702 -0.00329 -0.00636 -0.01330 0.00000 87 4ZZ -0.01136 -0.01595 -0.00065 0.00028 0.00000 88 4XY -0.00092 0.00137 0.01313 -0.00876 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00878 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00285 91 7 H 1S -0.00665 0.01444 -0.01131 -0.02849 0.00000 92 2S -0.01061 0.02129 -0.01949 -0.05746 0.00000 93 8 Cl 1S 0.00010 -0.00044 0.00037 0.00027 0.00000 94 2S -0.00037 0.00175 -0.00138 -0.00131 0.00000 95 2PX 0.00047 0.00032 0.00233 -0.00166 0.00000 96 2PY 0.00030 -0.00029 0.00003 0.00189 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02461 98 3S 0.00154 -0.00444 0.00449 0.00254 0.00000 99 3PX -0.00058 0.00014 -0.00642 0.00394 0.00000 100 3PY -0.00046 0.00158 -0.00018 -0.00480 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.06646 102 4S 0.00176 -0.00287 -0.00176 0.00218 0.00000 103 4PX 0.00075 -0.00183 -0.00214 0.00340 0.00000 104 4PY -0.00059 0.00150 -0.00166 0.00222 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.04516 106 5XX -0.00005 0.00020 -0.00066 -0.00069 0.00000 107 5YY 0.00002 0.00008 -0.00035 -0.00012 0.00000 108 5ZZ 0.00029 -0.00062 0.00103 0.00023 0.00000 109 5XY 0.00011 -0.00015 -0.00016 -0.00018 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 -0.01084 111 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00396 112 9 H 1S -0.00822 0.01875 -0.02674 0.02149 0.00000 113 2S -0.01276 0.02653 -0.05005 0.03815 0.00000 114 10 H 1S 0.01315 -0.02778 0.01761 -0.04141 0.00000 115 2S 0.01709 -0.03085 0.02692 -0.08270 0.00000 116 11 H 1S -0.06130 0.11566 0.25563 0.07963 0.00000 117 2S -0.01226 0.02307 0.22007 0.07922 0.00000 118 12 O 1S -0.00486 0.00935 0.00798 -0.01759 0.00000 119 2S 0.01202 -0.02279 -0.01556 0.03957 0.00000 120 2PX 0.00151 -0.00203 0.00152 -0.00959 0.00000 121 2PY 0.01810 -0.03724 -0.01211 0.05932 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10217 123 3S 0.01583 -0.02752 -0.06196 0.09302 0.00000 124 3PX 0.00394 -0.00814 0.01109 -0.00606 0.00000 125 3PY 0.00884 -0.01827 -0.01524 0.03051 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09574 127 4XX 0.00086 -0.00182 0.00232 0.00339 0.00000 128 4YY -0.00205 0.00440 0.00185 -0.01287 0.00000 129 4ZZ 0.00038 -0.00088 0.00085 -0.00023 0.00000 130 4XY -0.00019 0.00047 0.00177 0.00232 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00068 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00675 133 13 H 1S -0.01062 0.02198 0.00609 -0.04004 0.00000 134 2S -0.01120 0.02344 0.00783 -0.05506 0.00000 81 82 83 84 85 81 3S 0.25417 82 3PX 0.03201 0.03630 83 3PY -0.00549 -0.00373 0.05650 84 3PZ 0.00000 0.00000 0.00000 0.17603 85 4XX 0.00450 0.00320 0.00426 0.00000 0.00171 86 4YY -0.00335 -0.00109 -0.00390 0.00000 -0.00091 87 4ZZ -0.01148 -0.00172 -0.00019 0.00000 -0.00009 88 4XY 0.00216 0.00293 -0.00162 0.00000 0.00023 89 4XZ 0.00000 0.00000 0.00000 -0.00576 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00208 0.00000 91 7 H 1S 0.04090 -0.00531 -0.02742 0.00000 -0.00183 92 2S 0.04051 -0.00323 -0.03627 0.00000 -0.00333 93 8 Cl 1S 0.00067 -0.00167 -0.00005 0.00000 0.00011 94 2S -0.00332 0.00704 0.00015 0.00000 -0.00048 95 2PX -0.01385 0.01203 0.00070 0.00000 -0.00063 96 2PY -0.00491 0.00354 0.00317 0.00000 -0.00041 97 2PZ 0.00000 0.00000 0.00000 -0.02323 0.00000 98 3S -0.00260 -0.00382 -0.00006 0.00000 0.00140 99 3PX 0.01222 -0.00775 -0.00578 0.00000 0.00192 100 3PY -0.00372 -0.00597 0.01329 0.00000 0.00144 101 3PZ 0.00000 0.00000 0.00000 0.06362 0.00000 102 4S -0.00199 -0.00439 0.00021 0.00000 0.00092 103 4PX 0.00316 -0.00552 -0.00227 0.00000 0.00145 104 4PY 0.00076 -0.00350 0.00768 0.00000 0.00111 105 4PZ 0.00000 0.00000 0.00000 0.04215 0.00000 106 5XX 0.00142 0.00010 -0.00096 0.00000 0.00004 107 5YY -0.00063 -0.00039 0.00057 0.00000 -0.00010 108 5ZZ -0.00100 0.00013 0.00012 0.00000 0.00010 109 5XY -0.00141 -0.00037 0.00087 0.00000 -0.00008 110 5XZ 0.00000 0.00000 0.00000 -0.00850 0.00000 111 5YZ 0.00000 0.00000 0.00000 -0.00318 0.00000 112 9 H 1S 0.04243 -0.01530 0.02253 0.00000 -0.00235 113 2S 0.03765 -0.01688 0.02760 0.00000 -0.00275 114 10 H 1S -0.05246 0.00631 -0.00647 0.00000 -0.00661 115 2S -0.04811 0.00925 -0.01789 0.00000 -0.00761 116 11 H 1S 0.11543 0.07321 0.03140 0.00000 0.01408 117 2S 0.03003 0.05233 0.02941 0.00000 0.01290 118 12 O 1S 0.02956 -0.00527 -0.00027 0.00000 -0.00026 119 2S -0.06910 0.01765 0.00216 0.00000 0.00026 120 2PX -0.07573 -0.02099 0.00587 0.00000 0.00346 121 2PY -0.08281 0.00680 0.01369 0.00000 -0.00069 122 2PZ 0.00000 0.00000 0.00000 -0.09746 0.00000 123 3S -0.10519 0.00681 0.01971 0.00000 0.00165 124 3PX -0.05610 -0.01167 0.00364 0.00000 0.00244 125 3PY -0.04118 0.00231 0.00545 0.00000 -0.00050 126 3PZ 0.00000 0.00000 0.00000 -0.08566 0.00000 127 4XX 0.00307 0.00096 0.00129 0.00000 -0.00005 128 4YY 0.00504 0.00136 -0.00471 0.00000 -0.00034 129 4ZZ -0.00052 -0.00068 0.00005 0.00000 0.00002 130 4XY 0.00441 -0.00007 0.00074 0.00000 0.00021 131 4XZ 0.00000 0.00000 0.00000 0.00174 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00510 0.00000 133 13 H 1S 0.05089 0.00624 -0.01543 0.00000 -0.00080 134 2S 0.04419 0.00277 -0.01910 0.00000 -0.00144 86 87 88 89 90 86 4YY 0.00126 87 4ZZ 0.00027 0.00091 88 4XY -0.00003 -0.00010 0.00095 89 4XZ 0.00000 0.00000 0.00000 0.00033 90 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00060 91 7 H 1S -0.00002 -0.00026 -0.00210 0.00000 0.00000 92 2S 0.00096 -0.00046 -0.00193 0.00000 0.00000 93 8 Cl 1S -0.00006 -0.00004 0.00004 0.00000 0.00000 94 2S 0.00022 0.00016 -0.00018 0.00000 0.00000 95 2PX 0.00032 0.00024 -0.00021 0.00000 0.00000 96 2PY 0.00029 0.00010 0.00006 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00036 -0.00002 98 3S -0.00051 -0.00013 0.00055 0.00000 0.00000 99 3PX -0.00091 -0.00005 0.00092 0.00000 0.00000 100 3PY -0.00122 0.00010 -0.00044 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00083 0.00000 102 4S -0.00058 -0.00012 0.00032 0.00000 0.00000 103 4PX -0.00079 -0.00006 0.00076 0.00000 0.00000 104 4PY -0.00099 -0.00001 -0.00045 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00053 -0.00005 106 5XX -0.00003 0.00000 -0.00007 0.00000 0.00000 107 5YY 0.00005 0.00001 0.00005 0.00000 0.00000 108 5ZZ -0.00004 0.00000 0.00005 0.00000 0.00000 109 5XY 0.00009 0.00003 0.00010 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00006 0.00000 111 5YZ 0.00000 0.00000 0.00000 -0.00001 0.00013 112 9 H 1S 0.00015 -0.00015 0.00008 0.00000 0.00000 113 2S 0.00012 -0.00040 -0.00102 0.00000 0.00000 114 10 H 1S 0.00939 0.00078 -0.00170 0.00000 0.00000 115 2S 0.00871 0.00126 0.00101 0.00000 0.00000 116 11 H 1S -0.00819 -0.00595 0.00731 0.00000 0.00000 117 2S -0.00768 -0.00179 0.00654 0.00000 0.00000 118 12 O 1S -0.00097 -0.00046 0.00128 0.00000 0.00000 119 2S 0.00165 0.00130 -0.00304 0.00000 0.00000 120 2PX -0.00492 -0.00003 0.00580 0.00000 0.00000 121 2PY 0.00459 0.00093 -0.00526 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00310 -0.00180 123 3S 0.00014 0.00143 -0.00493 0.00000 0.00000 124 3PX -0.00296 0.00025 0.00400 0.00000 0.00000 125 3PY 0.00240 0.00044 -0.00319 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00263 -0.00027 127 4XX 0.00028 0.00006 -0.00020 0.00000 0.00000 128 4YY 0.00016 -0.00016 0.00035 0.00000 0.00000 129 4ZZ -0.00014 0.00006 0.00007 0.00000 0.00000 130 4XY -0.00046 0.00005 0.00009 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00039 132 4YZ 0.00000 0.00000 0.00000 -0.00013 -0.00019 133 13 H 1S -0.00068 -0.00052 0.00130 0.00000 0.00000 134 2S 0.00027 -0.00087 0.00156 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21544 92 2S 0.16355 0.14596 93 8 Cl 1S -0.00112 0.00008 2.16074 94 2S 0.00443 -0.00127 -0.61781 2.38821 95 2PX 0.01299 0.00623 0.00488 -0.02375 2.07896 96 2PY -0.00280 0.00623 0.00156 -0.00773 -0.01637 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.01509 -0.00404 0.04924 -0.45012 0.04594 99 3PX -0.03835 -0.03395 -0.01267 0.06175 -0.23418 100 3PY 0.00942 -0.02631 -0.00403 0.01997 0.04308 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.00330 0.00724 0.06631 -0.28014 0.09272 103 4PX -0.01383 -0.01046 -0.00616 0.03011 -0.10880 104 4PY 0.00523 -0.01631 -0.00203 0.01006 0.04263 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX -0.00354 -0.00467 0.02419 -0.03223 -0.02122 107 5YY 0.00224 0.00276 0.02276 -0.02595 0.00527 108 5ZZ -0.00049 -0.00028 0.02244 -0.02458 0.00661 109 5XY -0.00103 0.00036 0.00060 -0.00265 -0.00857 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.01112 -0.02115 -0.00107 0.00421 0.00845 113 2S -0.01981 -0.03261 0.00025 -0.00180 0.00664 114 10 H 1S 0.00096 0.00812 -0.00062 0.00269 0.00740 115 2S 0.00184 0.01547 -0.00096 0.00403 0.01426 116 11 H 1S -0.01194 -0.02094 0.00056 -0.00228 -0.00215 117 2S -0.01890 -0.03056 0.00142 -0.00584 -0.00846 118 12 O 1S 0.00378 0.00355 -0.00003 0.00016 -0.00046 119 2S -0.00735 -0.00750 -0.00011 0.00029 0.00253 120 2PX 0.03247 0.02648 0.00101 -0.00432 -0.01298 121 2PY 0.00329 -0.01336 -0.00012 0.00048 0.00344 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.02602 -0.03027 0.00062 -0.00204 0.00053 124 3PX 0.02411 0.01860 0.00036 -0.00179 -0.01018 125 3PY 0.00517 -0.00493 -0.00012 0.00063 0.00300 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.00147 -0.00209 0.00000 0.00000 0.00010 128 4YY 0.00210 0.00390 -0.00009 0.00033 0.00072 129 4ZZ 0.00138 0.00143 -0.00007 0.00023 0.00041 130 4XY -0.00038 0.00042 -0.00005 0.00017 0.00043 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S -0.00008 0.01041 -0.00027 0.00110 0.00257 134 2S 0.01696 0.02275 -0.00024 0.00107 0.00367 96 97 98 99 100 96 2PY 2.12351 97 2PZ 0.00000 2.12653 98 3S 0.01430 0.00000 1.22650 99 3PX 0.04307 0.00000 -0.11624 0.74998 100 3PY -0.35137 0.00000 -0.03621 -0.11059 1.05011 101 3PZ 0.00000 -0.35936 0.00000 0.00000 0.00000 102 4S 0.03171 0.00000 0.51489 -0.20606 -0.07075 103 4PX 0.04318 0.00000 -0.06317 0.24929 -0.10782 104 4PY -0.22470 0.00000 -0.02021 -0.10643 0.53892 105 4PZ 0.00000 -0.23927 0.00000 0.00000 0.00000 106 5XX -0.00356 0.00000 -0.00248 0.06292 0.00974 107 5YY -0.00168 0.00000 -0.01806 -0.01416 0.00608 108 5ZZ 0.00199 0.00000 -0.02043 -0.01709 -0.00528 109 5XY -0.00845 0.00000 0.00654 0.02429 0.02563 110 5XZ 0.00000 -0.00739 0.00000 0.00000 0.00000 111 5YZ 0.00000 -0.00228 0.00000 0.00000 0.00000 112 9 H 1S 0.00919 0.00000 -0.01468 -0.02441 -0.02882 113 2S -0.00197 0.00000 -0.00304 -0.03776 0.00179 114 10 H 1S 0.00400 0.00000 -0.00702 -0.01992 -0.01202 115 2S 0.00867 0.00000 -0.00866 -0.03328 -0.02414 116 11 H 1S -0.00112 0.00000 0.00545 0.00470 0.00277 117 2S -0.00275 0.00000 0.01183 0.01697 0.00534 118 12 O 1S 0.00001 0.00000 -0.00021 0.00158 -0.00017 119 2S -0.00084 0.00000 -0.00050 -0.00529 0.00143 120 2PX -0.00009 0.00000 0.01055 0.03532 -0.00021 121 2PY -0.00035 0.00000 -0.00123 -0.00938 0.00083 122 2PZ 0.00000 -0.00310 0.00000 0.00000 0.00000 123 3S 0.00347 0.00000 0.00343 -0.00811 -0.00205 124 3PX 0.00120 0.00000 0.00689 0.03259 -0.00543 125 3PY 0.00029 0.00000 -0.00043 -0.00654 -0.00219 126 3PZ 0.00000 -0.00279 0.00000 0.00000 0.00000 127 4XX -0.00034 0.00000 -0.00013 -0.00015 0.00066 128 4YY -0.00036 0.00000 -0.00052 -0.00085 0.00018 129 4ZZ -0.00018 0.00000 -0.00031 0.00003 0.00024 130 4XY -0.00003 0.00000 -0.00029 -0.00073 0.00022 131 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 132 4YZ 0.00000 -0.00020 0.00000 0.00000 0.00000 133 13 H 1S 0.00005 0.00000 -0.00249 -0.00632 -0.00012 134 2S -0.00201 0.00000 -0.00241 -0.00836 0.00425 101 102 103 104 105 101 3PZ 1.06675 102 4S 0.00000 0.26586 103 4PX 0.00000 -0.06754 0.09430 104 4PY 0.00000 -0.02400 -0.07000 0.28288 105 4PZ 0.57422 0.00000 0.00000 0.00000 0.31217 106 5XX 0.00000 -0.01589 0.01778 0.00073 0.00000 107 5YY 0.00000 -0.00278 -0.00414 0.00370 0.00000 108 5ZZ 0.00000 -0.00171 -0.00389 -0.00112 0.00000 109 5XY 0.00000 -0.00575 0.00526 0.01009 0.00000 110 5XZ 0.02014 0.00000 0.00000 0.00000 0.00894 111 5YZ 0.00623 0.00000 0.00000 0.00000 0.00273 112 9 H 1S 0.00000 0.00355 -0.00789 -0.01082 0.00000 113 2S 0.00000 0.00733 -0.01573 0.00770 0.00000 114 10 H 1S 0.00000 -0.00854 -0.01363 -0.01195 0.00000 115 2S 0.00000 -0.00660 -0.01794 -0.01883 0.00000 116 11 H 1S 0.00000 0.00078 0.00358 0.00205 0.00000 117 2S 0.00000 0.00478 0.01156 0.00295 0.00000 118 12 O 1S 0.00000 0.00011 0.00033 0.00003 0.00000 119 2S 0.00000 -0.00085 -0.00195 0.00069 0.00000 120 2PX 0.00000 0.01018 0.02807 -0.00854 0.00000 121 2PY 0.00000 -0.00350 -0.00556 -0.00015 0.00000 122 2PZ 0.00760 0.00000 0.00000 0.00000 0.00772 123 3S 0.00000 0.00276 -0.00129 0.00012 0.00000 124 3PX 0.00000 0.00558 0.02262 -0.00904 0.00000 125 3PY 0.00000 -0.00131 -0.00374 -0.00073 0.00000 126 3PZ 0.00761 0.00000 0.00000 0.00000 0.00662 127 4XX 0.00000 -0.00044 -0.00059 0.00064 0.00000 128 4YY 0.00000 -0.00014 -0.00043 -0.00004 0.00000 129 4ZZ 0.00000 -0.00003 0.00014 -0.00001 0.00000 130 4XY 0.00000 0.00008 -0.00037 0.00035 0.00000 131 4XZ 0.00006 0.00000 0.00000 0.00000 -0.00015 132 4YZ 0.00067 0.00000 0.00000 0.00000 0.00044 133 13 H 1S 0.00000 -0.00041 -0.00439 0.00161 0.00000 134 2S 0.00000 -0.00017 -0.00462 0.00239 0.00000 106 107 108 109 110 106 5XX 0.00706 107 5YY -0.00097 0.00147 108 5ZZ -0.00133 0.00127 0.00159 109 5XY 0.00249 -0.00016 -0.00109 0.00251 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00224 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00072 112 9 H 1S -0.00221 0.00105 -0.00048 -0.00291 0.00000 113 2S -0.00152 -0.00013 -0.00030 -0.00397 0.00000 114 10 H 1S -0.00095 0.00077 -0.00016 0.00156 0.00000 115 2S -0.00249 0.00157 0.00009 0.00185 0.00000 116 11 H 1S -0.00019 -0.00037 0.00057 -0.00017 0.00000 117 2S 0.00005 -0.00042 0.00080 0.00022 0.00000 118 12 O 1S 0.00021 0.00005 -0.00005 0.00029 0.00000 119 2S -0.00063 0.00003 0.00016 -0.00063 0.00000 120 2PX -0.00110 0.00134 0.00030 0.00183 0.00000 121 2PY -0.00039 -0.00006 0.00027 -0.00087 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 123 3S -0.00041 -0.00053 0.00048 -0.00179 0.00000 124 3PX -0.00041 0.00083 0.00009 0.00143 0.00000 125 3PY -0.00006 -0.00025 0.00013 -0.00091 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 127 4XX 0.00000 0.00002 -0.00002 0.00012 0.00000 128 4YY -0.00002 0.00002 -0.00003 -0.00003 0.00000 129 4ZZ -0.00003 0.00003 0.00000 0.00001 0.00000 130 4XY -0.00001 -0.00001 -0.00001 -0.00002 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00014 133 13 H 1S 0.00012 -0.00013 -0.00019 -0.00013 0.00000 134 2S -0.00028 0.00025 -0.00016 0.00019 0.00000 111 112 113 114 115 111 5YZ 0.00027 112 9 H 1S 0.00000 0.21510 113 2S 0.00000 0.15965 0.13735 114 10 H 1S 0.00000 -0.02226 -0.02228 0.21703 115 2S 0.00000 -0.02319 -0.02333 0.16574 0.14443 116 11 H 1S 0.00000 -0.00918 -0.01785 -0.02250 -0.02419 117 2S 0.00000 -0.01854 -0.02824 -0.02339 -0.02500 118 12 O 1S 0.00000 -0.00119 -0.00262 0.00309 0.00447 119 2S 0.00000 0.00399 0.00614 -0.00523 -0.00862 120 2PX 0.00000 -0.00201 -0.00478 0.00853 0.02081 121 2PY 0.00000 0.00100 0.00621 -0.00976 -0.02304 122 2PZ 0.00170 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00360 0.01564 -0.02631 -0.03170 124 3PX 0.00000 -0.00028 -0.00425 0.00762 0.01480 125 3PY 0.00000 -0.00066 0.00327 -0.00958 -0.01648 126 3PZ 0.00154 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00008 -0.00037 -0.00007 -0.00110 128 4YY 0.00000 0.00004 -0.00063 0.00235 0.00378 129 4ZZ 0.00000 0.00043 0.00027 0.00074 0.00087 130 4XY 0.00000 0.00014 0.00003 -0.00018 0.00002 131 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 132 4YZ -0.00011 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 -0.00151 -0.00406 0.00557 0.01103 134 2S 0.00000 -0.00568 -0.00852 0.01065 0.01611 116 117 118 119 120 116 11 H 1S 0.21517 117 2S 0.16338 0.14737 118 12 O 1S 0.00561 -0.00167 2.07428 119 2S -0.01253 0.00079 -0.17694 0.50338 120 2PX 0.01000 0.05380 -0.04086 0.08786 0.66875 121 2PY -0.01869 -0.00417 -0.01084 0.01872 0.04360 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.02919 -0.00182 -0.23333 0.57609 0.19975 124 3PX 0.00994 0.04043 -0.03249 0.06948 0.44350 125 3PY -0.01462 -0.00723 -0.00560 0.01492 0.01123 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00091 -0.00106 -0.01216 -0.00998 -0.04210 128 4YY 0.00023 -0.00129 -0.02247 0.01339 0.00558 129 4ZZ 0.00014 0.00071 -0.01195 -0.00992 0.01035 130 4XY 0.00201 0.00097 0.00021 -0.00051 -0.00895 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00549 -0.01029 -0.03316 0.07653 -0.12587 134 2S 0.00291 -0.00994 0.01429 -0.03504 -0.06258 121 122 123 124 125 121 2PY 0.55133 122 2PZ 0.00000 0.81024 123 3S 0.09189 0.00000 0.69880 124 3PX 0.04847 0.00000 0.14442 0.29600 125 3PY 0.28437 0.00000 0.05324 0.01730 0.14755 126 3PZ 0.00000 0.59498 0.00000 0.00000 0.00000 127 4XX -0.00100 0.00000 -0.01754 -0.02762 -0.00007 128 4YY -0.02403 0.00000 0.01150 0.00314 -0.01234 129 4ZZ 0.00240 0.00000 -0.00928 0.00669 0.00088 130 4XY -0.03230 0.00000 -0.00521 -0.00707 -0.01654 131 4XZ 0.00000 -0.03767 0.00000 0.00000 0.00000 132 4YZ 0.00000 -0.01185 0.00000 0.00000 0.00000 133 13 H 1S -0.29567 0.00000 0.02943 -0.09149 -0.14925 134 2S -0.15448 0.00000 -0.07293 -0.04720 -0.07892 126 127 128 129 130 126 3PZ 0.43959 127 4XX 0.00000 0.00309 128 4YY 0.00000 -0.00060 0.00210 129 4ZZ 0.00000 -0.00048 -0.00012 0.00060 130 4XY 0.00000 0.00044 0.00126 -0.00021 0.00208 131 4XZ -0.02699 0.00000 0.00000 0.00000 0.00000 132 4YZ -0.00928 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00587 0.01529 -0.00502 0.01841 134 2S 0.00000 0.00321 0.00705 -0.00083 0.00903 131 132 133 134 131 4XZ 0.00193 132 4YZ 0.00041 0.00030 133 13 H 1S 0.00000 0.00000 0.19620 134 2S 0.00000 0.00000 0.08885 0.05426 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05168 2 2S -0.01473 0.34832 3 2PX 0.00000 0.00000 0.39617 4 2PY 0.00000 0.00000 0.00000 0.41299 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.34754 6 3S -0.02798 0.19111 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00483 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04123 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10970 10 4XX -0.00122 -0.00339 0.00000 0.00000 0.00000 11 4YY -0.00124 -0.00311 0.00000 0.00000 0.00000 12 4ZZ -0.00080 -0.01290 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 -0.00055 -0.00244 -0.00031 0.00000 17 2S -0.00056 0.01161 0.03537 0.00507 0.00000 18 2PX -0.00255 0.04001 0.07687 0.01437 0.00000 19 2PY -0.00026 0.00359 0.01200 -0.00086 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02156 21 3S 0.00163 -0.00298 0.04510 0.00290 0.00000 22 3PX -0.00099 0.01576 0.01583 0.01037 0.00000 23 3PY 0.00067 -0.00125 0.00473 0.00699 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03480 25 4XX -0.00020 0.00272 0.00146 0.00097 0.00000 26 4YY 0.00001 -0.00050 -0.00130 0.00005 0.00000 27 4ZZ 0.00000 -0.00033 -0.00084 -0.00007 0.00000 28 4XY -0.00007 0.00090 0.00129 0.00047 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00191 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00013 -0.00042 0.00002 0.00000 33 2PX 0.00000 -0.00032 -0.00048 0.00002 0.00000 34 2PY 0.00000 -0.00005 -0.00010 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S -0.00011 0.00019 -0.00331 -0.00048 0.00000 37 3PX -0.00015 -0.00020 -0.00052 -0.00081 0.00000 38 3PY 0.00004 -0.00060 -0.00132 0.00106 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00111 40 4XX 0.00000 0.00005 0.00024 -0.00002 0.00000 41 4YY 0.00000 0.00000 -0.00002 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 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 48 2PX 0.00000 -0.00002 -0.00001 -0.00006 0.00000 49 2PY 0.00000 -0.00001 -0.00005 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00005 -0.00085 -0.00065 -0.00116 0.00000 52 3PX 0.00008 -0.00097 0.00001 -0.00075 0.00000 53 3PY 0.00006 -0.00072 -0.00088 -0.00024 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00157 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 -0.00012 0.00000 -0.00033 0.00000 63 2PX 0.00000 -0.00007 0.00000 -0.00012 0.00000 64 2PY 0.00000 -0.00042 0.00004 -0.00078 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 66 3S -0.00006 -0.00080 -0.00060 -0.00090 0.00000 67 3PX 0.00006 -0.00091 0.00024 -0.00137 0.00000 68 3PY -0.00007 -0.00170 0.00011 0.00103 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00058 70 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 71 4YY 0.00000 0.00005 -0.00001 0.00021 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00003 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 C 1S 0.00000 -0.00055 -0.00017 -0.00249 0.00000 77 2S -0.00055 0.01162 0.00269 0.03719 0.00000 78 2PX -0.00012 0.00164 0.00036 0.00641 0.00000 79 2PY -0.00272 0.04397 0.00819 0.08786 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02098 81 3S 0.00037 0.01106 0.00382 0.02978 0.00000 82 3PX 0.00039 -0.00022 0.00803 0.00026 0.00000 83 3PY -0.00150 0.02153 0.00556 0.01712 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03217 85 4XX 0.00001 -0.00062 0.00006 -0.00156 0.00000 86 4YY -0.00024 0.00349 0.00063 0.00241 0.00000 87 4ZZ 0.00000 -0.00036 -0.00004 -0.00081 0.00000 88 4XY -0.00004 0.00052 0.00089 0.00066 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00191 91 7 H 1S 0.00000 -0.00016 -0.00048 -0.00027 0.00000 92 2S 0.00024 -0.00305 -0.00568 -0.00478 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.00000 0.00000 0.00003 0.00000 0.00000 103 4PX 0.00000 0.00010 0.00034 0.00000 0.00000 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00001 0.00001 0.00000 0.00000 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00017 -0.00001 0.00049 0.00000 116 11 H 1S 0.00000 -0.00018 -0.00019 -0.00060 0.00000 117 2S 0.00028 -0.00384 -0.00446 -0.00708 0.00000 118 12 O 1S 0.00000 -0.00008 -0.00055 -0.00045 0.00000 119 2S -0.00003 0.00097 0.01008 0.00747 0.00000 120 2PX -0.00033 0.01395 0.02276 0.02474 0.00000 121 2PY -0.00021 0.00873 0.02138 0.00793 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00462 123 3S -0.00068 -0.00457 0.01060 0.01458 0.00000 124 3PX -0.00367 0.03018 0.01432 0.03019 0.00000 125 3PY -0.00220 0.01670 0.02453 0.00036 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00757 127 4XX -0.00016 0.00266 0.00114 0.00468 0.00000 128 4YY 0.00003 -0.00046 0.00029 -0.00135 0.00000 129 4ZZ 0.00000 -0.00047 -0.00027 -0.00038 0.00000 130 4XY -0.00024 0.00198 0.00132 0.00027 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00157 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 133 13 H 1S 0.00000 -0.00044 -0.00025 -0.00161 0.00000 134 2S 0.00008 -0.00108 -0.00036 -0.00865 0.00000 6 7 8 9 10 6 3S 0.20128 7 3PX 0.00000 0.03409 8 3PY 0.00000 0.00000 0.02540 9 3PZ 0.00000 0.00000 0.00000 0.10713 10 4XX -0.00200 0.00000 0.00000 0.00000 0.00224 11 4YY -0.00240 0.00000 0.00000 0.00000 -0.00044 12 4ZZ -0.00650 0.00000 0.00000 0.00000 0.00002 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 0.00039 0.00035 -0.00005 0.00000 -0.00021 17 2S 0.00752 0.00733 0.00000 0.00000 0.00293 18 2PX 0.02845 0.00140 0.00317 0.00000 0.00060 19 2PY 0.00623 0.00546 0.00499 0.00000 0.00130 20 2PZ 0.00000 0.00000 0.00000 0.02684 0.00000 21 3S -0.01781 -0.02290 -0.00055 0.00000 0.00480 22 3PX 0.00395 -0.00008 0.00307 0.00000 0.00036 23 3PY 0.00302 -0.00118 0.00670 0.00000 0.00052 24 3PZ 0.00000 0.00000 0.00000 0.04697 0.00000 25 4XX 0.00268 0.00119 0.00014 0.00000 0.00003 26 4YY -0.00166 -0.00134 -0.00012 0.00000 -0.00007 27 4ZZ -0.00044 -0.00036 0.00003 0.00000 -0.00005 28 4XY 0.00027 -0.00001 0.00002 0.00000 -0.00012 29 4XZ 0.00000 0.00000 0.00000 0.00107 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 31 3 C 1S 0.00002 -0.00010 -0.00006 0.00000 0.00000 32 2S -0.00132 0.00012 0.00079 0.00000 0.00003 33 2PX -0.00247 0.00101 0.00107 0.00000 0.00016 34 2PY 0.00027 0.00210 0.00007 0.00000 0.00003 35 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 36 3S -0.00003 0.00473 0.00075 0.00000 -0.00003 37 3PX -0.00305 0.00476 0.00011 0.00000 0.00018 38 3PY -0.00056 0.00347 0.00166 0.00000 0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00385 0.00000 40 4XX 0.00040 0.00042 -0.00005 0.00000 0.00000 41 4YY -0.00011 -0.00012 -0.00001 0.00000 0.00000 42 4ZZ 0.00002 -0.00005 -0.00002 0.00000 0.00000 43 4XY -0.00001 -0.00003 -0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 46 4 C 1S 0.00005 0.00006 0.00006 0.00000 0.00000 47 2S -0.00079 -0.00070 -0.00083 0.00000 0.00000 48 2PX -0.00107 0.00065 -0.00106 0.00000 0.00000 49 2PY -0.00075 -0.00141 0.00075 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00122 0.00000 51 3S -0.00479 -0.00077 -0.00424 0.00000 0.00003 52 3PX -0.00276 0.00062 -0.00148 0.00000 0.00013 53 3PY -0.00269 -0.00108 0.00057 0.00000 -0.00008 54 3PZ 0.00000 0.00000 0.00000 -0.00638 0.00000 55 4XX 0.00000 0.00011 -0.00006 0.00000 0.00000 56 4YY 0.00002 -0.00008 0.00008 0.00000 0.00000 57 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 58 4XY 0.00000 0.00006 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 -0.00002 -0.00007 -0.00011 0.00000 0.00000 62 2S -0.00084 0.00081 -0.00002 0.00000 0.00000 63 2PX 0.00037 -0.00012 0.00180 0.00000 0.00000 64 2PY -0.00411 0.00273 -0.00212 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00040 0.00000 66 3S -0.00123 0.00108 0.00255 0.00000 -0.00003 67 3PX -0.00040 -0.00024 0.00114 0.00000 0.00004 68 3PY -0.00518 0.00182 0.00052 0.00000 -0.00004 69 3PZ 0.00000 0.00000 0.00000 -0.00227 0.00000 70 4XX -0.00018 -0.00001 -0.00029 0.00000 0.00000 71 4YY 0.00050 -0.00007 0.00069 0.00000 0.00000 72 4ZZ 0.00001 -0.00002 -0.00006 0.00000 0.00000 73 4XY 0.00003 -0.00004 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 76 6 C 1S 0.00002 0.00008 -0.00071 0.00000 0.00001 77 2S 0.01133 -0.00134 0.01600 0.00000 -0.00075 78 2PX 0.00331 0.01080 0.00337 0.00000 0.00006 79 2PY 0.03319 0.00038 0.00814 0.00000 -0.00201 80 2PZ 0.00000 0.00000 0.00000 0.02634 0.00000 81 3S 0.00152 -0.00107 0.00507 0.00000 -0.00274 82 3PX 0.00161 0.00512 0.00035 0.00000 -0.00007 83 3PY 0.01543 0.00022 0.00088 0.00000 -0.00216 84 3PZ 0.00000 0.00000 0.00000 0.04366 0.00000 85 4XX -0.00199 0.00004 -0.00143 0.00000 0.00004 86 4YY 0.00337 -0.00011 0.00098 0.00000 -0.00006 87 4ZZ -0.00061 0.00007 -0.00058 0.00000 0.00001 88 4XY 0.00015 -0.00015 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00107 0.00000 91 7 H 1S -0.00399 -0.00371 0.00083 0.00000 -0.00002 92 2S -0.01261 -0.00872 -0.00027 0.00000 -0.00053 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00001 0.00000 0.00000 0.00000 99 3PX 0.00014 0.00030 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S -0.00010 -0.00007 0.00000 0.00000 0.00000 103 4PX 0.00119 0.00146 0.00001 0.00000 -0.00001 104 4PY -0.00001 -0.00001 0.00013 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 5XX 0.00000 0.00002 0.00000 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00001 0.00001 -0.00001 0.00000 0.00000 113 2S 0.00019 0.00027 0.00006 0.00000 0.00000 114 10 H 1S 0.00011 -0.00004 0.00021 0.00000 0.00000 115 2S 0.00151 -0.00030 0.00201 0.00000 -0.00001 116 11 H 1S -0.00368 0.00282 -0.00347 0.00000 0.00003 117 2S -0.01326 0.00602 -0.00935 0.00000 0.00066 118 12 O 1S 0.00059 0.00011 0.00062 0.00000 -0.00009 119 2S -0.00948 -0.00587 -0.00975 0.00000 0.00175 120 2PX 0.00549 -0.00146 0.00408 0.00000 -0.00157 121 2PY 0.00612 0.00201 -0.00072 0.00000 0.00329 122 2PZ 0.00000 0.00000 0.00000 0.00568 0.00000 123 3S -0.02469 -0.00914 -0.01746 0.00000 0.00533 124 3PX 0.01175 0.00452 0.00610 0.00000 -0.00253 125 3PY 0.01136 0.00162 -0.00285 0.00000 0.00362 126 3PZ 0.00000 0.00000 0.00000 0.00758 0.00000 127 4XX 0.00176 -0.00126 0.00126 0.00000 -0.00012 128 4YY -0.00083 0.00016 -0.00084 0.00000 -0.00028 129 4ZZ -0.00050 0.00089 0.00015 0.00000 0.00001 130 4XY 0.00066 0.00001 -0.00002 0.00000 0.00024 131 4XZ 0.00000 0.00000 0.00000 0.00078 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00030 0.00000 133 13 H 1S -0.00396 -0.00240 -0.00468 0.00000 -0.00011 134 2S -0.00318 -0.00080 -0.00408 0.00000 -0.00100 11 12 13 14 15 11 4YY 0.00179 12 4ZZ 0.00011 0.00124 13 4XY 0.00000 0.00000 0.00272 14 4XZ 0.00000 0.00000 0.00000 0.00164 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00138 16 2 C 1S 0.00001 0.00000 -0.00008 0.00000 0.00000 17 2S -0.00069 -0.00033 0.00085 0.00000 0.00000 18 2PX -0.00162 -0.00060 0.00190 0.00000 0.00000 19 2PY 0.00005 -0.00011 0.00070 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00282 0.00006 21 3S -0.00287 0.00029 0.00067 0.00000 0.00000 22 3PX -0.00117 -0.00034 0.00015 0.00000 0.00000 23 3PY -0.00035 0.00015 -0.00004 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00207 0.00003 25 4XX -0.00006 -0.00006 -0.00008 0.00000 0.00000 26 4YY 0.00003 0.00001 -0.00001 0.00000 0.00000 27 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 28 4XY 0.00000 -0.00001 -0.00011 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 30 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX -0.00001 0.00000 0.00004 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 36 3S 0.00004 -0.00005 0.00009 0.00000 0.00000 37 3PX 0.00005 -0.00008 0.00009 0.00000 0.00000 38 3PY 0.00003 -0.00001 -0.00012 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00024 -0.00004 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 0.00001 0.00000 0.00000 0.00000 52 3PX -0.00012 0.00001 0.00001 0.00000 0.00000 53 3PY 0.00008 0.00001 0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00002 0.00000 0.00000 63 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00012 0.00000 0.00007 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 3S 0.00018 -0.00002 0.00013 0.00000 0.00000 67 3PX 0.00003 -0.00001 -0.00007 0.00000 0.00000 68 3PY 0.00029 -0.00001 0.00010 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00029 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00025 0.00000 -0.00005 0.00000 0.00000 77 2S 0.00341 -0.00031 0.00047 0.00000 0.00000 78 2PX 0.00067 -0.00006 0.00144 0.00000 0.00000 79 2PY 0.00128 -0.00058 0.00114 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00264 81 3S 0.00442 -0.00046 0.00024 0.00000 0.00000 82 3PX -0.00003 0.00005 0.00016 0.00000 0.00000 83 3PY 0.00090 -0.00047 0.00005 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00193 85 4XX -0.00004 0.00001 -0.00001 0.00000 0.00000 86 4YY -0.00002 -0.00007 -0.00005 0.00000 0.00000 87 4ZZ -0.00006 0.00002 -0.00001 0.00000 0.00000 88 4XY -0.00005 0.00000 -0.00020 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 90 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00002 91 7 H 1S 0.00003 0.00000 0.00008 0.00000 0.00000 92 2S 0.00058 0.00013 0.00030 0.00000 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00001 0.00000 0.00000 0.00000 0.00000 116 11 H 1S 0.00000 0.00000 0.00010 0.00000 0.00000 117 2S -0.00050 0.00012 0.00039 0.00000 0.00000 118 12 O 1S 0.00001 0.00000 -0.00019 0.00000 0.00000 119 2S -0.00013 -0.00017 0.00319 0.00000 0.00000 120 2PX 0.00213 -0.00038 0.00351 0.00000 0.00000 121 2PY -0.00085 -0.00027 0.00169 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00227 0.00164 123 3S -0.00140 -0.00106 0.00305 0.00000 0.00000 124 3PX 0.00400 -0.00189 0.00104 0.00000 0.00000 125 3PY -0.00138 -0.00121 0.00014 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00358 0.00258 127 4XX 0.00017 -0.00008 0.00020 0.00000 0.00000 128 4YY 0.00008 0.00002 -0.00005 0.00000 0.00000 129 4ZZ -0.00002 0.00003 -0.00007 0.00000 0.00000 130 4XY -0.00014 -0.00007 0.00007 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00017 0.00020 132 4YZ 0.00000 0.00000 0.00000 -0.00009 -0.00004 133 13 H 1S 0.00045 0.00001 -0.00001 0.00000 0.00000 134 2S 0.00121 0.00018 -0.00019 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05225 17 2S -0.01334 0.32302 18 2PX 0.00000 0.00000 0.40772 19 2PY 0.00000 0.00000 0.00000 0.41392 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37224 21 3S -0.03299 0.22117 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08462 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06902 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15173 25 4XX -0.00138 -0.00177 0.00000 0.00000 0.00000 26 4YY -0.00165 0.00230 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01154 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 -0.00057 -0.00161 -0.00133 0.00000 32 2S -0.00058 0.01201 0.02512 0.02015 0.00000 33 2PX -0.00140 0.02075 0.01672 0.03322 0.00000 34 2PY -0.00137 0.02164 0.03746 0.01352 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02211 36 3S 0.00025 0.00858 0.01608 0.01763 0.00000 37 3PX -0.00032 0.01131 -0.00016 0.00775 0.00000 38 3PY -0.00091 0.00965 0.01329 -0.00059 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02973 40 4XX -0.00004 0.00049 -0.00141 0.00181 0.00000 41 4YY -0.00003 0.00022 0.00094 -0.00118 0.00000 42 4ZZ 0.00000 -0.00037 -0.00045 -0.00043 0.00000 43 4XY -0.00021 0.00228 0.00154 0.00086 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00133 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00006 -0.00029 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 49 2PY 0.00000 -0.00036 -0.00018 -0.00079 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 51 3S -0.00002 -0.00069 -0.00001 -0.00379 0.00000 52 3PX -0.00005 0.00038 -0.00026 0.00174 0.00000 53 3PY 0.00000 -0.00154 0.00017 -0.00535 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00167 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00003 0.00010 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00000 -0.00002 -0.00001 -0.00009 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 3S 0.00004 -0.00057 -0.00007 -0.00134 0.00000 67 3PX 0.00000 -0.00003 -0.00020 -0.00024 0.00000 68 3PY 0.00009 -0.00101 0.00001 -0.00037 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00149 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00010 -0.00022 -0.00014 0.00000 78 2PX 0.00000 -0.00012 -0.00020 -0.00013 0.00000 79 2PY 0.00000 -0.00026 -0.00046 -0.00027 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00003 -0.00144 -0.00289 -0.00332 0.00000 82 3PX -0.00011 0.00053 0.00117 -0.00091 0.00000 83 3PY 0.00014 -0.00247 -0.00420 -0.00266 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00030 85 4XX 0.00000 0.00001 0.00003 0.00002 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00002 0.00007 0.00005 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 91 7 H 1S -0.00203 0.03160 0.00510 0.09341 0.00000 92 2S -0.00113 0.01058 0.00313 0.05844 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 -0.00005 -0.00023 0.00000 0.00000 99 3PX 0.00000 -0.00034 -0.00121 -0.00006 0.00000 100 3PY 0.00000 -0.00003 -0.00006 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 102 4S 0.00001 0.00008 -0.00113 -0.00001 0.00000 103 4PX 0.00020 -0.00292 -0.00758 -0.00039 0.00000 104 4PY 0.00003 -0.00044 -0.00056 0.00013 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 106 5XX 0.00000 0.00000 0.00003 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00001 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00013 0.00014 0.00032 0.00000 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00014 0.00038 0.00011 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 120 2PX 0.00000 -0.00008 -0.00036 -0.00001 0.00000 121 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 123 3S 0.00000 0.00026 -0.00068 -0.00036 0.00000 124 3PX 0.00010 -0.00244 -0.00692 -0.00033 0.00000 125 3PY 0.00000 0.00009 -0.00029 -0.00009 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 127 4XX 0.00000 0.00000 0.00007 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 -0.00003 -0.00010 0.00000 0.00000 134 2S 0.00002 -0.00046 -0.00118 0.00083 0.00000 21 22 23 24 25 21 3S 0.35835 22 3PX 0.00000 0.07182 23 3PY 0.00000 0.00000 0.05536 24 3PZ 0.00000 0.00000 0.00000 0.19365 25 4XX -0.00272 0.00000 0.00000 0.00000 0.00099 26 4YY 0.00318 0.00000 0.00000 0.00000 -0.00024 27 4ZZ -0.00766 0.00000 0.00000 0.00000 0.00008 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 0.00004 -0.00074 -0.00076 0.00000 -0.00003 32 2S 0.00879 0.00903 0.01224 0.00000 0.00024 33 2PX 0.01425 -0.00034 0.00693 0.00000 -0.00088 34 2PY 0.00813 0.02047 -0.00030 0.00000 0.00093 35 2PZ 0.00000 0.00000 0.00000 0.03154 0.00000 36 3S -0.02265 0.00139 0.00592 0.00000 0.00115 37 3PX -0.00031 -0.00171 -0.00098 0.00000 -0.00055 38 3PY -0.01325 0.00786 0.00433 0.00000 0.00057 39 3PZ 0.00000 0.00000 0.00000 0.04576 0.00000 40 4XX 0.00089 -0.00085 0.00063 0.00000 0.00010 41 4YY -0.00014 0.00041 -0.00081 0.00000 -0.00014 42 4ZZ -0.00056 -0.00019 -0.00036 0.00000 -0.00001 43 4XY 0.00119 0.00001 -0.00001 0.00000 -0.00007 44 4XZ 0.00000 0.00000 0.00000 0.00098 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00099 0.00000 46 4 C 1S -0.00002 0.00006 -0.00010 0.00000 0.00000 47 2S -0.00077 -0.00078 -0.00040 0.00000 0.00000 48 2PX -0.00103 0.00032 -0.00145 0.00000 0.00000 49 2PY -0.00232 -0.00320 -0.00015 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00187 0.00000 51 3S -0.00483 -0.00093 -0.00588 0.00000 -0.00008 52 3PX -0.00057 -0.00011 0.00055 0.00000 0.00001 53 3PY -0.00505 -0.00246 -0.00434 0.00000 -0.00019 54 3PZ 0.00000 0.00000 0.00000 -0.00837 0.00000 55 4XX -0.00004 0.00003 -0.00016 0.00000 0.00000 56 4YY 0.00020 0.00005 0.00046 0.00000 0.00000 57 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00006 -0.00006 0.00007 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00023 0.00000 61 5 C 1S 0.00004 0.00000 0.00012 0.00000 0.00000 62 2S -0.00079 0.00001 -0.00183 0.00000 0.00000 63 2PX -0.00014 -0.00008 -0.00016 0.00000 0.00000 64 2PY -0.00190 0.00001 -0.00242 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00165 0.00000 66 3S -0.00381 -0.00009 -0.00531 0.00000 0.00000 67 3PX -0.00007 -0.00046 -0.00032 0.00000 0.00000 68 3PY -0.00383 0.00007 -0.00058 0.00000 -0.00002 69 3PZ 0.00000 0.00000 0.00000 -0.00800 0.00000 70 4XX 0.00003 0.00001 -0.00001 0.00000 0.00000 71 4YY -0.00003 -0.00004 0.00012 0.00000 0.00000 72 4ZZ 0.00001 0.00000 0.00002 0.00000 0.00000 73 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 C 1S 0.00005 0.00013 -0.00003 0.00000 0.00000 77 2S -0.00196 -0.00231 -0.00070 0.00000 0.00000 78 2PX -0.00340 -0.00213 -0.00154 0.00000 0.00000 79 2PY -0.00327 -0.00540 0.00070 0.00000 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 81 3S -0.00853 -0.00576 -0.00631 0.00000 -0.00008 82 3PX 0.00029 0.00001 -0.00101 0.00000 0.00001 83 3PY -0.00947 -0.00780 -0.00134 0.00000 -0.00015 84 3PZ 0.00000 0.00000 0.00000 -0.00133 0.00000 85 4XX 0.00024 0.00034 0.00001 0.00000 0.00000 86 4YY -0.00016 -0.00024 0.00002 0.00000 0.00000 87 4ZZ 0.00004 0.00004 0.00001 0.00000 0.00000 88 4XY 0.00018 0.00011 0.00014 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00023 0.00000 91 7 H 1S 0.04191 0.00088 0.04195 0.00000 -0.00111 92 2S 0.01956 0.00101 0.03584 0.00000 -0.00263 93 8 Cl 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 94 2S -0.00005 0.00028 -0.00003 0.00000 0.00000 95 2PX 0.00007 0.00029 -0.00002 0.00000 0.00000 96 2PY 0.00004 0.00002 -0.00002 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 98 3S -0.00030 -0.00187 0.00022 0.00000 0.00001 99 3PX -0.00714 -0.00441 -0.00045 0.00000 0.00016 100 3PY -0.00151 0.00036 0.00040 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00231 0.00000 102 4S 0.00192 -0.00134 0.00017 0.00000 -0.00011 103 4PX -0.01389 -0.00696 -0.00067 0.00000 0.00065 104 4PY -0.00410 0.00010 0.00104 0.00000 0.00002 105 4PZ 0.00000 0.00000 0.00000 -0.00741 0.00000 106 5XX -0.00030 0.00019 0.00000 0.00000 0.00001 107 5YY 0.00006 -0.00014 0.00000 0.00000 0.00000 108 5ZZ 0.00003 -0.00001 0.00000 0.00000 0.00000 109 5XY 0.00001 0.00011 0.00001 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00019 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00008 0.00015 0.00012 0.00000 0.00000 113 2S 0.00120 0.00146 0.00121 0.00000 0.00000 114 10 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 115 2S 0.00019 -0.00001 0.00053 0.00000 0.00000 116 11 H 1S 0.00012 0.00027 0.00005 0.00000 0.00000 117 2S 0.00228 0.00294 0.00065 0.00000 0.00000 118 12 O 1S -0.00004 0.00000 0.00001 0.00000 0.00000 119 2S 0.00029 -0.00011 0.00000 0.00000 0.00000 120 2PX -0.00712 -0.00047 0.00144 0.00000 0.00002 121 2PY 0.00017 -0.00050 0.00009 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00156 0.00000 123 3S 0.00541 -0.00195 -0.00097 0.00000 0.00006 124 3PX -0.03224 -0.00234 0.00440 0.00000 0.00045 125 3PY 0.00044 -0.00151 0.00003 0.00000 0.00003 126 3PZ 0.00000 0.00000 0.00000 -0.00925 0.00000 127 4XX -0.00086 0.00062 0.00025 0.00000 0.00001 128 4YY -0.00009 -0.00021 0.00000 0.00000 0.00000 129 4ZZ 0.00012 -0.00009 -0.00003 0.00000 0.00000 130 4XY 0.00005 -0.00006 0.00004 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 133 13 H 1S -0.00227 0.00082 0.00132 0.00000 0.00000 134 2S -0.00507 -0.00012 0.00237 0.00000 -0.00008 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00003 0.00095 28 4XY 0.00000 0.00000 0.00102 29 4XZ 0.00000 0.00000 0.00000 0.00068 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 31 3 C 1S -0.00004 0.00000 -0.00019 0.00000 0.00000 32 2S 0.00061 -0.00038 0.00221 0.00000 0.00000 33 2PX 0.00102 -0.00043 0.00144 0.00000 0.00000 34 2PY -0.00094 -0.00035 0.00092 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00115 0.00100 36 3S -0.00015 -0.00064 0.00083 0.00000 0.00000 37 3PX 0.00031 -0.00035 0.00000 0.00000 0.00000 38 3PY -0.00051 -0.00028 -0.00003 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00076 0.00058 40 4XX -0.00031 -0.00001 -0.00004 0.00000 0.00000 41 4YY 0.00008 -0.00001 -0.00003 0.00000 0.00000 42 4ZZ -0.00001 0.00002 -0.00004 0.00000 0.00000 43 4XY 0.00003 -0.00005 0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00005 45 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00017 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 51 3S 0.00026 0.00000 0.00002 0.00000 0.00000 52 3PX -0.00008 -0.00001 -0.00003 0.00000 0.00000 53 3PY 0.00068 -0.00001 0.00002 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00008 0.00009 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 0.00001 0.00001 0.00000 0.00000 67 3PX -0.00001 0.00000 -0.00002 0.00000 0.00000 68 3PY 0.00007 0.00001 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 79 2PY 0.00005 0.00000 0.00008 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 3S 0.00018 0.00003 0.00009 0.00000 0.00000 82 3PX -0.00002 -0.00002 0.00009 0.00000 0.00000 83 3PY 0.00036 0.00004 0.00011 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00021 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00644 -0.00071 0.00078 0.00000 0.00000 92 2S 0.00562 -0.00063 0.00016 0.00000 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX -0.00002 0.00000 -0.00001 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.00003 0.00000 -0.00001 0.00000 0.00000 103 4PX -0.00033 0.00006 -0.00004 0.00000 0.00000 104 4PY 0.00001 0.00001 0.00001 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 106 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00002 0.00000 0.00000 0.00000 0.00000 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00002 0.00000 0.00003 0.00000 0.00000 124 3PX -0.00010 0.00005 0.00014 0.00000 0.00000 125 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00011 0.00000 -0.00004 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05213 32 2S -0.01479 0.34585 33 2PX 0.00000 0.00000 0.33882 34 2PY 0.00000 0.00000 0.00000 0.44353 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37111 36 3S -0.03163 0.22497 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.06827 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06927 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13164 40 4XX -0.00147 -0.00081 0.00000 0.00000 0.00000 41 4YY -0.00137 -0.00131 0.00000 0.00000 0.00000 42 4ZZ -0.00085 -0.01184 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00058 -0.00008 -0.00267 0.00000 47 2S -0.00056 0.01173 0.00096 0.04009 0.00000 48 2PX -0.00014 0.00244 0.00180 0.00533 0.00000 49 2PY -0.00288 0.04420 0.00349 0.09131 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02269 51 3S -0.00027 0.01134 0.00129 0.02717 0.00000 52 3PX 0.00002 -0.00044 0.00406 0.00418 0.00000 53 3PY -0.00159 0.02222 0.00080 0.01447 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03245 55 4XX 0.00001 -0.00071 0.00004 -0.00156 0.00000 56 4YY -0.00026 0.00373 0.00063 0.00219 0.00000 57 4ZZ 0.00000 -0.00040 -0.00003 -0.00081 0.00000 58 4XY -0.00002 0.00026 0.00097 0.00080 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00214 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00013 -0.00009 -0.00024 0.00000 63 2PX 0.00000 -0.00028 -0.00002 -0.00039 0.00000 64 2PY 0.00000 -0.00026 -0.00005 -0.00029 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S 0.00002 -0.00130 -0.00165 -0.00042 0.00000 67 3PX 0.00016 -0.00280 -0.00121 -0.00125 0.00000 68 3PY -0.00008 0.00008 -0.00015 0.00113 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 70 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00001 0.00005 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00003 0.00012 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00002 0.00000 0.00000 78 2PX 0.00000 -0.00004 -0.00008 -0.00002 0.00000 79 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00005 -0.00084 -0.00099 -0.00036 0.00000 82 3PX 0.00012 -0.00174 -0.00146 -0.00009 0.00000 83 3PY 0.00000 -0.00004 -0.00015 -0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00176 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00016 -0.00015 -0.00057 0.00000 92 2S 0.00014 -0.00227 -0.00148 -0.00951 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00038 -0.00004 0.00000 95 2PX 0.00000 -0.00025 -0.00153 -0.00018 0.00000 96 2PY 0.00000 -0.00003 -0.00018 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 98 3S 0.00001 -0.00106 0.00922 0.00101 0.00000 99 3PX -0.00088 0.01903 0.06974 0.00899 0.00000 100 3PY -0.00009 0.00203 0.00893 -0.00118 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00144 102 4S 0.00142 -0.01677 -0.00903 -0.00085 0.00000 103 4PX 0.00002 0.00170 0.02198 0.00320 0.00000 104 4PY 0.00000 0.00013 0.00309 -0.00464 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00142 106 5XX -0.00006 0.00290 0.00528 0.00164 0.00000 107 5YY 0.00000 -0.00015 -0.00028 0.00000 0.00000 108 5ZZ 0.00000 -0.00018 -0.00048 -0.00005 0.00000 109 5XY -0.00002 0.00069 0.00210 0.00016 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00142 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00015 112 9 H 1S 0.00000 -0.00018 0.00000 -0.00075 0.00000 113 2S 0.00017 -0.00253 -0.00051 -0.01011 0.00000 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00001 0.00019 0.00005 0.00041 0.00000 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00001 0.00001 0.00000 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00001 0.00000 0.00000 124 3PX 0.00000 0.00002 0.00004 0.00002 0.00000 125 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 36 37 38 39 40 36 3S 0.27217 37 3PX 0.00000 0.05886 38 3PY 0.00000 0.00000 0.05638 39 3PZ 0.00000 0.00000 0.00000 0.14491 40 4XX 0.00194 0.00000 0.00000 0.00000 0.00236 41 4YY -0.00199 0.00000 0.00000 0.00000 -0.00032 42 4ZZ -0.00775 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 0.00034 0.00004 -0.00098 0.00000 0.00001 47 2S 0.00798 0.00128 0.01688 0.00000 -0.00063 48 2PX -0.00041 0.00876 0.00209 0.00000 0.00008 49 2PY 0.03644 -0.00016 0.01227 0.00000 -0.00149 50 2PZ 0.00000 0.00000 0.00000 0.03176 0.00000 51 3S -0.00359 0.00244 -0.00118 0.00000 -0.00239 52 3PX -0.00186 0.00596 0.00199 0.00000 -0.00018 53 3PY 0.02015 0.00012 0.00089 0.00000 -0.00166 54 3PZ 0.00000 0.00000 0.00000 0.04959 0.00000 55 4XX -0.00163 -0.00002 -0.00150 0.00000 0.00004 56 4YY 0.00309 -0.00007 0.00086 0.00000 -0.00009 57 4ZZ -0.00062 -0.00004 -0.00054 0.00000 0.00001 58 4XY 0.00024 0.00039 0.00006 0.00000 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00130 0.00000 61 5 C 1S -0.00005 -0.00013 0.00007 0.00000 0.00000 62 2S -0.00038 0.00108 -0.00196 0.00000 0.00002 63 2PX -0.00030 0.00139 -0.00033 0.00000 0.00004 64 2PY -0.00295 0.00219 -0.00350 0.00000 0.00003 65 2PZ 0.00000 0.00000 0.00000 -0.00072 0.00000 66 3S 0.00070 -0.00052 -0.00067 0.00000 0.00020 67 3PX -0.00195 0.00007 0.00072 0.00000 0.00029 68 3PY -0.00285 0.00095 -0.00056 0.00000 0.00008 69 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 70 4XX -0.00013 0.00008 -0.00015 0.00000 0.00000 71 4YY 0.00024 -0.00013 0.00038 0.00000 0.00000 72 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 73 4XY 0.00020 0.00006 0.00018 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00022 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6 C 1S 0.00004 0.00007 0.00002 0.00000 0.00000 77 2S -0.00061 -0.00072 -0.00022 0.00000 0.00000 78 2PX -0.00120 -0.00008 -0.00036 0.00000 0.00000 79 2PY 0.00006 -0.00024 -0.00020 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00155 0.00000 81 3S -0.00340 -0.00118 -0.00177 0.00000 -0.00005 82 3PX -0.00533 -0.00067 0.00003 0.00000 0.00013 83 3PY 0.00019 0.00013 -0.00030 0.00000 -0.00005 84 3PZ 0.00000 0.00000 0.00000 -0.00800 0.00000 85 4XX -0.00003 0.00012 -0.00006 0.00000 0.00000 86 4YY 0.00003 -0.00004 0.00002 0.00000 0.00000 87 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00317 -0.00044 -0.00045 0.00000 -0.00002 92 2S -0.00938 -0.00143 -0.00669 0.00000 -0.00058 93 8 Cl 1S -0.00005 0.00005 0.00001 0.00000 0.00000 94 2S 0.00191 -0.00130 -0.00019 0.00000 -0.00008 95 2PX -0.00102 -0.00287 -0.00079 0.00000 -0.00012 96 2PY -0.00012 -0.00076 -0.00043 0.00000 -0.00004 97 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 98 3S -0.01507 0.00138 0.00016 0.00000 0.00231 99 3PX 0.04057 0.03886 0.01114 0.00000 0.00449 100 3PY 0.00483 0.01117 0.00754 0.00000 0.00211 101 3PZ 0.00000 0.00000 0.00000 0.00311 0.00000 102 4S -0.04317 -0.02109 -0.00207 0.00000 0.00032 103 4PX 0.01394 0.00932 0.00565 0.00000 0.00198 104 4PY 0.00224 0.00549 0.00995 0.00000 0.00153 105 4PZ 0.00000 0.00000 0.00000 -0.00313 0.00000 106 5XX 0.00564 0.00497 0.00140 0.00000 0.00050 107 5YY -0.00068 -0.00052 -0.00027 0.00000 -0.00005 108 5ZZ -0.00102 -0.00157 -0.00017 0.00000 -0.00003 109 5XY 0.00063 0.00067 0.00026 0.00000 0.00017 110 5XZ 0.00000 0.00000 0.00000 0.00193 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00021 0.00000 112 9 H 1S -0.00436 0.00029 -0.00213 0.00000 -0.00001 113 2S -0.01352 0.00012 -0.00873 0.00000 -0.00006 114 10 H 1S 0.00011 -0.00007 0.00029 0.00000 0.00000 115 2S 0.00143 -0.00055 0.00288 0.00000 -0.00002 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00007 0.00002 0.00000 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 120 2PX 0.00010 0.00017 0.00012 0.00000 0.00000 121 2PY -0.00001 -0.00003 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00009 -0.00010 -0.00002 0.00000 0.00000 124 3PX 0.00148 0.00180 0.00125 0.00000 0.00000 125 3PY -0.00008 -0.00015 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 127 4XX 0.00002 0.00003 0.00002 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00002 0.00004 0.00003 0.00000 0.00000 134 2S 0.00022 0.00021 0.00009 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00119 42 4ZZ 0.00007 0.00096 43 4XY 0.00000 0.00000 0.00182 44 4XZ 0.00000 0.00000 0.00000 0.00101 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 46 4 C 1S -0.00025 0.00000 -0.00003 0.00000 0.00000 47 2S 0.00328 -0.00037 0.00036 0.00000 0.00000 48 2PX 0.00051 -0.00002 0.00156 0.00000 0.00000 49 2PY 0.00067 -0.00083 0.00079 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00007 0.00244 51 3S 0.00416 -0.00066 0.00017 0.00000 0.00000 52 3PX 0.00030 0.00004 0.00047 0.00000 0.00000 53 3PY 0.00040 -0.00062 0.00005 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00005 0.00174 55 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00003 -0.00006 -0.00007 0.00000 0.00000 57 4ZZ -0.00006 0.00002 -0.00001 0.00000 0.00000 58 4XY -0.00006 -0.00001 -0.00018 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00003 0.00000 0.00000 63 2PX 0.00002 0.00000 0.00011 0.00000 0.00000 64 2PY 0.00001 0.00000 0.00006 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 3S -0.00008 0.00001 0.00015 0.00000 0.00000 67 3PX -0.00006 0.00003 0.00011 0.00000 0.00000 68 3PY 0.00002 -0.00004 0.00009 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00026 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 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00002 -0.00001 0.00000 0.00000 82 3PX 0.00000 0.00003 -0.00001 0.00000 0.00000 83 3PY 0.00002 0.00000 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00011 0.00000 0.00002 0.00000 0.00000 92 2S 0.00096 0.00006 -0.00005 0.00000 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 95 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 98 3S -0.00024 -0.00011 0.00055 0.00000 0.00000 99 3PX -0.00050 -0.00051 0.00239 0.00000 0.00000 100 3PY -0.00009 -0.00006 0.00040 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00188 0.00020 102 4S 0.00005 0.00032 0.00002 0.00000 0.00000 103 4PX -0.00022 -0.00023 0.00041 0.00000 0.00000 104 4PY -0.00061 -0.00003 0.00074 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00154 0.00017 106 5XX -0.00007 -0.00005 0.00019 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 109 5XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00002 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00008 0.00000 0.00004 0.00000 0.00000 113 2S 0.00022 0.00007 0.00022 0.00000 0.00000 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05226 47 2S -0.01357 0.32652 48 2PX 0.00000 0.00000 0.42288 49 2PY 0.00000 0.00000 0.00000 0.40758 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.35453 51 3S -0.03124 0.20886 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07273 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07093 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13864 55 4XX -0.00152 0.00041 0.00000 0.00000 0.00000 56 4YY -0.00146 -0.00060 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01144 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 -0.00052 -0.00250 -0.00023 0.00000 62 2S -0.00052 0.01078 0.03778 0.00374 0.00000 63 2PX -0.00251 0.03877 0.08043 0.01084 0.00000 64 2PY -0.00024 0.00341 0.01042 -0.00081 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02101 66 3S 0.00041 0.00703 0.03312 0.00068 0.00000 67 3PX -0.00136 0.01829 0.01223 0.00447 0.00000 68 3PY 0.00003 0.00237 0.00237 0.00412 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03084 70 4XX -0.00022 0.00292 0.00064 0.00098 0.00000 71 4YY 0.00001 -0.00056 -0.00110 0.00006 0.00000 72 4ZZ 0.00000 -0.00034 -0.00077 -0.00004 0.00000 73 4XY -0.00006 0.00067 0.00163 0.00077 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00214 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00035 0.00000 0.00000 78 2PX 0.00000 -0.00032 -0.00093 0.00001 0.00000 79 2PY 0.00000 -0.00003 -0.00010 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 81 3S -0.00006 -0.00009 -0.00234 -0.00075 0.00000 82 3PX -0.00011 -0.00046 -0.00196 -0.00071 0.00000 83 3PY 0.00004 -0.00051 -0.00190 0.00013 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00178 85 4XX 0.00000 0.00004 0.00021 -0.00001 0.00000 86 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 -0.00001 0.00050 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 -0.00004 -0.00014 -0.00008 0.00000 99 3PX 0.00000 -0.00011 -0.00024 -0.00038 0.00000 100 3PY 0.00000 -0.00022 -0.00039 -0.00032 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 102 4S 0.00000 0.00012 -0.00073 -0.00055 0.00000 103 4PX 0.00003 -0.00030 -0.00138 -0.00219 0.00000 104 4PY 0.00017 -0.00274 -0.00279 -0.00223 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 106 5XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 107 5YY 0.00000 0.00000 0.00001 0.00001 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00001 0.00003 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.00209 0.03265 0.05503 0.04449 0.00000 113 2S -0.00138 0.01312 0.03292 0.02726 0.00000 114 10 H 1S 0.00000 -0.00020 -0.00039 -0.00032 0.00000 115 2S 0.00023 -0.00318 -0.00497 -0.00488 0.00000 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00013 0.00046 -0.00001 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.25895 52 3PX 0.00000 0.04676 53 3PY 0.00000 0.00000 0.04528 54 3PZ 0.00000 0.00000 0.00000 0.17028 55 4XX 0.00086 0.00000 0.00000 0.00000 0.00116 56 4YY -0.00013 0.00000 0.00000 0.00000 -0.00019 57 4ZZ -0.00720 0.00000 0.00000 0.00000 0.00002 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 0.00044 -0.00096 -0.00023 0.00000 -0.00022 62 2S 0.00673 0.01831 0.00100 0.00000 0.00298 63 2PX 0.02556 0.01265 0.00704 0.00000 0.00095 64 2PY 0.00512 0.00231 0.00332 0.00000 0.00132 65 2PZ 0.00000 0.00000 0.00000 0.03110 0.00000 66 3S -0.01448 0.01606 -0.00096 0.00000 0.00257 67 3PX 0.00767 0.00085 0.00383 0.00000 0.00051 68 3PY 0.00279 0.00060 0.00532 0.00000 0.00021 69 3PZ 0.00000 0.00000 0.00000 0.04936 0.00000 70 4XX 0.00355 0.00025 0.00044 0.00000 0.00010 71 4YY -0.00207 -0.00113 -0.00020 0.00000 -0.00009 72 4ZZ -0.00042 -0.00056 -0.00001 0.00000 -0.00005 73 4XY 0.00014 0.00010 0.00013 0.00000 -0.00011 74 4XZ 0.00000 0.00000 0.00000 0.00153 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 76 6 C 1S -0.00004 0.00002 -0.00004 0.00000 0.00000 77 2S -0.00039 -0.00203 0.00036 0.00000 0.00003 78 2PX -0.00387 -0.00571 0.00114 0.00000 0.00014 79 2PY 0.00053 0.00025 -0.00056 0.00000 0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00166 0.00000 81 3S 0.00439 -0.00440 -0.00027 0.00000 0.00026 82 3PX -0.00322 -0.00434 0.00012 0.00000 0.00046 83 3PY -0.00002 -0.00108 -0.00060 0.00000 0.00005 84 3PZ 0.00000 0.00000 0.00000 -0.00816 0.00000 85 4XX 0.00045 0.00080 -0.00005 0.00000 0.00000 86 4YY -0.00017 -0.00024 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00001 -0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 91 7 H 1S 0.00008 -0.00002 0.00026 0.00000 0.00000 92 2S 0.00118 -0.00024 0.00274 0.00000 0.00000 93 8 Cl 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 94 2S -0.00004 0.00023 -0.00004 0.00000 0.00000 95 2PX -0.00005 0.00010 -0.00004 0.00000 0.00000 96 2PY 0.00015 0.00010 0.00010 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 98 3S -0.00036 -0.00169 0.00005 0.00000 0.00001 99 3PX -0.00008 -0.00153 -0.00182 0.00000 0.00002 100 3PY -0.00799 -0.00021 -0.00197 0.00000 0.00003 101 3PZ 0.00000 0.00000 0.00000 -0.00223 0.00000 102 4S 0.00175 -0.00111 0.00007 0.00000 0.00003 103 4PX 0.00277 -0.00156 -0.00248 0.00000 0.00017 104 4PY -0.02047 -0.00106 -0.00281 0.00000 0.00030 105 4PZ 0.00000 0.00000 0.00000 -0.00726 0.00000 106 5XX -0.00014 -0.00020 -0.00018 0.00000 0.00000 107 5YY 0.00006 0.00019 0.00008 0.00000 0.00000 108 5ZZ 0.00002 -0.00001 0.00001 0.00000 0.00000 109 5XY -0.00008 0.00008 0.00008 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00012 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 112 9 H 1S 0.04402 0.02467 0.01944 0.00000 0.00151 113 2S 0.02728 0.02069 0.01652 0.00000 0.00174 114 10 H 1S -0.00410 -0.00159 -0.00045 0.00000 -0.00002 115 2S -0.01372 -0.00587 -0.00340 0.00000 -0.00056 116 11 H 1S 0.00011 0.00025 -0.00001 0.00000 0.00000 117 2S 0.00136 0.00270 -0.00008 0.00000 -0.00001 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 121 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00001 0.00005 -0.00002 0.00000 0.00000 124 3PX 0.00006 -0.00008 0.00012 0.00000 0.00000 125 3PY 0.00003 0.00008 0.00001 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00010 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 -0.00003 0.00002 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00112 57 4ZZ 0.00004 0.00093 58 4XY 0.00000 0.00000 0.00146 59 4XZ 0.00000 0.00000 0.00000 0.00045 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 61 5 C 1S 0.00001 0.00000 -0.00006 0.00000 0.00000 62 2S -0.00058 -0.00034 0.00060 0.00000 0.00000 63 2PX -0.00140 -0.00067 0.00100 0.00000 0.00000 64 2PY 0.00006 -0.00009 0.00087 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00179 0.00015 66 3S -0.00124 -0.00054 0.00034 0.00000 0.00000 67 3PX -0.00136 -0.00046 0.00007 0.00000 0.00000 68 3PY -0.00016 -0.00010 0.00033 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00117 0.00012 70 4XX -0.00005 -0.00005 -0.00012 0.00000 0.00000 71 4YY 0.00003 0.00001 -0.00002 0.00000 0.00000 72 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 73 4XY -0.00001 -0.00001 -0.00011 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00004 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 3S -0.00009 0.00000 0.00007 0.00000 0.00000 82 3PX -0.00015 -0.00002 0.00006 0.00000 0.00000 83 3PY 0.00001 0.00000 -0.00007 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00023 -0.00004 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX -0.00002 0.00000 0.00006 0.00000 0.00000 100 3PY -0.00001 0.00000 0.00004 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S -0.00007 0.00000 -0.00006 0.00000 0.00000 103 4PX -0.00026 0.00002 0.00011 0.00000 0.00000 104 4PY -0.00011 0.00005 0.00007 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00002 -0.00003 106 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00025 -0.00072 0.00426 0.00000 0.00000 113 2S 0.00036 -0.00071 0.00086 0.00000 0.00000 114 10 H 1S 0.00004 0.00000 0.00010 0.00000 0.00000 115 2S 0.00064 0.00008 0.00034 0.00000 0.00000 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05268 62 2S -0.01395 0.33030 63 2PX 0.00000 0.00000 0.41947 64 2PY 0.00000 0.00000 0.00000 0.42684 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32512 66 3S -0.03133 0.21229 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.06828 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07569 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12262 70 4XX -0.00131 -0.00270 0.00000 0.00000 0.00000 71 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 72 4ZZ -0.00087 -0.01167 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00056 -0.00157 -0.00130 0.00000 77 2S -0.00056 0.01136 0.02426 0.01905 0.00000 78 2PX -0.00159 0.02305 0.02182 0.03423 0.00000 79 2PY -0.00125 0.01915 0.03475 0.01121 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02234 81 3S 0.00055 0.00582 0.01114 0.01665 0.00000 82 3PX -0.00037 0.01102 0.00006 0.00759 0.00000 83 3PY -0.00081 0.00742 0.01744 -0.00117 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03253 85 4XX -0.00005 0.00076 -0.00115 0.00225 0.00000 86 4YY -0.00002 0.00012 0.00067 -0.00119 0.00000 87 4ZZ 0.00000 -0.00035 -0.00037 -0.00040 0.00000 88 4XY -0.00019 0.00205 0.00130 0.00072 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00114 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.00000 0.00001 0.00002 0.00002 0.00000 103 4PX 0.00000 0.00006 0.00016 0.00008 0.00000 104 4PY 0.00000 0.00005 0.00011 0.00004 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 -0.00018 -0.00065 -0.00002 0.00000 113 2S 0.00020 -0.00273 -0.00904 -0.00030 0.00000 114 10 H 1S -0.00202 0.03202 0.00461 0.09551 0.00000 115 2S -0.00137 0.01383 0.00292 0.05903 0.00000 116 11 H 1S 0.00000 -0.00017 -0.00061 -0.00005 0.00000 117 2S 0.00019 -0.00269 -0.00880 -0.00056 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00001 0.00001 0.00003 0.00000 124 3PX 0.00000 0.00001 0.00001 0.00002 0.00000 125 3PY 0.00000 0.00001 0.00001 0.00003 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 66 67 68 69 70 66 3S 0.23611 67 3PX 0.00000 0.04038 68 3PY 0.00000 0.00000 0.04662 69 3PZ 0.00000 0.00000 0.00000 0.14332 70 4XX -0.00310 0.00000 0.00000 0.00000 0.00119 71 4YY 0.00361 0.00000 0.00000 0.00000 -0.00031 72 4ZZ -0.00756 0.00000 0.00000 0.00000 0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00014 -0.00100 -0.00042 0.00000 -0.00006 77 2S 0.00990 0.01055 0.01089 0.00000 0.00064 78 2PX 0.02551 0.00010 0.01131 0.00000 -0.00141 79 2PY 0.01013 0.01329 -0.00088 0.00000 0.00146 80 2PZ 0.00000 0.00000 0.00000 0.03279 0.00000 81 3S -0.00854 0.00210 0.00870 0.00000 0.00152 82 3PX 0.01341 -0.00095 0.00368 0.00000 -0.00059 83 3PY 0.00139 0.00867 -0.00068 0.00000 0.00058 84 3PZ 0.00000 0.00000 0.00000 0.05203 0.00000 85 4XX -0.00007 -0.00045 0.00061 0.00000 0.00012 86 4YY 0.00073 0.00019 -0.00077 0.00000 -0.00022 87 4ZZ -0.00060 -0.00023 -0.00036 0.00000 -0.00001 88 4XY 0.00085 0.00002 -0.00001 0.00000 -0.00006 89 4XZ 0.00000 0.00000 0.00000 0.00072 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00056 0.00000 91 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 92 2S 0.00018 0.00001 0.00009 0.00000 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00003 0.00000 0.00000 0.00000 99 3PX 0.00004 0.00010 0.00001 0.00000 0.00000 100 3PY 0.00009 0.00023 0.00004 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S -0.00008 0.00003 0.00004 0.00000 0.00000 103 4PX 0.00021 0.00052 0.00011 0.00000 0.00000 104 4PY 0.00089 0.00150 0.00022 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 106 5XX 0.00000 0.00001 0.00000 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.00372 -0.00216 0.00014 0.00000 0.00008 113 2S -0.01100 -0.00908 0.00006 0.00000 0.00036 114 10 H 1S 0.03886 0.00194 0.04388 0.00000 -0.00127 115 2S 0.02410 0.00176 0.03827 0.00000 -0.00297 116 11 H 1S -0.00423 -0.00192 -0.00063 0.00000 0.00012 117 2S -0.01314 -0.00822 -0.00127 0.00000 0.00095 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 0.00003 0.00004 0.00000 0.00000 120 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 121 2PY 0.00003 0.00007 0.00003 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00040 0.00043 0.00071 0.00000 0.00000 124 3PX 0.00005 0.00002 -0.00028 0.00000 0.00000 125 3PY 0.00037 0.00049 0.00030 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 127 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 128 4YY 0.00000 -0.00001 -0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00004 -0.00006 -0.00009 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00176 72 4ZZ -0.00004 0.00095 73 4XY 0.00000 0.00000 0.00117 74 4XZ 0.00000 0.00000 0.00000 0.00084 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 76 6 C 1S -0.00002 0.00000 -0.00019 0.00000 0.00000 77 2S 0.00018 -0.00035 0.00213 0.00000 0.00000 78 2PX 0.00156 -0.00052 0.00167 0.00000 0.00000 79 2PY -0.00098 -0.00033 0.00081 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00139 0.00096 81 3S -0.00076 -0.00039 0.00081 0.00000 0.00000 82 3PX 0.00026 -0.00038 0.00001 0.00000 0.00000 83 3PY -0.00055 -0.00020 -0.00005 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00104 0.00062 85 4XX -0.00032 -0.00001 -0.00002 0.00000 0.00000 86 4YY 0.00009 0.00000 -0.00003 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 88 4XY 0.00001 -0.00004 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00005 90 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S -0.00001 0.00000 0.00002 0.00000 0.00000 113 2S -0.00015 0.00008 0.00012 0.00000 0.00000 114 10 H 1S 0.00675 -0.00073 0.00082 0.00000 0.00000 115 2S 0.00586 -0.00077 0.00017 0.00000 0.00000 116 11 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 117 2S -0.00052 0.00008 -0.00009 0.00000 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05228 77 2S -0.01350 0.32492 78 2PX 0.00000 0.00000 0.42618 79 2PY 0.00000 0.00000 0.00000 0.40832 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.35460 81 3S -0.03131 0.20969 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.06203 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07952 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.14125 85 4XX -0.00164 0.00224 0.00000 0.00000 0.00000 86 4YY -0.00135 -0.00234 0.00000 0.00000 0.00000 87 4ZZ -0.00090 -0.01133 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00010 0.00008 0.00035 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00013 0.00034 0.00010 0.00000 114 10 H 1S 0.00000 -0.00021 -0.00011 -0.00062 0.00000 115 2S 0.00024 -0.00330 -0.00112 -0.00854 0.00000 116 11 H 1S -0.00205 0.03202 0.09132 0.00842 0.00000 117 2S -0.00114 0.01104 0.05610 0.00598 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00002 -0.00001 -0.00011 0.00000 120 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 121 2PY 0.00000 -0.00008 -0.00002 -0.00029 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 123 3S 0.00003 -0.00076 -0.00084 -0.00380 0.00000 124 3PX -0.00001 0.00022 0.00006 -0.00025 0.00000 125 3PY 0.00006 -0.00147 -0.00062 -0.00317 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00178 127 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 128 4YY 0.00000 0.00005 0.00002 0.00028 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 0.00023 0.00001 0.00076 0.00000 81 82 83 84 85 81 3S 0.25417 82 3PX 0.00000 0.03630 83 3PY 0.00000 0.00000 0.05650 84 3PZ 0.00000 0.00000 0.00000 0.17603 85 4XX 0.00284 0.00000 0.00000 0.00000 0.00171 86 4YY -0.00211 0.00000 0.00000 0.00000 -0.00030 87 4ZZ -0.00723 0.00000 0.00000 0.00000 -0.00003 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00010 0.00003 0.00023 0.00000 0.00000 92 2S 0.00130 0.00015 0.00252 0.00000 -0.00001 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 102 4S -0.00001 0.00005 0.00000 0.00000 0.00000 103 4PX 0.00004 0.00017 0.00003 0.00000 0.00000 104 4PY 0.00000 0.00004 0.00000 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00014 0.00000 106 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00010 0.00014 0.00008 0.00000 0.00000 113 2S 0.00121 0.00131 0.00084 0.00000 -0.00002 114 10 H 1S -0.00378 -0.00045 -0.00116 0.00000 -0.00002 115 2S -0.01240 -0.00145 -0.00696 0.00000 -0.00059 116 11 H 1S 0.04375 0.03618 0.00459 0.00000 0.00609 117 2S 0.02122 0.02919 0.00486 0.00000 0.00551 118 12 O 1S 0.00013 -0.00003 0.00000 0.00000 0.00000 119 2S -0.00242 0.00061 -0.00022 0.00000 0.00000 120 2PX 0.00080 -0.00016 0.00019 0.00000 0.00000 121 2PY -0.00262 0.00022 -0.00106 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00177 0.00000 123 3S -0.01273 0.00059 -0.00511 0.00000 0.00003 124 3PX 0.00383 -0.00081 0.00053 0.00000 -0.00002 125 3PY -0.00844 0.00034 -0.00175 0.00000 -0.00003 126 3PZ 0.00000 0.00000 0.00000 -0.01009 0.00000 127 4XX 0.00013 0.00003 -0.00016 0.00000 0.00000 128 4YY 0.00041 0.00010 0.00087 0.00000 0.00000 129 4ZZ -0.00002 -0.00003 -0.00001 0.00000 0.00000 130 4XY -0.00010 0.00000 0.00004 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 133 13 H 1S 0.00026 0.00002 0.00031 0.00000 0.00000 134 2S 0.00227 0.00004 0.00234 0.00000 -0.00001 86 87 88 89 90 86 4YY 0.00126 87 4ZZ 0.00009 0.00091 88 4XY 0.00000 0.00000 0.00095 89 4XZ 0.00000 0.00000 0.00000 0.00033 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 93 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 10 H 1S 0.00013 0.00000 0.00001 0.00000 0.00000 115 2S 0.00105 0.00009 -0.00004 0.00000 0.00000 116 11 H 1S -0.00120 -0.00071 0.00117 0.00000 0.00000 117 2S -0.00276 -0.00063 0.00025 0.00000 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00002 0.00000 0.00001 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 0.00002 0.00009 0.00000 0.00000 124 3PX 0.00014 0.00000 -0.00002 0.00000 0.00000 125 3PY 0.00027 0.00002 0.00016 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00002 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21544 92 2S 0.10766 0.14596 93 8 Cl 1S 0.00000 0.00000 2.16074 94 2S 0.00000 0.00000 -0.16508 2.38821 95 2PX 0.00000 0.00001 0.00000 0.00000 2.07896 96 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00001 -0.00012 0.00055 -0.15116 0.00000 99 3PX -0.00005 -0.00133 0.00000 0.00000 -0.07621 100 3PY -0.00001 0.00062 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.00007 0.00081 0.00226 -0.07162 0.00000 103 4PX -0.00080 -0.00215 0.00000 0.00000 -0.00777 104 4PY -0.00018 0.00201 0.00000 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.00000 -0.00014 0.00006 -0.00494 0.00000 107 5YY 0.00000 0.00005 0.00006 -0.00398 0.00000 108 5ZZ 0.00000 0.00000 0.00006 -0.00377 0.00000 109 5XY 0.00000 -0.00001 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00016 0.00000 -0.00001 0.00001 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00001 0.00000 0.00000 0.00000 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 118 12 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 120 2PX 0.00000 -0.00044 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00014 -0.00210 0.00000 0.00000 0.00000 124 3PX -0.00047 -0.00249 0.00000 0.00000 0.00000 125 3PY -0.00002 0.00015 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00057 0.00000 0.00000 0.00000 134 2S 0.00093 0.00494 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PY 2.12351 97 2PZ 0.00000 2.12653 98 3S 0.00000 0.00000 1.22650 99 3PX 0.00000 0.00000 0.00000 0.74998 100 3PY -0.11435 0.00000 0.00000 0.00000 1.05011 101 3PZ 0.00000 -0.11695 0.00000 0.00000 0.00000 102 4S 0.00000 0.00000 0.42524 0.00000 0.00000 103 4PX 0.00000 0.00000 0.00000 0.15564 0.00000 104 4PY -0.01604 0.00000 0.00000 0.00000 0.33646 105 4PZ 0.00000 -0.01708 0.00000 0.00000 0.00000 106 5XX 0.00000 0.00000 -0.00180 0.00000 0.00000 107 5YY 0.00000 0.00000 -0.01311 0.00000 0.00000 108 5ZZ 0.00000 0.00000 -0.01483 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00004 113 2S 0.00000 0.00000 -0.00009 -0.00065 0.00007 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3PZ 1.06675 102 4S 0.00000 0.26586 103 4PX 0.00000 0.00000 0.09430 104 4PY 0.00000 0.00000 0.00000 0.28288 105 4PZ 0.35850 0.00000 0.00000 0.00000 0.31217 106 5XX 0.00000 -0.00967 0.00000 0.00000 0.00000 107 5YY 0.00000 -0.00169 0.00000 0.00000 0.00000 108 5ZZ 0.00000 -0.00104 0.00000 0.00000 0.00000 109 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00007 -0.00020 -0.00064 0.00000 113 2S 0.00000 0.00079 -0.00146 0.00165 0.00000 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 -0.00008 -0.00008 0.00000 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00001 0.00000 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 106 107 108 109 110 106 5XX 0.00706 107 5YY -0.00032 0.00147 108 5ZZ -0.00044 0.00042 0.00159 109 5XY 0.00000 0.00000 0.00000 0.00251 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00224 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00002 0.00000 0.00000 -0.00005 0.00000 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 5YZ 0.00027 112 9 H 1S 0.00000 0.21510 113 2S 0.00000 0.10510 0.13735 114 10 H 1S 0.00000 -0.00001 -0.00080 0.21703 115 2S 0.00000 -0.00083 -0.00390 0.10911 0.14443 116 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00087 117 2S 0.00000 0.00000 -0.00013 -0.00084 -0.00416 118 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 124 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00001 116 117 118 119 120 116 11 H 1S 0.21517 117 2S 0.10755 0.14737 118 12 O 1S 0.00000 0.00000 2.07428 119 2S 0.00000 0.00002 -0.04135 0.50338 120 2PX 0.00000 0.00014 0.00000 0.00000 0.66875 121 2PY 0.00000 -0.00010 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00025 -0.00016 -0.03903 0.43993 0.00000 124 3PX 0.00003 0.00077 0.00000 0.00000 0.22242 125 3PY -0.00044 -0.00120 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.00003 -0.00041 -0.00546 0.00000 128 4YY 0.00000 -0.00008 -0.00075 0.00732 0.00000 129 4ZZ 0.00000 0.00002 -0.00040 -0.00543 0.00000 130 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 -0.00002 -0.00110 0.01841 0.01241 134 2S 0.00001 -0.00028 0.00097 -0.01318 0.00326 121 122 123 124 125 121 2PY 0.55133 122 2PZ 0.00000 0.81024 123 3S 0.00000 0.00000 0.69880 124 3PX 0.00000 0.00000 0.00000 0.29600 125 3PY 0.14262 0.00000 0.00000 0.00000 0.14755 126 3PZ 0.00000 0.29840 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.01226 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00804 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00648 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.07762 0.00000 0.01238 0.01871 0.08126 134 2S 0.02139 0.00000 -0.04946 0.00802 0.03568 126 127 128 129 130 126 3PZ 0.43959 127 4XX 0.00000 0.00309 128 4YY 0.00000 -0.00020 0.00210 129 4ZZ 0.00000 -0.00016 -0.00004 0.00060 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00208 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00123 0.00765 -0.00081 0.00404 134 2S 0.00000 0.00130 0.00323 -0.00033 0.00037 131 132 133 134 131 4XZ 0.00193 132 4YZ 0.00000 0.00030 133 13 H 1S 0.00000 0.00000 0.19620 134 2S 0.00000 0.00000 0.05849 0.05426 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.71986 3 2PX 0.70587 4 2PY 0.73181 5 2PZ 0.58190 6 3S 0.38740 7 3PX 0.04891 8 3PY 0.08027 9 3PZ 0.36270 10 4XX 0.00673 11 4YY 0.00324 12 4ZZ -0.02648 13 4XY 0.02347 14 4XZ 0.01254 15 4YZ 0.01063 16 2 C 1S 1.99183 17 2S 0.70327 18 2PX 0.74311 19 2PY 0.74161 20 2PZ 0.62294 21 3S 0.49212 22 3PX 0.19541 23 3PY 0.22934 24 3PZ 0.46721 25 4XX 0.00200 26 4YY 0.01380 27 4ZZ -0.02479 28 4XY 0.01023 29 4XZ 0.00578 30 4YZ 0.00236 31 3 C 1S 1.99192 32 2S 0.72019 33 2PX 0.61191 34 2PY 0.78144 35 2PZ 0.61400 36 3S 0.51172 37 3PX 0.20735 38 3PY 0.19046 39 3PZ 0.41980 40 4XX 0.01079 41 4YY 0.00394 42 4ZZ -0.02483 43 4XY 0.01581 44 4XZ 0.00705 45 4YZ 0.00809 46 4 C 1S 1.99185 47 2S 0.70715 48 2PX 0.75810 49 2PY 0.73861 50 2PZ 0.59762 51 3S 0.50483 52 3PX 0.19604 53 3PY 0.19433 54 3PZ 0.43811 55 4XX 0.00760 56 4YY 0.00549 57 4ZZ -0.02452 58 4XY 0.01287 59 4XZ 0.00377 60 4YZ 0.00436 61 5 C 1S 1.99190 62 2S 0.71223 63 2PX 0.75926 64 2PY 0.75602 65 2PZ 0.55579 66 3S 0.52452 67 3PX 0.16268 68 3PY 0.24383 69 3PZ 0.41723 70 4XX 0.00089 71 4YY 0.01389 72 4ZZ -0.02490 73 4XY 0.01116 74 4XZ 0.00715 75 4YZ 0.00225 76 6 C 1S 1.99183 77 2S 0.70596 78 2PX 0.75827 79 2PY 0.74405 80 2PZ 0.59795 81 3S 0.50890 82 3PX 0.19475 83 3PY 0.19502 84 3PZ 0.44873 85 4XX 0.01400 86 4YY 0.00204 87 4ZZ -0.02432 88 4XY 0.00954 89 4XZ 0.00257 90 4YZ 0.00515 91 7 H 1S 0.52882 92 2S 0.32803 93 8 Cl 1S 1.99865 94 2S 1.98791 95 2PX 1.98856 96 2PY 1.99194 97 2PZ 1.99244 98 3S 1.46487 99 3PX 1.00372 100 3PY 1.29694 101 3PZ 1.31022 102 4S 0.51919 103 4PX 0.26269 104 4PY 0.59152 105 4PZ 0.63305 106 5XX 0.01153 107 5YY -0.01878 108 5ZZ -0.02150 109 5XY 0.00738 110 5XZ 0.00593 111 5YZ 0.00070 112 9 H 1S 0.52920 113 2S 0.31908 114 10 H 1S 0.53234 115 2S 0.32499 116 11 H 1S 0.52888 117 2S 0.32439 118 12 O 1S 1.99226 119 2S 0.89961 120 2PX 0.97408 121 2PY 0.83805 122 2PZ 1.11942 123 3S 1.00449 124 3PX 0.60590 125 3PY 0.44141 126 3PZ 0.73667 127 4XX -0.00261 128 4YY 0.02548 129 4ZZ -0.01369 130 4XY 0.01061 131 4XZ 0.00460 132 4YZ 0.00130 133 13 H 1S 0.47445 134 2S 0.11399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.476232 0.479259 0.001403 -0.036843 -0.009490 0.542557 2 C 0.479259 5.169669 0.480170 -0.054661 -0.036403 -0.077421 3 C 0.001403 0.480170 4.936171 0.539783 -0.020722 -0.032683 4 C -0.036843 -0.054661 0.539783 4.939152 0.523853 -0.039775 5 C -0.009490 -0.036403 -0.020722 0.523853 4.847693 0.540052 6 C 0.542557 -0.077421 -0.032683 -0.039775 0.540052 4.946330 7 H -0.042069 0.348181 -0.035054 0.004598 0.000292 0.004835 8 Cl 0.003518 -0.063132 0.232321 -0.065055 0.004485 0.000486 9 H 0.000546 0.004803 -0.041691 0.362176 -0.037965 0.004227 10 H 0.004113 0.000749 0.004697 -0.042228 0.361187 -0.039220 11 H -0.036187 0.006924 0.000104 0.004889 -0.041589 0.349197 12 O 0.288739 -0.058039 0.004549 0.000358 0.002695 -0.050367 13 H -0.030884 -0.003881 0.000594 -0.000019 -0.000205 0.006219 7 8 9 10 11 12 1 C -0.042069 0.003518 0.000546 0.004113 -0.036187 0.288739 2 C 0.348181 -0.063132 0.004803 0.000749 0.006924 -0.058039 3 C -0.035054 0.232321 -0.041691 0.004697 0.000104 0.004549 4 C 0.004598 -0.065055 0.362176 -0.042228 0.004889 0.000358 5 C 0.000292 0.004485 -0.037965 0.361187 -0.041589 0.002695 6 C 0.004835 0.000486 0.004227 -0.039220 0.349197 -0.050367 7 H 0.576728 -0.001252 -0.000162 0.000013 -0.000152 -0.005555 8 Cl -0.001252 16.916422 -0.000610 -0.000172 0.000011 -0.000057 9 H -0.000162 -0.000610 0.562639 -0.005547 -0.000133 0.000002 10 H 0.000013 -0.000172 -0.005547 0.579678 -0.005880 -0.000064 11 H -0.000152 0.000011 -0.000133 -0.005880 0.577650 -0.001262 12 O -0.005555 -0.000057 0.000002 -0.000064 -0.001262 8.213532 13 H 0.006446 -0.000021 -0.000001 0.000005 -0.000298 0.243050 13 1 C -0.030884 2 C -0.003881 3 C 0.000594 4 C -0.000019 5 C -0.000205 6 C 0.006219 7 H 0.006446 8 Cl -0.000021 9 H -0.000001 10 H 0.000005 11 H -0.000298 12 O 0.243050 13 H 0.367437 Mulliken atomic charges: 1 1 C 0.359107 2 C -0.196216 3 C -0.069640 4 C -0.136228 5 C -0.133885 6 C -0.154436 7 H 0.143151 8 Cl -0.026942 9 H 0.151715 10 H 0.142669 11 H 0.146726 12 O -0.637580 13 H 0.411559 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.359107 2 C -0.053065 3 C -0.069640 4 C 0.015487 5 C 0.008785 6 C -0.007710 7 H 0.000000 8 Cl -0.026942 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.226022 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.608241 2 C -0.244624 3 C 0.509864 4 C -0.234304 5 C 0.117742 6 C -0.156559 7 H 0.043637 8 Cl -0.350019 9 H 0.053697 10 H 0.021698 11 H 0.047710 12 O -0.706379 13 H 0.289295 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.608241 2 C -0.200987 3 C 0.509864 4 C -0.180606 5 C 0.139440 6 C -0.108849 7 H 0.000000 8 Cl -0.350019 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.417084 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9878 Y= -0.4866 Z= 0.0000 Tot= 1.1012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7843 YY= -42.2102 ZZ= -55.3322 XY= -1.7041 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3421 YY= 9.2320 ZZ= -3.8899 XY= -1.7041 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8537 YYY= -17.5453 ZZZ= 0.0000 XYY= 12.0200 XXY= 2.2259 XXZ= 0.0000 XZZ= -0.8929 YZZ= -4.6094 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5213 YYYY= -359.2970 ZZZZ= -56.0692 XXXY= 12.1025 XXXZ= -0.0014 YYYX= -43.2403 YYYZ= 0.0000 ZZZX= -0.0015 ZZZY= 0.0004 XXYY= -215.1633 XXZZ= -186.7872 YYZZ= -88.4345 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= -5.0966 N-N= 3.952670613808D+02 E-N=-2.597860020754D+03 KE= 7.627639079686D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54855 136.90709 2 (A)--O -19.18994 29.02586 3 (A)--O -10.26390 15.88496 4 (A)--O -10.25669 15.88391 5 (A)--O -10.20476 15.87931 6 (A)--O -10.20458 15.88002 7 (A)--O -10.19794 15.88036 8 (A)--O -10.19461 15.87983 9 (A)--O -9.46487 21.54761 10 (A)--O -7.22881 20.52926 11 (A)--O -7.21915 20.55509 12 (A)--O -7.21884 20.55045 13 (A)--O -1.07068 2.54338 14 (A)--O -0.88926 2.01413 15 (A)--O -0.83352 2.17060 16 (A)--O -0.75449 1.70784 17 (A)--O -0.73739 1.98068 18 (A)--O -0.63642 1.61301 19 (A)--O -0.60255 1.76975 20 (A)--O -0.55243 1.61129 21 (A)--O -0.51204 1.27855 22 (A)--O -0.47997 1.61507 23 (A)--O -0.44949 1.52656 24 (A)--O -0.43443 1.61117 25 (A)--O -0.42040 1.37801 26 (A)--O -0.40206 1.95864 27 (A)--O -0.38121 1.52630 28 (A)--O -0.37281 1.72104 29 (A)--O -0.35774 1.82759 30 (A)--O -0.31867 1.75950 31 (A)--O -0.31312 2.36486 32 (A)--O -0.25369 1.42668 33 (A)--O -0.23103 1.57357 34 (A)--V -0.01362 1.42978 35 (A)--V 0.00169 1.58243 36 (A)--V 0.02698 2.10854 37 (A)--V 0.05969 1.29757 38 (A)--V 0.11241 1.20492 39 (A)--V 0.14182 1.18132 40 (A)--V 0.15255 1.77360 41 (A)--V 0.16459 1.19305 42 (A)--V 0.18059 1.20029 43 (A)--V 0.23594 2.37247 44 (A)--V 0.26410 1.63008 45 (A)--V 0.28560 1.54975 46 (A)--V 0.31200 1.64804 47 (A)--V 0.33295 1.94550 48 (A)--V 0.40020 2.33442 49 (A)--V 0.41192 2.19617 50 (A)--V 0.42634 2.52670 51 (A)--V 0.44447 2.60807 52 (A)--V 0.50243 2.33650 53 (A)--V 0.50656 2.03157 54 (A)--V 0.51790 2.04011 55 (A)--V 0.53109 1.68739 56 (A)--V 0.56881 2.50711 57 (A)--V 0.58681 2.06546 58 (A)--V 0.59567 2.39337 59 (A)--V 0.60379 2.11273 60 (A)--V 0.60476 1.94478 61 (A)--V 0.61043 2.73256 62 (A)--V 0.63439 2.42894 63 (A)--V 0.64939 2.25644 64 (A)--V 0.65889 2.23050 65 (A)--V 0.73752 2.66768 66 (A)--V 0.74005 2.30400 67 (A)--V 0.76345 2.52748 68 (A)--V 0.81957 2.69673 69 (A)--V 0.83097 2.71125 70 (A)--V 0.84092 2.59674 71 (A)--V 0.85561 2.54279 72 (A)--V 0.87350 2.62455 73 (A)--V 0.89091 2.96389 74 (A)--V 0.90222 2.60811 75 (A)--V 0.91354 2.56478 76 (A)--V 0.93215 2.54869 77 (A)--V 0.94016 2.77078 78 (A)--V 0.95098 3.32332 79 (A)--V 0.97635 2.50981 80 (A)--V 1.02160 2.49050 81 (A)--V 1.05785 2.57276 82 (A)--V 1.09317 3.03748 83 (A)--V 1.12634 2.41750 84 (A)--V 1.16488 2.37933 85 (A)--V 1.19357 2.47267 86 (A)--V 1.23056 2.39326 87 (A)--V 1.26404 2.99816 88 (A)--V 1.35009 2.77819 89 (A)--V 1.35165 2.50062 90 (A)--V 1.37023 2.60356 91 (A)--V 1.43045 2.70810 92 (A)--V 1.44374 2.63602 93 (A)--V 1.46418 2.65244 94 (A)--V 1.46959 2.66627 95 (A)--V 1.55248 2.79453 96 (A)--V 1.68165 2.98457 97 (A)--V 1.72246 2.82126 98 (A)--V 1.74738 3.07105 99 (A)--V 1.77280 3.19905 100 (A)--V 1.85107 3.14816 101 (A)--V 1.89339 3.23943 102 (A)--V 1.92120 3.36461 103 (A)--V 1.93454 3.60712 104 (A)--V 1.96500 3.46798 105 (A)--V 1.96523 3.16921 106 (A)--V 2.05990 3.73207 107 (A)--V 2.10452 3.56275 108 (A)--V 2.12691 3.53581 109 (A)--V 2.13123 3.34853 110 (A)--V 2.23344 3.45598 111 (A)--V 2.24921 3.78987 112 (A)--V 2.29102 3.56976 113 (A)--V 2.29334 3.56872 114 (A)--V 2.39733 3.84563 115 (A)--V 2.48392 3.74099 116 (A)--V 2.51740 4.10339 117 (A)--V 2.55354 4.08024 118 (A)--V 2.63995 4.52438 119 (A)--V 2.64022 3.93866 120 (A)--V 2.68572 4.46656 121 (A)--V 2.71475 4.50829 122 (A)--V 2.74914 4.45093 123 (A)--V 2.83388 4.63860 124 (A)--V 2.94447 4.73997 125 (A)--V 3.08835 4.97748 126 (A)--V 3.37593 5.34178 127 (A)--V 3.92435 10.66551 128 (A)--V 4.05094 10.58348 129 (A)--V 4.09439 10.24915 130 (A)--V 4.16186 10.42961 131 (A)--V 4.25212 12.39503 132 (A)--V 4.34634 11.50455 133 (A)--V 4.40011 10.79644 134 (A)--V 4.71003 10.56217 Total kinetic energy from orbitals= 7.627639079687D+02 Exact polarizability: 101.033 2.259 83.955 0.000 0.000 27.592 Approx polarizability: 161.804 0.956 139.615 0.000 0.000 41.432 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269920 -0.000031248 0.000000111 2 6 0.000427099 -0.000089785 -0.000000028 3 6 -0.000345376 -0.000134622 -0.000000021 4 6 0.000077969 0.000202652 0.000000033 5 6 0.000200856 0.000106357 -0.000000031 6 6 -0.000132691 -0.000334763 -0.000000025 7 1 -0.000092064 0.000068388 -0.000000007 8 17 0.000091365 0.000048677 0.000000000 9 1 -0.000032399 -0.000034865 -0.000000002 10 1 -0.000051861 -0.000004129 0.000000008 11 1 0.000057885 0.000059001 0.000000003 12 8 0.000001054 0.000269160 -0.000000071 13 1 0.000068084 -0.000124825 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427099 RMS 0.000139461 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000270( 1) -0.000031( 14) 0.000000( 27) 2 C 0.000427( 2) -0.000090( 15) 0.000000( 28) 3 C -0.000345( 3) -0.000135( 16) 0.000000( 29) 4 C 0.000078( 4) 0.000203( 17) 0.000000( 30) 5 C 0.000201( 5) 0.000106( 18) 0.000000( 31) 6 C -0.000133( 6) -0.000335( 19) 0.000000( 32) 7 H -0.000092( 7) 0.000068( 20) 0.000000( 33) 8 Cl 0.000091( 8) 0.000049( 21) 0.000000( 34) 9 H -0.000032( 9) -0.000035( 22) 0.000000( 35) 10 H -0.000052( 10) -0.000004( 23) 0.000000( 36) 11 H 0.000058( 11) 0.000059( 24) 0.000000( 37) 12 O 0.000001( 12) 0.000269( 25) 0.000000( 38) 13 H 0.000068( 13) -0.000125( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000427099 RMS 0.000139461 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.2670613808 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 395.2670613808 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -767.060394325 A.U. after 10 cycles Convg = 0.8112D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54435 -19.19425 -10.26593 -10.25611 -10.20607 Alpha occ. eigenvalues -- -10.20542 -10.19782 -10.19715 -9.46061 -7.22463 Alpha occ. eigenvalues -- -7.21486 -7.21452 -1.07489 -0.88792 -0.83279 Alpha occ. eigenvalues -- -0.75546 -0.73800 -0.63826 -0.60365 -0.55438 Alpha occ. eigenvalues -- -0.51315 -0.48111 -0.44982 -0.43445 -0.42297 Alpha occ. eigenvalues -- -0.40521 -0.38183 -0.37240 -0.35939 -0.31802 Alpha occ. eigenvalues -- -0.30874 -0.25388 -0.23241 Alpha virt. eigenvalues -- -0.01458 0.00059 0.02985 0.05498 0.10977 Alpha virt. eigenvalues -- 0.14155 0.15135 0.16354 0.17855 0.23437 Alpha virt. eigenvalues -- 0.26419 0.28319 0.31227 0.33274 0.40474 Alpha virt. eigenvalues -- 0.41396 0.43000 0.44952 0.50093 0.50657 Alpha virt. eigenvalues -- 0.51680 0.52965 0.56853 0.58586 0.59450 Alpha virt. eigenvalues -- 0.60342 0.60394 0.60843 0.63292 0.64872 Alpha virt. eigenvalues -- 0.65804 0.73398 0.73871 0.76349 0.81976 Alpha virt. eigenvalues -- 0.82931 0.84089 0.85542 0.87801 0.88846 Alpha virt. eigenvalues -- 0.90075 0.91540 0.92873 0.94133 0.94713 Alpha virt. eigenvalues -- 0.97679 1.01927 1.05643 1.09588 1.12473 Alpha virt. eigenvalues -- 1.16332 1.19245 1.22946 1.25996 1.34876 Alpha virt. eigenvalues -- 1.35199 1.36895 1.42934 1.44253 1.46259 Alpha virt. eigenvalues -- 1.46887 1.55286 1.67951 1.71776 1.74608 Alpha virt. eigenvalues -- 1.77113 1.84849 1.89126 1.91899 1.93425 Alpha virt. eigenvalues -- 1.96281 1.96411 2.05881 2.10367 2.12556 Alpha virt. eigenvalues -- 2.13030 2.23273 2.24709 2.29011 2.29208 Alpha virt. eigenvalues -- 2.39352 2.48101 2.51579 2.55218 2.63833 Alpha virt. eigenvalues -- 2.63910 2.68425 2.71365 2.74802 2.83295 Alpha virt. eigenvalues -- 2.94158 3.08653 3.37471 3.91979 4.05149 Alpha virt. eigenvalues -- 4.09286 4.16037 4.25366 4.34677 4.39969 Alpha virt. eigenvalues -- 4.70864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.483036 0.478297 0.001514 -0.036855 -0.009358 0.543756 2 C 0.478297 5.171874 0.479382 -0.055911 -0.036452 -0.076543 3 C 0.001514 0.479382 4.932225 0.538036 -0.020646 -0.032793 4 C -0.036855 -0.055911 0.538036 4.940140 0.523668 -0.039664 5 C -0.009358 -0.036452 -0.020646 0.523668 4.848923 0.539912 6 C 0.543756 -0.076543 -0.032793 -0.039664 0.539912 4.948314 7 H -0.043056 0.348383 -0.033713 0.004625 0.000298 0.004770 8 Cl 0.003564 -0.063309 0.237374 -0.064834 0.004429 0.000508 9 H 0.000552 0.004765 -0.040005 0.362586 -0.037792 0.004166 10 H 0.004193 0.000735 0.004709 -0.041596 0.360854 -0.040543 11 H -0.037710 0.007076 0.000068 0.005011 -0.042662 0.347780 12 O 0.285656 -0.058048 0.004557 0.000349 0.002687 -0.050206 13 H -0.031447 -0.003604 0.000586 -0.000020 -0.000198 0.006168 7 8 9 10 11 12 1 C -0.043056 0.003564 0.000552 0.004193 -0.037710 0.285656 2 C 0.348383 -0.063309 0.004765 0.000735 0.007076 -0.058048 3 C -0.033713 0.237374 -0.040005 0.004709 0.000068 0.004557 4 C 0.004625 -0.064834 0.362586 -0.041596 0.005011 0.000349 5 C 0.000298 0.004429 -0.037792 0.360854 -0.042662 0.002687 6 C 0.004770 0.000508 0.004166 -0.040543 0.347780 -0.050206 7 H 0.574226 -0.001119 -0.000160 0.000013 -0.000154 -0.005599 8 Cl -0.001119 16.894975 -0.000557 -0.000169 0.000011 -0.000056 9 H -0.000160 -0.000557 0.553028 -0.005484 -0.000134 0.000002 10 H 0.000013 -0.000169 -0.005484 0.583605 -0.006062 -0.000064 11 H -0.000154 0.000011 -0.000134 -0.006062 0.592845 -0.001244 12 O -0.005599 -0.000056 0.000002 -0.000064 -0.001244 8.222896 13 H 0.006515 -0.000021 -0.000001 0.000005 -0.000315 0.243186 13 1 C -0.031447 2 C -0.003604 3 C 0.000586 4 C -0.000020 5 C -0.000198 6 C 0.006168 7 H 0.006515 8 Cl -0.000021 9 H -0.000001 10 H 0.000005 11 H -0.000315 12 O 0.243186 13 H 0.368627 Mulliken atomic charges: 1 1 C 0.357858 2 C -0.196645 3 C -0.071294 4 C -0.135535 5 C -0.133664 6 C -0.155626 7 H 0.144971 8 Cl -0.010795 9 H 0.159035 10 H 0.139804 11 H 0.135490 12 O -0.644117 13 H 0.410518 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.357858 2 C -0.051674 3 C -0.071294 4 C 0.023500 5 C 0.006140 6 C -0.020136 7 H 0.000000 8 Cl -0.010795 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.233599 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.605022 2 C -0.244270 3 C 0.511644 4 C -0.233464 5 C 0.118366 6 C -0.159427 7 H 0.044571 8 Cl -0.335372 9 H 0.059018 10 H 0.019248 11 H 0.038824 12 O -0.711690 13 H 0.287529 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.605022 2 C -0.199699 3 C 0.511644 4 C -0.174446 5 C 0.137614 6 C -0.120602 7 H 0.000000 8 Cl -0.335372 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.424161 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.1412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5021 Y= -0.4980 Z= 0.0000 Tot= 0.7072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8201 YY= -42.2649 ZZ= -55.3192 XY= -1.7143 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3520 YY= 9.2031 ZZ= -3.8511 XY= -1.7143 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.0748 YYY= -17.5697 ZZZ= 0.0000 XYY= 11.0489 XXY= 1.9694 XXZ= 0.0000 XZZ= -1.1849 YZZ= -4.6259 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1047.8763 YYYY= -359.8027 ZZZZ= -56.0320 XXXY= 12.8202 XXXZ= -0.0014 YYYX= -43.6477 YYYZ= 0.0000 ZZZX= -0.0015 ZZZY= 0.0004 XXYY= -215.8828 XXZZ= -186.7277 YYZZ= -88.4452 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= -5.1113 N-N= 3.952670613808D+02 E-N=-2.597850656804D+03 KE= 7.627648161910D+02 Exact polarizability: 101.215 2.488 83.884 0.000 0.000 27.589 Approx polarizability: 162.215 1.496 139.376 0.000 0.000 41.432 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001425009 0.001296512 -0.000000117 2 6 0.000553331 -0.000061419 0.000000029 3 6 -0.001754102 -0.000780594 0.000000016 4 6 0.000525439 0.000562944 -0.000000033 5 6 -0.000740291 0.000195405 0.000000029 6 6 0.000340871 -0.000847457 0.000000026 7 1 -0.000058515 0.000092004 0.000000008 8 17 0.001325292 0.000437573 0.000000003 9 1 0.000033507 -0.000119117 0.000000003 10 1 -0.000030040 0.000091239 -0.000000008 11 1 0.000046401 0.000093634 -0.000000002 12 8 0.001712144 -0.001036003 0.000000076 13 1 -0.000529028 0.000075278 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754102 RMS 0.000640649 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.2670613808 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 395.2670613808 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -767.061862937 A.U. after 10 cycles Convg = 0.8153D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55281 -19.18566 -10.26188 -10.25729 -10.20411 Alpha occ. eigenvalues -- -10.20310 -10.19807 -10.19208 -9.46919 -7.23305 Alpha occ. eigenvalues -- -7.22349 -7.22322 -1.06649 -0.89081 -0.83418 Alpha occ. eigenvalues -- -0.75354 -0.73676 -0.63462 -0.60150 -0.55048 Alpha occ. eigenvalues -- -0.51098 -0.47893 -0.44931 -0.43432 -0.41807 Alpha occ. eigenvalues -- -0.39897 -0.38050 -0.37335 -0.35589 -0.31924 Alpha occ. eigenvalues -- -0.31747 -0.25347 -0.22953 Alpha virt. eigenvalues -- -0.01267 0.00278 0.02398 0.06436 0.11456 Alpha virt. eigenvalues -- 0.14193 0.15378 0.16512 0.18372 0.23733 Alpha virt. eigenvalues -- 0.26408 0.28803 0.31161 0.33313 0.39511 Alpha virt. eigenvalues -- 0.40986 0.42329 0.43932 0.50333 0.50716 Alpha virt. eigenvalues -- 0.51896 0.53254 0.56913 0.58770 0.59652 Alpha virt. eigenvalues -- 0.60412 0.60593 0.61246 0.63597 0.65007 Alpha virt. eigenvalues -- 0.65982 0.74029 0.74146 0.76411 0.81873 Alpha virt. eigenvalues -- 0.83229 0.84129 0.85597 0.86895 0.89326 Alpha virt. eigenvalues -- 0.90396 0.91128 0.93514 0.93946 0.95523 Alpha virt. eigenvalues -- 0.97601 1.02386 1.05933 1.09044 1.12796 Alpha virt. eigenvalues -- 1.16633 1.19480 1.23164 1.26814 1.34817 Alpha virt. eigenvalues -- 1.35452 1.37158 1.43158 1.44496 1.46560 Alpha virt. eigenvalues -- 1.47046 1.55210 1.68377 1.72715 1.74867 Alpha virt. eigenvalues -- 1.77445 1.85360 1.89553 1.92337 1.93489 Alpha virt. eigenvalues -- 1.96590 1.96763 2.06099 2.10537 2.12826 Alpha virt. eigenvalues -- 2.13214 2.23416 2.25134 2.29193 2.29461 Alpha virt. eigenvalues -- 2.40112 2.48684 2.51898 2.55491 2.64134 Alpha virt. eigenvalues -- 2.64155 2.68719 2.71585 2.75028 2.83480 Alpha virt. eigenvalues -- 2.94737 3.09017 3.37714 3.92889 4.05035 Alpha virt. eigenvalues -- 4.09591 4.16336 4.25047 4.34593 4.40059 Alpha virt. eigenvalues -- 4.71142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.469837 0.480000 0.001314 -0.036815 -0.009606 0.541271 2 C 0.480000 5.167944 0.480764 -0.053491 -0.036327 -0.078321 3 C 0.001314 0.480764 4.940787 0.541380 -0.020780 -0.032584 4 C -0.036815 -0.053491 0.541380 4.938547 0.523893 -0.039887 5 C -0.009606 -0.036327 -0.020780 0.523893 4.846676 0.540105 6 C 0.541271 -0.078321 -0.032584 -0.039887 0.540105 4.944670 7 H -0.041064 0.347959 -0.036408 0.004570 0.000287 0.004900 8 Cl 0.003471 -0.062962 0.227029 -0.065295 0.004540 0.000462 9 H 0.000539 0.004840 -0.043433 0.361679 -0.038126 0.004291 10 H 0.004036 0.000762 0.004686 -0.042849 0.361502 -0.037919 11 H -0.034725 0.006776 0.000138 0.004771 -0.040546 0.350395 12 O 0.291750 -0.058024 0.004540 0.000367 0.002703 -0.050535 13 H -0.030325 -0.004150 0.000602 -0.000018 -0.000211 0.006270 7 8 9 10 11 12 1 C -0.041064 0.003471 0.000539 0.004036 -0.034725 0.291750 2 C 0.347959 -0.062962 0.004840 0.000762 0.006776 -0.058024 3 C -0.036408 0.227029 -0.043433 0.004686 0.000138 0.004540 4 C 0.004570 -0.065295 0.361679 -0.042849 0.004771 0.000367 5 C 0.000287 0.004540 -0.038126 0.361502 -0.040546 0.002703 6 C 0.004900 0.000462 0.004291 -0.037919 0.350395 -0.050535 7 H 0.579249 -0.001386 -0.000165 0.000013 -0.000150 -0.005511 8 Cl -0.001386 16.938065 -0.000667 -0.000175 0.000011 -0.000059 9 H -0.000165 -0.000667 0.572463 -0.005611 -0.000132 0.000002 10 H 0.000013 -0.000175 -0.005611 0.575792 -0.005704 -0.000063 11 H -0.000150 0.000011 -0.000132 -0.005704 0.562941 -0.001284 12 O -0.005511 -0.000059 0.000002 -0.000063 -0.001284 8.204200 13 H 0.006380 -0.000022 -0.000001 0.000005 -0.000281 0.242900 13 1 C -0.030325 2 C -0.004150 3 C 0.000602 4 C -0.000018 5 C -0.000211 6 C 0.006270 7 H 0.006380 8 Cl -0.000022 9 H -0.000001 10 H 0.000005 11 H -0.000281 12 O 0.242900 13 H 0.366247 Mulliken atomic charges: 1 1 C 0.360316 2 C -0.195772 3 C -0.068037 4 C -0.136852 5 C -0.134109 6 C -0.153117 7 H 0.141326 8 Cl -0.043011 9 H 0.144322 10 H 0.145526 11 H 0.157790 12 O -0.630986 13 H 0.412604 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360316 2 C -0.054446 3 C -0.068037 4 C 0.007470 5 C 0.011417 6 C 0.004673 7 H 0.000000 8 Cl -0.043011 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.218382 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.611470 2 C -0.245090 3 C 0.508340 4 C -0.235206 5 C 0.117194 6 C -0.153757 7 H 0.042672 8 Cl -0.364773 9 H 0.048345 10 H 0.024168 11 H 0.056486 12 O -0.700940 13 H 0.291090 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.611470 2 C -0.202418 3 C 0.508340 4 C -0.186860 5 C 0.141362 6 C -0.097271 7 H 0.000000 8 Cl -0.364773 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.409850 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.0288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4727 Y= -0.4763 Z= 0.0000 Tot= 1.5478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7501 YY= -42.1572 ZZ= -55.3457 XY= -1.6954 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3325 YY= 9.2605 ZZ= -3.9280 XY= -1.6954 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6400 YYY= -17.5261 ZZZ= 0.0000 XYY= 12.9913 XXY= 2.4740 XXZ= 0.0000 XZZ= -0.6022 YZZ= -4.5939 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1049.2266 YYYY= -358.8061 ZZZZ= -56.1075 XXXY= 11.3603 XXXZ= -0.0014 YYYX= -42.8367 YYYZ= 0.0000 ZZZX= -0.0015 ZZZY= 0.0004 XXYY= -214.4543 XXZZ= -186.8478 YYZZ= -88.4258 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= -5.0825 N-N= 3.952670613808D+02 E-N=-2.597868665605D+03 KE= 7.627629003415D+02 Exact polarizability: 100.876 2.036 84.032 0.000 0.000 27.595 Approx polarizability: 161.467 0.426 139.874 0.000 0.000 41.434 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001962694 -0.001199356 -0.000000105 2 6 -0.001299182 -0.000397833 0.000000027 3 6 0.002477873 0.000735270 0.000000026 4 6 -0.000802442 -0.000209053 -0.000000034 5 6 0.000285171 -0.000121284 0.000000034 6 6 0.000136422 0.000307575 0.000000023 7 1 0.000186910 0.000093576 0.000000006 8 17 -0.001573229 -0.000405692 -0.000000003 9 1 0.000034634 0.000083484 0.000000001 10 1 0.000133916 -0.000061902 -0.000000008 11 1 -0.000157310 -0.000011561 -0.000000004 12 8 -0.001865890 0.001547877 0.000000066 13 1 0.000480433 -0.000361102 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477873 RMS 0.000779397 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.2670613808 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 395.2670613808 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -767.061459946 A.U. after 10 cycles Convg = 0.7178D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54810 -19.18801 -10.26416 -10.25736 -10.20729 Alpha occ. eigenvalues -- -10.20436 -10.19998 -10.19620 -9.46440 -7.22837 Alpha occ. eigenvalues -- -7.21867 -7.21835 -1.06878 -0.88963 -0.83415 Alpha occ. eigenvalues -- -0.75541 -0.73824 -0.63691 -0.60329 -0.55226 Alpha occ. eigenvalues -- -0.51317 -0.48078 -0.45060 -0.43520 -0.41998 Alpha occ. eigenvalues -- -0.40198 -0.38278 -0.37243 -0.35820 -0.31928 Alpha occ. eigenvalues -- -0.31260 -0.25421 -0.23164 Alpha virt. eigenvalues -- -0.01475 0.00052 0.02700 0.06488 0.10844 Alpha virt. eigenvalues -- 0.14224 0.15143 0.16179 0.17547 0.23638 Alpha virt. eigenvalues -- 0.26324 0.28458 0.31077 0.33248 0.40062 Alpha virt. eigenvalues -- 0.41193 0.42651 0.44520 0.50197 0.50553 Alpha virt. eigenvalues -- 0.51675 0.53028 0.56825 0.58573 0.59365 Alpha virt. eigenvalues -- 0.60180 0.60266 0.60997 0.63426 0.64825 Alpha virt. eigenvalues -- 0.65735 0.73903 0.73910 0.76391 0.81655 Alpha virt. eigenvalues -- 0.83072 0.84083 0.85426 0.87406 0.89139 Alpha virt. eigenvalues -- 0.89928 0.91386 0.93172 0.94002 0.95302 Alpha virt. eigenvalues -- 0.97564 1.02128 1.05736 1.09336 1.12474 Alpha virt. eigenvalues -- 1.16441 1.19252 1.22954 1.26507 1.35008 Alpha virt. eigenvalues -- 1.35206 1.36957 1.42932 1.44271 1.46266 Alpha virt. eigenvalues -- 1.46785 1.55177 1.68175 1.72434 1.74664 Alpha virt. eigenvalues -- 1.77197 1.85118 1.89216 1.92088 1.93332 Alpha virt. eigenvalues -- 1.96428 1.96527 2.05877 2.10356 2.12571 Alpha virt. eigenvalues -- 2.13008 2.23191 2.24878 2.28990 2.29222 Alpha virt. eigenvalues -- 2.39894 2.48438 2.51671 2.55285 2.63901 Alpha virt. eigenvalues -- 2.63907 2.68479 2.71383 2.74814 2.83257 Alpha virt. eigenvalues -- 2.94492 3.08786 3.37483 3.92616 4.05033 Alpha virt. eigenvalues -- 4.09233 4.16139 4.25188 4.34533 4.39932 Alpha virt. eigenvalues -- 4.70924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.469042 0.478950 0.001650 -0.036570 -0.009439 0.542577 2 C 0.478950 5.168564 0.479017 -0.055250 -0.036338 -0.077876 3 C 0.001650 0.479017 4.934900 0.539637 -0.020409 -0.032552 4 C -0.036570 -0.055250 0.539637 4.944113 0.522730 -0.039584 5 C -0.009439 -0.036338 -0.020409 0.522730 4.852809 0.539564 6 C 0.542577 -0.077876 -0.032552 -0.039584 0.539564 4.949466 7 H -0.040770 0.349598 -0.034275 0.004502 0.000320 0.004751 8 Cl 0.003411 -0.062688 0.234024 -0.065546 0.004530 0.000491 9 H 0.000533 0.004911 -0.041672 0.361163 -0.039541 0.004302 10 H 0.004186 0.000732 0.004802 -0.043595 0.359663 -0.040219 11 H -0.035138 0.007021 0.000087 0.004924 -0.042948 0.348266 12 O 0.291086 -0.057742 0.004535 0.000364 0.002724 -0.050787 13 H -0.030170 -0.003785 0.000597 -0.000020 -0.000200 0.006164 7 8 9 10 11 12 1 C -0.040770 0.003411 0.000533 0.004186 -0.035138 0.291086 2 C 0.349598 -0.062688 0.004911 0.000732 0.007021 -0.057742 3 C -0.034275 0.234024 -0.041672 0.004802 0.000087 0.004535 4 C 0.004502 -0.065546 0.361163 -0.043595 0.004924 0.000364 5 C 0.000320 0.004530 -0.039541 0.359663 -0.042948 0.002724 6 C 0.004751 0.000491 0.004302 -0.040219 0.348266 -0.050787 7 H 0.563480 -0.001294 -0.000162 0.000013 -0.000150 -0.005424 8 Cl -0.001294 16.909853 -0.000508 -0.000175 0.000011 -0.000057 9 H -0.000162 -0.000508 0.573199 -0.005753 -0.000135 0.000002 10 H 0.000013 -0.000175 -0.005753 0.595132 -0.006038 -0.000065 11 H -0.000150 0.000011 -0.000135 -0.006038 0.582630 -0.001257 12 O -0.005424 -0.000057 0.000002 -0.000065 -0.001257 8.208733 13 H 0.006173 -0.000021 -0.000001 0.000005 -0.000294 0.244111 13 1 C -0.030170 2 C -0.003785 3 C 0.000597 4 C -0.000020 5 C -0.000200 6 C 0.006164 7 H 0.006173 8 Cl -0.000021 9 H -0.000001 10 H 0.000005 11 H -0.000294 12 O 0.244111 13 H 0.360714 Mulliken atomic charges: 1 1 C 0.360651 2 C -0.195115 3 C -0.070342 4 C -0.136869 5 C -0.133466 6 C -0.154564 7 H 0.153238 8 Cl -0.022032 9 H 0.143662 10 H 0.131313 11 H 0.143019 12 O -0.636222 13 H 0.416727 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360651 2 C -0.041877 3 C -0.070342 4 C 0.006794 5 C -0.002154 6 C -0.011545 7 H 0.000000 8 Cl -0.022032 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.219495 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.614012 2 C -0.246197 3 C 0.513318 4 C -0.238182 5 C 0.117521 6 C -0.159107 7 H 0.050805 8 Cl -0.345694 9 H 0.047717 10 H 0.012326 11 H 0.044725 12 O -0.707920 13 H 0.296676 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.614012 2 C -0.195392 3 C 0.513318 4 C -0.190465 5 C 0.129847 6 C -0.114381 7 H 0.000000 8 Cl -0.345694 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.411244 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.1655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9771 Y= -0.8900 Z= 0.0000 Tot= 1.3217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6646 YY= -42.4365 ZZ= -55.3358 XY= -1.8737 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1856 YY= 9.0425 ZZ= -3.8569 XY= -1.8737 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0845 YYY= -20.0367 ZZZ= 0.0000 XYY= 12.0065 XXY= 1.0499 XXZ= 0.0000 XZZ= -0.9143 YZZ= -4.8322 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1046.9864 YYYY= -362.2891 ZZZZ= -56.0765 XXXY= 11.2286 XXXZ= -0.0014 YYYX= -44.7420 YYYZ= 0.0000 ZZZX= -0.0015 ZZZY= 0.0004 XXYY= -215.0257 XXZZ= -186.7183 YYZZ= -88.5929 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= -5.1735 N-N= 3.952670613808D+02 E-N=-2.597837167661D+03 KE= 7.627610927819D+02 Exact polarizability: 101.261 2.184 84.009 0.000 0.000 27.591 Approx polarizability: 162.350 0.672 139.631 0.000 0.000 41.433 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001564876 -0.001360969 -0.000000106 2 6 -0.000860666 -0.000097580 0.000000027 3 6 -0.000010543 -0.000743456 0.000000021 4 6 0.000186277 0.000574179 -0.000000032 5 6 -0.000360567 -0.000281143 0.000000032 6 6 0.000214129 0.000212189 0.000000024 7 1 0.000063532 0.000211621 0.000000006 8 17 0.000260758 0.000360730 0.000000001 9 1 -0.000078051 -0.000065561 0.000000002 10 1 0.000129285 0.000204801 -0.000000009 11 1 -0.000011763 -0.000085871 -0.000000003 12 8 -0.001369569 0.001709194 0.000000069 13 1 0.000272301 -0.000638135 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709194 RMS 0.000551697 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.2670613808 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 395.2670613808 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -767.060736325 A.U. after 10 cycles Convg = 0.5641D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54902 -19.19190 -10.26366 -10.25604 -10.20519 Alpha occ. eigenvalues -- -10.20191 -10.19591 -10.19304 -9.46536 -7.22927 Alpha occ. eigenvalues -- -7.21964 -7.21935 -1.07261 -0.88893 -0.83292 Alpha occ. eigenvalues -- -0.75358 -0.73659 -0.63600 -0.60183 -0.55263 Alpha occ. eigenvalues -- -0.51096 -0.47921 -0.44841 -0.43363 -0.42091 Alpha occ. eigenvalues -- -0.40230 -0.37950 -0.37320 -0.35716 -0.31811 Alpha occ. eigenvalues -- -0.31364 -0.25315 -0.23043 Alpha virt. eigenvalues -- -0.01251 0.00283 0.02683 0.05446 0.11577 Alpha virt. eigenvalues -- 0.14118 0.15368 0.16765 0.18616 0.23544 Alpha virt. eigenvalues -- 0.26472 0.28685 0.31323 0.33344 0.39955 Alpha virt. eigenvalues -- 0.41212 0.42619 0.44372 0.50285 0.50754 Alpha virt. eigenvalues -- 0.51896 0.53190 0.56933 0.58788 0.59763 Alpha virt. eigenvalues -- 0.60486 0.60748 0.61128 0.63453 0.65055 Alpha virt. eigenvalues -- 0.66043 0.73585 0.74107 0.76302 0.82171 Alpha virt. eigenvalues -- 0.83125 0.84138 0.85718 0.87293 0.89022 Alpha virt. eigenvalues -- 0.90544 0.91320 0.93237 0.94059 0.94894 Alpha virt. eigenvalues -- 0.97703 1.02190 1.05841 1.09297 1.12792 Alpha virt. eigenvalues -- 1.16535 1.19465 1.23155 1.26300 1.35006 Alpha virt. eigenvalues -- 1.35121 1.37096 1.43158 1.44470 1.46572 Alpha virt. eigenvalues -- 1.47132 1.55318 1.68152 1.72056 1.74809 Alpha virt. eigenvalues -- 1.77362 1.85089 1.89462 1.92145 1.93582 Alpha virt. eigenvalues -- 1.96516 1.96575 2.06102 2.10546 2.12810 Alpha virt. eigenvalues -- 2.13234 2.23496 2.24963 2.29214 2.29445 Alpha virt. eigenvalues -- 2.39568 2.48344 2.51808 2.55420 2.64088 Alpha virt. eigenvalues -- 2.64135 2.68663 2.71566 2.75014 2.83517 Alpha virt. eigenvalues -- 2.94401 3.08883 3.37701 3.92251 4.05150 Alpha virt. eigenvalues -- 4.09646 4.16232 4.25235 4.34732 4.40090 Alpha virt. eigenvalues -- 4.71081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.483748 0.479517 0.001155 -0.037113 -0.009549 0.542365 2 C 0.479517 5.170992 0.481257 -0.054088 -0.036474 -0.076972 3 C 0.001155 0.481257 4.937715 0.539787 -0.021026 -0.032807 4 C -0.037113 -0.054088 0.539787 4.934494 0.524911 -0.039972 5 C -0.009549 -0.036474 -0.021026 0.524911 4.842875 0.540487 6 C 0.542365 -0.076972 -0.032807 -0.039972 0.540487 4.943439 7 H -0.043409 0.346566 -0.035857 0.004697 0.000262 0.004921 8 Cl 0.003628 -0.063577 0.230545 -0.064556 0.004441 0.000481 9 H 0.000558 0.004698 -0.041690 0.363062 -0.036433 0.004155 10 H 0.004043 0.000764 0.004594 -0.040900 0.362467 -0.038245 11 H -0.037220 0.006828 0.000121 0.004854 -0.040248 0.350091 12 O 0.286361 -0.058333 0.004562 0.000353 0.002666 -0.049938 13 H -0.031609 -0.003984 0.000589 -0.000018 -0.000209 0.006272 7 8 9 10 11 12 1 C -0.043409 0.003628 0.000558 0.004043 -0.037220 0.286361 2 C 0.346566 -0.063577 0.004698 0.000764 0.006828 -0.058333 3 C -0.035857 0.230545 -0.041690 0.004594 0.000121 0.004562 4 C 0.004697 -0.064556 0.363062 -0.040900 0.004854 0.000353 5 C 0.000262 0.004441 -0.036433 0.362467 -0.040248 0.002666 6 C 0.004921 0.000481 0.004155 -0.038245 0.350091 -0.049938 7 H 0.590360 -0.001210 -0.000163 0.000013 -0.000154 -0.005691 8 Cl -0.001210 16.923027 -0.000708 -0.000169 0.000011 -0.000058 9 H -0.000163 -0.000708 0.552310 -0.005348 -0.000131 0.000002 10 H 0.000013 -0.000169 -0.005348 0.564697 -0.005728 -0.000062 11 H -0.000154 0.000011 -0.000131 -0.005728 0.572714 -0.001263 12 O -0.005691 -0.000058 0.000002 -0.000062 -0.001263 8.218357 13 H 0.006733 -0.000022 -0.000001 0.000005 -0.000302 0.241895 13 1 C -0.031609 2 C -0.003984 3 C 0.000589 4 C -0.000018 5 C -0.000209 6 C 0.006272 7 H 0.006733 8 Cl -0.000022 9 H -0.000001 10 H 0.000005 11 H -0.000302 12 O 0.241895 13 H 0.374315 Mulliken atomic charges: 1 1 C 0.357526 2 C -0.197195 3 C -0.068947 4 C -0.135510 5 C -0.134170 6 C -0.154278 7 H 0.132932 8 Cl -0.031831 9 H 0.159690 10 H 0.153870 11 H 0.150427 12 O -0.638849 13 H 0.406335 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.357526 2 C -0.064263 3 C -0.068947 4 C 0.024180 5 C 0.019700 6 C -0.003851 7 H 0.000000 8 Cl -0.031831 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.232513 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.602388 2 C -0.243026 3 C 0.506428 4 C -0.230442 5 C 0.118064 6 C -0.154036 7 H 0.036370 8 Cl -0.354318 9 H 0.059670 10 H 0.030977 11 H 0.050716 12 O -0.704617 13 H 0.281824 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.602388 2 C -0.206656 3 C 0.506428 4 C -0.170772 5 C 0.149042 6 C -0.103319 7 H 0.000000 8 Cl -0.354318 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.422793 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.0059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9988 Y= -0.0835 Z= 0.0000 Tot= 1.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9032 YY= -41.9900 ZZ= -55.3290 XY= -1.5350 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4958 YY= 9.4174 ZZ= -3.9216 XY= -1.5350 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6200 YYY= -15.0602 ZZZ= 0.0000 XYY= 12.0307 XXY= 3.3988 XXZ= 0.0000 XZZ= -0.8716 YZZ= -4.3869 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1050.0474 YYYY= -356.3908 ZZZZ= -56.0628 XXXY= 12.9722 XXXZ= -0.0014 YYYX= -41.7423 YYYZ= 0.0000 ZZZX= -0.0015 ZZZY= 0.0004 XXYY= -215.3149 XXZZ= -186.8568 YYZZ= -88.2801 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= -5.0200 N-N= 3.952670613808D+02 E-N=-2.597882152164D+03 KE= 7.627666918945D+02 Exact polarizability: 100.809 2.332 83.911 0.000 0.000 27.593 Approx polarizability: 161.278 1.232 139.621 0.000 0.000 41.433 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022330 0.001465653 -0.000000116 2 6 0.000103410 -0.000348237 0.000000029 3 6 0.000745108 0.000706133 0.000000020 4 6 -0.000469867 -0.000234106 -0.000000034 5 6 -0.000085841 0.000351016 0.000000031 6 6 0.000262039 -0.000752870 0.000000025 7 1 0.000062194 -0.000053640 0.000000008 8 17 -0.000466094 -0.000339486 0.000000000 9 1 0.000151207 0.000038404 0.000000003 10 1 -0.000022130 -0.000139292 -0.000000008 11 1 -0.000131766 0.000165396 -0.000000003 12 8 0.001201549 -0.001182375 0.000000073 13 1 -0.000327479 0.000323404 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465653 RMS 0.000477774 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.2670613808 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 395.2670613808 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -767.060997489 A.U. after 7 cycles Convg = 0.9945D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54856 -19.18994 -10.26390 -10.25670 -10.20477 Alpha occ. eigenvalues -- -10.20459 -10.19794 -10.19461 -9.46488 -7.22882 Alpha occ. eigenvalues -- -7.21916 -7.21885 -1.07068 -0.88926 -0.83352 Alpha occ. eigenvalues -- -0.75449 -0.73740 -0.63642 -0.60255 -0.55243 Alpha occ. eigenvalues -- -0.51204 -0.47998 -0.44949 -0.43443 -0.42041 Alpha occ. eigenvalues -- -0.40206 -0.38121 -0.37282 -0.35774 -0.31867 Alpha occ. eigenvalues -- -0.31312 -0.25369 -0.23103 Alpha virt. eigenvalues -- -0.01362 0.00168 0.02697 0.05969 0.11241 Alpha virt. eigenvalues -- 0.14182 0.15255 0.16459 0.18059 0.23594 Alpha virt. eigenvalues -- 0.26409 0.28560 0.31200 0.33295 0.40013 Alpha virt. eigenvalues -- 0.41192 0.42633 0.44454 0.50241 0.50655 Alpha virt. eigenvalues -- 0.51777 0.53123 0.56881 0.58671 0.59560 Alpha virt. eigenvalues -- 0.60379 0.60486 0.61047 0.63437 0.64942 Alpha virt. eigenvalues -- 0.65889 0.73747 0.74008 0.76346 0.81956 Alpha virt. eigenvalues -- 0.83097 0.84092 0.85561 0.87350 0.89091 Alpha virt. eigenvalues -- 0.90221 0.91354 0.93214 0.94015 0.95099 Alpha virt. eigenvalues -- 0.97635 1.02160 1.05785 1.09317 1.12634 Alpha virt. eigenvalues -- 1.16488 1.19357 1.23056 1.26404 1.35009 Alpha virt. eigenvalues -- 1.35165 1.37023 1.43044 1.44374 1.46418 Alpha virt. eigenvalues -- 1.46959 1.55248 1.68165 1.72246 1.74738 Alpha virt. eigenvalues -- 1.77280 1.85106 1.89339 1.92120 1.93454 Alpha virt. eigenvalues -- 1.96500 1.96523 2.05990 2.10451 2.12691 Alpha virt. eigenvalues -- 2.13123 2.23344 2.24921 2.29102 2.29334 Alpha virt. eigenvalues -- 2.39733 2.48392 2.51740 2.55354 2.63995 Alpha virt. eigenvalues -- 2.64021 2.68572 2.71475 2.74914 2.83388 Alpha virt. eigenvalues -- 2.94447 3.08834 3.37593 3.92435 4.05094 Alpha virt. eigenvalues -- 4.09439 4.16186 4.25212 4.34634 4.40011 Alpha virt. eigenvalues -- 4.71003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.476313 0.479226 0.001419 -0.036849 -0.009479 0.542529 2 C 0.479226 5.169750 0.480119 -0.054652 -0.036415 -0.077408 3 C 0.001419 0.480119 4.936249 0.539756 -0.020713 -0.032694 4 C -0.036849 -0.054652 0.539756 4.939195 0.523836 -0.039770 5 C -0.009479 -0.036415 -0.020713 0.523836 4.847741 0.540019 6 C 0.542529 -0.077408 -0.032694 -0.039770 0.540019 4.946385 7 H -0.042069 0.348183 -0.035058 0.004598 0.000292 0.004835 8 Cl 0.003519 -0.063138 0.232311 -0.065061 0.004485 0.000486 9 H 0.000546 0.004803 -0.041692 0.362177 -0.037966 0.004228 10 H 0.004114 0.000748 0.004697 -0.042229 0.361189 -0.039222 11 H -0.036187 0.006925 0.000104 0.004889 -0.041592 0.349198 12 O 0.288702 -0.058042 0.004550 0.000358 0.002696 -0.050367 13 H -0.030884 -0.003881 0.000594 -0.000019 -0.000205 0.006218 7 8 9 10 11 12 1 C -0.042069 0.003519 0.000546 0.004114 -0.036187 0.288702 2 C 0.348183 -0.063138 0.004803 0.000748 0.006925 -0.058042 3 C -0.035058 0.232311 -0.041692 0.004697 0.000104 0.004550 4 C 0.004598 -0.065061 0.362177 -0.042229 0.004889 0.000358 5 C 0.000292 0.004485 -0.037966 0.361189 -0.041592 0.002696 6 C 0.004835 0.000486 0.004228 -0.039222 0.349198 -0.050367 7 H 0.576728 -0.001253 -0.000162 0.000013 -0.000152 -0.005555 8 Cl -0.001253 16.916444 -0.000611 -0.000172 0.000011 -0.000057 9 H -0.000162 -0.000611 0.562639 -0.005547 -0.000133 0.000002 10 H 0.000013 -0.000172 -0.005547 0.579676 -0.005880 -0.000064 11 H -0.000152 0.000011 -0.000133 -0.005880 0.577650 -0.001262 12 O -0.005555 -0.000057 0.000002 -0.000064 -0.001262 8.213568 13 H 0.006447 -0.000021 -0.000001 0.000005 -0.000298 0.243049 13 1 C -0.030884 2 C -0.003881 3 C 0.000594 4 C -0.000019 5 C -0.000205 6 C 0.006218 7 H 0.006447 8 Cl -0.000021 9 H -0.000001 10 H 0.000005 11 H -0.000298 12 O 0.243049 13 H 0.367436 Mulliken atomic charges: 1 1 C 0.359102 2 C -0.196219 3 C -0.069640 4 C -0.136231 5 C -0.133887 6 C -0.154438 7 H 0.143154 8 Cl -0.026942 9 H 0.151718 10 H 0.142672 11 H 0.146729 12 O -0.637577 13 H 0.411560 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.359102 2 C -0.053065 3 C -0.069640 4 C 0.015487 5 C 0.008785 6 C -0.007709 7 H 0.000000 8 Cl -0.026942 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.226017 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.608209 2 C -0.244628 3 C 0.509876 4 C -0.234333 5 C 0.117742 6 C -0.156565 7 H 0.043630 8 Cl -0.350016 9 H 0.053713 10 H 0.021708 11 H 0.047720 12 O -0.706356 13 H 0.289301 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.608209 2 C -0.200997 3 C 0.509876 4 C -0.180620 5 C 0.139450 6 C -0.108845 7 H 0.000000 8 Cl -0.350016 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.417056 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.0837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9878 Y= -0.4866 Z= -0.1325 Tot= 1.1091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7843 YY= -42.2102 ZZ= -55.3324 XY= -1.7041 XZ= -0.0075 YZ= -0.0210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3420 YY= 9.2321 ZZ= -3.8901 XY= -1.7041 XZ= -0.0075 YZ= -0.0210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8535 YYY= -17.5451 ZZZ= -0.1668 XYY= 12.0201 XXY= 2.2259 XXZ= -0.4242 XZZ= -0.8929 YZZ= -4.6095 YYZ= -0.2213 XYZ= -0.0208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5213 YYYY= -359.2965 ZZZZ= -56.0698 XXXY= 12.1025 XXXZ= 0.0663 YYYX= -43.2404 YYYZ= -0.1745 ZZZX= 0.0098 ZZZY= -0.0231 XXYY= -215.1631 XXZZ= -186.7879 YYZZ= -88.4349 XXYZ= 0.0910 YYXZ= -0.0973 ZZXY= -5.0967 N-N= 3.952670613808D+02 E-N=-2.597859932443D+03 KE= 7.627638752306D+02 Exact polarizability: 101.032 2.260 83.955 -0.003 -0.001 27.592 Approx polarizability: 161.805 0.956 139.616 -0.001 -0.002 41.433 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266347 0.000057232 -0.000341159 2 6 -0.000375204 -0.000224098 0.000335437 3 6 0.000369753 -0.000015547 -0.000050087 4 6 -0.000139617 0.000166752 0.000260281 5 6 -0.000224397 0.000035606 0.000161334 6 6 0.000234722 -0.000273374 0.000302874 7 1 0.000064774 0.000093956 -0.000257189 8 17 -0.000102616 0.000016287 0.000185083 9 1 0.000041391 -0.000022053 -0.000251892 10 1 0.000050542 0.000013598 -0.000213088 11 1 -0.000073263 0.000037157 -0.000246645 12 8 -0.000088524 0.000254565 0.000769635 13 1 -0.000023909 -0.000140080 -0.000654582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769635 RMS 0.000251513 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.2670613808 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 395.2670613808 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -767.060997505 A.U. after 8 cycles Convg = 0.4147D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54856 -19.18994 -10.26390 -10.25670 -10.20476 Alpha occ. eigenvalues -- -10.20459 -10.19794 -10.19461 -9.46488 -7.22882 Alpha occ. eigenvalues -- -7.21916 -7.21885 -1.07068 -0.88926 -0.83352 Alpha occ. eigenvalues -- -0.75449 -0.73740 -0.63642 -0.60255 -0.55243 Alpha occ. eigenvalues -- -0.51204 -0.47998 -0.44949 -0.43443 -0.42041 Alpha occ. eigenvalues -- -0.40206 -0.38121 -0.37282 -0.35774 -0.31867 Alpha occ. eigenvalues -- -0.31312 -0.25369 -0.23103 Alpha virt. eigenvalues -- -0.01362 0.00168 0.02697 0.05969 0.11241 Alpha virt. eigenvalues -- 0.14182 0.15255 0.16459 0.18059 0.23594 Alpha virt. eigenvalues -- 0.26409 0.28560 0.31200 0.33295 0.40013 Alpha virt. eigenvalues -- 0.41192 0.42633 0.44454 0.50241 0.50655 Alpha virt. eigenvalues -- 0.51777 0.53123 0.56881 0.58671 0.59560 Alpha virt. eigenvalues -- 0.60379 0.60486 0.61047 0.63437 0.64942 Alpha virt. eigenvalues -- 0.65889 0.73747 0.74008 0.76346 0.81956 Alpha virt. eigenvalues -- 0.83097 0.84092 0.85561 0.87350 0.89091 Alpha virt. eigenvalues -- 0.90221 0.91354 0.93214 0.94015 0.95099 Alpha virt. eigenvalues -- 0.97635 1.02160 1.05785 1.09317 1.12634 Alpha virt. eigenvalues -- 1.16488 1.19357 1.23056 1.26404 1.35009 Alpha virt. eigenvalues -- 1.35165 1.37023 1.43044 1.44374 1.46418 Alpha virt. eigenvalues -- 1.46959 1.55248 1.68165 1.72246 1.74738 Alpha virt. eigenvalues -- 1.77280 1.85106 1.89339 1.92120 1.93454 Alpha virt. eigenvalues -- 1.96500 1.96523 2.05990 2.10452 2.12691 Alpha virt. eigenvalues -- 2.13123 2.23344 2.24921 2.29102 2.29334 Alpha virt. eigenvalues -- 2.39733 2.48392 2.51740 2.55354 2.63995 Alpha virt. eigenvalues -- 2.64021 2.68572 2.71475 2.74914 2.83388 Alpha virt. eigenvalues -- 2.94447 3.08834 3.37593 3.92435 4.05094 Alpha virt. eigenvalues -- 4.09439 4.16186 4.25212 4.34634 4.40011 Alpha virt. eigenvalues -- 4.71003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.476313 0.479226 0.001419 -0.036849 -0.009479 0.542529 2 C 0.479226 5.169750 0.480119 -0.054652 -0.036415 -0.077408 3 C 0.001419 0.480119 4.936248 0.539756 -0.020713 -0.032694 4 C -0.036849 -0.054652 0.539756 4.939195 0.523836 -0.039770 5 C -0.009479 -0.036415 -0.020713 0.523836 4.847741 0.540019 6 C 0.542529 -0.077408 -0.032694 -0.039770 0.540019 4.946386 7 H -0.042069 0.348183 -0.035058 0.004598 0.000292 0.004835 8 Cl 0.003519 -0.063138 0.232311 -0.065061 0.004485 0.000486 9 H 0.000546 0.004803 -0.041692 0.362177 -0.037966 0.004228 10 H 0.004114 0.000748 0.004697 -0.042229 0.361189 -0.039222 11 H -0.036187 0.006925 0.000104 0.004889 -0.041592 0.349198 12 O 0.288702 -0.058042 0.004550 0.000358 0.002696 -0.050367 13 H -0.030884 -0.003881 0.000594 -0.000019 -0.000205 0.006218 7 8 9 10 11 12 1 C -0.042069 0.003519 0.000546 0.004114 -0.036187 0.288702 2 C 0.348183 -0.063138 0.004803 0.000748 0.006925 -0.058042 3 C -0.035058 0.232311 -0.041692 0.004697 0.000104 0.004550 4 C 0.004598 -0.065061 0.362177 -0.042229 0.004889 0.000358 5 C 0.000292 0.004485 -0.037966 0.361189 -0.041592 0.002696 6 C 0.004835 0.000486 0.004228 -0.039222 0.349198 -0.050367 7 H 0.576728 -0.001253 -0.000162 0.000013 -0.000152 -0.005555 8 Cl -0.001253 16.916445 -0.000611 -0.000172 0.000011 -0.000057 9 H -0.000162 -0.000611 0.562639 -0.005547 -0.000133 0.000002 10 H 0.000013 -0.000172 -0.005547 0.579676 -0.005880 -0.000064 11 H -0.000152 0.000011 -0.000133 -0.005880 0.577649 -0.001262 12 O -0.005555 -0.000057 0.000002 -0.000064 -0.001262 8.213568 13 H 0.006447 -0.000021 -0.000001 0.000005 -0.000298 0.243049 13 1 C -0.030884 2 C -0.003881 3 C 0.000594 4 C -0.000019 5 C -0.000205 6 C 0.006218 7 H 0.006447 8 Cl -0.000021 9 H -0.000001 10 H 0.000005 11 H -0.000298 12 O 0.243049 13 H 0.367436 Mulliken atomic charges: 1 1 C 0.359102 2 C -0.196218 3 C -0.069640 4 C -0.136231 5 C -0.133888 6 C -0.154438 7 H 0.143154 8 Cl -0.026942 9 H 0.151717 10 H 0.142672 11 H 0.146729 12 O -0.637577 13 H 0.411560 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.359102 2 C -0.053065 3 C -0.069640 4 C 0.015487 5 C 0.008784 6 C -0.007710 7 H 0.000000 8 Cl -0.026942 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.226017 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.608209 2 C -0.244627 3 C 0.509877 4 C -0.234333 5 C 0.117741 6 C -0.156566 7 H 0.043630 8 Cl -0.350017 9 H 0.053713 10 H 0.021708 11 H 0.047720 12 O -0.706356 13 H 0.289301 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.608209 2 C -0.200997 3 C 0.509877 4 C -0.180620 5 C 0.139449 6 C -0.108845 7 H 0.000000 8 Cl -0.350017 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.417056 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1199.0837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9878 Y= -0.4866 Z= 0.1325 Tot= 1.1091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7843 YY= -42.2102 ZZ= -55.3324 XY= -1.7041 XZ= 0.0075 YZ= 0.0209 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3420 YY= 9.2321 ZZ= -3.8901 XY= -1.7041 XZ= 0.0075 YZ= 0.0209 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8535 YYY= -17.5452 ZZZ= 0.1669 XYY= 12.0202 XXY= 2.2259 XXZ= 0.4242 XZZ= -0.8929 YZZ= -4.6095 YYZ= 0.2215 XYZ= 0.0207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5214 YYYY= -359.2965 ZZZZ= -56.0698 XXXY= 12.1024 XXXZ= -0.0691 YYYX= -43.2404 YYYZ= 0.1745 ZZZX= -0.0127 ZZZY= 0.0240 XXYY= -215.1631 XXZZ= -186.7879 YYZZ= -88.4349 XXYZ= -0.0910 YYXZ= 0.0968 ZZXY= -5.0967 N-N= 3.952670613808D+02 E-N=-2.597859929607D+03 KE= 7.627638747877D+02 Exact polarizability: 101.032 2.260 83.955 0.003 0.001 27.592 Approx polarizability: 161.805 0.956 139.616 0.001 0.001 41.433 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266244 0.000057165 0.000340941 2 6 -0.000375302 -0.000223996 -0.000335379 3 6 0.000369904 -0.000015563 0.000050131 4 6 -0.000139652 0.000166639 -0.000260346 5 6 -0.000224460 0.000035622 -0.000161269 6 6 0.000234766 -0.000273351 -0.000302823 7 1 0.000064795 0.000093978 0.000257201 8 17 -0.000102609 0.000016297 -0.000185084 9 1 0.000041401 -0.000022043 0.000251893 10 1 0.000050554 0.000013618 0.000213068 11 1 -0.000073242 0.000037163 0.000246636 12 8 -0.000088493 0.000254544 -0.000769487 13 1 -0.000023907 -0.000140071 0.000654517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769487 RMS 0.000251490 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.3517610683D-03 Isotropic polarizability= 70.86 Bohr**3. 1 2 3 1 0.101037D+03 2 0.225965D+01 0.839559D+02 3 0.518919D-04 -0.259679D-03 0.275917D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.3724491651D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 3.1533161521D-03 Max difference in off-diagonal hyperpolarizabilities= 2.3728018926D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.895718D+02 K= 2 block: 1 2 1 0.119455D+03 2 -0.392272D+02 0.258479D+02 K= 3 block: 1 2 3 1 0.107155D-03 2 0.476773D-03 -0.115445D-03 3 -0.157707D+01 -0.340320D+00 -0.742146D-04 Full mass-weighted force constant matrix: Low frequencies --- -6.6342 -0.0035 -0.0028 0.0020 5.1025 9.6427 Low frequencies --- 184.3105 234.0033 247.5923 Diagonal vibrational polarizability: 9.9506365 5.0441139 30.7702854 Diagonal vibrational hyperpolarizability: 34.7991709 3.9776156 0.0016432 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 184.3092 234.0032 247.5923 Red. masses -- 6.1753 4.1351 7.9044 Frc consts -- 0.1236 0.1334 0.2855 IR Inten -- 0.3079 1.2087 2.5544 Raman Activ -- 2.1164 2.1051 2.3673 Depolar (P) -- 0.7500 0.7500 0.7066 Depolar (U) -- 0.8571 0.8571 0.8281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.12 -0.07 0.06 0.00 2 6 0.00 0.00 0.40 0.00 0.00 -0.20 -0.09 0.22 0.00 3 6 0.00 0.00 0.30 0.00 0.00 0.02 -0.03 0.24 0.00 4 6 0.00 0.00 0.20 0.00 0.00 0.27 0.03 0.24 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.10 0.11 0.00 6 6 0.00 0.00 -0.20 0.00 0.00 -0.27 0.05 0.03 0.00 7 1 0.00 0.00 0.51 0.00 0.00 -0.28 -0.18 0.24 0.00 8 17 0.00 0.00 -0.18 0.00 0.00 -0.02 0.15 -0.23 0.00 9 1 0.00 0.00 0.17 0.00 0.00 0.55 0.10 0.32 0.00 10 1 0.00 0.00 -0.22 0.00 0.00 0.04 0.19 0.09 0.00 11 1 0.00 0.00 -0.52 0.00 0.00 -0.38 0.07 -0.02 0.00 12 8 0.00 0.00 -0.15 0.00 0.00 0.24 -0.30 -0.20 0.00 13 1 0.00 0.00 0.03 0.00 0.00 0.45 -0.57 -0.10 0.00 4 5 6 A A A Frequencies -- 355.2171 407.3551 447.7135 Red. masses -- 1.1182 10.6228 4.1870 Frc consts -- 0.0831 1.0386 0.4945 IR Inten -- 123.2393 6.0017 9.5366 Raman Activ -- 3.0304 7.5514 0.2422 Depolar (P) -- 0.7500 0.3163 0.4151 Depolar (U) -- 0.8571 0.4805 0.5867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.11 -0.05 0.00 0.17 0.15 0.00 2 6 0.00 0.00 -0.01 -0.02 -0.16 0.00 0.19 0.07 0.00 3 6 0.00 0.00 0.00 0.11 -0.10 0.00 0.03 -0.14 0.00 4 6 0.00 0.00 -0.01 -0.20 -0.08 0.00 -0.03 -0.13 0.00 5 6 0.00 0.00 0.00 -0.30 0.03 0.00 -0.09 0.02 0.00 6 6 0.00 0.00 0.03 -0.30 0.00 0.00 0.12 0.19 0.00 7 1 0.00 0.00 -0.08 -0.06 -0.15 0.00 0.40 0.01 0.00 8 17 0.00 0.00 0.00 0.38 0.17 0.00 -0.06 0.03 0.00 9 1 0.00 0.00 -0.01 -0.38 -0.29 0.00 -0.09 -0.20 0.00 10 1 0.00 0.00 0.02 -0.30 0.02 0.00 -0.28 0.06 0.00 11 1 0.00 0.00 0.08 -0.32 0.08 0.00 0.06 0.39 0.00 12 8 0.00 0.00 -0.08 -0.15 -0.07 0.00 -0.13 -0.21 0.00 13 1 0.00 0.00 0.99 -0.22 -0.05 0.00 -0.55 -0.05 0.00 7 8 9 A A A Frequencies -- 451.4773 535.9154 582.1638 Red. masses -- 3.0958 7.5428 5.2114 Frc consts -- 0.3718 1.2764 1.0406 IR Inten -- 5.1812 1.8190 0.0461 Raman Activ -- 0.0269 4.6001 0.2535 Depolar (P) -- 0.7500 0.4558 0.7500 Depolar (U) -- 0.8571 0.6262 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 -0.24 0.17 0.00 0.00 0.00 0.40 2 6 0.00 0.00 0.16 -0.08 -0.19 0.00 0.00 0.00 0.05 3 6 0.00 0.00 -0.19 0.03 -0.19 0.00 0.00 0.00 -0.42 4 6 0.00 0.00 -0.12 0.28 -0.23 0.00 0.00 0.00 0.16 5 6 0.00 0.00 0.26 0.20 0.06 0.00 0.00 0.00 -0.05 6 6 0.00 0.00 -0.17 0.12 0.07 0.00 0.00 0.00 -0.05 7 1 0.00 0.00 0.55 0.16 -0.25 0.00 0.00 0.00 -0.10 8 17 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.03 9 1 0.00 0.00 -0.08 0.25 -0.26 0.00 0.00 0.00 0.51 10 1 0.00 0.00 0.67 0.01 0.10 0.00 0.00 0.00 -0.21 11 1 0.00 0.00 -0.15 0.22 -0.26 0.00 0.00 0.00 -0.55 12 8 0.00 0.00 0.03 -0.31 0.27 0.00 0.00 0.00 -0.10 13 1 0.00 0.00 0.16 -0.25 0.26 0.00 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 686.3233 698.4119 785.0723 Red. masses -- 2.6298 7.5823 1.3060 Frc consts -- 0.7298 2.1791 0.4743 IR Inten -- 5.9641 7.5423 33.0611 Raman Activ -- 0.0282 7.3671 2.9212 Depolar (P) -- 0.7500 0.2231 0.7500 Depolar (U) -- 0.8571 0.3649 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 -0.02 -0.10 0.00 0.00 0.00 -0.08 2 6 0.00 0.00 -0.10 0.05 -0.29 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.15 0.26 -0.01 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.15 0.14 0.13 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.18 0.05 0.50 0.00 0.00 0.00 0.07 6 6 0.00 0.00 -0.13 -0.25 0.09 0.00 0.00 0.00 0.07 7 1 0.00 0.00 -0.59 -0.06 -0.27 0.00 0.00 0.00 0.17 8 17 0.00 0.00 0.00 -0.10 -0.04 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.43 -0.13 -0.17 0.00 0.00 0.00 -0.64 10 1 0.00 0.00 0.04 0.17 0.48 0.00 0.00 0.00 -0.57 11 1 0.00 0.00 -0.56 -0.19 -0.08 0.00 0.00 0.00 -0.44 12 8 0.00 0.00 -0.01 0.05 -0.15 0.00 0.00 0.00 0.01 13 1 0.00 0.00 -0.04 -0.02 -0.12 0.00 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 834.4609 885.2962 901.5855 Red. masses -- 1.4935 1.3872 6.1421 Frc consts -- 0.6127 0.6406 2.9416 IR Inten -- 29.5342 0.6676 72.8589 Raman Activ -- 1.7751 2.0442 3.7809 Depolar (P) -- 0.7500 0.7500 0.1319 Depolar (U) -- 0.8571 0.8571 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.07 0.06 0.00 0.00 2 6 0.00 0.00 -0.18 0.00 0.00 -0.01 0.28 -0.03 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.02 0.37 0.07 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.11 -0.11 0.18 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.21 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.13 -0.10 -0.18 0.00 7 1 0.00 0.00 0.97 0.00 0.00 0.00 0.36 -0.04 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 0.00 9 1 0.00 0.00 0.09 0.00 0.00 -0.66 -0.16 0.12 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.12 0.44 -0.32 0.00 11 1 0.00 0.00 -0.02 0.00 0.00 0.71 -0.14 -0.10 0.00 12 8 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.21 0.16 0.00 13 1 0.00 0.00 0.02 0.00 0.00 -0.03 -0.22 0.18 0.00 16 17 18 A A A Frequencies -- 971.3519 1011.9549 1097.6249 Red. masses -- 1.2617 5.8280 1.8879 Frc consts -- 0.7014 3.5163 1.3401 IR Inten -- 0.4137 8.6231 12.4519 Raman Activ -- 0.6817 26.4186 7.8826 Depolar (P) -- 0.7500 0.1033 0.1791 Depolar (U) -- 0.8571 0.1872 0.3038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.01 0.13 0.36 0.00 -0.07 -0.03 0.00 3 6 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.12 0.08 0.00 4 6 0.00 0.00 -0.05 0.25 -0.22 0.00 0.15 -0.04 0.00 5 6 0.00 0.00 0.12 0.02 0.06 0.00 -0.06 -0.13 0.00 6 6 0.00 0.00 -0.07 -0.37 -0.16 0.00 -0.06 0.08 0.00 7 1 0.00 0.00 -0.01 0.31 0.33 0.00 -0.47 0.07 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.00 0.00 0.37 0.27 -0.21 0.00 0.37 0.18 0.00 10 1 0.00 0.00 -0.80 0.14 0.02 0.00 -0.30 -0.09 0.00 11 1 0.00 0.00 0.46 -0.35 -0.28 0.00 -0.23 0.61 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 13 1 0.00 0.00 0.00 -0.09 0.04 0.00 -0.06 0.02 0.00 19 20 21 A A A Frequencies -- 1120.8351 1192.6998 1211.6570 Red. masses -- 1.6521 1.1208 1.3364 Frc consts -- 1.2229 0.9393 1.1559 IR Inten -- 33.0479 14.3465 127.8364 Raman Activ -- 3.6196 2.3871 4.0671 Depolar (P) -- 0.3386 0.7469 0.4411 Depolar (U) -- 0.5059 0.8551 0.6121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.00 -0.03 0.00 -0.05 -0.10 0.00 2 6 -0.02 0.10 0.00 -0.03 0.02 0.00 0.06 0.02 0.00 3 6 0.15 0.06 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 4 6 -0.02 -0.09 0.00 -0.02 -0.04 0.00 0.01 -0.01 0.00 5 6 -0.02 0.03 0.00 0.07 0.00 0.00 0.01 0.01 0.00 6 6 0.08 -0.02 0.00 -0.01 0.03 0.00 0.02 0.04 0.00 7 1 -0.48 0.22 0.00 -0.12 0.04 0.00 0.40 -0.05 0.00 8 17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.37 -0.49 0.00 -0.33 -0.37 0.00 0.10 0.09 0.00 10 1 -0.34 0.11 0.00 0.63 -0.12 0.00 -0.26 0.07 0.00 11 1 0.18 -0.32 0.00 -0.15 0.53 0.00 -0.04 0.25 0.00 12 8 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.08 0.00 0.00 13 1 0.17 -0.06 0.00 0.10 -0.04 0.00 0.75 -0.30 0.00 22 23 24 A A A Frequencies -- 1298.1255 1352.8291 1366.7410 Red. masses -- 2.6354 1.4854 5.0648 Frc consts -- 2.6166 1.6017 5.5742 IR Inten -- 77.7709 3.5847 19.0727 Raman Activ -- 5.0111 0.4948 2.4397 Depolar (P) -- 0.1498 0.2118 0.5421 Depolar (U) -- 0.2606 0.3496 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.15 0.00 -0.07 0.08 0.00 -0.10 -0.18 0.00 2 6 0.07 -0.01 0.00 0.05 0.02 0.00 0.25 -0.10 0.00 3 6 -0.10 -0.12 0.00 0.06 -0.06 0.00 -0.11 0.28 0.00 4 6 -0.04 0.00 0.00 -0.06 -0.05 0.00 -0.16 -0.20 0.00 5 6 0.00 0.11 0.00 -0.01 -0.02 0.00 0.23 -0.05 0.00 6 6 0.03 -0.05 0.00 -0.03 0.11 0.00 -0.09 0.20 0.00 7 1 -0.78 0.18 0.00 -0.37 0.13 0.00 -0.17 -0.01 0.00 8 17 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.25 0.34 0.00 0.31 0.36 0.00 0.10 0.08 0.00 10 1 -0.02 0.13 0.00 0.49 -0.13 0.00 -0.24 0.05 0.00 11 1 -0.02 0.14 0.00 0.11 -0.36 0.00 0.03 -0.20 0.00 12 8 -0.12 0.10 0.00 0.00 -0.05 0.00 0.04 0.02 0.00 13 1 0.01 0.06 0.00 0.38 -0.18 0.00 -0.65 0.26 0.00 25 26 27 A A A Frequencies -- 1491.9049 1538.4921 1644.9547 Red. masses -- 2.7816 2.4868 5.8684 Frc consts -- 3.6477 3.4680 9.3557 IR Inten -- 57.6169 54.8348 99.8632 Raman Activ -- 1.0462 0.8968 14.5163 Depolar (P) -- 0.6705 0.5539 0.7182 Depolar (U) -- 0.8027 0.7129 0.8360 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.04 0.00 -0.07 0.15 0.00 0.29 0.21 0.00 2 6 0.00 -0.12 0.00 0.14 -0.03 0.00 -0.27 -0.04 0.00 3 6 -0.13 0.15 0.00 -0.08 -0.11 0.00 0.12 0.08 0.00 4 6 0.14 0.02 0.00 0.02 0.16 0.00 -0.24 -0.17 0.00 5 6 -0.09 -0.08 0.00 0.17 -0.08 0.00 0.31 0.01 0.00 6 6 -0.07 0.11 0.00 -0.08 -0.03 0.00 -0.16 -0.08 0.00 7 1 -0.07 -0.13 0.00 -0.50 0.12 0.00 0.26 -0.17 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.24 -0.43 0.00 -0.36 -0.23 0.00 0.15 0.28 0.00 10 1 0.18 -0.16 0.00 -0.55 0.07 0.00 -0.37 0.17 0.00 11 1 0.14 -0.61 0.00 -0.15 0.11 0.00 -0.20 -0.04 0.00 12 8 -0.07 0.00 0.00 0.00 -0.04 0.00 -0.05 -0.02 0.00 13 1 0.33 -0.13 0.00 0.25 -0.13 0.00 0.37 -0.16 0.00 28 29 30 A A A Frequencies -- 1662.6523 3197.0395 3199.1419 Red. masses -- 6.1729 1.0911 1.0883 Frc consts -- 10.0540 6.5706 6.5624 IR Inten -- 78.7645 8.6755 5.5946 Raman Activ -- 10.3835 32.8104 116.0738 Depolar (P) -- 0.6690 0.2062 0.5023 Depolar (U) -- 0.8017 0.3419 0.6687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.19 -0.16 0.00 -0.02 -0.08 0.00 0.01 0.02 0.00 3 6 -0.10 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.19 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 -0.16 0.16 0.00 -0.01 -0.02 0.00 -0.02 -0.07 0.00 6 6 0.13 -0.35 0.00 0.01 0.00 0.00 0.02 0.01 0.00 7 1 -0.34 -0.04 0.00 0.22 0.93 0.00 -0.06 -0.27 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.21 0.04 0.00 0.04 -0.03 0.00 0.15 -0.14 0.00 10 1 0.22 0.10 0.00 0.06 0.26 0.00 0.19 0.87 0.00 11 1 -0.12 0.46 0.00 -0.07 -0.02 0.00 -0.28 -0.09 0.00 12 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.26 -0.12 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3223.6267 3232.8746 3753.8558 Red. masses -- 1.0928 1.0944 1.0660 Frc consts -- 6.6909 6.7394 8.8505 IR Inten -- 5.4996 2.6040 44.8515 Raman Activ -- 109.8695 127.4442 104.5534 Depolar (P) -- 0.3297 0.1489 0.2852 Depolar (U) -- 0.4959 0.2592 0.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 0.00 -0.06 0.06 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 6 6 0.08 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.20 0.18 0.00 0.70 -0.63 0.00 0.00 0.00 0.00 10 1 -0.05 -0.23 0.00 -0.06 -0.27 0.00 0.00 0.00 0.00 11 1 -0.89 -0.27 0.00 -0.19 -0.06 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.94 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 128.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 525.176861525.143052050.31991 X 0.99996 -0.00890 0.00000 Y 0.00890 0.99996 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16492 0.05679 0.04224 Rotational constants (GHZ): 3.43644 1.18333 0.88022 Zero-point vibrational energy 250051.0 (Joules/Mol) 59.76362 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 265.18 336.68 356.23 511.08 586.09 (Kelvin) 644.16 649.57 771.06 837.60 987.46 1004.86 1129.54 1200.60 1273.74 1297.18 1397.56 1455.98 1579.24 1612.63 1716.03 1743.30 1867.71 1946.42 1966.43 2146.52 2213.54 2366.72 2392.18 4599.82 4602.85 4638.07 4651.38 5400.95 Zero-point correction= 0.095239 (Hartree/Particle) Thermal correction to Energy= 0.101907 Thermal correction to Enthalpy= 0.102851 Thermal correction to Gibbs Free Energy= 0.064001 Sum of electronic and zero-point Energies= -766.965709 Sum of electronic and thermal Energies= -766.959041 Sum of electronic and thermal Enthalpies= -766.958097 Sum of electronic and thermal Free Energies= -766.996948 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.948 25.686 81.768 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.454 Rotational 0.889 2.981 28.887 Vibrational 62.170 19.724 12.428 Vibration 1 0.631 1.861 2.284 Vibration 2 0.654 1.789 1.848 Vibration 3 0.661 1.767 1.748 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.454 0.936 Vibration 6 0.807 1.366 0.803 Vibration 7 0.810 1.358 0.791 Vibration 8 0.891 1.171 0.574 Vibration 9 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.364615D-29 -29.438166 -67.783882 Total V=0 0.233786D+15 14.368819 33.085429 Vib (Bot) 0.139632D-42 -42.855016 -98.677321 Vib (Bot) 1 0.108811D+01 0.036673 0.084443 Vib (Bot) 2 0.840206D+00 -0.075614 -0.174108 Vib (Bot) 3 0.789174D+00 -0.102827 -0.236768 Vib (Bot) 4 0.517632D+00 -0.285979 -0.658491 Vib (Bot) 5 0.435177D+00 -0.361334 -0.832002 Vib (Bot) 6 0.383739D+00 -0.415964 -0.957793 Vib (Bot) 7 0.379380D+00 -0.420925 -0.969216 Vib (Bot) 8 0.296775D+00 -0.527573 -1.214781 Vib (Bot) 9 0.261184D+00 -0.583054 -1.342531 Vib (V=0) 0.895301D+01 0.951969 2.191990 Vib (V=0) 1 0.169749D+01 0.229808 0.529152 Vib (V=0) 2 0.147772D+01 0.169594 0.390504 Vib (V=0) 3 0.143424D+01 0.156620 0.360632 Vib (V=0) 4 0.121968D+01 0.086247 0.198591 Vib (V=0) 5 0.116286D+01 0.065526 0.150880 Vib (V=0) 6 0.113028D+01 0.053187 0.122467 Vib (V=0) 7 0.112764D+01 0.052170 0.120125 Vib (V=0) 8 0.108144D+01 0.034003 0.078296 Vib (V=0) 9 0.106411D+01 0.026985 0.062136 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569226D+08 7.755285 17.857203 Rotational 0.458739D+06 5.661565 13.036236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269920 -0.000031248 0.000000111 2 6 0.000427099 -0.000089785 -0.000000028 3 6 -0.000345376 -0.000134622 -0.000000021 4 6 0.000077969 0.000202652 0.000000033 5 6 0.000200856 0.000106357 -0.000000031 6 6 -0.000132691 -0.000334763 -0.000000025 7 1 -0.000092064 0.000068388 -0.000000007 8 17 0.000091365 0.000048677 0.000000000 9 1 -0.000032399 -0.000034865 -0.000000002 10 1 -0.000051861 -0.000004129 0.000000008 11 1 0.000057885 0.000059001 0.000000003 12 8 0.000001054 0.000269160 -0.000000071 13 1 0.000068084 -0.000124825 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427099 RMS 0.000139461 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000270( 1) -0.000031( 14) 0.000000( 27) 2 C 0.000427( 2) -0.000090( 15) 0.000000( 28) 3 C -0.000345( 3) -0.000135( 16) 0.000000( 29) 4 C 0.000078( 4) 0.000203( 17) 0.000000( 30) 5 C 0.000201( 5) 0.000106( 18) 0.000000( 31) 6 C -0.000133( 6) -0.000335( 19) 0.000000( 32) 7 H -0.000092( 7) 0.000068( 20) 0.000000( 33) 8 Cl 0.000091( 8) 0.000049( 21) 0.000000( 34) 9 H -0.000032( 9) -0.000035( 22) 0.000000( 35) 10 H -0.000052( 10) -0.000004( 23) 0.000000( 36) 11 H 0.000058( 11) 0.000059( 24) 0.000000( 37) 12 O 0.000001( 12) 0.000269( 25) 0.000000( 38) 13 H 0.000068( 13) -0.000125( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000427099 RMS 0.000139461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00489 0.00892 0.01425 0.02053 0.02359 Eigenvalues --- 0.02874 0.03279 0.05046 0.05403 0.05935 Eigenvalues --- 0.07340 0.08150 0.08350 0.10291 0.12134 Eigenvalues --- 0.17329 0.18058 0.19444 0.19886 0.25700 Eigenvalues --- 0.25739 0.40469 0.43199 0.56305 0.68885 Eigenvalues --- 0.82407 0.83549 0.96640 1.01437 1.10907 Eigenvalues --- 1.12711 1.27835 1.30346 Angle between quadratic step and forces= 60.96 degrees. Linear search not attempted -- first point. TrRot= 0.000048 0.000130 0.000000 0.000019 0.000000 0.000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.42045 -0.00027 0.00000 -0.00014 -0.00002 -2.42048 Y1 -1.76369 -0.00003 0.00000 -0.00033 -0.00029 -1.76398 Z1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X2 0.22189 0.00043 0.00000 0.00054 0.00066 0.22255 Y2 -1.71645 -0.00009 0.00000 -0.00054 -0.00040 -1.71685 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 X3 1.45262 -0.00035 0.00000 -0.00063 -0.00061 1.45201 Y3 0.61329 -0.00013 0.00000 -0.00035 -0.00016 0.61313 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.12619 0.00008 0.00000 0.00023 0.00017 0.12636 Y4 2.88505 0.00020 0.00000 0.00039 0.00052 2.88557 Z4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X5 -2.51407 0.00020 0.00000 0.00052 0.00046 -2.51360 Y5 2.78896 0.00011 0.00000 -0.00004 0.00000 2.78896 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.79791 -0.00013 0.00000 0.00028 0.00031 -3.79760 Y6 0.49479 -0.00033 0.00000 -0.00053 -0.00054 0.49425 Z6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X7 1.30971 -0.00009 0.00000 -0.00008 0.00010 1.30981 Y7 -3.45816 0.00007 0.00000 -0.00053 -0.00035 -3.45850 Z7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X8 4.77881 0.00009 0.00000 0.00009 0.00011 4.77892 Y8 0.65723 0.00005 0.00000 0.00078 0.00109 0.65832 Z8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X9 1.12794 -0.00003 0.00000 0.00050 0.00037 1.12831 Y9 4.67190 -0.00003 0.00000 0.00005 0.00022 4.67212 Z9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X10 -3.58105 -0.00005 0.00000 -0.00058 -0.00070 -3.58175 Y10 4.54287 0.00000 0.00000 -0.00061 -0.00062 4.54226 Z10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X11 -5.84634 0.00006 0.00000 0.00040 0.00043 -5.84591 Y11 0.40793 0.00006 0.00000 0.00085 0.00076 0.40869 Z11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X12 -3.75839 0.00000 0.00000 -0.00046 -0.00026 -3.75865 Y12 -3.97059 0.00027 0.00000 0.00038 0.00037 -3.97022 Z12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X13 -2.59259 0.00007 0.00000 -0.00126 -0.00101 -2.59361 Y13 -5.38450 -0.00012 0.00000 -0.00062 -0.00059 -5.38509 Z13 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.001088 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-5.746141D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H5Cl1O1|PCUSER|17-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||m-Chlorophenol||0,1|C,-1.28084 86099,-0.9333041247,-0.0000058904|C,0.1174211552,-0.9083045658,-0.0000 025716|C,0.7686919694,0.3245386545,0.0000025433|C,0.0667746191,1.52670 31256,0.0000046465|C,-1.3303871031,1.4758528534,0.0000019586|C,-2.0097 665663,0.2618299488,-0.0000032744|H,0.6930694704,-1.829977506,-0.00000 37676|Cl,2.5288396006,0.3477934066,0.0000064675|H,0.5968795543,2.47226 54883,0.0000086028|H,-1.8950114126,2.4039855067,0.0000036337|H,-3.0937 518949,0.215866274,-0.0000056107|O,-1.9888537998,-2.1011459764,-0.0000 102419|H,-1.3719413156,-2.8493552145,-0.0000153415||Version=x86-Win32- G03RevB.04|State=1-A|HF=-767.0609482|RMSD=4.843e-009|RMSF=1.395e-004|D ipole=-0.3055819,-0.3070924,-0.0000043|DipoleDeriv=0.4682562,0.5887485 ,0.0000028,0.5645856,1.1759887,0.0000042,0.0000023,0.0000034,0.1804772 ,-0.3945394,-0.3675842,-0.0000015,-0.0234246,-0.1618317,-0.0000001,-0. 0000004,-0.0000006,-0.1774996,1.2264447,0.0889434,0.0000029,-0.1122693 ,0.2766277,0.0000005,0.0000022,0.000001,0.0265209,-0.452744,0.0917303, -0.0000005,0.1224688,-0.1124167,0.0000003,-0.0000003,0.0000004,-0.1377 499,0.2570017,-0.0419948,0.0000006,0.1145377,0.181589,0.0000011,0.0000 011,0.0000006,-0.085365,0.0223435,0.0825254,0.0000006,-0.2104651,-0.33 1751,-0.000001,-0.0000005,-0.0000006,-0.1602704,0.0507514,0.0417967,0. ,0.0410704,-0.0559543,-0.0000005,-0.0000001,-0.0000005,0.1361128,-0.83 30701,-0.0296489,-0.0000017,0.0010741,-0.1190383,0.,-0.0000015,-0.0000 002,-0.0979478,0.0381954,-0.0570034,-0.0000004,-0.0500158,-0.0103913,- 0.0000005,-0.0000003,-0.0000006,0.1332884,0.0045388,0.0728398,0.,0.073 2821,-0.0522038,-0.0000004,0.,-0.0000003,0.1127589,-0.0594902,-0.01142 25,-0.0000004,-0.0153286,0.072097,-0.0000002,-0.0000005,-0.0000003,0.1 305241,-0.5093704,-0.592712,-0.0000032,-0.5960298,-1.2025521,-0.000003 4,-0.0000021,-0.0000018,-0.4072158,0.1816825,0.1337817,0.0000009,0.090 5145,0.3398367,0.,0.0000003,-0.0000007,0.3463662|Polar=100.6278181,3.4 535137,84.3650228,-0.0000351,0.0002625,27.5917419|PolarDeriv=1.7260906 ,-2.0121214,-3.9364264,0.0000152,0.0000316,-0.2968216,-4.129744,-2.120 9724,-5.45602,0.0000035,0.0000143,-0.5324727,-0.0000101,-0.0000085,-0. 0000253,-1.4574027,-2.920892,-0.0000109,-2.0594352,2.4543236,4.026512, -0.0000144,0.0000402,0.3101369,-4.9531127,0.8556508,2.1731547,0.000026 3,-0.0000649,-0.2809489,-0.0000229,0.000008,0.0000261,1.0030356,-2.034 1704,-0.000052,6.472487,-0.24654,1.581931,-0.0002544,0.0000018,0.28559 98,0.4537066,-3.7368686,-3.9043486,-0.0000148,-0.0000521,0.0090976,0.0 000068,-0.0000171,-0.0000048,1.5184925,-0.1727313,-0.0001812,-2.792450 6,-0.0321844,0.9534546,-0.0000099,-0.0000343,0.0519048,4.9071819,1.148 6211,2.8312393,0.0000002,-0.0000445,0.1558016,0.0000066,-0.0000062,-0. 000014,0.9604157,3.4619194,0.0000207,2.2899027,-0.8781051,-1.536499,0. 0000539,-0.0000237,-0.0444351,1.7651819,-0.172159,-0.9472441,0.0000036 ,0.0000305,0.0370551,0.0000163,-0.0000045,-0.0000155,-1.3772851,2.5342 653,0.0000743,-3.203359,0.0502694,-2.6436584,0.0000693,-0.0000176,-0.4 260349,0.2275931,1.2100436,1.9600566,-0.0000188,-0.0000006,0.0473606,0 .0000163,0.0000198,0.0000053,-3.5680468,0.3391795,0.000017,1.9401629,- 2.1454636,2.6803861,0.0000242,-0.0000145,0.1728812,-1.7898824,2.490733 ,-6.873143,-0.0000097,0.0000372,-0.2766143,-0.0000025,0.0000035,-0.000 0038,0.7099717,-1.3324096,0.0000272,12.6891108,0.3914939,0.2287469,0.0 001561,0.0000044,0.2409498,0.2106033,5.6273388,0.4854241,0.0000004,0.0 00067,0.0013707,0.0000035,0.0000012,0.0000012,5.979685,0.2131239,0.000 1259,1.7153942,2.438969,2.8518243,0.00002,0.0000243,0.2172026,1.590396 2,2.6690009,8.0065781,0.000015,0.0000531,0.3319868,0.0000052,0.0000072 ,0.0000214,0.5542106,1.2769086,0.0000182,-3.1869482,3.354922,-3.230376 8,-0.0000022,-0.0000033,-0.2069045,2.7077604,-4.2388708,7.8820947,-0.0 000049,0.0000003,0.3454561,0.0000054,-0.0000034,0.0000084,-1.0685683,1 .5017119,-0.0000068,-11.5659095,-0.1296823,-0.5247898,-0.0000443,-0.00 00013,-0.3537146,-0.3176309,-1.5740148,0.1347021,0.0000003,-0.0000111, -0.057742,-0.0000202,-0.0000003,-0.0000023,-1.6640348,-0.0507675,-0.00 0026,-4.9366899,-2.2141257,-5.2930144,-0.0000066,-0.0000327,0.0796833, -0.216436,-2.1560058,3.1073592,0.,0.000015,0.1839649,-0.0000024,-0.000 002,0.0000428,-1.8288987,-1.1792554,0.0000121,0.9116441,-1.0317554,4.8 419101,-0.0000068,0.0000252,-0.0304476,-0.4556173,-0.0024967,-9.399853 1,-0.000001,-0.0000442,0.0356846,-0.0000021,0.0000021,-0.0000395,0.238 4252,-1.6368823,-0.0000184|HyperPolar=-168.9760203,32.5376162,74.24647 17,88.5982062,-0.0003762,0.0003083,0.0003845,1.6022298,0.1893074,0.000 0742|PG=C01 [X(C6H5Cl1O1)]|NImag=0||0.70308211,-0.01105026,0.71315073, 0.00000094,0.00000186,0.15330211,-0.32064549,-0.02605529,-0.00000065,0 .68938188,0.05160062,-0.13161271,-0.00000009,-0.02823392,0.73776149,-0 .00000045,-0.00000029,-0.05969017,0.00000125,0.00000173,0.10919538,-0. 02743133,-0.03090273,-0.00000014,-0.14784329,-0.11718001,-0.00000057,0 .50265780,-0.09043012,0.03891689,-0.00000009,-0.05497632,-0.29958758,- 0.00000085,-0.00431251,0.67036025,-0.00000034,0.00000005,-0.00161219,- 0.00000038,-0.00000100,-0.05330814,0.00000081,0.00000166,0.11817948,-0 .05367625,0.03464875,-0.00000002,0.05598207,0.02495362,0.00000020,-0.1 5387860,0.05688743,-0.00000004,0.68505797,0.03435285,-0.01624262,0.000 00003,-0.02160489,-0.05310160,-0.00000022,0.12232695,-0.29144547,-0.00 000044,0.04517895,0.73751700,0.,0.00000002,-0.00217716,0.00000004,-0.0 0000014,0.00731528,0.00000017,-0.00000057,-0.05806988,0.00000124,0.000 00196,0.11592606,0.07098907,-0.02660611,0.00000006,-0.04586128,-0.0294 8434,-0.00000019,-0.03484575,0.08229194,0.00000017,-0.33517458,-0.0431 2193,-0.00000064,0.69007334,0.02561629,-0.06074492,-0.00000013,-0.0237 9241,-0.01892455,-0.00000012,0.02156406,0.03538772,0.00000013,0.025069 33,-0.12751641,-0.00000016,-0.02348705,0.73114302,0.00000022,-0.000000 25,0.00112374,-0.00000016,-0.00000011,-0.00247070,-0.00000002,0.000000 26,0.00490604,-0.00000042,-0.00000030,-0.05643316,0.00000100,0.0000018 1,0.13094314,-0.19517369,0.13025063,0.00000022,-0.02451627,0.02313518, 0.,-0.00054485,0.00114997,0.,-0.02390468,-0.02914098,-0.00000015,-0.18 435211,-0.12927247,-0.00000066,0.75472251,0.05823953,-0.24806212,-0.00 000053,0.06371234,0.03451040,0.00000023,0.00496582,-0.06880228,-0.0000 0019,-0.07567114,0.02964635,-0.00000008,-0.06567995,-0.30258370,-0.000 00091,0.02571587,0.69110628,-0.00000002,-0.00000037,-0.06552332,0.0000 0012,0.00000015,0.00705249,0.00000002,-0.00000022,-0.00263873,-0.00000 031,0.00000002,0.00600157,-0.00000046,-0.00000104,-0.05388034,0.000001 33,0.00000191,0.11864515,-0.01096886,0.02832788,0.00000005,-0.13807975 ,0.12807903,0.00000009,0.01030599,-0.01392136,-0.00000002,-0.00113555, -0.00307714,-0.00000003,-0.00090440,-0.00114356,0.,-0.00562588,-0.0017 4087,-0.00000003,0.14348316,-0.00345240,0.00076199,-0.00000001,0.12497 605,-0.25882515,-0.00000035,0.01805599,-0.02009058,-0.00000002,-0.0045 3054,-0.00273321,-0.00000003,-0.00073160,0.00026416,0.,-0.00079199,0.0 0146674,-0.00000001,-0.13584651,0.27513001,-0.00000005,0.00000005,0.00 317601,0.00000009,-0.00000033,-0.02893125,0.00000008,-0.00000009,0.000 86817,-0.00000003,-0.00000003,0.00506225,0.,0.,-0.00058130,-0.00000002 ,-0.00000001,0.00492472,-0.00000008,0.00000039,0.02087835,0.00450588,- 0.00300258,0.,-0.03755578,-0.00143643,-0.00000010,-0.15286407,-0.00209 915,-0.00000029,-0.03866465,-0.00115094,-0.00000010,0.00272631,0.00558 282,0.,-0.00198258,-0.00022342,0.,0.00108047,0.00027766,0.,0.22553835, 0.00217563,-0.00431109,-0.00000002,-0.02765905,0.00249567,-0.00000007, -0.00203891,-0.04059795,-0.00000006,0.02631660,0.00429770,0.00000006,- 0.00132684,-0.00404988,-0.00000003,-0.00021618,0.00183198,0.,-0.000865 59,0.00119022,0.,0.00338794,0.03706686,0.00000001,-0.00000004,0.005143 02,-0.00000018,0.,0.00353242,-0.00000028,-0.00000005,-0.02231816,0.,0. ,0.00381192,-0.00000001,-0.00000001,0.00478244,0.,0.00000001,-0.000730 16,0.,0.00000001,-0.00263904,0.00000047,0.00000008,0.01167439,-0.00110 175,0.00094400,0.,-0.00169449,0.00275576,0.,0.00959096,0.01643587,0.00 000007,-0.12577004,-0.12470605,-0.00000057,-0.01007858,-0.02870975,-0. 00000011,-0.00505280,0.00168218,-0.00000002,0.00068449,0.00089443,0.,0 .00140199,0.00062342,0.00000001,0.13114714,0.00086674,0.00014115,0.,0. 00404227,-0.00233795,-0.00000001,-0.01586155,-0.01999784,-0.00000010,- 0.12164643,-0.27930346,-0.00000100,0.00179457,0.00432548,0.00000001,0. 00061998,0.00136828,-0.00000001,-0.00073948,-0.00096317,0.,-0.00037560 ,0.00121158,0.00000001,0.13145991,0.29446778,0.,0.,-0.00084659,0.,-0.0 0000001,0.00523725,-0.00000003,-0.00000003,0.00076802,-0.00000057,-0.0 0000102,-0.03024922,-0.00000001,-0.00000004,0.00100271,-0.00000002,-0. 00000002,0.00650835,0.,0.,0.00090540,0.00000001,0.00000001,-0.00270599 ,0.00000061,0.00000109,0.02320465,-0.00123390,-0.00296523,-0.00000002, -0.00055995,-0.00084247,0.,-0.00425311,-0.00145590,-0.00000002,-0.0120 6000,0.02865069,0.00000006,-0.13593979,0.12496487,0.00000018,0.0120771 1,-0.01449422,-0.00000003,0.00009213,0.00008843,0.,-0.00160183,0.00098 831,0.,0.00113854,-0.00030099,0.,0.14087941,-0.00393016,-0.00206958,-0 .00000004,-0.00072674,0.00007629,0.,-0.00068611,0.00143543,-0.00000002 ,-0.00228892,0.00461648,0.,0.12466154,-0.26503726,-0.00000045,0.016326 70,-0.01914949,-0.00000003,0.00008644,-0.00002468,0.,-0.00023039,0.000 11609,0.,0.00029224,0.00073099,0.00000001,-0.13417511,0.27992568,-0.00 000004,-0.00000003,0.00749918,0.,0.,-0.00052598,-0.00000002,-0.0000000 2,0.00651975,-0.00000003,0.00000006,0.00289165,0.00000018,-0.00000043, -0.03633023,0.00000007,-0.00000011,0.00287184,0.,0.,-0.00058070,0.,0., 0.00011714,0.00000001,0.00000001,-0.00384862,-0.00000018,0.00000051,0. 02568108,-0.01408417,-0.00407495,-0.00000005,0.00001709,0.00290562,0., 0.00091508,0.00038994,0.,0.00113304,-0.00255873,-0.00000002,-0.0096836 4,0.00138454,-0.00000002,-0.34468187,-0.00824663,-0.00000066,-0.000545 75,-0.00009836,0.,-0.00013357,-0.00002307,0.,-0.00049591,0.00017639,0. ,0.00084190,-0.00014599,0.,0.36531015,0.02865454,0.00555103,0.00000006 ,0.00180662,-0.00482333,-0.00000003,0.00001834,-0.00171154,0.,-0.00171 111,-0.00458486,-0.00000004,-0.02896988,0.00437581,-0.00000005,-0.0101 3547,-0.06003157,-0.00000012,0.00150465,0.00018438,0.,-0.00006783,0.00 027998,0.,-0.00138141,0.00012472,0.,0.00046718,0.00111959,0.00000002,0 .01088388,0.05697102,0.00000007,0.,0.00386839,0.,-0.00000003,0.0048718 3,0.,0.,-0.00033764,-0.00000002,-0.00000004,0.00706443,-0.00000011,0.0 0000002,0.00102908,-0.00000067,-0.00000012,-0.03237459,0.,0.,0.0002184 5,0.,0.,-0.00062838,0.,0.,0.00051626,0.00000001,0.00000002,-0.00419106 ,0.00000072,0.00000013,0.02381992,-0.16693318,-0.06547609,-0.00000023, -0.03065262,-0.05154729,-0.00000020,-0.00085048,0.01044910,0.00000002, 0.00243466,-0.00538936,0.,-0.00799277,0.00227308,-0.00000003,0.0207286 9,0.01586206,0.00000007,0.00285150,-0.00002952,0.,-0.00272627,-0.00150 802,-0.00000001,0.00028881,-0.00016539,0.,0.00068712,0.00097358,0.,0.0 0118827,-0.00077126,0.,0.42198479,-0.12102414,-0.25682778,-0.00000085, -0.01403628,-0.01094489,-0.00000006,0.00443286,-0.00256186,-0.00000003 ,-0.00698698,-0.00215906,-0.00000002,0.00852853,0.00418594,0.,-0.02124 174,-0.05794871,-0.00000024,0.00110407,0.00349140,0.00000004,-0.001377 75,0.00022966,0.,-0.00021264,0.00015876,0.,-0.00058112,-0.00138333,0., -0.00050251,0.00220734,0.00000002,-0.09876721,0.61873477,-0.00000047,- 0.00000097,-0.04127422,-0.00000013,-0.00000018,0.00871374,-0.00000002, 0.00000002,0.00764562,0.00000002,-0.00000001,-0.00123003,0.,-0.0000000 3,0.00400583,-0.00000007,-0.00000016,0.00658089,0.00000002,0.00000002, -0.00388754,-0.00000001,0.,0.00000149,0.,0.,-0.00032434,0.,0.,0.000161 07,0.,0.00000002,-0.00319421,-0.00000109,0.00000322,0.02675026,0.01267 156,-0.02403804,-0.00000015,0.00202788,-0.00470537,0.,-0.00095836,-0.0 0040888,0.,-0.00034338,0.00024057,0.,0.00104418,-0.00004975,0.,-0.0016 9358,-0.00412158,-0.00000002,-0.00123755,0.00118835,0.,0.00027574,0.00 014577,0.,-0.00005837,0.00012956,0.,-0.00006763,-0.00015707,0.,0.00021 937,-0.00029825,0.,-0.24100852,0.25066491,0.00000176,0.22912866,0.0283 8088,-0.03865097,-0.00000020,0.00254761,0.00531392,0.00000003,-0.00038 220,-0.00130520,0.00000001,-0.00021956,0.00100916,0.,0.00213113,-0.000 82542,0.,-0.00639952,-0.00335216,-0.00000004,-0.00176756,0.00014790,-0 .00000002,0.00071568,0.00023919,0.,-0.00007798,0.00007369,0.,-0.000344 45,-0.00035620,0.,-0.00009012,0.00033743,0.,0.19409631,-0.29718225,-0. 00000190,-0.21859021,0.33455092,0.00000013,-0.00000004,-0.00298881,0.0 0000002,0.00000002,-0.00099216,0.,-0.00000002,-0.00060233,-0.00000002, 0.,0.00008629,0.00000001,0.00000001,0.00190275,-0.00000002,-0.00000003 ,0.00256215,-0.00000002,0.,0.00058647,0.,0.,-0.00004110,0.,0.,-0.00016 789,0.,0.,-0.00026513,0.,0.,-0.00066247,0.00000146,-0.00000208,-0.0039 4857,-0.00000158,0.00000212,0.00453080||0.00026992,0.00003125,-0.00000 011,-0.00042710,0.00008979,0.00000003,0.00034538,0.00013462,0.00000002 ,-0.00007797,-0.00020265,-0.00000003,-0.00020086,-0.00010636,0.0000000 3,0.00013269,0.00033476,0.00000002,0.00009206,-0.00006839,0.,-0.000091 37,-0.00004868,0.,0.00003240,0.00003486,0.,0.00005186,0.00000413,0.,-0 .00005788,-0.00005900,0.,-0.00000105,-0.00026916,0.00000007,-0.0000680 8,0.00012482,-0.00000003|||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 52 minutes 5.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 06:54:47 2010.