Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1112. 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; ------- Styrene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.17249 -0.53317 0. C 1.23293 -0.53577 0.00001 C 1.95891 0.65468 0. C 1.2914 1.87955 -0.00002 C -0.10684 1.9006 -0.00003 C -0.8292 0.71122 -0.00002 H 1.75927 -1.48784 0.00003 H 3.04535 0.62447 0.00001 H 1.85258 2.81006 -0.00003 H -0.63588 2.85014 -0.00005 H -1.91478 0.74877 -0.00003 C -0.8857 -1.82119 0.00002 H -0.23468 -2.69574 0.00002 C -2.20918 -2.02396 0.00002 H -2.93185 -1.21228 0.00002 H -2.61903 -3.02932 0.00003 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 -0.172488 -0.533167 0.000003 2 6 0 1.232935 -0.535774 0.000013 3 6 0 1.958910 0.654681 0.000003 4 6 0 1.291400 1.879552 -0.000018 5 6 0 -0.106840 1.900595 -0.000028 6 6 0 -0.829200 0.711220 -0.000018 7 1 0 1.759270 -1.487840 0.000030 8 1 0 3.045351 0.624469 0.000012 9 1 0 1.852585 2.810057 -0.000026 10 1 0 -0.635885 2.850142 -0.000045 11 1 0 -1.914784 0.748770 -0.000028 12 6 0 -0.885702 -1.821189 0.000016 13 1 0 -0.234680 -2.695744 0.000019 14 6 0 -2.209176 -2.023959 0.000025 15 1 0 -2.931853 -1.212284 0.000025 16 1 0 -2.619034 -3.029324 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405425 0.000000 3 C 2.440050 1.394354 0.000000 4 C 2.822088 2.416033 1.394948 0.000000 5 C 2.434647 2.780448 2.412390 1.398398 0.000000 6 C 1.407043 2.409853 2.788684 2.421145 1.391552 7 H 2.154783 1.087869 2.151802 3.399740 3.868315 8 H 3.419738 2.151979 1.086860 2.156752 3.400707 9 H 3.908717 3.402727 2.157997 1.086631 2.160200 10 H 3.414896 3.867416 3.398972 2.157886 1.086981 11 H 2.163090 3.399733 3.874837 3.399747 2.143679 12 C 1.472303 2.478087 3.771174 4.293630 3.802408 13 H 2.163471 2.611391 4.004645 4.823096 4.598116 14 C 2.523996 3.750043 4.954599 5.243227 4.452184 15 H 2.841706 4.219375 5.234990 5.234053 4.203655 16 H 3.495194 4.588622 5.876177 6.276030 5.533102 6 7 8 9 10 6 C 0.000000 7 H 3.396475 0.000000 8 H 3.875522 2.473025 0.000000 9 H 3.405450 4.298910 2.489877 0.000000 10 H 2.147640 4.955285 4.301757 2.488792 0.000000 11 H 1.086233 4.301290 4.961692 4.294411 2.459948 12 C 2.533039 2.665895 4.629732 5.380210 4.678006 13 H 3.458447 2.331280 4.667163 5.888167 5.560378 14 C 3.063582 4.004495 5.884235 6.313922 5.121729 15 H 2.849740 4.699209 6.253049 6.250605 4.666345 16 H 4.146706 4.641736 6.740582 7.354844 6.204917 11 12 13 14 15 11 H 0.000000 12 C 2.768339 0.000000 13 H 3.832418 1.090264 0.000000 14 C 2.788314 1.338917 2.085648 0.000000 15 H 2.209109 2.134830 3.078212 1.086774 0.000000 16 H 3.843171 2.112824 2.407575 1.085698 1.843770 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.515218 -0.220386 0.000003 2 6 0 0.406454 -1.281396 0.000013 3 6 0 1.780831 -1.046220 0.000003 4 6 0 2.265359 0.261876 -0.000018 5 6 0 1.362304 1.329588 -0.000028 6 6 0 -0.008884 1.092395 -0.000018 7 1 0 0.034765 -2.303799 0.000030 8 1 0 2.472062 -1.884948 0.000012 9 1 0 3.335508 0.450421 -0.000026 10 1 0 1.730312 2.352377 -0.000045 11 1 0 -0.694021 1.935301 -0.000028 12 6 0 -1.954747 -0.529303 0.000016 13 1 0 -2.186070 -1.594744 0.000019 14 6 0 -2.977359 0.334968 0.000025 15 1 0 -2.840521 1.413093 0.000025 16 1 0 -4.004479 -0.016833 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1810893 1.5349333 1.1841274 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.973620150706 -0.416469781614 0.000005700909 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 -0.973620150706 -0.416469781614 0.000005700909 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 -0.973620150706 -0.416469781614 0.000005700909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.973620150706 -0.416469781614 0.000005700909 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.768086449206 -2.421488425240 0.000025445523 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 0.768086449206 -2.421488425240 0.000025445523 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 0.768086449206 -2.421488425240 0.000025445523 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.768086449206 -2.421488425240 0.000025445523 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.365283679605 -1.977068654811 0.000006447729 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 3.365283679605 -1.977068654811 0.000006447729 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 3.365283679605 -1.977068654811 0.000006447729 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.365283679605 -1.977068654811 0.000006447729 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.280907925911 0.494873121873 -0.000033225560 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 4.280907925911 0.494873121873 -0.000033225560 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 4.280907925911 0.494873121873 -0.000033225560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.280907925911 0.494873121873 -0.000033225560 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.574381863098 2.512557127052 -0.000053185981 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 2.574381863098 2.512557127052 -0.000053185981 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 2.574381863098 2.512557127052 -0.000053185981 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.574381863098 2.512557127052 -0.000053185981 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.016788528839 2.064328155354 -0.000034166454 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 -0.016788528839 2.064328155354 -0.000034166454 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 -0.016788528839 2.064328155354 -0.000034166454 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.016788528839 2.064328155354 -0.000034166454 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.065697139554 -4.353548783041 0.000056233698 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 0.065697139554 -4.353548783041 0.000056233698 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.671520622650 -3.562035613324 0.000022141337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.671520622650 -3.562035613324 0.000022141337 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 6.303195887060 0.851172546444 -0.000048492279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 6.303195887060 0.851172546444 -0.000048492279 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.269816530650 4.445347926829 -0.000085147864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.269816530650 4.445347926829 -0.000085147864 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.311509716035 3.657188620913 -0.000052869641 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.311509716035 3.657188620913 -0.000052869641 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -3.693937218431 -1.000237223350 0.000029438137 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 C12 Shell 36 SP 3 bf 102 - 105 -3.693937218431 -1.000237223350 0.000029438137 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 C12 Shell 37 SP 1 bf 106 - 109 -3.693937218431 -1.000237223350 0.000029438137 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -3.693937218431 -1.000237223350 0.000029438137 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -4.131072863727 -3.013629050731 0.000035910449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -4.131072863727 -3.013629050731 0.000035910449 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -5.626392528717 0.632998089334 0.000047047928 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 C14 Shell 42 SP 3 bf 119 - 122 -5.626392528717 0.632998089334 0.000047047928 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 C14 Shell 43 SP 1 bf 123 - 126 -5.626392528717 0.632998089334 0.000047047928 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -5.626392528717 0.632998089334 0.000047047928 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -5.367806994842 2.670359616001 0.000046672817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -5.367806994842 2.670359616001 0.000046672817 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -7.567369552069 -0.031809714681 0.000064538099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -7.567369552069 -0.031809714681 0.000064538099 0.1612777588D+00 0.1000000000D+01 There are 136 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.4510174589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) = -309.648258844 A.U. after 14 cycles Convg = 0.2996D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.10915088D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 30 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 273 with in-core refinement. Isotropic polarizability for W= 0.000000 81.11 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) 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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19713 -10.19242 -10.18982 -10.18944 -10.18901 Alpha occ. eigenvalues -- -10.18856 -10.18839 -10.18218 -0.85469 -0.78530 Alpha occ. eigenvalues -- -0.74328 -0.72156 -0.62120 -0.60136 -0.55657 Alpha occ. eigenvalues -- -0.51085 -0.47074 -0.45272 -0.43606 -0.41781 Alpha occ. eigenvalues -- -0.40815 -0.37032 -0.36908 -0.34203 -0.33621 Alpha occ. eigenvalues -- -0.29676 -0.24929 -0.22167 Alpha virt. eigenvalues -- -0.03053 0.00214 0.06301 0.09331 0.11331 Alpha virt. eigenvalues -- 0.12379 0.15876 0.16417 0.17668 0.18200 Alpha virt. eigenvalues -- 0.20845 0.22624 0.27293 0.29683 0.30539 Alpha virt. eigenvalues -- 0.33631 0.35782 0.41982 0.44615 0.51672 Alpha virt. eigenvalues -- 0.52898 0.55213 0.55261 0.56281 0.57378 Alpha virt. eigenvalues -- 0.58646 0.59219 0.59857 0.61594 0.61693 Alpha virt. eigenvalues -- 0.61959 0.63513 0.65296 0.68390 0.69004 Alpha virt. eigenvalues -- 0.72287 0.77591 0.82295 0.83239 0.83980 Alpha virt. eigenvalues -- 0.85198 0.87925 0.88603 0.91156 0.93981 Alpha virt. eigenvalues -- 0.94386 0.96469 0.98667 1.02024 1.04678 Alpha virt. eigenvalues -- 1.06994 1.12955 1.16776 1.17524 1.21955 Alpha virt. eigenvalues -- 1.25534 1.31258 1.31558 1.43246 1.44296 Alpha virt. eigenvalues -- 1.46125 1.46332 1.49390 1.50780 1.50875 Alpha virt. eigenvalues -- 1.52122 1.67979 1.75067 1.79093 1.81502 Alpha virt. eigenvalues -- 1.89695 1.90566 1.94713 1.97441 1.98864 Alpha virt. eigenvalues -- 2.00216 2.05035 2.11801 2.14023 2.15388 Alpha virt. eigenvalues -- 2.17096 2.19463 2.23509 2.26944 2.31231 Alpha virt. eigenvalues -- 2.33197 2.37789 2.50771 2.54291 2.59011 Alpha virt. eigenvalues -- 2.61301 2.64624 2.66076 2.74739 2.75523 Alpha virt. eigenvalues -- 2.77397 2.86781 2.95289 3.15789 3.41850 Alpha virt. eigenvalues -- 4.07623 4.09843 4.11780 4.15110 4.24608 Alpha virt. eigenvalues -- 4.33075 4.43540 4.71587 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19713 -10.19242 -10.18982 -10.18944 -10.18901 1 1 C 1S 0.99141 -0.03279 -0.00755 -0.00415 0.01786 2 2S 0.04962 -0.00201 -0.00050 -0.00034 0.00096 3 2PX 0.00001 0.00034 -0.00011 -0.00008 0.00011 4 2PY -0.00001 0.00002 -0.00005 0.00009 -0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01927 0.00672 -0.00040 0.00165 0.00077 7 3PX -0.00198 -0.00205 0.00018 0.00154 0.00125 8 3PY -0.00061 0.00153 -0.00002 0.00053 0.00042 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00913 -0.00023 0.00004 -0.00001 -0.00005 11 4YY -0.00905 0.00001 0.00004 0.00001 0.00005 12 4ZZ -0.00939 0.00011 0.00003 -0.00001 -0.00015 13 4XY 0.00002 -0.00012 0.00000 0.00001 -0.00004 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 0.03006 -0.00259 0.06037 0.27091 -0.42129 17 2S 0.00097 -0.00020 0.00276 0.01326 -0.02069 18 2PX 0.00020 0.00002 -0.00011 -0.00024 0.00011 19 2PY -0.00029 0.00005 -0.00006 0.00000 -0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00676 -0.00029 0.00092 -0.00156 0.00028 22 3PX -0.00060 -0.00077 0.00080 0.00073 -0.00145 23 3PY 0.00313 -0.00042 0.00047 -0.00050 -0.00168 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00063 0.00009 -0.00061 -0.00277 0.00411 26 4YY -0.00063 0.00010 -0.00060 -0.00269 0.00407 27 4ZZ -0.00047 0.00000 -0.00068 -0.00270 0.00419 28 4XY 0.00014 -0.00004 0.00001 0.00001 0.00005 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 0.00104 -0.00025 0.25578 0.70591 -0.45269 32 2S 0.00013 -0.00011 0.01249 0.03496 -0.02291 33 2PX 0.00002 0.00001 -0.00006 -0.00003 -0.00013 34 2PY 0.00001 0.00000 -0.00018 0.00002 -0.00031 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00297 0.00130 -0.00244 -0.00627 0.01242 37 3PX 0.00108 -0.00070 0.00081 0.00005 -0.00128 38 3PY -0.00159 0.00048 0.00030 0.00018 0.00410 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00007 0.00000 -0.00253 -0.00679 0.00417 41 4YY 0.00001 0.00000 -0.00252 -0.00682 0.00400 42 4ZZ 0.00003 -0.00003 -0.00256 -0.00691 0.00427 43 4XY -0.00001 -0.00001 -0.00005 -0.00001 -0.00009 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 -0.00039 0.00007 0.52737 0.39366 0.71460 47 2S -0.00022 0.00005 0.02579 0.01961 0.03624 48 2PX 0.00002 0.00002 0.00014 -0.00010 -0.00034 49 2PY 0.00000 -0.00001 -0.00012 0.00031 -0.00011 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00322 -0.00126 -0.00210 -0.00639 -0.01808 52 3PX -0.00182 0.00074 -0.00129 0.00172 0.00520 53 3PY -0.00027 -0.00004 0.00060 -0.00159 0.00122 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 0.00000 -0.00518 -0.00370 -0.00653 56 4YY 0.00001 0.00000 -0.00528 -0.00373 -0.00629 57 4ZZ -0.00007 0.00000 -0.00527 -0.00381 -0.00671 58 4XY -0.00001 0.00001 0.00007 -0.00008 -0.00005 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00107 -0.00036 0.78205 -0.48759 -0.27374 62 2S 0.00013 -0.00015 0.03878 -0.02461 -0.01405 63 2PX 0.00003 -0.00002 -0.00011 -0.00010 -0.00014 64 2PY 0.00000 0.00002 0.00002 0.00025 0.00023 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00289 0.00148 -0.00992 0.01002 0.01103 67 3PX 0.00034 -0.00026 0.00105 -0.00003 -0.00025 68 3PY 0.00193 -0.00114 0.00115 -0.00272 -0.00412 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00006 0.00002 -0.00746 0.00443 0.00230 71 4YY 0.00003 0.00000 -0.00748 0.00452 0.00233 72 4ZZ 0.00002 -0.00004 -0.00764 0.00462 0.00252 73 4XY 0.00003 0.00001 0.00002 0.00006 0.00013 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 0.02881 -0.00233 0.16189 -0.14465 -0.13261 77 2S 0.00090 -0.00006 0.00760 -0.00699 -0.00632 78 2PX 0.00009 0.00008 -0.00029 0.00014 0.00006 79 2PY 0.00035 0.00000 -0.00003 0.00007 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00696 -0.00271 0.00231 -0.00255 -0.00290 82 3PX 0.00028 -0.00010 0.00185 -0.00142 -0.00196 83 3PY -0.00340 0.00126 -0.00037 0.00106 0.00143 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00054 0.00002 -0.00177 0.00159 0.00139 86 4YY -0.00071 0.00013 -0.00169 0.00149 0.00129 87 4ZZ -0.00046 0.00003 -0.00172 0.00147 0.00139 88 4XY -0.00010 -0.00003 -0.00005 0.00003 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 -0.00002 -0.00006 -0.00001 -0.00016 0.00011 92 2S 0.00043 -0.00032 0.00032 0.00034 -0.00120 93 8 H 1S -0.00007 0.00001 -0.00014 -0.00029 0.00024 94 2S -0.00038 0.00024 0.00047 0.00130 -0.00009 95 9 H 1S 0.00004 -0.00002 -0.00023 -0.00019 -0.00034 96 2S 0.00045 -0.00014 0.00123 0.00046 0.00026 97 10 H 1S -0.00007 0.00004 -0.00036 0.00022 0.00015 98 2S -0.00039 0.00033 0.00120 -0.00035 0.00020 99 11 H 1S -0.00004 -0.00002 -0.00007 0.00004 -0.00002 100 2S 0.00048 -0.00021 0.00057 -0.00053 -0.00073 101 12 C 1S 0.03257 0.99141 0.00058 0.00020 -0.00106 102 2S 0.00134 0.04940 -0.00006 -0.00003 0.00001 103 2PX -0.00029 0.00013 0.00000 0.00000 0.00003 104 2PY -0.00012 0.00013 -0.00001 0.00003 -0.00002 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00352 -0.01571 0.00029 0.00051 0.00079 107 3PX 0.00147 -0.00070 0.00040 0.00071 -0.00017 108 3PY 0.00076 -0.00242 0.00011 -0.00037 0.00041 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00090 -0.00907 0.00002 0.00004 -0.00004 111 4YY -0.00053 -0.00926 -0.00001 0.00000 0.00001 112 4ZZ -0.00048 -0.00954 -0.00004 -0.00001 0.00003 113 4XY -0.00007 -0.00021 0.00002 -0.00002 -0.00001 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00006 -0.00037 -0.00001 -0.00005 0.00003 117 2S 0.00005 0.00151 0.00010 -0.00012 0.00006 118 14 C 1S 0.00081 0.04063 -0.00004 0.00006 0.00002 119 2S -0.00003 0.00146 -0.00003 0.00000 0.00004 120 2PX -0.00004 -0.00029 -0.00003 0.00002 0.00001 121 2PY 0.00000 0.00023 -0.00001 0.00001 0.00002 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00046 0.00504 0.00018 0.00044 -0.00056 124 3PX -0.00029 0.00228 0.00013 0.00005 -0.00033 125 3PY -0.00011 -0.00070 -0.00006 -0.00024 0.00007 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00002 -0.00060 -0.00001 0.00001 0.00000 128 4YY 0.00007 -0.00071 0.00000 0.00000 0.00001 129 4ZZ -0.00005 -0.00052 -0.00003 0.00001 0.00002 130 4XY -0.00004 0.00008 -0.00001 0.00001 0.00001 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 15 H 1S 0.00002 -0.00018 -0.00001 0.00001 0.00003 134 2S 0.00006 -0.00033 0.00000 0.00009 0.00003 135 16 H 1S -0.00001 -0.00004 0.00000 -0.00002 0.00000 136 2S 0.00001 0.00032 0.00007 -0.00005 -0.00009 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18856 -10.18839 -10.18218 -0.85469 -0.78530 1 1 C 1S -0.02282 -0.02970 0.00053 -0.10776 -0.08255 2 2S -0.00173 -0.00215 -0.00001 0.20928 0.16361 3 2PX -0.00025 -0.00022 0.00001 0.03915 -0.07263 4 2PY 0.00025 -0.00032 -0.00005 0.00524 -0.01047 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01004 0.01088 -0.00059 0.11435 0.10239 7 3PX 0.00604 0.00594 0.00021 0.01101 -0.04260 8 3PY -0.00119 0.00332 0.00062 0.00661 0.00492 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 -0.00001 0.00008 0.00266 0.00510 11 4YY -0.00011 -0.00020 0.00001 0.00250 -0.00239 12 4ZZ 0.00002 0.00006 -0.00001 -0.01180 -0.00815 13 4XY 0.00009 -0.00004 0.00005 0.00028 0.00173 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 0.85248 0.05953 -0.00001 -0.09382 -0.00527 17 2S 0.04316 0.00318 -0.00006 0.17839 0.00969 18 2PX 0.00024 0.00002 0.00000 0.00875 -0.07499 19 2PY 0.00023 0.00001 -0.00001 0.05632 0.01008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.02241 -0.00700 0.00037 0.11849 0.02880 22 3PX -0.00270 -0.00167 -0.00061 -0.00161 -0.01036 23 3PY -0.00635 -0.00360 0.00025 0.00909 0.01408 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00762 -0.00045 0.00002 0.00353 -0.00154 26 4YY -0.00789 -0.00046 0.00000 0.00316 0.00257 27 4ZZ -0.00805 -0.00050 -0.00002 -0.01076 -0.00055 28 4XY -0.00003 -0.00003 -0.00002 -0.00093 -0.00564 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 -0.46346 -0.04732 0.00001 -0.08491 0.06728 32 2S -0.02394 -0.00274 -0.00001 0.16249 -0.13020 33 2PX 0.00035 0.00005 0.00001 -0.03843 -0.01318 34 2PY -0.00016 -0.00004 0.00001 0.04101 -0.04692 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01852 0.00744 0.00041 0.09982 -0.10000 37 3PX -0.00509 -0.00247 -0.00019 -0.00322 0.00041 38 3PY 0.00468 0.00299 -0.00012 0.00187 -0.00883 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00387 0.00037 0.00000 0.00302 0.00202 41 4YY 0.00401 0.00036 0.00000 0.00249 -0.00498 42 4ZZ 0.00421 0.00032 -0.00001 -0.00963 0.00711 43 4XY -0.00016 -0.00001 0.00000 -0.00002 -0.00077 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 0.18462 0.08869 -0.00002 -0.08258 0.09181 47 2S 0.00967 0.00478 0.00001 0.15747 -0.17895 48 2PX -0.00012 -0.00006 0.00000 -0.05449 0.03523 49 2PY -0.00010 0.00000 -0.00002 -0.00986 0.00738 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01154 -0.00912 -0.00022 0.10200 -0.11930 52 3PX 0.00485 0.00444 0.00024 -0.00749 -0.00217 53 3PY 0.00158 0.00046 -0.00001 -0.00131 0.00005 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00158 -0.00067 0.00000 0.00287 -0.00167 56 4YY -0.00143 -0.00065 0.00000 0.00270 -0.00238 57 4ZZ -0.00163 -0.00074 0.00000 -0.00944 0.00953 58 4XY 0.00004 -0.00006 0.00000 0.00007 0.00005 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.01860 -0.24712 0.00001 -0.08496 0.06455 62 2S -0.00126 -0.01314 -0.00007 0.16226 -0.12565 63 2PX -0.00004 0.00031 -0.00002 -0.02265 -0.03027 64 2PY 0.00005 0.00020 0.00001 -0.05112 0.03933 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00686 0.01515 0.00079 0.10246 -0.08960 67 3PX -0.00095 -0.00332 -0.00032 -0.00365 -0.00692 68 3PY -0.00368 -0.00542 -0.00045 -0.00477 0.00565 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00014 0.00181 0.00003 0.00306 0.00114 71 4YY 0.00009 0.00206 0.00000 0.00252 -0.00386 72 4ZZ 0.00006 0.00213 -0.00003 -0.00970 0.00672 73 4XY 0.00003 0.00004 0.00002 0.00022 0.00336 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 -0.09861 0.95416 0.00026 -0.09321 -0.00885 77 2S -0.00472 0.04815 0.00006 0.17775 0.01739 78 2PX 0.00000 0.00023 0.00007 0.02838 -0.06654 79 2PY 0.00002 -0.00017 -0.00002 -0.04959 -0.03390 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00450 -0.02304 -0.00065 0.10987 0.01489 82 3PX -0.00251 -0.00435 -0.00062 0.00073 -0.00885 83 3PY 0.00257 0.00517 0.00047 -0.00593 -0.01150 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00098 -0.00871 -0.00008 0.00272 -0.00423 86 4YY 0.00101 -0.00881 -0.00001 0.00373 0.00509 87 4ZZ 0.00103 -0.00906 -0.00002 -0.01063 -0.00087 88 4XY 0.00000 0.00011 -0.00002 0.00068 0.00264 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 -0.00043 -0.00013 -0.00003 0.03659 0.00948 92 2S 0.00027 -0.00078 0.00006 0.00447 0.00772 93 8 H 1S 0.00027 0.00011 -0.00002 0.03130 -0.03265 94 2S 0.00049 0.00078 -0.00001 0.00220 -0.00673 95 9 H 1S -0.00017 -0.00013 -0.00002 0.03034 -0.04514 96 2S -0.00064 -0.00071 -0.00006 0.00339 -0.00640 97 10 H 1S 0.00010 0.00018 0.00001 0.03143 -0.03129 98 2S 0.00080 0.00077 0.00017 0.00296 -0.00552 99 11 H 1S -0.00007 -0.00049 -0.00004 0.03634 0.01226 100 2S -0.00105 0.00055 -0.00046 0.00399 0.00917 101 12 C 1S 0.00113 0.00136 -0.04112 -0.05112 -0.13359 102 2S -0.00003 -0.00002 -0.00257 0.09782 0.26229 103 2PX 0.00005 0.00004 0.00034 0.03033 -0.00611 104 2PY 0.00003 0.00000 -0.00029 0.01356 0.04272 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00146 0.00157 0.00555 0.06474 0.15527 107 3PX 0.00035 0.00096 -0.00150 0.01561 -0.00197 108 3PY 0.00042 -0.00015 0.00131 -0.00300 -0.01939 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00008 0.00010 0.00008 0.00509 0.00373 111 4YY 0.00004 0.00005 0.00013 -0.00045 0.00140 112 4ZZ -0.00002 -0.00003 0.00027 -0.00581 -0.01357 113 4XY 0.00000 0.00000 0.00005 0.00107 -0.00195 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 -0.00004 -0.00005 0.02312 0.06847 117 2S 0.00000 0.00002 -0.00019 0.00272 0.00560 118 14 C 1S 0.00009 -0.00018 0.99188 -0.02426 -0.10090 119 2S -0.00003 -0.00004 0.04931 0.04606 0.19281 120 2PX -0.00003 -0.00002 0.00006 0.02138 0.06194 121 2PY 0.00003 0.00000 -0.00002 -0.01130 -0.04593 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00019 0.00049 -0.01352 0.03619 0.15583 124 3PX 0.00008 0.00006 -0.00094 0.00275 0.01375 125 3PY 0.00002 -0.00002 0.00064 -0.00562 -0.00196 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00001 -0.00004 -0.00930 0.00153 0.00425 128 4YY -0.00002 -0.00002 -0.00933 0.00033 0.00207 129 4ZZ -0.00002 -0.00003 -0.00976 -0.00270 -0.01086 130 4XY 0.00002 0.00001 -0.00016 -0.00143 -0.00425 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 15 H 1S -0.00002 0.00000 -0.00033 0.01192 0.05000 134 2S 0.00008 -0.00021 0.00231 0.00474 0.00597 135 16 H 1S 0.00001 -0.00001 -0.00033 0.00854 0.04789 136 2S 0.00010 0.00001 0.00215 -0.00022 0.01015 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.74328 -0.72156 -0.62120 -0.60136 -0.55657 1 1 C 1S -0.00958 0.08636 0.06176 0.04716 0.05069 2 2S 0.01959 -0.17409 -0.13044 -0.09885 -0.10839 3 2PX 0.02122 -0.07933 0.09655 0.06044 -0.16741 4 2PY -0.11497 -0.01229 0.11643 -0.17630 -0.00711 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00930 -0.13238 -0.08516 -0.08197 -0.07762 7 3PX 0.00782 -0.03932 0.02855 0.02895 -0.01552 8 3PY -0.01692 0.00011 0.00688 -0.01871 0.02277 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00251 0.00764 -0.00198 0.00304 0.00631 11 4YY -0.00271 -0.00543 0.00675 0.00114 0.00114 12 4ZZ -0.00085 0.00785 0.00467 0.00359 0.00358 13 4XY -0.00967 0.00086 -0.00157 -0.00734 0.00665 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 -0.11742 0.05636 -0.02087 -0.09912 0.01903 17 2S 0.23157 -0.11227 0.04259 0.20360 -0.03805 18 2PX 0.05112 0.06479 0.15297 -0.03861 0.08882 19 2PY -0.00049 -0.03904 -0.03312 -0.06381 -0.12989 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.17116 -0.06637 0.03739 0.17136 -0.04264 22 3PX -0.00172 0.01988 0.05990 -0.03575 0.00556 23 3PY -0.01264 0.01367 -0.00845 -0.04448 -0.04032 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00505 0.00412 0.00126 -0.00559 0.00827 26 4YY -0.00144 -0.00503 -0.00227 0.00215 -0.00586 27 4ZZ -0.01142 0.00533 -0.00172 -0.00809 0.00188 28 4XY 0.00296 0.00513 0.00562 0.00333 0.00350 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 -0.10677 -0.05270 -0.06629 0.05528 -0.06105 32 2S 0.21058 0.10507 0.13648 -0.11426 0.12677 33 2PX -0.06070 0.06794 -0.06257 -0.14900 0.05001 34 2PY -0.02726 0.05754 -0.08614 -0.07728 -0.12450 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.16094 0.07129 0.08630 -0.08485 0.12632 37 3PX -0.00545 0.02130 0.00980 -0.05537 0.01772 38 3PY -0.01371 0.00275 -0.03364 -0.00961 -0.05849 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00670 -0.00609 0.00285 0.00782 -0.00090 41 4YY -0.00358 0.00714 -0.00536 -0.00576 -0.00046 42 4ZZ -0.01043 -0.00494 -0.00552 0.00441 -0.00452 43 4XY -0.00038 0.00186 -0.00462 0.00184 -0.00382 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 0.00862 -0.10214 0.08100 0.04516 0.04340 47 2S -0.01694 0.20287 -0.16695 -0.09340 -0.09023 48 2PX 0.02064 -0.00264 -0.03396 -0.05983 0.01710 49 2PY -0.10988 -0.01582 -0.08711 0.16838 -0.05265 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01311 0.15880 -0.12671 -0.07105 -0.06578 52 3PX 0.00344 0.01119 -0.03902 -0.03132 -0.00783 53 3PY -0.01869 0.00127 -0.02100 0.03671 -0.02187 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00320 0.00028 -0.00273 0.00111 -0.00389 56 4YY 0.00287 0.00183 0.00476 0.00069 0.00781 57 4ZZ 0.00087 -0.00965 0.00649 0.00358 0.00360 58 4XY 0.00996 0.00109 0.00292 -0.00852 -0.00063 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 0.11650 -0.02607 0.01548 -0.10028 -0.02951 62 2S -0.22989 0.05111 -0.03236 0.20694 0.06153 63 2PX 0.05539 0.09313 -0.15543 0.03037 -0.08479 64 2PY -0.00006 -0.03199 0.04227 0.06159 0.12439 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.17131 0.04163 -0.02856 0.15776 0.06517 67 3PX 0.00591 0.01291 -0.04587 0.02447 -0.01989 68 3PY -0.01175 -0.00132 0.01071 0.04677 0.04150 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00478 -0.00385 0.00475 -0.00596 0.00125 71 4YY 0.00149 0.00476 -0.00476 0.00217 -0.00125 72 4ZZ 0.01138 -0.00261 0.00109 -0.00811 -0.00202 73 4XY -0.00309 -0.00689 0.00625 0.00346 0.00321 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 0.10913 0.07247 -0.08058 0.05339 -0.02803 77 2S -0.21522 -0.14355 0.16420 -0.10906 0.06058 78 2PX -0.05921 0.02515 0.01182 0.15618 0.02496 79 2PY -0.02833 0.05032 0.05395 0.08111 0.16540 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.16154 -0.10924 0.13806 -0.09969 0.03271 82 3PX -0.00104 0.00992 -0.01854 0.06173 -0.00494 83 3PY -0.01108 -0.00829 0.01825 0.01387 0.07290 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00677 0.00434 -0.00115 0.00769 0.00583 86 4YY 0.00348 -0.00599 -0.00142 -0.00625 -0.00591 87 4ZZ 0.01061 0.00694 -0.00684 0.00454 -0.00157 88 4XY 0.00039 -0.00063 -0.00520 0.00120 -0.00047 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 0.07098 -0.03187 0.00671 0.11261 0.02917 92 2S 0.01189 0.00057 0.00271 0.03794 0.02066 93 8 H 1S 0.06372 0.03507 0.06322 -0.06025 0.11370 94 2S 0.01159 0.00615 0.01846 -0.02046 0.05303 95 9 H 1S -0.00524 0.06701 -0.08397 -0.04955 -0.03476 96 2S -0.00127 0.01356 -0.02461 -0.01628 -0.01179 97 10 H 1S -0.06966 0.01801 -0.01786 0.11092 0.06756 98 2S -0.01263 0.00402 -0.00629 0.03769 0.03374 99 11 H 1S -0.06662 -0.03865 0.08058 -0.05842 0.07408 100 2S -0.01284 0.00284 0.03223 -0.01640 0.02671 101 12 C 1S 0.00048 -0.07451 0.06055 0.00441 -0.08751 102 2S -0.00142 0.14866 -0.12240 -0.00906 0.18043 103 2PX 0.01750 -0.12514 -0.13710 -0.06876 0.01822 104 2PY -0.02301 0.04362 0.08195 -0.04571 -0.09384 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00470 0.09465 -0.10916 -0.00140 0.17567 107 3PX 0.00706 -0.03099 -0.04536 -0.00187 0.02415 108 3PY -0.00111 -0.00942 0.03616 -0.02125 -0.04867 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00125 -0.00504 -0.00266 -0.00097 -0.00752 111 4YY -0.00046 0.00312 0.00047 0.00133 0.00455 112 4ZZ -0.00012 -0.00680 0.00578 0.00047 -0.00723 113 4XY -0.00080 -0.00694 -0.00591 -0.00637 0.00558 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00737 0.04286 -0.06906 0.02465 0.11820 117 2S 0.00599 0.00469 -0.02363 0.01522 0.05406 118 14 C 1S 0.01354 -0.12146 -0.08842 -0.03281 0.07332 119 2S -0.02581 0.23516 0.17524 0.06558 -0.14875 120 2PX -0.00654 0.03457 -0.04272 -0.03742 0.09823 121 2PY -0.00009 -0.04441 0.03616 -0.01446 -0.10907 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.01969 0.19426 0.14750 0.07545 -0.13706 124 3PX -0.00394 0.00231 -0.01958 -0.01603 0.04327 125 3PY -0.00179 0.00311 0.01935 -0.00701 -0.04174 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.00064 0.00258 0.00036 -0.00052 -0.00094 128 4YY -0.00018 0.00333 0.00279 0.00174 -0.00263 129 4ZZ 0.00146 -0.01249 -0.00845 -0.00292 0.00638 130 4XY -0.00007 -0.00199 0.00562 0.00139 -0.00968 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 15 H 1S -0.01030 0.06670 0.08554 0.01633 -0.10903 134 2S -0.00447 0.00889 0.03607 0.00194 -0.05249 135 16 H 1S -0.00680 0.07502 0.08171 0.04354 -0.09275 136 2S -0.00328 0.02029 0.03327 0.01561 -0.04360 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.51085 -0.47074 -0.45272 -0.43606 -0.41781 1 1 C 1S -0.01689 -0.02484 -0.05279 0.03873 -0.00397 2 2S 0.03818 0.05178 0.11505 -0.08016 0.00707 3 2PX -0.09175 -0.12544 -0.01887 -0.14005 0.08471 4 2PY -0.01150 0.09457 -0.15874 -0.17404 -0.08606 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.04225 0.06909 0.13662 -0.15721 0.03064 7 3PX -0.03652 -0.00917 0.02363 0.01363 -0.01174 8 3PY -0.01673 0.00702 -0.01615 0.01436 0.03818 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00793 0.00869 -0.00058 0.00539 0.00328 11 4YY 0.00555 -0.01155 -0.00795 -0.00030 -0.00337 12 4ZZ -0.00043 -0.00194 -0.00311 0.00261 -0.00040 13 4XY -0.00630 -0.00219 0.00327 -0.00313 -0.01226 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 -0.02833 0.01829 0.04437 -0.01008 -0.02522 17 2S 0.05942 -0.03410 -0.09226 0.01917 0.05579 18 2PX -0.08816 0.17008 -0.12735 -0.05812 0.10186 19 2PY -0.15195 0.02913 0.15983 -0.03979 0.26181 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.06877 -0.07992 -0.11697 0.03335 0.12760 22 3PX -0.02245 0.06518 -0.06474 -0.08104 0.02197 23 3PY -0.06380 -0.00932 0.04111 -0.00549 0.10449 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00197 0.00668 0.00766 0.00236 0.00344 26 4YY 0.00404 -0.00693 -0.00507 -0.00185 -0.01110 27 4ZZ -0.00167 0.00201 0.00319 -0.00111 -0.00108 28 4XY -0.00116 -0.00157 -0.01252 0.00912 -0.00209 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 0.01820 -0.03106 -0.03984 0.00067 -0.01622 32 2S -0.03814 0.06424 0.08073 0.00184 0.03918 33 2PX 0.08320 -0.10891 0.20626 -0.02264 -0.17269 34 2PY -0.11760 -0.09473 -0.01865 0.24287 0.15438 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.02463 0.08658 0.12920 0.02580 0.04902 37 3PX 0.03004 -0.03241 0.05769 -0.03012 -0.02149 38 3PY -0.02906 -0.01978 -0.00323 0.05665 0.06122 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00424 -0.00066 -0.00325 -0.00692 0.00523 41 4YY 0.00073 -0.00207 0.00258 0.00300 -0.01189 42 4ZZ 0.00176 -0.00241 -0.00320 0.00065 -0.00025 43 4XY 0.00458 -0.00719 -0.01277 0.00878 0.00522 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 -0.02540 0.03510 0.04170 -0.02416 0.00444 47 2S 0.05285 -0.07152 -0.08523 0.05367 -0.01101 48 2PX 0.21438 -0.14638 -0.01580 -0.16206 0.08899 49 2PY 0.07090 0.10843 -0.14485 -0.15660 -0.09754 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.05875 -0.09141 -0.12894 0.07993 -0.01435 52 3PX 0.07821 -0.04593 0.00799 -0.04489 0.01578 53 3PY 0.02818 0.04753 -0.05296 -0.04731 0.00881 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00323 -0.00683 -0.00795 -0.00462 -0.00128 56 4YY -0.00079 0.00781 0.01098 -0.00127 0.00315 57 4ZZ -0.00154 0.00283 0.00336 -0.00121 0.00002 58 4XY 0.00030 -0.00463 -0.00185 0.00340 0.01365 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 0.00870 -0.04345 -0.03519 0.00458 0.02324 62 2S -0.01827 0.08914 0.07098 -0.00995 -0.05390 63 2PX 0.10686 0.14935 -0.08786 -0.11220 0.09664 64 2PY 0.14336 0.02277 0.16191 -0.08194 0.27515 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00406 0.12668 0.11184 0.01929 -0.10093 67 3PX 0.03117 0.02610 -0.02172 -0.07667 0.02160 68 3PY 0.04851 0.01347 0.03643 -0.02650 0.08809 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00415 -0.01018 -0.00609 -0.00054 -0.00336 71 4YY 0.00054 0.00770 0.00541 -0.00077 0.01161 72 4ZZ 0.00104 -0.00347 -0.00290 0.00029 0.00063 73 4XY -0.00283 0.00399 0.00993 -0.00843 0.00255 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 -0.00686 0.05281 0.03458 0.00480 0.01742 77 2S 0.01298 -0.11046 -0.06816 -0.00842 -0.03915 78 2PX -0.15958 -0.02599 0.14790 0.05567 -0.16515 79 2PY 0.09848 -0.11383 -0.00348 0.23391 0.14515 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.03346 -0.13881 -0.12763 -0.09250 -0.07658 82 3PX -0.05786 -0.03768 0.05004 -0.01566 -0.01054 83 3PY 0.02863 -0.05254 0.02663 0.08189 0.07227 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00107 0.00358 0.00172 0.00810 -0.00572 86 4YY 0.00473 -0.00056 -0.00068 -0.00654 0.01158 87 4ZZ -0.00040 0.00361 0.00323 0.00042 0.00066 88 4XY 0.00003 0.01030 0.01033 -0.00978 -0.00447 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 0.11377 -0.07200 -0.11209 0.04539 -0.15005 92 2S 0.06392 -0.05807 -0.08766 0.02767 -0.13900 93 8 H 1S 0.05627 0.03515 0.12892 -0.12352 -0.12680 94 2S 0.04131 0.02155 0.09498 -0.10701 -0.12236 95 9 H 1S 0.13921 -0.10738 -0.06982 -0.08604 0.03982 96 2S 0.08599 -0.07542 -0.04902 -0.08302 0.03886 97 10 H 1S 0.07940 0.08600 0.11044 -0.07513 0.15822 98 2S 0.05328 0.05570 0.08287 -0.05986 0.15141 99 11 H 1S 0.10262 -0.09159 -0.09261 0.09356 0.11675 100 2S 0.06999 -0.05427 -0.06968 0.08505 0.11278 101 12 C 1S 0.04388 -0.01785 0.02097 -0.01062 -0.00301 102 2S -0.08978 0.03807 -0.04492 0.02105 0.00896 103 2PX 0.12079 0.09539 0.16854 0.12753 -0.07187 104 2PY 0.09271 0.22198 -0.07520 0.02624 0.00612 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.10434 0.06084 -0.00402 0.07341 -0.02824 107 3PX 0.03133 0.02524 0.06196 0.10582 -0.03300 108 3PY 0.03657 0.09102 -0.02843 -0.01180 -0.02687 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00433 -0.00069 0.00845 -0.00314 0.00035 111 4YY -0.00367 -0.00544 -0.00240 0.00240 -0.00109 112 4ZZ 0.00349 -0.00102 0.00124 -0.00084 0.00027 113 4XY -0.00100 0.00009 0.00037 -0.00349 -0.00256 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.09697 -0.11804 -0.00389 -0.01696 0.00086 117 2S -0.05173 -0.09216 -0.00845 -0.02131 -0.01692 118 14 C 1S -0.01881 0.00441 -0.01226 0.00207 0.00200 119 2S 0.03696 -0.00881 0.02627 -0.00552 -0.00424 120 2PX -0.01949 0.19979 -0.15960 0.10666 0.02676 121 2PY 0.15522 0.09108 0.13442 0.20598 -0.07389 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.04793 -0.03124 0.04522 0.03539 0.00482 124 3PX 0.00362 0.06439 -0.06478 0.04614 0.02159 125 3PY 0.05324 0.04632 0.04552 0.05831 -0.02939 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00006 -0.00274 0.00247 -0.00673 0.00014 128 4YY 0.00263 0.00004 0.00339 0.00854 -0.00255 129 4ZZ -0.00193 0.00033 -0.00076 0.00009 0.00024 130 4XY 0.00581 -0.00498 0.00846 -0.00017 -0.00180 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 15 H 1S 0.10072 0.05386 0.07479 0.13283 -0.03993 134 2S 0.06625 0.02862 0.04866 0.10949 -0.02797 135 16 H 1S 0.00344 -0.12544 0.07803 -0.10200 -0.00422 136 2S 0.00444 -0.08819 0.05274 -0.08291 -0.00006 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.40815 -0.37032 -0.36908 -0.34203 -0.33621 1 1 C 1S 0.00259 0.00000 0.01887 0.00376 0.00686 2 2S -0.00808 0.00000 -0.04093 -0.00450 -0.01205 3 2PX 0.15019 -0.00001 0.09823 0.25308 0.08739 4 2PY -0.08527 0.00000 -0.01510 -0.08244 0.26631 5 2PZ 0.00000 0.26105 0.00001 0.00000 0.00000 6 3S 0.00867 0.00000 -0.06341 -0.06056 -0.05965 7 3PX 0.00428 0.00000 0.07319 -0.01015 0.00368 8 3PY 0.05681 0.00000 -0.02969 -0.02640 0.05546 9 3PZ 0.00000 0.14197 0.00001 0.00000 0.00000 10 4XX 0.00286 0.00000 0.00582 -0.01199 -0.00939 11 4YY -0.00108 0.00000 -0.00206 0.00956 0.00863 12 4ZZ -0.00019 0.00000 0.00092 0.00061 0.00071 13 4XY -0.00597 0.00000 0.00527 -0.00994 0.01013 14 4XZ 0.00000 0.00489 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00052 0.00000 0.00000 0.00000 16 2 C 1S -0.02136 0.00000 -0.00329 -0.00053 0.00914 17 2S 0.03984 0.00000 0.01260 -0.00193 -0.02705 18 2PX -0.15925 -0.00001 0.14410 -0.23407 -0.00581 19 2PY 0.03797 0.00000 0.13508 0.10246 -0.18096 20 2PZ 0.00000 0.21614 0.00001 0.00000 0.00000 21 3S 0.16112 0.00000 -0.02883 0.05566 -0.01271 22 3PX -0.02641 0.00000 0.05070 -0.07927 0.02038 23 3PY 0.04967 0.00000 0.02327 0.07930 -0.02732 24 3PZ 0.00000 0.12773 0.00001 0.00000 0.00000 25 4XX -0.00612 0.00000 0.00264 -0.00594 -0.00886 26 4YY 0.00634 0.00000 -0.00909 0.00640 0.01594 27 4ZZ -0.00196 0.00000 0.00045 -0.00042 -0.00059 28 4XY -0.00330 0.00000 -0.00659 -0.00880 0.01363 29 4XZ 0.00000 0.00095 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00923 0.00000 0.00000 0.00000 31 3 C 1S 0.01897 0.00000 0.00554 0.00463 -0.00348 32 2S -0.03654 0.00000 -0.01435 -0.01629 0.01163 33 2PX 0.12562 0.00001 -0.13254 0.21205 0.04950 34 2PY 0.02282 0.00001 -0.16279 -0.06672 0.19296 35 2PZ 0.00000 0.19287 0.00001 0.00000 0.00000 36 3S -0.11325 0.00000 -0.00846 -0.01219 -0.01187 37 3PX 0.07917 0.00000 -0.04769 0.07404 0.03755 38 3PY -0.00047 0.00000 -0.04650 -0.00565 0.05943 39 3PZ 0.00000 0.10744 0.00001 0.00000 0.00000 40 4XX 0.00261 0.00000 0.01033 -0.00383 -0.00598 41 4YY -0.00079 0.00000 -0.00853 0.01042 0.00130 42 4ZZ 0.00172 0.00000 -0.00017 -0.00073 0.00031 43 4XY 0.00115 0.00000 -0.00361 -0.01687 0.01287 44 4XZ 0.00000 -0.00615 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00610 0.00000 0.00000 0.00000 46 4 C 1S 0.00592 0.00000 0.01101 -0.00156 0.00176 47 2S -0.01637 0.00000 -0.02967 0.00997 -0.00141 48 2PX 0.17208 -0.00001 0.19052 -0.18390 -0.01020 49 2PY -0.11774 0.00000 0.13800 0.09117 -0.21547 50 2PZ 0.00000 0.18458 0.00001 0.00000 0.00000 51 3S -0.01537 0.00000 -0.02830 -0.01619 -0.01621 52 3PX 0.04406 0.00000 0.04788 -0.04495 0.00706 53 3PY -0.05924 0.00000 0.04739 0.03913 -0.08097 54 3PZ 0.00000 0.10661 0.00001 0.00000 0.00000 55 4XX 0.00719 0.00000 0.01629 -0.01563 -0.00858 56 4YY -0.00330 0.00000 -0.00928 0.00924 0.00664 57 4ZZ -0.00025 0.00000 -0.00036 0.00082 0.00040 58 4XY 0.00263 0.00000 0.00154 -0.01080 0.00676 59 4XZ 0.00000 -0.00841 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00150 0.00000 0.00000 0.00000 61 5 C 1S -0.00068 0.00000 0.00729 0.00037 0.00645 62 2S -0.00031 0.00000 -0.01249 -0.00079 -0.02171 63 2PX -0.19984 0.00001 -0.08897 0.22995 0.03837 64 2PY 0.08207 0.00000 -0.04727 -0.07509 0.20242 65 2PZ 0.00000 0.19294 0.00001 0.00000 0.00000 66 3S -0.00686 0.00000 -0.03911 -0.02286 0.00609 67 3PX -0.04713 0.00000 -0.01334 0.09937 0.00513 68 3PY 0.01232 0.00000 -0.00355 -0.02436 0.04921 69 3PZ 0.00000 0.10784 0.00001 0.00000 0.00000 70 4XX 0.00509 0.00000 0.00914 -0.00582 -0.00793 71 4YY -0.00469 0.00000 -0.01132 0.00587 0.01568 72 4ZZ -0.00041 0.00000 0.00079 -0.00010 -0.00081 73 4XY 0.00754 0.00000 0.00072 -0.00717 0.01509 74 4XZ 0.00000 -0.00376 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00777 0.00000 0.00000 0.00000 76 6 C 1S -0.00074 0.00000 -0.01346 0.00486 -0.00741 77 2S 0.00839 0.00000 0.02840 -0.01850 0.01866 78 2PX 0.20769 -0.00001 0.10853 -0.20010 -0.06440 79 2PY -0.01946 0.00001 -0.02122 0.03925 -0.25645 80 2PZ 0.00000 0.21536 0.00001 0.00000 0.00001 81 3S -0.04970 0.00000 0.05994 0.03167 0.04593 82 3PX 0.10236 0.00000 0.04006 -0.02623 -0.04227 83 3PY 0.02888 0.00000 -0.02050 -0.03201 -0.11128 84 3PZ 0.00000 0.12655 0.00001 0.00000 0.00000 85 4XX -0.00198 0.00000 -0.00105 -0.00473 -0.00832 86 4YY -0.00291 0.00000 -0.00284 0.01134 0.00289 87 4ZZ 0.00094 0.00000 -0.00084 -0.00087 -0.00001 88 4XY 0.00457 0.00000 -0.00155 -0.01637 0.01450 89 4XZ 0.00000 0.00414 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00839 0.00000 0.00000 0.00000 91 7 H 1S 0.03154 0.00001 -0.11381 -0.00721 0.13616 92 2S 0.02526 0.00001 -0.10803 0.01039 0.17607 93 8 H 1S 0.01751 0.00000 0.02209 0.14019 -0.08935 94 2S 0.01478 0.00000 0.02665 0.15564 -0.10264 95 9 H 1S 0.09026 -0.00001 0.13912 -0.12846 -0.04088 96 2S 0.08918 -0.00001 0.14857 -0.14288 -0.04587 97 10 H 1S 0.00686 0.00000 -0.06454 0.00514 0.15353 98 2S 0.00922 0.00000 -0.06679 0.00455 0.17445 99 11 H 1S -0.09033 0.00000 -0.02889 0.12671 -0.10754 100 2S -0.07252 0.00000 -0.01477 0.16750 -0.10903 101 12 C 1S -0.00843 0.00000 -0.01368 0.01783 0.00843 102 2S 0.02496 0.00000 0.02449 -0.03659 -0.02179 103 2PX -0.18816 0.00000 -0.01276 -0.22215 -0.08820 104 2PY 0.23778 0.00001 -0.20876 -0.06887 -0.14591 105 2PZ 0.00000 0.13921 0.00001 0.00000 0.00000 106 3S -0.06503 0.00000 0.08476 -0.15354 -0.03522 107 3PX -0.02703 0.00000 -0.00014 -0.08805 -0.04732 108 3PY 0.00232 0.00000 -0.05438 -0.06491 -0.02858 109 3PZ 0.00000 0.07951 0.00000 0.00000 0.00000 110 4XX -0.00246 0.00000 -0.01480 -0.00801 -0.01247 111 4YY -0.00615 0.00000 0.01928 0.01022 0.01658 112 4ZZ 0.00092 0.00000 -0.00148 0.00112 -0.00018 113 4XY -0.01333 0.00000 0.00289 -0.00639 0.00726 114 4XZ 0.00000 0.00568 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00306 0.00000 0.00000 0.00000 116 13 H 1S -0.11458 -0.00001 0.16068 0.06529 0.12654 117 2S -0.12329 -0.00001 0.15002 0.06531 0.15771 118 14 C 1S -0.01933 0.00000 0.00957 -0.00616 0.00633 119 2S 0.03910 0.00000 -0.01951 0.01162 -0.01344 120 2PX 0.29178 -0.00001 0.08703 0.13873 0.03710 121 2PY -0.10072 -0.00001 0.25556 0.01653 0.12629 122 2PZ 0.00000 0.07287 0.00000 0.00000 0.00000 123 3S 0.11249 0.00000 -0.04114 0.04660 -0.03618 124 3PX 0.12682 0.00000 0.02228 0.07806 0.00582 125 3PY -0.04626 -0.00001 0.09862 -0.00988 0.05275 126 3PZ 0.00000 0.04273 0.00000 0.00000 0.00000 127 4XX -0.00507 0.00000 -0.01675 -0.01226 -0.01071 128 4YY -0.00326 0.00000 0.02014 0.00886 0.01306 129 4ZZ -0.00119 0.00000 0.00075 -0.00047 0.00023 130 4XY -0.01133 0.00000 -0.00147 -0.00440 -0.00119 131 4XZ 0.00000 0.00439 0.00000 0.00000 0.00000 132 4YZ 0.00000 -0.00270 0.00000 0.00000 0.00000 133 15 H 1S -0.02964 -0.00001 0.17731 0.04955 0.09108 134 2S -0.04311 -0.00001 0.17226 0.06450 0.09476 135 16 H 1S -0.13592 0.00001 -0.12911 -0.09879 -0.06816 136 2S -0.12207 0.00001 -0.12209 -0.09880 -0.06957 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.29676 -0.24929 -0.22167 -0.03053 0.00214 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.18898 -0.00893 -0.25080 -0.25190 -0.06016 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.11158 -0.00309 -0.17278 -0.27242 -0.08239 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01152 -0.00334 -0.01409 0.01869 0.00673 15 4YZ -0.00195 0.01858 -0.00194 0.00867 -0.02927 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00168 -0.29769 -0.17434 0.16083 0.33675 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 24 3PZ 0.00666 -0.21563 -0.13839 0.15975 0.45418 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.01175 -0.00968 0.01005 0.01761 -0.01409 30 4YZ 0.00228 -0.00086 -0.00678 -0.00776 -0.00595 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.17587 -0.28913 0.11356 0.14163 -0.28472 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 39 3PZ -0.12021 -0.20573 0.08445 0.19033 -0.38112 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 -0.00246 0.01020 0.01063 -0.01346 -0.01969 45 4YZ -0.00854 0.00300 0.00997 -0.01457 -0.00533 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 -0.24644 0.00649 0.26504 -0.27516 -0.05322 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.15754 0.00439 0.20273 -0.33643 -0.06964 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 0.00630 -0.00333 -0.00231 -0.00598 -0.00676 60 4YZ 0.00127 0.01840 -0.00111 -0.00483 0.02893 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 -0.17215 0.29862 0.09105 0.05595 0.34014 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 69 3PZ -0.11956 0.21346 0.06275 0.07272 0.45164 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 -0.00521 -0.01019 0.01408 -0.02040 0.01394 75 4YZ 0.00715 -0.00088 -0.00564 0.00847 0.00575 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 0.00394 0.29209 -0.18840 0.21786 -0.28624 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00001 -0.00001 84 3PZ 0.01248 0.20869 -0.13738 0.26789 -0.37883 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 -0.01031 0.01021 0.00572 0.00781 0.02015 90 4YZ -0.00608 0.00314 0.00955 0.01234 0.00556 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.31778 -0.00043 0.20793 -0.22459 -0.00009 106 3S 0.00000 0.00000 0.00000 0.00000 0.00001 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.21290 -0.00749 0.14175 -0.27751 0.02526 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ -0.00124 -0.00107 -0.01920 -0.02365 -0.00310 115 4YZ 0.00743 0.00210 0.00651 0.00955 -0.00450 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 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 0.25141 0.00867 0.31237 0.31123 0.03692 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 0.16799 0.01557 0.24999 0.40453 0.00818 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 0.00977 0.00057 0.00611 -0.00957 -0.00193 132 4YZ -0.00757 0.00017 -0.00662 0.00715 -0.00085 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.06301 0.09331 0.11331 0.12379 0.15876 1 1 C 1S 0.00000 0.01243 0.01252 0.01094 0.02997 2 2S 0.00000 -0.02712 -0.01737 -0.03338 -0.06545 3 2PX 0.00000 0.02418 0.01203 -0.00687 -0.02235 4 2PY 0.00000 0.01434 0.02679 -0.02714 -0.04075 5 2PZ -0.24319 0.00000 0.00000 0.00000 0.00000 6 3S -0.00001 -0.14639 -0.25555 0.17305 -0.24527 7 3PX 0.00000 -0.18146 0.01494 0.42379 -0.01848 8 3PY 0.00000 -0.10005 -0.16223 0.22131 0.25926 9 3PZ -0.34798 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.02022 0.00383 -0.00211 -0.00624 11 4YY 0.00000 -0.01577 -0.00169 0.00867 0.01536 12 4ZZ 0.00000 -0.00206 0.00017 -0.00183 -0.00172 13 4XY 0.00000 -0.00050 -0.01754 0.01474 0.00185 14 4XZ -0.01916 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00226 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.03662 0.01827 0.01709 -0.03447 17 2S 0.00000 -0.06977 -0.01433 -0.02470 0.04001 18 2PX 0.00000 0.03418 0.01504 0.00723 -0.11103 19 2PY 0.00000 0.12015 0.18661 -0.00520 -0.13249 20 2PZ -0.04845 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.35147 -0.50483 -0.34457 0.78050 22 3PX 0.00000 0.25975 0.07141 -0.10405 -0.49295 23 3PY 0.00000 0.37696 0.48561 -0.22846 -0.26685 24 3PZ -0.01111 -0.00001 -0.00001 0.00000 0.00000 25 4XX 0.00000 -0.00556 0.00043 0.00149 0.00977 26 4YY 0.00000 0.01375 -0.00333 0.00175 -0.01187 27 4ZZ 0.00000 -0.00032 0.00301 -0.00012 -0.00204 28 4XY 0.00000 0.01180 0.00768 0.00539 -0.00116 29 4XZ 0.01910 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.01164 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.03994 0.00168 0.02033 -0.05046 32 2S 0.00000 -0.05722 0.00500 -0.04054 0.05918 33 2PX 0.00000 -0.09202 -0.05049 -0.07969 0.09378 34 2PY 0.00000 0.09961 0.06121 0.08571 -0.13015 35 2PZ 0.23697 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.73662 -0.13675 -0.12616 1.15602 37 3PX 0.00000 -0.09208 -0.12745 -0.28386 0.39650 38 3PY 0.00000 0.19394 0.06618 0.31192 -0.21471 39 3PZ 0.33194 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00192 0.00303 -0.00290 -0.00536 41 4YY 0.00000 0.00663 -0.00422 0.00832 0.00325 42 4ZZ 0.00000 0.00162 0.00094 -0.00078 -0.00367 43 4XY 0.00000 -0.01800 -0.00886 -0.00753 0.00066 44 4XZ -0.00288 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.01626 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.03956 -0.00014 0.01961 0.03394 47 2S 0.00000 -0.07369 -0.00071 -0.00983 -0.03571 48 2PX 0.00000 -0.13530 0.01229 -0.14168 -0.10634 49 2PY 0.00000 -0.02382 0.04802 -0.00874 0.00079 50 2PZ -0.27663 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.45294 0.03361 -0.65017 -0.81996 52 3PX 0.00000 -0.39685 0.04839 -0.14549 -0.25441 53 3PY -0.00001 -0.07071 0.00108 -0.02412 0.23493 54 3PZ -0.43102 0.00000 0.00000 0.00000 -0.00001 55 4XX 0.00000 0.02014 -0.00335 0.00560 0.00157 56 4YY 0.00000 -0.01137 0.00332 -0.00710 -0.00203 57 4ZZ 0.00000 -0.00060 0.00010 0.00254 0.00321 58 4XY 0.00000 0.00580 0.00625 0.00801 -0.00426 59 4XZ -0.01072 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00497 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.03219 -0.01627 0.04330 0.03925 62 2S 0.00000 -0.04067 0.01493 -0.09272 -0.05572 63 2PX 0.00000 -0.06757 0.03015 0.01168 -0.04544 64 2PY 0.00000 -0.12070 0.10480 -0.07354 -0.20823 65 2PZ 0.18382 0.00000 0.00000 0.00000 0.00001 66 3S 0.00000 -0.62789 0.41331 -0.39594 -0.78049 67 3PX 0.00000 -0.05676 0.07543 0.03533 -0.11389 68 3PY 0.00000 -0.17285 0.19701 -0.46587 -0.72274 69 3PZ 0.26801 0.00000 0.00000 0.00000 0.00002 70 4XX 0.00000 -0.01223 0.00457 0.00102 0.00168 71 4YY 0.00000 0.01540 -0.00531 0.00946 0.00101 72 4ZZ 0.00000 0.00177 -0.00183 -0.00148 0.00160 73 4XY 0.00000 0.00883 -0.00902 0.00139 0.00601 74 4XZ -0.01325 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.01326 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.04866 -0.02674 -0.03690 -0.02747 77 2S 0.00000 -0.10365 0.02667 0.08908 0.05999 78 2PX 0.00000 0.08629 -0.08696 -0.08287 -0.00999 79 2PY 0.00000 -0.07632 0.16101 0.04393 -0.02258 80 2PZ 0.03312 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.35842 0.63058 0.16369 0.13066 82 3PX 0.00000 0.31159 -0.36529 -0.16729 -0.06408 83 3PY 0.00000 -0.30440 0.28340 0.57196 0.26193 84 3PZ 0.05066 0.00000 -0.00001 -0.00001 -0.00001 85 4XX 0.00000 0.00739 -0.00069 -0.00986 0.00506 86 4YY 0.00000 0.00506 0.00293 0.00152 -0.01187 87 4ZZ 0.00000 -0.00196 -0.00304 0.00208 0.00088 88 4XY 0.00000 -0.01205 0.00704 -0.01324 -0.01145 89 4XZ 0.01314 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.01727 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.05794 0.00989 0.01478 -0.04953 92 2S 0.00000 0.77028 0.76967 0.01055 -0.91137 93 8 H 1S 0.00000 0.05886 0.02639 0.03260 -0.01639 94 2S 0.00000 0.74046 0.29967 0.62383 -0.98724 95 9 H 1S 0.00000 0.06632 -0.00340 0.02423 0.01417 96 2S 0.00000 0.82437 -0.07578 0.57361 0.63415 97 10 H 1S 0.00000 0.05124 -0.03508 0.03685 0.03389 98 2S 0.00000 0.66500 -0.51120 0.67643 1.19627 99 11 H 1S 0.00000 0.05366 -0.03545 0.01281 -0.00562 100 2S 0.00000 0.76504 -0.83624 -0.58205 -0.28680 101 12 C 1S 0.00000 0.00065 0.04944 -0.03095 0.02900 102 2S 0.00000 0.01754 -0.08012 0.04123 -0.04435 103 2PX 0.00000 0.07552 0.06445 0.01017 0.02643 104 2PY 0.00000 0.10623 0.17968 -0.14102 0.08353 105 2PZ 0.37188 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 -0.32692 -0.66602 0.74280 -0.44444 107 3PX 0.00001 0.06166 0.12540 0.24122 0.10081 108 3PY 0.00000 0.23365 0.49977 -0.41911 0.00119 109 3PZ 0.55636 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00799 -0.01150 0.00437 -0.00855 111 4YY 0.00000 0.00213 0.01734 -0.00690 0.01394 112 4ZZ 0.00000 0.00292 0.00341 -0.00139 0.00097 113 4XY 0.00000 0.00192 -0.00134 -0.01080 -0.00515 114 4XZ -0.00049 0.00000 0.00000 0.00000 0.00000 115 4YZ -0.01471 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00193 0.07139 -0.03378 0.04358 117 2S 0.00000 0.38356 1.06951 -0.73095 0.44312 118 14 C 1S 0.00000 0.03991 -0.03554 -0.08959 -0.00675 119 2S 0.00000 -0.06808 0.05582 0.14001 0.00592 120 2PX 0.00000 0.04962 0.08669 -0.14899 0.12724 121 2PY 0.00000 -0.04217 0.17622 0.07297 0.12879 122 2PZ -0.25489 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 -0.51515 0.41406 1.42039 0.17500 124 3PX 0.00000 0.17563 0.16979 -0.40695 0.45236 125 3PY 0.00000 -0.13681 0.40836 0.22331 0.30771 126 3PZ -0.44764 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.01196 0.00810 -0.01123 0.00697 128 4YY 0.00000 -0.00706 -0.01125 0.00071 -0.00726 129 4ZZ 0.00000 0.00208 -0.00270 -0.00439 -0.00105 130 4XY 0.00000 0.00435 0.00371 -0.00899 0.00427 131 4XZ 0.01618 0.00000 0.00000 0.00000 0.00000 132 4YZ -0.01656 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.01175 -0.05702 -0.02876 -0.03189 134 2S 0.00000 0.28724 -0.86955 -0.76719 -0.58909 135 16 H 1S 0.00000 0.05198 0.01863 -0.06420 0.02550 136 2S 0.00000 0.45653 0.26872 -1.08480 0.63556 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.16417 0.17668 0.18200 0.20845 0.22624 1 1 C 1S -0.02014 0.00000 -0.01566 0.04103 0.02185 2 2S 0.05818 0.00000 0.09730 -0.06397 -0.03067 3 2PX 0.08899 0.00000 -0.06866 0.20870 0.11371 4 2PY -0.03235 0.00001 -0.01896 -0.03614 0.10085 5 2PZ 0.00000 0.39305 0.00001 0.00000 0.00000 6 3S -0.03280 0.00003 -0.85601 -0.64537 -0.50736 7 3PX 0.11170 0.00002 -0.68033 0.15114 0.04485 8 3PY 0.15881 0.00001 -0.16142 0.00064 0.55451 9 3PZ 0.00000 0.66054 0.00002 0.00000 -0.00001 10 4XX 0.00502 0.00000 -0.01655 0.01553 0.01392 11 4YY -0.01108 0.00000 -0.00424 -0.00866 -0.00934 12 4ZZ 0.00130 0.00000 0.00910 -0.00174 -0.00207 13 4XY 0.01800 0.00000 0.00086 0.01691 0.00624 14 4XZ 0.00000 -0.00454 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00076 0.00000 0.00000 0.00000 16 2 C 1S 0.06713 0.00000 0.03399 0.03848 -0.04571 17 2S -0.11827 0.00000 -0.10891 -0.08348 0.04412 18 2PX 0.07207 0.00000 -0.02101 0.02876 0.04695 19 2PY 0.09392 0.00000 0.04555 0.09972 -0.09628 20 2PZ 0.00000 -0.26430 0.00000 0.00000 0.00000 21 3S -0.89969 -0.00001 0.31418 -0.29740 1.23106 22 3PX 0.00799 0.00000 0.05812 0.22865 -0.01001 23 3PY 0.58067 -0.00003 0.84966 0.54057 -0.14340 24 3PZ -0.00001 -0.55552 -0.00002 -0.00001 0.00000 25 4XX 0.00571 0.00000 0.02153 -0.00334 -0.00997 26 4YY 0.00574 0.00000 -0.00431 0.01574 0.01127 27 4ZZ 0.00012 0.00000 -0.00528 -0.00457 -0.00341 28 4XY -0.01217 0.00000 0.00028 0.00209 0.00068 29 4XZ 0.00000 0.00204 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.02202 0.00000 0.00000 0.00000 31 3 C 1S -0.03892 0.00000 -0.07188 -0.03895 0.03314 32 2S 0.05826 0.00000 0.17281 0.07813 -0.04540 33 2PX 0.06202 0.00000 0.05426 0.09828 0.04987 34 2PY -0.14546 0.00000 -0.05501 -0.00763 -0.00231 35 2PZ 0.00000 0.24644 0.00000 0.00000 0.00000 36 3S 0.77062 -0.00002 0.38278 0.29916 -0.74006 37 3PX 0.09301 -0.00001 0.76077 0.45469 0.26355 38 3PY -0.65798 0.00002 -0.76197 -0.35598 0.01580 39 3PZ 0.00001 0.49191 0.00001 0.00001 0.00000 40 4XX -0.00434 0.00000 -0.01010 -0.00103 0.01082 41 4YY 0.00117 0.00000 -0.01028 -0.00908 -0.00946 42 4ZZ -0.00128 0.00000 0.00553 0.00105 0.00070 43 4XY 0.00039 0.00000 -0.01068 -0.00990 0.00606 44 4XZ 0.00000 0.01034 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.01006 0.00000 0.00000 0.00000 46 4 C 1S -0.05031 0.00000 0.08012 0.03988 0.01829 47 2S 0.05604 0.00000 -0.17298 -0.09223 -0.05453 48 2PX 0.16127 0.00000 -0.12910 0.00662 0.03982 49 2PY 0.06785 0.00000 -0.00838 0.01274 -0.05859 50 2PZ 0.00000 -0.25123 0.00000 0.00000 0.00000 51 3S 1.17765 0.00002 -0.55474 -0.37167 -0.02908 52 3PX 0.37923 0.00002 -1.17885 -0.40198 -0.13730 53 3PY 0.32830 -0.00001 -0.14527 -0.03811 -0.38605 54 3PZ 0.00000 -0.47028 0.00000 0.00000 0.00001 55 4XX -0.00036 0.00000 0.00222 -0.00683 0.00350 56 4YY 0.00012 0.00000 0.01904 0.01720 0.00379 57 4ZZ -0.00419 0.00000 -0.00355 -0.00357 -0.00343 58 4XY 0.00252 0.00000 -0.00096 0.00322 -0.01710 59 4XZ 0.00000 -0.01495 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00185 0.00000 0.00000 0.00000 61 5 C 1S 0.05787 0.00000 -0.04968 -0.00455 -0.05633 62 2S -0.08239 0.00000 0.13826 0.00973 0.09360 63 2PX -0.01720 0.00000 0.03967 0.12116 0.07165 64 2PY -0.08773 0.00000 0.04757 0.06188 0.04228 65 2PZ 0.00000 0.25765 0.00000 0.00000 0.00000 66 3S -1.11427 0.00000 -0.02086 -0.13662 0.76751 67 3PX -0.25719 -0.00001 0.49676 0.53824 0.14656 68 3PY -0.23429 0.00000 0.83697 0.31653 0.49465 69 3PZ 0.00000 0.49882 -0.00001 0.00000 -0.00001 70 4XX 0.00881 0.00000 -0.01167 0.00416 -0.01546 71 4YY -0.00366 0.00000 -0.00638 -0.00713 0.00549 72 4ZZ 0.00258 0.00000 0.00607 0.00018 0.00017 73 4XY 0.00196 0.00000 0.00716 0.01196 0.01274 74 4XZ 0.00000 0.00836 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.01321 0.00000 0.00000 0.00000 76 6 C 1S 0.01675 0.00000 0.01115 -0.03153 0.07393 77 2S -0.00669 0.00000 -0.06892 0.03140 -0.12028 78 2PX 0.12997 0.00000 -0.01866 0.00136 0.07696 79 2PY -0.06233 0.00000 -0.01333 -0.00868 -0.19972 80 2PZ 0.00000 -0.29269 -0.00001 0.00000 0.00001 81 3S -0.49610 -0.00002 0.70081 0.75862 -1.32080 82 3PX 0.47942 0.00000 0.33728 0.20332 0.55169 83 3PY -0.01440 0.00000 -0.58897 -0.06604 -0.59096 84 3PZ 0.00000 -0.55896 0.00000 0.00000 0.00001 85 4XX -0.01284 0.00000 0.01398 -0.01018 0.00145 86 4YY 0.01363 0.00000 0.00036 0.00911 0.00833 87 4ZZ 0.00237 0.00000 -0.00537 -0.00276 -0.00155 88 4XY -0.01001 0.00000 0.00691 -0.01807 -0.00978 89 4XZ 0.00000 0.00866 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.02019 0.00000 0.00000 0.00000 91 7 H 1S 0.02456 0.00000 0.02071 0.07507 -0.00179 92 2S 1.02948 -0.00001 0.69805 0.91264 -0.65789 93 8 H 1S -0.02407 0.00000 -0.04019 -0.02118 -0.01208 94 2S -0.97526 0.00003 -1.27351 -0.75442 0.10303 95 9 H 1S -0.02094 0.00000 0.04743 -0.00057 0.00236 96 2S -1.03979 -0.00003 1.51122 0.48629 0.16986 97 10 H 1S 0.01147 0.00000 -0.03915 -0.00835 -0.00483 98 2S 0.80437 0.00001 -0.99664 -0.50881 -0.86288 99 11 H 1S 0.04431 0.00000 0.01627 0.04697 0.09120 100 2S 0.66837 0.00001 0.36437 -0.07363 1.60812 101 12 C 1S 0.00701 0.00000 0.04100 -0.09731 -0.00632 102 2S 0.00130 0.00000 -0.06498 0.15857 0.01437 103 2PX 0.06820 0.00000 -0.03581 0.03373 0.13513 104 2PY 0.05023 0.00000 0.02839 -0.13251 -0.00551 105 2PZ 0.00000 -0.15586 0.00000 0.00000 0.00000 106 3S -0.18483 0.00002 -0.86257 1.48147 -0.13176 107 3PX 0.38053 -0.00001 0.16221 -0.00199 0.50929 108 3PY 0.06521 0.00000 0.18818 -0.69940 -0.34663 109 3PZ 0.00000 -0.38599 -0.00001 0.00000 0.00000 110 4XX 0.00328 0.00000 0.01778 -0.02406 -0.02522 111 4YY -0.00564 0.00000 -0.01365 0.00782 0.01642 112 4ZZ 0.00386 0.00000 0.00048 0.00039 0.00455 113 4XY -0.01222 0.00000 -0.00108 -0.01325 0.00140 114 4XZ 0.00000 0.01804 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.01170 0.00000 0.00000 0.00000 116 13 H 1S -0.01847 0.00000 -0.02340 -0.04784 0.06855 117 2S 0.22769 -0.00001 0.43099 -1.40597 0.00385 118 14 C 1S -0.04641 0.00000 -0.03141 0.04184 -0.06185 119 2S 0.07780 0.00000 0.04721 -0.05370 0.05903 120 2PX -0.05344 0.00000 -0.12252 0.15839 -0.05202 121 2PY 0.00042 0.00000 -0.14348 0.11751 0.18341 122 2PZ 0.00000 0.07913 0.00000 0.00000 0.00000 123 3S 0.84086 0.00000 0.56196 -0.54929 1.47969 124 3PX -0.20102 0.00000 -0.37148 0.51826 0.32348 125 3PY -0.10887 0.00001 -0.59909 0.68119 0.35712 126 3PZ 0.00000 0.20342 0.00001 0.00000 0.00000 127 4XX 0.00303 0.00000 -0.00484 0.00605 0.01900 128 4YY -0.00767 0.00000 0.00266 -0.00200 -0.02317 129 4ZZ -0.00086 0.00000 -0.00206 0.00465 -0.00403 130 4XY 0.00021 0.00000 0.00212 -0.01005 0.00444 131 4XZ 0.00000 -0.00791 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.01037 0.00000 0.00000 0.00000 133 15 H 1S -0.03423 0.00000 0.00711 -0.01265 -0.10825 134 2S -0.31340 -0.00001 0.48579 -0.48702 -1.30509 135 16 H 1S -0.00605 0.00000 -0.02859 0.04279 0.05069 136 2S -0.58908 0.00000 -0.94327 1.17446 -0.11669 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.27293 0.29683 0.30539 0.33631 0.35782 1 1 C 1S -0.12614 -0.00102 0.00297 -0.05827 0.06865 2 2S 0.16877 -0.02127 -0.01631 0.06579 -0.05158 3 2PX 0.06608 0.03816 -0.00781 0.02356 0.21619 4 2PY 0.03883 0.17089 -0.17912 -0.25761 -0.06959 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.73655 0.74646 -0.06088 1.82401 -1.80684 7 3PX -0.13711 0.26939 -0.23453 -0.04478 2.13112 8 3PY -0.13995 0.21249 -1.03545 -1.71717 -0.76005 9 3PZ 0.00000 -0.00001 0.00002 0.00002 -0.00001 10 4XX -0.00729 0.03581 0.00356 0.00727 -0.00150 11 4YY -0.01212 -0.03364 -0.00268 -0.01243 0.01328 12 4ZZ 0.00242 -0.00076 -0.00113 0.00294 -0.00429 13 4XY -0.01026 -0.02331 -0.01468 0.03442 0.00527 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 0.03899 -0.07444 -0.01438 0.04331 0.02665 17 2S -0.06954 0.11865 0.03309 -0.04366 0.02233 18 2PX -0.01990 0.11532 0.12982 0.14894 -0.11353 19 2PY -0.08946 0.06888 0.11513 -0.20292 -0.07090 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.57896 1.41509 0.03900 -1.22150 -1.97830 22 3PX 0.80223 0.95962 1.32918 1.30457 -0.91634 23 3PY -0.25889 0.03066 0.59758 -1.07018 -0.91628 24 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00002 25 4XX -0.00933 -0.04341 0.00226 0.00154 -0.00503 26 4YY 0.01430 0.02324 -0.00585 0.00353 0.00010 27 4ZZ -0.00098 0.00556 0.00087 -0.00132 0.00148 28 4XY -0.02748 0.00807 -0.02596 -0.02630 -0.00960 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 0.02754 0.02822 0.06868 0.01016 0.01366 32 2S -0.00281 -0.06395 -0.06672 0.01340 -0.05930 33 2PX 0.03907 0.24199 0.03715 0.00809 -0.05601 34 2PY -0.10529 0.03601 -0.19878 0.10947 -0.13138 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.26727 -0.52525 -2.25124 -0.91799 0.17551 37 3PX 0.19882 1.34618 0.48872 -0.08092 -1.37924 38 3PY -1.06636 0.61495 -0.90308 0.46655 -0.97323 39 3PZ 0.00001 -0.00002 0.00001 -0.00001 0.00002 40 4XX -0.02716 0.03128 0.01093 -0.00455 -0.01312 41 4YY 0.02241 -0.02300 -0.00604 0.00312 0.02550 42 4ZZ 0.00424 -0.00345 0.00076 0.00075 -0.00641 43 4XY 0.00748 -0.00370 0.01858 0.03959 0.00488 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 -0.06170 0.03698 0.00301 0.02512 -0.03911 47 2S 0.05349 -0.03456 -0.00677 -0.00795 0.03757 48 2PX -0.23273 0.02737 0.05743 0.03184 -0.05171 49 2PY -0.03481 0.07142 -0.18617 -0.18323 -0.15600 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.88375 -1.31119 -0.00963 -1.11925 1.23394 52 3PX -1.45699 0.16483 0.40719 0.18340 -0.32790 53 3PY -0.24034 0.21418 -1.68584 -0.65043 -0.89274 54 3PZ 0.00001 0.00000 0.00002 0.00001 0.00001 55 4XX 0.00134 -0.01415 0.01557 -0.02461 0.01430 56 4YY -0.00279 0.01635 -0.01496 0.02502 -0.01885 57 4ZZ -0.00379 0.00008 -0.00020 0.00083 0.00061 58 4XY -0.00435 -0.01963 -0.04179 -0.00238 0.00206 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 0.01560 0.00153 -0.07991 0.02739 0.00517 62 2S 0.02096 0.00910 0.08340 -0.03201 -0.03561 63 2PX -0.04117 0.09498 -0.00991 0.22733 0.03669 64 2PY 0.05513 -0.11145 -0.21933 -0.00002 0.08413 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -1.02888 -0.28887 2.42311 -0.69868 0.64172 67 3PX -0.50028 0.43332 -0.25404 1.98805 -0.04541 68 3PY 0.92746 -0.56988 -1.09446 -0.08379 0.38092 69 3PZ -0.00001 0.00000 0.00002 -0.00001 -0.00001 70 4XX -0.02127 0.01187 -0.02125 0.01970 -0.01978 71 4YY 0.01319 -0.01380 0.01251 -0.01792 0.02686 72 4ZZ 0.00481 0.00025 0.00013 0.00013 -0.00270 73 4XY -0.02913 -0.00796 0.01079 0.02601 0.01799 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 0.06571 0.01485 0.01507 -0.07550 -0.02478 77 2S -0.12333 -0.03010 -0.04920 0.06681 0.05181 78 2PX -0.05342 0.07086 -0.17065 0.18957 -0.09618 79 2PY 0.12364 0.17923 0.02601 -0.00409 -0.10120 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.89483 -0.03671 0.07739 2.65871 0.48689 82 3PX 0.38025 0.38125 -1.48196 1.10367 -0.76957 83 3PY 0.47064 0.80749 -0.27695 -0.19111 -0.28672 84 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00001 85 4XX -0.01200 -0.00541 0.02122 -0.02019 -0.00090 86 4YY 0.02655 0.01653 -0.01876 0.01082 0.00557 87 4ZZ -0.00369 -0.00395 -0.00173 0.00322 -0.00007 88 4XY 0.01905 -0.00112 -0.02143 -0.02354 -0.02109 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 -0.00394 0.07402 -0.05995 -0.05055 -0.07022 92 2S 0.14170 0.00082 0.85087 -0.30594 -0.67975 93 8 H 1S -0.02649 -0.00112 -0.08417 -0.12566 0.01516 94 2S -0.54236 -0.30763 -0.47414 0.52089 -0.01824 95 9 H 1S 0.02800 -0.07983 0.00774 -0.10214 0.06854 96 2S 0.91535 0.07417 -0.10037 0.14208 0.18937 97 10 H 1S -0.03344 -0.05703 0.08971 0.00449 0.11311 98 2S -0.33702 0.39386 0.55645 -0.30692 -0.43252 99 11 H 1S -0.01096 0.03182 0.04786 0.08375 0.06933 100 2S 0.13814 -0.30609 -0.63724 0.17893 -0.31588 101 12 C 1S 0.01711 -0.06945 0.01184 0.03790 -0.08133 102 2S -0.02322 0.10401 -0.01967 0.00386 0.04591 103 2PX -0.13848 0.02870 0.00805 0.08933 0.03746 104 2PY -0.03556 0.18380 -0.09336 0.05905 0.26869 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.08260 1.79488 -0.50699 -1.16990 3.16878 107 3PX -1.25638 -0.77968 -0.19877 -0.55311 0.87791 108 3PY 0.01027 1.22406 -0.09742 0.53469 1.94608 109 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00001 110 4XX 0.00263 -0.01127 -0.00311 0.01871 0.00020 111 4YY -0.00101 -0.00117 0.00104 -0.01703 0.00481 112 4ZZ -0.00054 0.00276 0.00029 0.00377 -0.00575 113 4XY 0.01372 0.02583 0.00877 -0.02499 -0.03283 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.03638 0.04358 0.01057 -0.04755 -0.00509 117 2S -0.10054 0.58008 -0.11397 0.77356 1.03980 118 14 C 1S 0.00974 0.05342 -0.01111 -0.02227 0.04311 119 2S 0.01179 -0.04552 -0.02684 0.09334 0.03488 120 2PX 0.06517 -0.14952 -0.04774 0.12905 0.00414 121 2PY 0.13592 0.03813 -0.00400 0.01824 -0.12639 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.70143 -1.66132 0.21866 -0.29306 -1.54996 124 3PX -0.01995 -1.45583 0.28244 0.08499 -1.78024 125 3PY 0.78373 0.63668 -0.05577 -0.06090 0.32519 126 3PZ 0.00000 0.00001 0.00000 0.00000 0.00002 127 4XX -0.01476 0.00969 -0.00262 -0.01939 0.02279 128 4YY 0.01569 -0.00652 -0.00006 0.01062 -0.03150 129 4ZZ 0.00177 0.00445 -0.00396 0.00686 0.01184 130 4XY -0.00557 -0.02197 0.00788 0.00405 -0.02350 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 15 H 1S 0.04582 -0.02862 -0.00531 0.05362 -0.13204 134 2S -0.60191 0.18589 -0.04954 0.02900 0.49741 135 16 H 1S -0.05741 -0.03682 0.01214 -0.05524 0.01269 136 2S 0.42930 -0.62839 0.05152 0.15689 -0.74872 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.41982 0.44615 0.51672 0.52898 0.55213 1 1 C 1S 0.02577 -0.02969 0.00000 -0.06909 0.00004 2 2S -0.04429 0.14693 0.00000 0.15042 0.00008 3 2PX 0.28139 -0.14675 0.00000 0.28439 -0.00003 4 2PY 0.10397 0.16711 0.00000 0.07410 -0.00001 5 2PZ 0.00000 0.00000 0.37412 0.00000 0.07041 6 3S -0.57819 0.06655 -0.00002 0.66254 -0.00123 7 3PX 1.55933 0.20351 0.00000 1.83337 -0.00145 8 3PY 1.40821 1.77887 -0.00004 0.58266 -0.00028 9 3PZ -0.00002 -0.00002 -0.16401 -0.00002 0.01836 10 4XX 0.02236 -0.04591 0.00000 -0.07056 0.00001 11 4YY -0.01651 0.03456 0.00000 -0.00799 0.00004 12 4ZZ -0.00453 0.01387 0.00000 0.03690 -0.00002 13 4XY 0.02529 0.05381 0.00000 -0.03674 -0.00001 14 4XZ 0.00000 0.00000 0.00553 0.00000 0.00563 15 4YZ 0.00000 0.00000 0.00035 0.00000 0.00279 16 2 C 1S -0.02941 0.00957 0.00000 0.03116 -0.00004 17 2S 0.00048 -0.06540 0.00000 0.03131 0.00016 18 2PX 0.19188 0.26697 0.00001 0.18801 -0.00001 19 2PY -0.04194 -0.06716 0.00001 0.01202 0.00015 20 2PZ 0.00000 0.00000 0.41304 0.00000 -0.15226 21 3S 1.29043 0.53881 0.00002 -1.16416 0.00129 22 3PX 0.28093 -1.54721 0.00004 -0.34434 0.00040 23 3PY -0.13546 0.44219 0.00000 -1.27760 0.00101 24 3PZ 0.00000 0.00000 -0.33909 0.00001 0.06763 25 4XX -0.01474 0.04960 0.00000 0.01434 0.00003 26 4YY 0.02312 -0.03322 0.00000 -0.01237 -0.00001 27 4ZZ -0.00324 -0.01042 0.00000 0.00211 0.00001 28 4XY -0.00900 0.00773 0.00000 -0.04633 -0.00001 29 4XZ 0.00000 0.00000 0.00594 0.00000 -0.01196 30 4YZ 0.00000 0.00000 0.01278 0.00000 0.00692 31 3 C 1S 0.05519 -0.00117 0.00000 -0.01538 0.00003 32 2S -0.08126 0.04008 0.00000 0.11168 0.00008 33 2PX 0.11745 -0.28281 0.00000 -0.01588 -0.00002 34 2PY -0.07640 -0.14610 0.00001 0.16160 0.00001 35 2PZ 0.00000 0.00000 0.29660 0.00000 -0.40735 36 3S -1.09055 0.22310 -0.00002 1.18201 -0.00148 37 3PX 0.86236 -0.34890 0.00004 -0.40158 0.00069 38 3PY -0.39023 -0.18679 0.00001 0.71094 -0.00084 39 3PZ 0.00000 0.00001 -0.18427 -0.00001 0.36193 40 4XX 0.01200 0.03464 0.00000 0.02308 0.00001 41 4YY 0.00159 -0.03095 0.00000 0.01261 0.00000 42 4ZZ -0.00738 0.00240 0.00000 -0.00281 0.00000 43 4XY 0.00029 0.00433 0.00000 0.05660 0.00002 44 4XZ 0.00000 0.00000 -0.01194 0.00000 0.00455 45 4YZ 0.00000 0.00000 0.00736 0.00000 -0.01975 46 4 C 1S -0.04304 0.01723 0.00000 0.02509 -0.00004 47 2S 0.07799 0.00281 0.00000 0.13766 0.00013 48 2PX -0.16169 -0.01357 0.00000 -0.10282 -0.00012 49 2PY 0.09456 0.15278 0.00001 -0.10903 -0.00002 50 2PZ 0.00000 0.00000 0.30696 0.00000 -0.43614 51 3S 0.79540 -0.59911 0.00002 -1.57016 0.00128 52 3PX -0.83621 0.62670 -0.00002 1.05628 -0.00094 53 3PY -0.07423 -1.25772 0.00003 0.39386 -0.00018 54 3PZ 0.00001 0.00001 -0.22516 -0.00001 0.32818 55 4XX -0.01469 0.01162 0.00000 -0.03275 -0.00001 56 4YY 0.00196 -0.00673 0.00000 0.03542 0.00003 57 4ZZ 0.00631 -0.00031 0.00000 0.00627 0.00000 58 4XY -0.01126 -0.03716 0.00000 -0.00509 -0.00001 59 4XZ 0.00000 0.00000 -0.00742 0.00000 0.02733 60 4YZ 0.00000 0.00000 -0.00178 0.00000 0.00515 61 5 C 1S 0.04463 -0.02205 0.00000 -0.03066 0.00003 62 2S -0.09942 0.04280 0.00000 0.16651 0.00008 63 2PX 0.14057 0.25356 0.00000 -0.20362 -0.00001 64 2PY 0.07480 -0.15274 0.00001 -0.12923 -0.00002 65 2PZ 0.00000 0.00000 0.29683 0.00000 -0.38188 66 3S -0.74344 0.53241 -0.00002 1.26310 -0.00149 67 3PX -0.26545 0.47920 -0.00003 -0.10466 0.00040 68 3PY 0.33474 -0.68944 0.00003 -0.94443 0.00103 69 3PZ 0.00000 0.00001 -0.17528 0.00001 0.36828 70 4XX 0.01079 -0.01549 0.00000 0.05154 0.00002 71 4YY 0.00979 0.01686 0.00000 -0.02797 0.00000 72 4ZZ -0.01132 0.00265 0.00000 0.00540 0.00000 73 4XY -0.02891 -0.02383 0.00000 -0.02850 -0.00001 74 4XZ 0.00000 0.00000 -0.01194 0.00000 -0.01167 75 4YZ 0.00000 0.00000 -0.01170 0.00000 0.01514 76 6 C 1S -0.01489 0.01607 0.00000 0.05703 -0.00004 77 2S 0.08185 0.10499 0.00000 0.00101 0.00016 78 2PX -0.02888 -0.18576 0.00000 0.22273 0.00005 79 2PY 0.12957 -0.12647 0.00001 0.16278 -0.00016 80 2PZ -0.00001 0.00000 0.46321 -0.00001 0.02378 81 3S -0.70865 -1.30202 0.00002 -1.60403 0.00133 82 3PX 0.02946 1.00949 -0.00002 -1.05705 0.00075 83 3PY 1.26853 1.41383 -0.00004 1.08222 -0.00082 84 3PZ -0.00002 -0.00003 -0.39375 -0.00001 -0.12912 85 4XX -0.04163 -0.02197 0.00000 0.02561 0.00001 86 4YY 0.02885 0.01910 0.00000 0.00909 0.00000 87 4ZZ 0.00833 0.01266 0.00000 -0.01483 0.00001 88 4XY -0.00437 0.00045 0.00000 0.05223 0.00002 89 4XZ 0.00000 0.00000 0.01321 0.00000 0.00028 90 4YZ 0.00000 0.00000 -0.01096 0.00000 -0.01502 91 7 H 1S 0.00374 -0.03319 0.00000 -0.12598 -0.00011 92 2S -0.40989 -0.04928 0.00001 -0.49832 0.00057 93 8 H 1S 0.02473 -0.04469 0.00000 -0.16194 0.00000 94 2S -0.40903 0.09471 -0.00001 0.46482 -0.00036 95 9 H 1S -0.07096 -0.01203 0.00000 -0.14177 -0.00010 96 2S 0.51280 -0.15309 0.00001 -0.23873 0.00046 97 10 H 1S -0.00281 -0.01735 0.00000 -0.19354 0.00000 98 2S -0.04774 0.19927 0.00000 0.54909 -0.00036 99 11 H 1S -0.07329 0.02491 0.00000 -0.06905 -0.00010 100 2S -0.98704 -0.03609 0.00000 -0.56954 0.00059 101 12 C 1S -0.00125 0.02594 0.00000 0.01497 0.00000 102 2S 0.03160 0.03777 0.00000 -0.18271 0.00010 103 2PX 0.36865 -0.22916 0.00000 -0.38027 0.00000 104 2PY -0.00185 0.13237 0.00000 -0.08416 0.00001 105 2PZ 0.00000 0.00000 0.39279 0.00001 0.43509 106 3S -1.07272 0.23883 -0.00001 0.98701 -0.00059 107 3PX 2.81166 0.68514 0.00000 1.70585 -0.00048 108 3PY -0.95201 -0.70499 0.00000 -0.01258 -0.00011 109 3PZ -0.00002 0.00000 -0.31369 -0.00002 -0.37922 110 4XX -0.02361 0.05252 0.00000 -0.02022 0.00000 111 4YY 0.00353 -0.00870 0.00000 0.03347 0.00001 112 4ZZ 0.01191 -0.01268 0.00000 -0.02358 0.00000 113 4XY -0.01202 -0.04793 0.00000 -0.01145 0.00000 114 4XZ 0.00000 0.00000 -0.00796 0.00000 -0.02532 115 4YZ 0.00000 0.00000 0.02032 0.00000 0.02785 116 13 H 1S -0.00728 -0.10310 0.00000 0.19190 0.00001 117 2S 0.05911 -0.25317 0.00001 -0.04429 -0.00008 118 14 C 1S -0.02787 0.00603 0.00000 0.00006 0.00000 119 2S -0.03834 0.17806 0.00000 0.02598 0.00002 120 2PX 0.00356 0.33544 0.00001 0.02782 0.00000 121 2PY -0.12936 -0.11460 0.00000 -0.27984 0.00001 122 2PZ -0.00001 -0.00001 0.35862 0.00000 0.60720 123 3S 2.09972 0.20078 0.00000 0.63535 -0.00008 124 3PX 1.23083 -0.26591 -0.00001 0.07501 -0.00002 125 3PY -2.10819 0.03569 0.00000 0.07979 0.00020 126 3PZ -0.00001 0.00000 -0.29996 0.00000 -0.56049 127 4XX 0.01996 -0.00888 0.00000 0.04290 0.00001 128 4YY -0.01268 0.03139 0.00000 -0.03353 0.00000 129 4ZZ -0.00648 0.00724 0.00000 -0.00372 0.00000 130 4XY 0.03230 -0.02503 0.00000 -0.00703 0.00000 131 4XZ 0.00000 0.00000 0.01675 0.00000 0.02571 132 4YZ 0.00000 0.00000 -0.01985 0.00000 -0.02228 133 15 H 1S 0.07844 0.07366 0.00000 -0.20088 -0.00001 134 2S 1.29933 0.05685 0.00000 0.09792 -0.00016 135 16 H 1S 0.14899 -0.09233 0.00000 0.16989 0.00001 136 2S -0.12044 0.12826 0.00000 -0.06361 0.00002 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.55261 0.56281 0.57378 0.58646 0.59219 1 1 C 1S -0.08570 -0.00724 -0.00086 0.00566 0.00000 2 2S -0.15706 -0.12831 -0.50143 0.17151 0.00002 3 2PX 0.06660 -0.04963 -0.20899 -0.35522 -0.00001 4 2PY -0.02131 0.40401 -0.10293 0.16294 0.00000 5 2PZ 0.00004 0.00000 0.00000 0.00000 -0.08059 6 3S 2.54625 0.07391 -0.74511 -0.88341 -0.00005 7 3PX 3.10020 -0.60357 -1.37730 0.12034 0.00004 8 3PY 0.25707 3.31657 -0.67486 -0.14598 -0.00003 9 3PZ -0.00001 -0.00005 0.00002 0.00001 -0.09734 10 4XX -0.01168 -0.00292 -0.09706 0.01640 0.00000 11 4YY -0.07950 -0.04006 -0.07499 0.01050 0.00000 12 4ZZ 0.03136 0.00976 0.03776 0.00102 0.00000 13 4XY 0.01614 -0.03505 0.00258 -0.00774 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00468 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02510 16 2 C 1S 0.08442 -0.01884 -0.04202 -0.06721 0.00000 17 2S -0.33416 -0.12866 -0.40002 0.02699 0.00000 18 2PX 0.04147 -0.21055 0.15942 0.22183 0.00002 19 2PY -0.32588 0.13442 -0.10147 0.06597 -0.00002 20 2PZ -0.00006 -0.00001 0.00000 0.00003 -0.66463 21 3S -2.70601 0.48554 2.08896 1.00076 0.00003 22 3PX -0.55251 -2.75058 0.73788 0.42379 0.00003 23 3PY -2.20346 1.11239 1.08517 0.36749 0.00001 24 3PZ 0.00006 0.00000 -0.00002 -0.00005 0.77320 25 4XX -0.05138 -0.03193 -0.03466 -0.08224 0.00000 26 4YY 0.02881 -0.02274 -0.06308 -0.00862 0.00000 27 4ZZ -0.01715 0.01573 0.02619 0.03560 0.00000 28 4XY 0.02342 0.01063 -0.01011 0.00219 0.00000 29 4XZ -0.00001 0.00000 0.00000 0.00000 -0.02575 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03777 31 3 C 1S -0.07074 0.01847 0.04668 0.06811 0.00000 32 2S -0.16652 -0.11841 -0.39730 -0.15594 0.00000 33 2PX 0.04825 -0.04844 0.04449 0.39639 0.00001 34 2PY -0.01456 -0.14713 -0.15071 0.05554 -0.00001 35 2PZ -0.00019 -0.00001 0.00000 0.00001 -0.24728 36 3S 3.08230 -0.02911 -1.39160 -0.48713 -0.00001 37 3PX -1.20279 -2.27862 1.24203 0.53662 0.00005 38 3PY 1.96562 -2.04097 -0.68906 -0.21950 0.00003 39 3PZ 0.00015 0.00005 0.00000 0.00000 0.18192 40 4XX -0.01857 -0.01548 -0.03113 0.04643 0.00000 41 4YY -0.01314 0.02077 -0.03806 0.03410 0.00000 42 4ZZ 0.00816 -0.00815 0.00617 -0.04277 0.00000 43 4XY -0.03299 0.00570 -0.00144 -0.00354 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.04172 45 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00429 46 4 C 1S 0.07496 -0.00476 -0.06201 -0.01485 0.00000 47 2S -0.26041 -0.05183 -0.28166 -0.04804 0.00001 48 2PX 0.22769 0.07943 -0.03877 0.09504 0.00000 49 2PY 0.07851 -0.40310 0.06865 -0.35643 -0.00001 50 2PZ -0.00021 -0.00001 0.00000 -0.00001 0.21041 51 3S -2.66474 0.09549 1.95322 0.59675 0.00000 52 3PX 1.92214 0.42863 -1.31083 -0.68134 -0.00003 53 3PY 0.66198 -2.73748 0.00560 0.94169 0.00007 54 3PZ 0.00014 0.00005 0.00001 0.00000 -0.19284 55 4XX 0.02581 -0.00229 -0.05159 0.01285 0.00000 56 4YY -0.05246 -0.01551 -0.05340 -0.02030 0.00000 57 4ZZ -0.01081 0.00456 0.03399 0.00121 0.00000 58 4XY 0.01819 -0.00891 0.00117 0.00678 0.00000 59 4XZ 0.00001 0.00000 0.00000 0.00000 -0.01901 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01826 61 5 C 1S -0.06847 -0.01011 0.05746 -0.02556 0.00000 62 2S -0.17382 -0.02386 -0.42496 -0.00380 0.00000 63 2PX 0.00246 0.10436 0.03272 -0.33035 -0.00002 64 2PY 0.04847 -0.05551 0.17812 0.05728 0.00002 65 2PZ -0.00018 -0.00001 0.00000 -0.00002 0.46989 66 3S 3.10251 -0.04999 -1.41814 -0.56671 -0.00002 67 3PX -1.11660 2.95198 0.34596 -0.09472 -0.00003 68 3PY -2.02682 -1.11632 1.35511 0.37377 0.00000 69 3PZ 0.00021 0.00001 -0.00002 0.00001 -0.45417 70 4XX -0.03503 -0.00369 -0.02868 -0.07077 0.00000 71 4YY 0.00624 -0.02027 -0.02776 -0.00794 0.00000 72 4ZZ 0.00658 0.00863 -0.00013 0.02751 0.00000 73 4XY 0.01874 0.01810 -0.00003 0.02913 0.00000 74 4XZ -0.00001 0.00000 0.00000 0.00000 -0.01823 75 4YZ 0.00001 0.00000 0.00000 0.00000 -0.03378 76 6 C 1S 0.08076 0.01846 -0.05441 0.03421 0.00000 77 2S -0.32241 -0.06251 -0.42794 0.00743 0.00000 78 2PX -0.11538 0.19130 0.11484 -0.25881 -0.00001 79 2PY 0.30439 0.31878 0.04411 0.01821 0.00002 80 2PZ 0.00001 0.00000 0.00000 -0.00002 0.36978 81 3S -2.75513 -0.11941 2.35802 -0.05404 -0.00002 82 3PX -1.78716 2.29460 0.62189 0.06264 -0.00004 83 3PY 1.50873 1.93251 -1.20922 -0.39844 -0.00004 84 3PZ -0.00007 -0.00005 0.00001 0.00002 -0.32553 85 4XX -0.03051 0.00309 -0.05825 0.06986 0.00000 86 4YY 0.00360 0.01937 -0.06239 0.01121 0.00000 87 4ZZ -0.01418 -0.01040 0.03167 -0.02848 0.00000 88 4XY -0.04600 0.00810 0.01076 -0.00074 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.03100 90 4YZ -0.00001 0.00000 0.00000 0.00000 -0.01137 91 7 H 1S 0.22965 -0.07524 -0.20660 -0.10433 0.00000 92 2S -1.18671 0.00650 0.49801 0.13479 0.00000 93 8 H 1S 0.00557 0.03303 -0.03942 0.24417 0.00002 94 2S 0.74787 -0.10452 -0.59311 -0.35864 -0.00001 95 9 H 1S 0.21102 -0.01926 -0.23368 0.03600 0.00000 96 2S -0.94884 0.00853 0.49065 0.14092 0.00000 97 10 H 1S 0.01011 -0.03456 -0.01160 -0.03324 0.00001 98 2S 0.75277 0.04568 -0.65383 -0.17050 0.00000 99 11 H 1S 0.20657 0.04637 -0.22583 0.19811 0.00002 100 2S -1.23067 -0.08879 0.53352 0.13791 0.00000 101 12 C 1S 0.00718 -0.00815 0.01658 0.04669 0.00000 102 2S -0.19880 -0.05879 -0.24223 0.27239 0.00000 103 2PX 0.00822 -0.07016 -0.29463 -0.03643 0.00000 104 2PY -0.02828 0.06141 -0.07223 -0.02277 0.00000 105 2PZ 0.00022 0.00002 0.00000 0.00001 -0.31130 106 3S 1.26472 -0.36147 -0.13718 -0.67866 0.00000 107 3PX 0.97095 0.50273 -0.50809 0.60254 0.00004 108 3PY 0.33129 -1.24068 0.01733 -0.22779 0.00001 109 3PZ -0.00020 -0.00001 0.00001 -0.00003 0.46281 110 4XX 0.00740 -0.03897 -0.01356 0.08796 0.00000 111 4YY -0.01915 -0.00477 -0.01927 0.04930 0.00000 112 4ZZ -0.00214 0.01140 -0.00330 -0.03882 0.00000 113 4XY -0.00170 0.04864 -0.01134 -0.02833 0.00000 114 4XZ -0.00001 0.00000 0.00000 0.00000 -0.01241 115 4YZ 0.00001 0.00000 0.00000 0.00000 -0.00859 116 13 H 1S -0.01417 0.00848 -0.02186 0.12367 0.00000 117 2S 0.24273 -0.80489 -0.08212 0.07160 0.00001 118 14 C 1S -0.00704 0.01654 -0.00097 -0.01586 0.00000 119 2S -0.03977 -0.08252 -0.07257 0.37930 0.00002 120 2PX 0.02248 -0.14389 -0.00483 0.30015 0.00002 121 2PY -0.03090 0.13445 -0.11562 -0.18117 -0.00001 122 2PZ 0.00028 0.00004 0.00000 -0.00002 0.34323 123 3S 0.10685 0.73706 -0.03515 0.13824 0.00000 124 3PX -0.02843 0.70852 -0.13243 -0.01051 -0.00002 125 3PY -0.36350 -0.61560 0.68812 -0.10741 -0.00001 126 3PZ -0.00026 -0.00005 0.00001 0.00003 -0.46479 127 4XX -0.01740 0.01580 -0.00195 0.00580 0.00000 128 4YY -0.00426 0.02491 -0.01831 0.04195 0.00000 129 4ZZ 0.00490 -0.01781 0.00395 0.00282 0.00000 130 4XY 0.00952 -0.00367 -0.01312 0.00436 0.00000 131 4XZ 0.00001 0.00000 0.00000 0.00000 -0.01160 132 4YZ -0.00001 0.00000 0.00000 0.00000 0.00302 133 15 H 1S 0.00371 0.13020 -0.13916 0.09240 0.00000 134 2S 0.32758 0.25344 -0.41959 0.04087 0.00001 135 16 H 1S -0.01973 0.07264 -0.03058 0.02317 0.00000 136 2S -0.04955 0.13440 0.06466 0.10127 0.00000 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.59857 0.61594 0.61693 0.61959 0.63513 1 1 C 1S 0.03804 0.00000 0.01350 0.00568 -0.00729 2 2S -0.19912 -0.00004 0.32534 -0.05022 0.18537 3 2PX -0.05117 0.00000 0.08873 0.29223 -0.16805 4 2PY 0.01406 0.00000 0.05824 -0.10358 -0.40647 5 2PZ 0.00000 0.15445 0.00001 0.00000 0.00000 6 3S 0.98679 0.00000 -0.01838 0.28572 -0.14118 7 3PX 0.48353 -0.00002 0.06913 -0.08207 -0.20379 8 3PY 0.20106 0.00000 -0.01105 0.04914 1.02060 9 3PZ -0.00001 0.05185 0.00001 0.00000 -0.00001 10 4XX 0.00668 -0.00001 0.06244 -0.00230 0.01860 11 4YY 0.07274 -0.00001 0.05541 0.00678 0.01558 12 4ZZ -0.03842 0.00000 -0.02605 -0.00529 -0.00233 13 4XY -0.01483 0.00000 -0.00820 0.02661 -0.00573 14 4XZ 0.00000 0.00864 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.01477 0.00000 0.00000 0.00000 16 2 C 1S -0.01784 0.00000 0.02976 0.02417 0.03643 17 2S -0.14357 0.00001 -0.02933 0.27205 0.28881 18 2PX -0.31592 0.00004 -0.33156 0.27578 -0.09196 19 2PY 0.20740 0.00000 0.04809 -0.01322 -0.03464 20 2PZ -0.00002 0.18483 0.00002 0.00000 0.00000 21 3S -0.48438 0.00002 -0.16069 -0.46328 -0.09387 22 3PX 0.11870 -0.00003 0.26551 -0.37314 -0.25171 23 3PY -0.75793 0.00003 -0.30413 -0.13760 0.33414 24 3PZ 0.00003 -0.36018 -0.00004 0.00000 -0.00001 25 4XX -0.04665 0.00000 0.04424 0.05141 0.06834 26 4YY -0.05956 0.00000 0.00421 0.05029 0.08270 27 4ZZ 0.03529 0.00000 -0.02035 -0.02587 -0.04449 28 4XY 0.00281 0.00000 0.00282 -0.01606 0.00365 29 4XZ 0.00000 -0.01613 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00037 0.00000 0.00000 0.00000 31 3 C 1S -0.05167 0.00000 -0.03915 0.03704 0.01160 32 2S -0.14105 0.00004 -0.37212 0.18448 0.21803 33 2PX 0.23149 0.00003 -0.31222 -0.17572 -0.20447 34 2PY 0.33873 0.00002 -0.27944 -0.18372 -0.12163 35 2PZ -0.00002 -0.53390 -0.00005 0.00001 -0.00001 36 3S 0.95542 -0.00008 0.66651 0.30435 -0.47842 37 3PX -0.66128 -0.00002 0.23064 0.15945 -0.06817 38 3PY 0.05295 -0.00004 0.45520 0.43199 -0.22272 39 3PZ 0.00001 0.63493 0.00006 -0.00002 0.00002 40 4XX -0.04033 0.00001 -0.09860 0.06159 0.01375 41 4YY -0.06977 0.00001 -0.05359 0.07955 0.05119 42 4ZZ 0.04116 0.00000 0.04299 -0.04380 -0.01713 43 4XY 0.01601 0.00000 0.01250 0.03949 -0.02421 44 4XZ 0.00000 0.00598 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.03785 0.00000 0.00000 0.00000 46 4 C 1S 0.06825 0.00000 -0.04939 -0.01706 0.00156 47 2S -0.28511 0.00005 -0.46037 -0.09832 -0.04230 48 2PX 0.18537 0.00000 -0.04680 0.03957 0.07517 49 2PY -0.01609 -0.00002 0.15475 -0.51101 -0.17697 50 2PZ 0.00000 -0.40607 -0.00004 0.00001 0.00001 51 3S -0.27686 -0.00001 0.10469 -0.16422 0.15747 52 3PX 0.58785 -0.00004 0.34099 0.14746 -0.11705 53 3PY 0.20452 0.00002 -0.15214 0.82919 -0.34304 54 3PZ -0.00001 0.45124 0.00005 -0.00001 0.00000 55 4XX -0.01940 0.00001 -0.11341 -0.03611 0.01638 56 4YY 0.07125 0.00001 -0.11624 -0.04288 -0.01106 57 4ZZ -0.03486 -0.00001 0.06765 0.02611 -0.00469 58 4XY -0.01988 0.00000 0.01187 -0.03284 -0.01059 59 4XZ 0.00000 0.02344 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.03106 0.00001 0.00000 0.00000 61 5 C 1S -0.06315 0.00000 -0.00885 -0.06380 -0.00021 62 2S -0.13359 0.00003 -0.22334 -0.27403 -0.30926 63 2PX 0.26632 0.00005 -0.43779 -0.13499 0.33092 64 2PY -0.24971 -0.00002 0.20523 -0.02774 -0.00954 65 2PZ 0.00002 0.32741 0.00004 -0.00001 0.00001 66 3S 0.92280 -0.00007 0.62725 0.48440 0.08009 67 3PX -0.62568 -0.00004 0.43643 -0.14191 0.25507 68 3PY -0.29152 0.00004 -0.40212 -0.13890 0.00509 69 3PZ -0.00001 -0.40384 -0.00004 0.00001 -0.00002 70 4XX -0.04956 0.00000 -0.02954 -0.10020 -0.02448 71 4YY -0.08333 0.00000 -0.02013 -0.09082 -0.04957 72 4ZZ 0.05087 0.00000 0.00981 0.06401 0.01168 73 4XY -0.00108 0.00000 -0.03542 -0.00808 0.01901 74 4XZ 0.00000 -0.02805 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00601 0.00000 0.00000 0.00000 76 6 C 1S -0.00923 0.00000 0.03411 0.01273 -0.04927 77 2S -0.13385 -0.00001 0.14924 -0.25779 -0.25586 78 2PX -0.30731 0.00002 -0.12925 -0.32641 0.03966 79 2PY -0.27972 0.00001 -0.05967 -0.16064 0.03475 80 2PZ 0.00002 0.41430 0.00004 0.00000 -0.00001 81 3S -0.70944 0.00005 -0.37560 -0.01448 0.38690 82 3PX -0.07930 0.00001 -0.05466 0.07308 0.53380 83 3PY 0.82386 -0.00003 0.21547 0.32683 0.23408 84 3PZ -0.00002 -0.43187 -0.00005 -0.00001 0.00001 85 4XX -0.03308 -0.00001 0.05873 -0.00191 -0.08127 86 4YY -0.05732 0.00000 0.03627 -0.03738 -0.07745 87 4ZZ 0.03128 0.00000 -0.02878 0.00340 0.04749 88 4XY 0.00711 0.00000 0.01204 0.01548 -0.01395 89 4XZ 0.00000 0.02288 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.02192 0.00000 0.00000 0.00000 91 7 H 1S -0.24410 -0.00001 0.06154 0.10361 0.31171 92 2S -0.23686 0.00001 -0.09333 -0.03152 0.06235 93 8 H 1S -0.30577 0.00003 -0.28087 0.16142 0.16911 94 2S 0.27260 -0.00001 0.07154 0.13338 -0.07386 95 9 H 1S 0.04429 0.00004 -0.38136 -0.16572 0.05100 96 2S -0.27942 0.00002 -0.13090 -0.07413 0.02441 97 10 H 1S -0.34727 0.00001 -0.11163 -0.37595 -0.06501 98 2S 0.30262 -0.00001 0.08059 0.12330 -0.10282 99 11 H 1S -0.22736 -0.00001 0.12232 -0.09746 -0.23741 100 2S -0.25193 0.00001 -0.05608 -0.12074 0.04464 101 12 C 1S -0.00270 0.00000 -0.00159 -0.03516 0.03633 102 2S 0.09491 -0.00003 0.29023 -0.21025 0.38221 103 2PX 0.10112 -0.00001 0.10349 0.12879 -0.13236 104 2PY 0.05206 -0.00001 0.05803 0.01033 -0.00226 105 2PZ -0.00001 0.18159 0.00002 0.00000 0.00001 106 3S -0.16758 0.00005 -0.47534 0.57307 -0.90673 107 3PX 0.21991 -0.00002 0.11365 -0.30412 0.19038 108 3PY -0.11919 0.00000 -0.06126 0.15413 -0.28783 109 3PZ 0.00001 -0.35536 -0.00004 0.00000 -0.00001 110 4XX -0.00378 0.00000 0.01444 -0.04700 0.05794 111 4YY 0.01819 -0.00001 0.04057 -0.06333 0.09201 112 4ZZ -0.00027 0.00000 -0.00787 0.03636 -0.04335 113 4XY -0.01051 0.00000 0.00801 -0.02192 0.03586 114 4XZ 0.00000 0.02208 0.00000 0.00000 0.00000 115 4YZ 0.00000 -0.01581 0.00000 0.00000 0.00000 116 13 H 1S 0.02809 -0.00002 0.10741 -0.25828 0.40625 117 2S 0.02272 -0.00001 0.04535 0.05917 -0.11710 118 14 C 1S 0.00138 0.00000 0.00534 -0.00287 0.01903 119 2S 0.03097 -0.00002 0.15804 -0.26335 0.26624 120 2PX 0.02241 -0.00001 0.00925 -0.04989 -0.05696 121 2PY -0.04746 0.00000 0.01171 0.12554 -0.15784 122 2PZ 0.00001 -0.57320 -0.00006 0.00000 0.00000 123 3S 0.12472 0.00001 -0.10537 0.04559 -0.10573 124 3PX 0.09425 -0.00001 0.13278 -0.25808 0.46136 125 3PY -0.18574 0.00002 -0.19684 -0.07190 0.16584 126 3PZ -0.00001 0.72264 0.00007 0.00000 -0.00001 127 4XX 0.01102 0.00000 0.02932 -0.04564 0.08367 128 4YY 0.00007 0.00000 0.01773 -0.02630 0.02255 129 4ZZ -0.00518 0.00000 -0.01101 0.01620 -0.03747 130 4XY 0.00799 0.00000 0.00406 -0.00892 0.02034 131 4XZ 0.00000 -0.00711 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00193 0.00000 0.00000 0.00000 133 15 H 1S 0.04619 -0.00001 0.07364 -0.04646 0.06152 134 2S 0.16172 -0.00001 0.13671 0.04558 -0.05233 135 16 H 1S 0.04869 -0.00001 0.10028 -0.16995 0.31530 136 2S -0.03893 0.00000 0.00719 -0.12905 0.13261 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.65296 0.68390 0.69004 0.72287 0.77591 1 1 C 1S 0.00000 0.00000 0.01045 0.00000 0.00000 2 2S -0.00001 -0.00001 0.20631 0.00000 0.00000 3 2PX 0.00000 0.00001 -0.16467 0.00001 0.00000 4 2PY 0.00001 0.00000 0.11421 0.00000 -0.00001 5 2PZ -0.02865 0.30997 0.00001 0.48422 -0.81673 6 3S 0.00001 -0.00001 -0.10587 0.00000 0.00000 7 3PX -0.00001 -0.00001 0.47897 -0.00001 -0.00001 8 3PY -0.00002 -0.00003 0.76411 0.00000 0.00001 9 3PZ 0.07668 -0.34394 -0.00002 -0.86148 1.91453 10 4XX 0.00000 0.00000 0.04712 0.00000 0.00000 11 4YY 0.00000 0.00000 0.03328 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.02140 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00648 0.00000 0.00000 14 4XZ -0.02352 -0.00769 0.00000 0.02798 0.01909 15 4YZ -0.01304 0.01912 0.00000 -0.01014 0.00822 16 2 C 1S 0.00000 0.00000 -0.00047 0.00000 0.00000 17 2S 0.00000 0.00000 0.12667 0.00000 0.00000 18 2PX 0.00000 0.00000 -0.18718 0.00000 0.00000 19 2PY 0.00000 -0.00001 0.15640 0.00000 0.00000 20 2PZ 0.01527 -0.45184 -0.00002 0.38213 0.36253 21 3S 0.00000 0.00001 -0.41147 0.00001 0.00000 22 3PX 0.00000 0.00003 -0.61656 -0.00001 0.00000 23 3PY 0.00000 0.00001 -0.06927 0.00000 -0.00001 24 3PZ -0.22642 0.67222 0.00003 -0.52982 -1.19244 25 4XX 0.00000 0.00000 -0.00648 0.00000 0.00000 26 4YY 0.00000 0.00000 0.03000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.00724 0.00000 0.00000 28 4XY 0.00000 0.00000 0.02826 0.00000 0.00000 29 4XZ -0.00561 -0.00556 0.00000 -0.02854 0.00906 30 4YZ -0.00272 -0.01507 0.00000 0.00273 0.01505 31 3 C 1S 0.00000 0.00000 -0.00284 0.00000 0.00000 32 2S 0.00000 0.00000 -0.05461 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.04088 0.00000 0.00000 34 2PY -0.00001 0.00000 -0.06172 -0.00001 0.00000 35 2PZ -0.49636 0.01489 0.00000 -0.49209 -0.23603 36 3S -0.00001 -0.00001 0.10851 0.00001 -0.00001 37 3PX 0.00000 0.00002 -0.69271 0.00001 0.00001 38 3PY 0.00001 0.00001 -0.44515 0.00002 0.00001 39 3PZ 0.85142 0.01007 0.00001 0.95745 0.83328 40 4XX 0.00000 0.00000 -0.01075 0.00000 0.00000 41 4YY 0.00000 0.00000 -0.00238 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00064 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.02210 0.00000 0.00000 44 4XZ 0.01028 0.01126 0.00000 0.01201 -0.00334 45 4YZ 0.00928 0.01342 0.00000 -0.02200 0.01323 46 4 C 1S 0.00000 0.00000 -0.00420 0.00000 0.00000 47 2S 0.00000 0.00000 -0.05267 0.00000 0.00000 48 2PX 0.00000 0.00000 0.03048 0.00000 0.00000 49 2PY 0.00001 0.00001 -0.02856 0.00000 0.00000 50 2PZ 0.55353 0.43191 0.00002 0.26552 0.29445 51 3S 0.00000 0.00000 0.00046 0.00000 0.00001 52 3PX -0.00001 -0.00001 0.13639 0.00000 -0.00001 53 3PY -0.00002 0.00001 -0.85672 0.00000 -0.00001 54 3PZ -0.82252 -0.81762 -0.00002 -0.68154 -0.85041 55 4XX 0.00000 0.00000 -0.01177 0.00000 0.00000 56 4YY 0.00000 0.00000 -0.00630 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00391 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00469 0.00000 0.00000 59 4XZ -0.03066 -0.00371 0.00000 0.01816 -0.01159 60 4YZ 0.01550 -0.01271 0.00000 0.00498 -0.00139 61 5 C 1S 0.00000 0.00000 0.00353 0.00000 0.00000 62 2S 0.00001 0.00000 -0.05367 0.00000 0.00000 63 2PX 0.00000 -0.00001 0.10445 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00689 0.00000 -0.00001 65 2PZ 0.27587 -0.60439 -0.00002 -0.26321 -0.26752 66 3S -0.00002 -0.00001 0.27925 0.00001 -0.00001 67 3PX 0.00001 -0.00001 0.62777 -0.00001 0.00001 68 3PY 0.00000 0.00003 -0.39067 0.00001 0.00002 69 3PZ -0.34523 1.11216 0.00005 0.49409 0.90411 70 4XX 0.00000 0.00000 0.01493 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.01413 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.00493 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00108 0.00000 0.00000 74 4XZ 0.02120 0.00390 0.00000 0.00597 0.00186 75 4YZ -0.03086 0.00730 0.00000 0.02042 -0.01326 76 6 C 1S 0.00000 0.00000 -0.00070 0.00000 0.00000 77 2S 0.00000 0.00000 0.00439 0.00000 0.00000 78 2PX 0.00000 0.00000 0.14039 0.00000 0.00000 79 2PY -0.00001 0.00000 0.04231 0.00000 0.00001 80 2PZ -0.56519 0.34665 0.00002 -0.01818 0.42590 81 3S 0.00002 0.00001 -0.13334 -0.00002 0.00001 82 3PX 0.00001 -0.00001 0.23079 -0.00001 0.00000 83 3PY 0.00001 -0.00004 0.72901 0.00000 -0.00003 84 3PZ 0.76501 -0.62486 -0.00004 0.12790 -1.30282 85 4XX 0.00000 0.00000 -0.00996 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00156 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00541 0.00000 0.00000 88 4XY 0.00000 0.00000 0.01273 0.00000 0.00000 89 4XZ 0.00162 -0.01057 0.00000 -0.02515 0.01254 90 4YZ 0.01641 -0.01828 0.00000 0.00821 -0.01629 91 7 H 1S 0.00000 0.00000 0.14316 0.00000 0.00000 92 2S 0.00001 0.00000 -0.17083 0.00000 0.00001 93 8 H 1S 0.00000 0.00000 0.02610 0.00000 0.00000 94 2S 0.00000 0.00000 -0.04310 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 -0.02251 0.00000 0.00000 96 2S 0.00000 0.00000 0.03528 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 -0.02228 0.00000 0.00000 98 2S 0.00000 0.00000 0.06836 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 -0.04129 0.00000 0.00000 100 2S 0.00000 0.00001 -0.21486 0.00000 0.00001 101 12 C 1S 0.00000 0.00000 0.05929 0.00000 0.00000 102 2S -0.00001 0.00001 -0.26581 0.00000 0.00000 103 2PX 0.00000 -0.00001 0.41223 0.00000 0.00000 104 2PY 0.00000 0.00001 -0.36338 0.00000 0.00000 105 2PZ 0.46904 0.26255 0.00001 -0.62673 0.00588 106 3S 0.00002 -0.00002 0.33748 0.00000 -0.00002 107 3PX -0.00002 0.00001 0.07074 0.00001 -0.00001 108 3PY 0.00000 -0.00001 0.11166 0.00000 -0.00001 109 3PZ -0.66560 -0.37347 -0.00002 1.18839 -0.48686 110 4XX 0.00000 0.00000 0.04917 0.00000 0.00000 111 4YY 0.00000 0.00000 0.05097 0.00000 0.00000 112 4ZZ 0.00000 0.00000 -0.05577 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.05203 0.00000 0.00000 114 4XZ 0.00867 0.02361 0.00000 -0.01929 0.00220 115 4YZ 0.02706 -0.02421 0.00000 -0.01593 0.01863 116 13 H 1S -0.00001 0.00000 0.19285 0.00000 0.00000 117 2S 0.00000 0.00000 -0.10332 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 -0.08877 0.00000 0.00000 119 2S -0.00001 0.00002 -0.29770 0.00000 -0.00001 120 2PX 0.00000 -0.00002 0.37990 0.00000 0.00000 121 2PY 0.00001 0.00001 -0.36005 0.00000 0.00000 122 2PZ -0.07989 -0.39558 -0.00002 0.19526 0.05531 123 3S 0.00000 -0.00005 1.22140 0.00000 0.00001 124 3PX -0.00001 0.00002 -0.38886 -0.00001 0.00001 125 3PY 0.00000 -0.00002 0.36210 0.00000 0.00001 126 3PZ 0.23982 0.57410 0.00003 -0.54646 0.06406 127 4XX 0.00000 0.00001 -0.12647 0.00000 0.00000 128 4YY 0.00000 0.00001 -0.13638 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.09330 0.00000 0.00000 130 4XY 0.00000 0.00000 0.04068 0.00000 0.00000 131 4XZ 0.02269 -0.01408 0.00000 -0.01558 0.00788 132 4YZ -0.00503 -0.00354 0.00000 -0.00780 0.02232 133 15 H 1S 0.00000 0.00002 -0.50445 0.00000 0.00000 134 2S 0.00000 0.00001 -0.05567 0.00000 -0.00001 135 16 H 1S -0.00001 0.00002 -0.41849 0.00000 0.00000 136 2S 0.00000 0.00000 -0.14647 0.00000 0.00000 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.82295 0.83239 0.83980 0.85198 0.87925 1 1 C 1S -0.01192 0.00251 0.00364 0.00488 0.00372 2 2S -0.00474 0.08123 -0.07269 0.07750 0.00761 3 2PX 0.17927 0.14073 0.03671 0.05166 -0.27934 4 2PY -0.00087 0.27712 0.01054 0.17287 0.10819 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.80994 -0.82968 0.83910 -0.45578 -0.04742 7 3PX -2.09047 -1.50976 -0.30755 -0.35405 3.17603 8 3PY -0.48115 -1.59592 -0.19214 -1.36130 -1.13009 9 3PZ 0.00002 0.00002 0.00001 0.00001 0.00000 10 4XX -0.09607 -0.03049 -0.00586 0.01583 -0.00845 11 4YY -0.00784 0.01051 0.00101 -0.00790 0.02111 12 4ZZ 0.04201 0.01052 -0.00031 -0.00114 0.00022 13 4XY -0.02703 0.04817 -0.00637 -0.01472 0.00285 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 -0.00229 -0.03607 -0.01244 -0.00410 0.01449 17 2S -0.04543 0.20009 0.02697 0.29267 0.19274 18 2PX -0.13976 -0.34124 -0.03045 -0.09986 0.03584 19 2PY -0.22850 -0.73598 -0.00398 -0.17204 0.26556 20 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 21 3S 1.81556 0.55237 -1.00472 -1.18354 -2.64122 22 3PX 0.93020 1.76566 -0.14681 0.39131 -0.34509 23 3PY 1.63413 2.81825 -0.57080 -0.00672 -2.01216 24 3PZ -0.00003 -0.00004 0.00001 0.00000 0.00003 25 4XX 0.03507 0.06216 -0.02521 0.01208 -0.02360 26 4YY 0.01134 -0.04621 -0.03854 -0.02226 0.02066 27 4ZZ -0.00806 0.04178 0.03488 0.03167 0.00387 28 4XY -0.00711 -0.00590 -0.05706 -0.03434 0.04542 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 0.00478 0.01953 -0.01459 -0.03142 -0.00260 32 2S 0.02691 -0.00316 0.02952 0.24484 0.08182 33 2PX -0.21282 -0.33094 0.28578 0.27022 0.13562 34 2PY 0.19079 0.29456 -0.42131 -0.48051 -0.12492 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S -1.80399 -1.49030 1.60928 -0.28460 0.75497 37 3PX 1.36850 1.69765 -1.41007 -0.62090 -1.07590 38 3PY -1.20576 -1.39201 2.30243 1.46434 0.60809 39 3PZ 0.00001 0.00001 -0.00003 -0.00002 0.00000 40 4XX -0.02795 -0.06343 -0.01227 0.00965 0.04288 41 4YY -0.01699 0.03678 0.07634 -0.02336 -0.00459 42 4ZZ 0.01165 -0.00657 -0.00352 0.04893 -0.00045 43 4XY -0.02149 -0.02561 0.02453 0.09946 -0.00077 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 0.00650 0.01329 0.03779 0.00072 -0.01101 47 2S -0.05057 -0.07584 -0.06246 -0.03448 0.07788 48 2PX 0.16776 -0.05512 -0.88675 0.07487 0.10074 49 2PY 0.06064 -0.07480 -0.14699 -0.08829 0.05200 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 1.60352 0.61989 -2.02478 0.43689 -0.67923 52 3PX -1.67954 -0.16714 3.82054 -0.50670 0.36646 53 3PY -0.37631 -0.05536 0.64142 0.73404 -0.14569 54 3PZ 0.00001 0.00000 -0.00003 -0.00001 0.00000 55 4XX 0.08081 0.03551 0.05765 0.02467 -0.06857 56 4YY -0.00195 -0.00444 -0.09414 -0.01638 0.03043 57 4ZZ -0.03102 -0.02286 -0.02639 -0.00398 0.03012 58 4XY 0.00345 0.04698 0.01959 -0.06738 -0.01951 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 0.01606 -0.01908 -0.00528 0.03103 -0.00370 62 2S 0.05038 -0.01860 0.00932 -0.28797 0.01331 63 2PX -0.22181 0.13058 0.07449 -0.09515 0.13786 64 2PY -0.42268 0.17858 0.33394 -0.67728 0.18426 65 2PZ 0.00001 0.00000 -0.00001 0.00001 0.00000 66 3S -2.31397 -0.02522 1.36694 -0.26860 1.28285 67 3PX 1.43572 -0.27271 -0.18092 0.21758 -0.76450 68 3PY 2.39199 -0.53584 -2.03267 2.42670 -0.90209 69 3PZ -0.00004 0.00001 0.00003 -0.00004 0.00002 70 4XX -0.06349 0.00976 -0.00794 -0.07423 0.04498 71 4YY 0.00858 -0.03595 0.06671 0.05523 -0.03016 72 4ZZ 0.00936 0.01993 -0.01036 -0.04255 0.00626 73 4XY -0.00521 -0.01029 -0.05250 0.05964 -0.00648 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 -0.02264 0.01655 -0.02021 0.00096 0.01093 77 2S 0.04604 -0.09936 0.02692 -0.21767 -0.10264 78 2PX -0.46295 0.12227 -0.12592 0.02941 0.27439 79 2PY 0.44007 -0.08762 0.10743 0.06815 -0.18510 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 2.24256 1.30536 -0.55883 1.73571 -0.41782 82 3PX 2.41171 -0.46887 0.15637 0.19204 -1.89800 83 3PY -2.17101 -0.19783 0.03510 -1.07505 0.90090 84 3PZ 0.00002 0.00001 0.00000 0.00002 -0.00001 85 4XX 0.05645 -0.03251 -0.04192 0.01761 -0.01511 86 4YY -0.01155 0.06910 -0.01791 0.02826 -0.01447 87 4ZZ 0.01539 -0.02928 0.04025 -0.03550 -0.00210 88 4XY 0.05135 0.00488 0.06433 -0.03629 0.00748 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 -0.03743 -0.40003 -0.14449 -0.11147 0.17524 92 2S 0.80618 2.15937 0.07750 0.42056 -1.06461 93 8 H 1S 0.06960 0.25140 -0.18182 -0.38457 -0.06621 94 2S -0.79953 -1.24585 1.41047 1.45470 0.56806 95 9 H 1S 0.08382 0.14117 0.45883 -0.00206 -0.19960 96 2S 0.50940 -0.20922 -2.41852 0.14214 0.22586 97 10 H 1S 0.17415 -0.21323 -0.08801 0.39666 -0.14811 98 2S -1.33393 0.58666 0.94749 -1.82665 0.62743 99 11 H 1S -0.25626 0.12896 -0.23942 0.04289 0.08377 100 2S 1.72309 -0.43190 0.47893 0.12822 -1.14245 101 12 C 1S -0.00549 -0.00965 0.00392 -0.00743 -0.02684 102 2S -0.06128 0.33174 0.16148 0.24409 0.19783 103 2PX -0.07402 0.02236 0.05602 0.01513 -0.28994 104 2PY -0.16739 -0.36738 -0.06444 -0.32782 -0.70985 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.83112 -1.27577 -0.46452 -0.56249 1.23338 107 3PX 0.11033 -0.72493 -0.40269 -0.43285 1.67051 108 3PY 0.63703 0.93499 0.25569 0.97704 2.98728 109 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00002 110 4XX -0.08143 0.02149 -0.00718 0.04146 0.04818 111 4YY 0.05293 -0.00951 0.03548 -0.02341 -0.02750 112 4ZZ 0.01088 0.03507 0.00055 0.02398 0.03402 113 4XY -0.02401 -0.01978 -0.01170 -0.00831 -0.02109 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.11088 -0.18170 0.03225 -0.17889 -0.40986 117 2S 0.24748 0.80130 0.08402 0.79561 2.14618 118 14 C 1S -0.00813 0.00333 -0.00443 -0.00002 0.01306 119 2S 0.07419 0.01611 0.11013 0.04232 0.04905 120 2PX 0.41399 -0.05717 0.12453 -0.16173 0.38214 121 2PY 0.48649 -0.18758 0.15139 -0.25144 0.48967 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.10905 -0.50398 -0.32117 -0.57312 -0.92197 124 3PX -0.99769 0.00406 -0.34445 0.17213 -1.63722 125 3PY -1.15975 0.45851 -0.17683 0.58412 -1.53795 126 3PZ 0.00001 0.00000 0.00001 0.00000 0.00001 127 4XX 0.06883 -0.01809 0.02348 -0.04723 0.00459 128 4YY -0.08308 0.02122 -0.01945 0.04184 0.00939 129 4ZZ 0.02565 -0.00287 0.00875 0.00310 -0.01500 130 4XY 0.01432 0.01751 0.00410 0.00935 0.03106 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 15 H 1S -0.33923 0.06686 -0.12043 0.13883 -0.07113 134 2S 1.03257 -0.27474 0.22861 -0.45312 1.24608 135 16 H 1S 0.23826 0.02748 0.03713 -0.07843 0.32532 136 2S -1.02585 0.14539 -0.24269 0.41070 -1.26307 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.88603 0.91156 0.93981 0.94386 0.96469 1 1 C 1S -0.00722 0.00124 -0.01220 -0.01229 0.00865 2 2S 0.04642 0.29190 -0.59545 -0.47177 0.22453 3 2PX -0.16551 -0.17272 0.10042 0.04037 -0.02359 4 2PY -0.13363 -0.06361 0.10227 0.04129 -0.31389 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S 0.40615 -0.69640 2.05444 2.25563 -0.28296 7 3PX 0.73791 2.28130 -0.24850 -0.13817 -0.90064 8 3PY 1.13452 0.57545 -0.14720 -1.18715 2.46353 9 3PZ -0.00002 -0.00002 0.00000 0.00001 -0.00004 10 4XX -0.01726 -0.00945 -0.05117 -0.04830 -0.02073 11 4YY 0.03527 0.05518 -0.03763 -0.00918 0.06995 12 4ZZ -0.00394 -0.00859 0.00965 0.00083 -0.01995 13 4XY 0.02923 -0.02044 -0.01894 0.00100 0.01237 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 -0.02010 0.00564 -0.00031 -0.00620 0.00463 17 2S 0.01796 0.13301 0.10740 -0.70154 0.33137 18 2PX -0.02732 0.10047 -0.19392 -0.20870 0.09417 19 2PY -0.22568 0.27693 0.11474 0.29698 -0.18436 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.43224 -0.86923 -0.40781 2.15597 -0.11037 22 3PX 0.14940 -0.46629 0.63585 2.07614 -1.44907 23 3PY 0.52849 -1.06090 -0.16481 -1.35005 1.09549 24 3PZ -0.00001 0.00002 0.00000 0.00001 -0.00001 25 4XX 0.05481 -0.00885 0.01000 -0.02238 0.00327 26 4YY -0.09708 0.04569 0.01292 -0.08508 0.06884 27 4ZZ 0.03331 -0.02686 -0.00720 -0.00055 -0.00484 28 4XY -0.05245 0.02807 0.03617 0.02513 -0.04384 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 -0.00050 0.00634 0.00789 -0.00697 -0.00136 32 2S 0.09598 -0.49552 0.55857 -0.40774 -0.13252 33 2PX 0.03232 -0.15180 -0.01377 -0.49894 0.35181 34 2PY -0.16243 0.38369 0.08636 -0.30186 -0.01832 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S 0.23298 1.42934 -2.25950 1.40992 -0.11003 37 3PX 0.48158 -0.10648 -0.46057 2.85383 -1.52874 38 3PY 0.75887 -0.67447 -0.56287 2.45066 -0.93537 39 3PZ -0.00001 0.00001 0.00001 -0.00005 0.00002 40 4XX -0.01005 -0.00641 0.03330 -0.08818 0.01318 41 4YY 0.00800 -0.01604 0.05176 0.04455 -0.05264 42 4ZZ 0.01301 -0.04575 -0.01091 -0.00783 0.01747 43 4XY 0.05305 -0.08795 -0.06419 0.01197 0.00657 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 -0.00251 0.00426 0.00654 0.00547 -0.00132 47 2S -0.05695 -0.72942 0.38096 0.32634 -0.12853 48 2PX -0.00454 -0.46804 -0.14619 0.04958 0.14762 49 2PY -0.16653 -0.04700 0.36367 -0.51073 0.15740 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 3S -0.25003 1.57830 -1.56202 -1.51094 0.30276 52 3PX 0.11326 0.94350 0.60098 -0.52581 -0.16082 53 3PY 1.15799 -0.03967 -2.52574 3.42044 -1.53556 54 3PZ -0.00002 0.00000 0.00003 -0.00004 0.00002 55 4XX -0.00882 0.03586 0.05304 0.09026 -0.02069 56 4YY -0.01348 -0.09369 0.00822 -0.03991 0.00250 57 4ZZ 0.00506 -0.04734 -0.01078 -0.00797 0.00644 58 4XY -0.00908 0.03232 0.07660 -0.06665 0.00629 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 0.00238 0.00629 -0.00448 0.01203 0.01061 62 2S -0.13949 -0.45083 -0.27842 0.67179 0.39235 63 2PX 0.08485 -0.06849 -0.51662 0.16545 -0.07187 64 2PY -0.04760 -0.36185 0.03082 -0.09194 0.24509 65 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 3S 0.47942 1.35605 1.20075 -2.65312 -1.82967 67 3PX -1.01516 0.02680 2.87075 -1.37438 1.80253 68 3PY -0.27295 0.45206 -0.90118 0.65465 -0.65943 69 3PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 70 4XX -0.01334 -0.05258 -0.04664 0.02022 0.00825 71 4YY 0.03878 0.03161 0.02246 0.07804 0.03067 72 4ZZ -0.02292 -0.04177 -0.01146 -0.01105 0.00989 73 4XY 0.07428 0.05734 -0.05005 0.05628 -0.01280 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 0.02513 -0.00096 -0.00748 -0.00100 0.00010 77 2S 0.07512 0.11002 -0.81071 0.20217 0.51770 78 2PX 0.22941 0.12533 0.01244 -0.07937 -0.40371 79 2PY -0.46037 -0.16276 -0.23620 -0.04423 0.04223 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 3S -1.50668 -0.84774 2.59389 -0.35015 -0.89414 82 3PX -0.99677 -0.46653 0.81238 0.07359 2.68604 83 3PY 1.67263 0.75178 1.16144 -0.33796 0.89325 84 3PZ -0.00002 -0.00001 -0.00002 0.00001 -0.00002 85 4XX -0.00921 0.01565 -0.02269 0.03067 0.07670 86 4YY 0.04364 -0.00015 -0.10633 0.00417 0.00240 87 4ZZ -0.03633 -0.01433 0.00604 -0.00503 0.00243 88 4XY -0.11278 -0.02195 0.03071 -0.00403 0.02767 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 -0.30003 0.19456 0.06553 0.12465 0.03224 92 2S 0.78724 -0.83514 0.01275 -0.73323 0.35823 93 8 H 1S -0.09035 0.29375 0.08636 0.06566 -0.08993 94 2S 0.32837 -0.95471 0.05826 -0.26029 0.29276 95 9 H 1S 0.00228 0.33540 0.06608 0.07117 -0.01354 96 2S -0.13543 -1.26012 -0.01105 0.03121 0.22591 97 10 H 1S 0.12039 0.28703 0.07410 0.08518 -0.04561 98 2S -0.01227 -0.89140 -0.33393 0.14190 0.36990 99 11 H 1S 0.45067 0.10303 0.00941 -0.03685 -0.21894 100 2S -1.51364 -0.50004 -0.46453 0.33670 1.15736 101 12 C 1S 0.01227 -0.02190 0.00151 -0.00347 -0.00832 102 2S -0.44896 -0.27228 -0.20986 -0.09117 -0.29512 103 2PX -0.03118 -0.24093 0.26158 0.14840 -0.18324 104 2PY 0.28342 -0.11813 0.02032 -0.20525 -0.13996 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.83992 1.52703 0.39236 0.16111 -0.01797 107 3PX 0.60425 1.72851 -0.69518 -1.11315 0.33912 108 3PY -0.83472 0.46828 -0.01421 0.84832 -0.55846 109 3PZ 0.00000 -0.00001 0.00001 0.00001 0.00000 110 4XX -0.07309 0.02265 -0.03529 -0.00968 -0.00059 111 4YY 0.06839 -0.07869 0.00644 -0.01665 -0.08457 112 4ZZ -0.04540 0.02181 -0.00608 0.01416 0.03848 113 4XY 0.06509 0.01469 -0.05394 -0.05057 -0.01195 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.42389 -0.19786 0.01984 -0.07076 -0.16073 117 2S -1.11922 0.52293 -0.13142 0.57705 -0.02867 118 14 C 1S 0.00565 0.00613 0.00979 0.01237 0.01310 119 2S -0.60146 -0.28396 -0.04905 -0.06015 -0.92660 120 2PX 0.29200 -0.06150 0.38769 0.15076 0.08921 121 2PY 0.26199 -0.00727 -0.26562 -0.30153 -0.35116 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 1.45485 0.71760 -0.04171 -0.66773 2.29602 124 3PX -0.29077 0.02662 -0.74547 -0.45447 0.20693 125 3PY -0.89021 -0.41423 0.43896 0.96918 0.76182 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.05054 -0.04300 -0.01046 0.00343 -0.05178 128 4YY -0.09918 0.01084 0.04684 0.01539 -0.01827 129 4ZZ -0.03529 -0.00735 -0.04959 -0.03344 -0.05704 130 4XY 0.04308 -0.00421 0.07102 0.07403 0.05414 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 15 H 1S -0.12290 0.11250 0.40145 0.24244 0.32262 134 2S 0.66332 0.03080 -0.50262 -0.72191 -1.34172 135 16 H 1S 0.38233 0.04723 0.21743 0.26805 0.33981 136 2S -1.02706 -0.12297 -0.58204 -0.25018 -0.46065 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.98667 1.02024 1.04678 1.06994 1.12955 1 1 C 1S -0.00646 -0.00005 0.00928 0.03227 -0.01639 2 2S -0.17856 0.05827 -0.07435 0.89374 -0.59405 3 2PX -0.33738 -0.04284 -0.06674 -0.01702 -0.32475 4 2PY 0.23141 -0.41757 -0.17326 0.15313 -0.09023 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 6 3S 2.35138 0.54489 -0.64066 -3.17464 0.54259 7 3PX 2.24112 0.42916 1.93848 0.20836 2.00799 8 3PY -1.76431 3.51855 2.23142 -0.81398 0.82287 9 3PZ 0.00001 -0.00005 -0.00003 0.00001 -0.00003 10 4XX -0.08729 -0.01700 -0.03821 0.10604 -0.03139 11 4YY 0.09621 0.03496 0.01776 0.01761 -0.06685 12 4ZZ -0.01695 -0.00084 0.00309 -0.02118 0.03509 13 4XY -0.06655 0.07594 -0.08340 -0.04459 -0.02409 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 0.00732 -0.01574 0.01924 -0.00969 0.00777 17 2S 0.21603 -0.63022 0.82707 -0.29497 -0.08520 18 2PX -0.43094 0.21131 -0.24913 -0.05647 -0.08602 19 2PY 0.23083 -0.11368 -0.08278 0.20162 0.03197 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.68297 1.58899 -1.15733 2.30766 -0.31031 22 3PX 3.41896 -2.28205 0.03596 0.96965 -0.35581 23 3PY -2.13578 0.62868 0.07211 -0.90840 -0.62393 24 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00002 25 4XX 0.07974 -0.06108 0.07058 0.02820 0.03368 26 4YY -0.03563 -0.05912 0.08541 -0.02091 -0.04568 27 4ZZ -0.01693 0.02355 -0.02013 -0.03374 -0.00490 28 4XY 0.05341 -0.04949 -0.03632 -0.04617 0.05036 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 0.02257 -0.01025 -0.01959 -0.00381 0.01497 32 2S 0.63292 -0.36222 -0.57286 -0.12486 0.66627 33 2PX -0.07240 0.01344 -0.08841 -0.19692 -0.21367 34 2PY -0.24485 -0.01026 0.01112 -0.04485 0.22186 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -2.74355 1.18166 2.46064 0.62903 -0.48013 37 3PX 1.59245 -1.11608 0.77535 2.09478 0.09405 38 3PY 1.82007 -0.49188 0.15815 1.28194 -0.74451 39 3PZ -0.00003 0.00001 0.00000 -0.00003 0.00001 40 4XX 0.02542 -0.03632 -0.04708 -0.03950 0.05815 41 4YY 0.08608 -0.01058 -0.03822 0.03823 0.06808 42 4ZZ -0.02034 0.00046 -0.00004 -0.01786 -0.04881 43 4XY -0.07744 0.00545 0.06034 0.02498 0.01651 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 0.00929 0.02067 0.00514 0.02972 -0.01256 47 2S 0.22893 0.67107 0.09622 0.78014 -0.20290 48 2PX 0.11733 -0.02279 0.04834 0.12255 -0.28469 49 2PY 0.08714 0.11633 -0.19738 -0.00975 -0.01140 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -2.02091 -2.96062 -0.65294 -3.32046 2.14688 52 3PX -0.18565 0.53319 -0.21495 -0.48215 1.03168 53 3PY 0.06868 -2.03344 1.56290 1.13633 0.66287 54 3PZ 0.00000 0.00003 -0.00002 -0.00001 -0.00001 55 4XX 0.06504 0.10343 0.03917 0.11295 -0.07358 56 4YY -0.02132 -0.00284 -0.01214 -0.00708 0.07613 57 4ZZ -0.01138 -0.01457 -0.01272 -0.00501 -0.03380 58 4XY 0.03736 0.02570 -0.02695 0.04092 -0.00307 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 -0.00251 0.00390 0.02994 -0.01613 0.00539 62 2S -0.21010 0.21868 0.75002 -0.59854 0.22898 63 2PX -0.04083 -0.42994 -0.01951 0.00732 -0.01110 64 2PY 0.19504 -0.01373 0.12707 0.14221 -0.02074 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.18730 -0.64660 -2.87864 1.44235 -0.53728 67 3PX 0.61564 3.72521 0.00525 -0.41229 -1.26656 68 3PY -0.66958 -1.21421 -0.59864 -0.23382 0.33668 69 3PZ 0.00001 0.00000 0.00001 0.00000 0.00000 70 4XX -0.04251 -0.03930 0.00811 -0.04813 -0.00256 71 4YY 0.00615 0.09921 0.12554 -0.04123 0.04256 72 4ZZ 0.00382 -0.03012 -0.01965 0.01658 -0.01076 73 4XY -0.00106 -0.02890 0.05482 -0.03401 -0.00271 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 0.00191 0.00142 -0.00780 -0.01872 0.01074 77 2S 0.25174 -0.22417 -0.62027 -0.45862 0.07665 78 2PX -0.25173 -0.26105 0.03658 0.07566 -0.32337 79 2PY -0.12285 -0.53859 -0.09692 0.29892 0.21228 80 2PZ 0.00001 0.00001 0.00000 -0.00001 0.00000 81 3S 0.12401 0.91260 0.17988 1.20259 -2.23582 82 3PX 0.35995 2.50597 0.33836 -0.89248 0.43103 83 3PY 0.80319 3.67083 1.77628 -1.51729 -0.55804 84 3PZ -0.00002 -0.00007 -0.00003 0.00003 0.00001 85 4XX 0.02313 0.05210 0.01036 -0.09430 0.01861 86 4YY 0.03581 -0.04367 -0.11322 0.00824 -0.03420 87 4ZZ -0.00929 -0.03845 0.00765 0.02221 0.02288 88 4XY 0.02413 -0.01958 -0.00126 0.04630 -0.07696 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 -0.05217 0.01665 0.00607 -0.24530 -0.05952 92 2S -0.37797 -0.33496 0.37934 -0.61427 -0.41616 93 8 H 1S 0.10019 0.04603 -0.27370 -0.13476 -0.08464 94 2S 0.42940 -0.06372 -0.42458 -0.26084 -0.20244 95 9 H 1S 0.11223 0.12777 0.01014 0.25313 -0.43059 96 2S 0.20372 0.20283 0.01385 0.51789 -0.71276 97 10 H 1S -0.03769 -0.00865 0.22564 0.00856 0.07235 98 2S 0.17330 -0.14319 0.54233 -0.03906 0.08944 99 11 H 1S 0.10165 0.02874 -0.08097 -0.11346 0.24485 100 2S -0.30856 -1.22204 -0.84213 0.38428 0.61099 101 12 C 1S -0.02570 0.00482 -0.01145 0.00253 0.01347 102 2S -0.60759 0.46733 -0.20301 0.49215 0.65417 103 2PX -0.41321 -0.09830 -0.25779 -0.17159 -0.11458 104 2PY 0.01678 -0.23128 0.13690 0.16021 -0.09027 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 1.04989 -1.14029 0.59661 -1.56987 -1.69042 107 3PX 1.57956 0.96650 3.48483 1.67733 2.06950 108 3PY 0.29544 0.15063 -1.02733 -0.74517 0.36156 109 3PZ -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 110 4XX -0.08273 0.05067 -0.02637 0.05890 0.04050 111 4YY -0.09686 0.02895 -0.04039 0.00179 0.04588 112 4ZZ 0.05532 0.00468 0.01819 -0.00173 0.01291 113 4XY 0.02236 0.02684 0.00430 0.07061 0.07988 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.01374 0.09247 -0.04427 -0.10752 0.23408 117 2S 0.34341 0.43616 -0.22094 0.15542 0.70664 118 14 C 1S -0.01109 -0.00783 -0.01634 -0.01463 -0.02147 119 2S 0.16126 -0.01100 0.12786 -0.97256 -0.77562 120 2PX -0.38564 -0.34571 0.10593 0.06703 -0.09657 121 2PY -0.00603 0.13322 0.14943 0.08078 0.00641 122 2PZ 0.00001 0.00001 0.00000 0.00000 0.00000 123 3S -0.25523 0.25678 1.83022 3.62329 2.86747 124 3PX 1.05134 0.81094 0.02838 0.34321 0.33390 125 3PY -0.29677 -0.80566 -2.01123 -0.76563 -1.20311 126 3PZ -0.00002 -0.00001 -0.00001 0.00000 0.00000 127 4XX 0.00124 -0.00666 -0.07463 -0.07110 -0.10228 128 4YY -0.04373 -0.04888 0.06127 -0.01419 -0.00892 129 4ZZ 0.08041 0.04775 0.03665 -0.04268 0.01788 130 4XY -0.05630 -0.03204 -0.08667 -0.06046 -0.04823 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 15 H 1S -0.24115 -0.27685 0.12401 0.10303 0.18055 134 2S 0.54238 0.89585 0.97985 -0.51778 -0.08147 135 16 H 1S -0.08629 -0.18164 -0.42598 -0.01350 -0.25664 136 2S 0.85122 0.47599 -0.10193 -0.58574 -0.27207 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.16776 1.17524 1.21955 1.25534 1.31258 1 1 C 1S 0.00652 -0.01184 0.00211 0.00000 0.04964 2 2S 0.01665 0.10965 0.46139 -0.00002 0.85248 3 2PX -0.09069 0.40587 -0.38552 0.00001 -0.10228 4 2PY -0.17035 0.00227 0.27707 0.00000 -0.55204 5 2PZ 0.00000 0.00000 0.00000 0.01149 0.00000 6 3S -1.05194 2.08600 -0.07823 0.00008 -4.23858 7 3PX 1.82699 -0.19286 1.40455 -0.00009 1.82184 8 3PY 0.25018 0.52328 -1.93818 -0.00002 5.41964 9 3PZ 0.00000 -0.00001 0.00002 -0.02859 -0.00007 10 4XX -0.01761 -0.00948 0.05729 0.00000 0.06637 11 4YY 0.01199 0.07217 0.00185 0.00001 0.02012 12 4ZZ 0.00305 -0.03132 -0.00566 -0.00001 -0.04624 13 4XY 0.00101 -0.01962 0.03213 0.00000 -0.02873 14 4XZ 0.00000 0.00000 0.00000 -0.04414 0.00034 15 4YZ 0.00000 0.00000 0.00000 0.35182 0.00006 16 2 C 1S -0.00833 -0.00641 0.00903 0.00000 -0.03263 17 2S -0.46428 -0.27931 -0.01107 0.00001 -0.59751 18 2PX -0.36882 0.04433 -0.12572 0.00000 -0.15796 19 2PY -0.28992 0.15925 -0.16646 0.00000 -0.04764 20 2PZ 0.00001 0.00000 0.00000 -0.00594 -0.00003 21 3S 0.59396 1.17638 -2.12740 0.00000 3.58077 22 3PX 1.83063 0.41578 0.60300 0.00003 -2.69532 23 3PY 0.24236 -1.84158 -0.17553 0.00002 -0.00173 24 3PZ -0.00001 0.00002 0.00000 0.01844 0.00000 25 4XX -0.05517 0.01503 -0.02597 0.00000 -0.00696 26 4YY 0.01310 -0.06913 0.00579 0.00000 -0.04235 27 4ZZ 0.01443 0.00550 0.00823 0.00000 -0.00115 28 4XY 0.00664 -0.05172 0.06475 0.00000 -0.12969 29 4XZ 0.00000 0.00000 0.00000 0.31454 -0.00003 30 4YZ 0.00000 0.00000 0.00000 -0.11286 0.00018 31 3 C 1S 0.01506 0.01568 -0.00268 0.00000 0.00135 32 2S 0.17454 0.52616 0.04874 -0.00001 0.29006 33 2PX 0.10405 0.04655 0.01383 0.00000 -0.10955 34 2PY -0.29804 -0.03937 0.05800 0.00000 0.05724 35 2PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 36 3S -2.45872 -1.80312 0.48378 -0.00002 1.10379 37 3PX -0.36144 -0.17603 -0.70271 0.00002 -0.81366 38 3PY 1.05693 1.41455 0.31646 -0.00001 0.38972 39 3PZ -0.00001 -0.00002 0.00000 -0.00802 0.00001 40 4XX -0.06747 0.06305 0.01079 0.00000 -0.02486 41 4YY 0.07343 0.01112 0.03025 -0.00001 0.09690 42 4ZZ 0.01580 -0.00285 -0.02622 0.00001 -0.04289 43 4XY -0.09198 -0.07905 -0.01489 0.00000 0.01474 44 4XZ 0.00000 0.00000 0.00000 -0.25510 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.20740 0.00008 46 4 C 1S 0.00154 -0.01901 0.00072 0.00000 0.01595 47 2S 0.00727 -0.88500 -0.07182 0.00000 0.27501 48 2PX -0.03919 0.31399 -0.09733 0.00000 -0.12994 49 2PY -0.02022 0.07341 -0.08476 0.00000 0.04741 50 2PZ 0.00000 0.00000 0.00000 0.00019 -0.00001 51 3S 0.09848 0.57146 0.16506 0.00002 -1.13005 52 3PX 0.44112 -0.21825 1.48519 -0.00005 1.86442 53 3PY -0.76903 -0.06833 0.40957 -0.00001 0.01189 54 3PZ 0.00001 0.00000 -0.00001 0.00039 -0.00005 55 4XX 0.00874 -0.06505 -0.03494 0.00000 -0.01332 56 4YY 0.00857 -0.08614 0.02677 0.00001 0.05772 57 4ZZ -0.01766 0.05164 -0.01516 -0.00001 -0.03982 58 4XY -0.02327 0.01309 -0.04617 0.00000 0.02693 59 4XZ 0.00000 0.00000 0.00000 -0.05822 -0.00008 60 4YZ 0.00000 0.00000 0.00000 0.32309 -0.00003 61 5 C 1S -0.00689 0.01351 0.01168 0.00000 -0.00811 62 2S 0.04277 0.40746 0.60422 0.00000 -0.21489 63 2PX -0.06235 0.05584 -0.11090 0.00000 0.06974 64 2PY -0.36186 0.10371 -0.13093 0.00000 -0.00272 65 2PZ 0.00001 0.00000 0.00000 0.00233 0.00000 66 3S 2.46283 -1.81129 -0.51489 -0.00002 1.51129 67 3PX -0.08446 0.32210 -0.25254 0.00001 -0.38162 68 3PY 1.12650 -1.50959 -0.63585 0.00002 -0.79865 69 3PZ -0.00002 0.00002 0.00001 0.00378 0.00002 70 4XX 0.12056 -0.00069 0.01408 0.00000 0.00763 71 4YY -0.06351 0.05686 0.09647 0.00000 0.03388 72 4ZZ -0.05050 0.00288 -0.04075 0.00000 -0.04331 73 4XY -0.02439 0.08498 -0.01972 0.00000 0.00261 74 4XZ 0.00000 0.00000 0.00000 0.31185 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.11135 -0.00007 76 6 C 1S 0.01712 -0.00088 -0.02476 0.00000 0.01822 77 2S 0.48025 -0.17356 -0.75294 0.00001 0.00196 78 2PX 0.29888 0.04461 -0.10758 0.00000 -0.09777 79 2PY -0.07663 -0.11094 0.00590 0.00000 0.18697 80 2PZ 0.00000 0.00000 0.00000 0.00234 -0.00004 81 3S -1.54029 0.29548 2.48433 0.00001 -3.69068 82 3PX -2.06551 0.37129 -1.21958 0.00002 0.67473 83 3PY 0.19700 2.02159 0.21577 -0.00001 0.85011 84 3PZ 0.00000 -0.00003 0.00000 -0.00360 -0.00003 85 4XX 0.07812 -0.01515 -0.06782 0.00000 0.04048 86 4YY -0.02135 -0.02417 -0.04503 0.00000 -0.02556 87 4ZZ -0.02462 0.00531 0.01750 0.00001 -0.01827 88 4XY 0.03639 0.03646 0.06974 -0.00001 -0.08115 89 4XZ 0.00000 0.00000 0.00000 -0.25808 0.00005 90 4YZ 0.00000 0.00000 0.00000 -0.22223 -0.00017 91 7 H 1S 0.14401 -0.45662 0.07297 0.00001 -0.51293 92 2S 0.18819 -0.80584 0.25707 0.00001 -0.58875 93 8 H 1S 0.39134 0.48275 0.15025 0.00000 0.16047 94 2S 0.66740 0.66591 0.15764 -0.00001 0.26264 95 9 H 1S -0.09426 -0.08395 -0.42406 0.00001 -0.36524 96 2S -0.14208 -0.01371 -0.62450 0.00002 -0.58355 97 10 H 1S -0.40235 0.48837 0.28107 0.00000 0.04720 98 2S -0.68102 0.69398 0.33250 -0.00001 0.10993 99 11 H 1S -0.26620 -0.32576 -0.36165 0.00001 0.11918 100 2S -0.29778 -0.64130 -0.75110 0.00001 0.25663 101 12 C 1S -0.00259 0.01143 -0.01499 0.00000 -0.04314 102 2S 0.17481 0.44236 0.01473 0.00002 -0.92540 103 2PX -0.21645 -0.02250 0.14880 0.00000 0.11160 104 2PY 0.28214 -0.07460 0.30906 0.00000 -0.17959 105 2PZ 0.00000 0.00000 0.00000 -0.02669 0.00000 106 3S -0.44794 -1.79938 0.96352 -0.00011 5.35440 107 3PX 2.92069 0.45222 -1.02807 -0.00003 1.73600 108 3PY -1.05979 0.15771 -1.03006 -0.00002 -0.31713 109 3PZ -0.00002 0.00000 0.00001 0.05443 0.00004 110 4XX 0.01628 -0.01871 0.06020 0.00000 0.06777 111 4YY -0.04002 0.07239 -0.08635 0.00000 -0.10219 112 4ZZ 0.01600 -0.01433 0.02133 0.00000 -0.00644 113 4XY -0.00690 -0.00138 0.00622 0.00000 0.00206 114 4XZ 0.00000 0.00000 0.00000 -0.04619 -0.00032 115 4YZ 0.00000 0.00000 0.00000 0.07596 -0.00004 116 13 H 1S -0.02592 0.10804 -0.31537 0.00000 -0.36772 117 2S -0.02443 0.40208 -0.61039 0.00000 -0.49954 118 14 C 1S -0.01555 -0.00714 -0.00049 0.00000 0.02050 119 2S -0.42270 -0.12630 -0.18434 -0.00001 0.74949 120 2PX 0.14480 0.00754 -0.15639 0.00000 0.17363 121 2PY 0.13733 0.05352 0.01930 0.00000 -0.05505 122 2PZ 0.00000 0.00000 0.00000 -0.00229 -0.00007 123 3S 3.09027 0.82693 -0.05586 0.00003 -1.67027 124 3PX 0.02291 -0.07080 1.20350 0.00001 -0.86473 125 3PY -1.56774 -0.77181 1.27352 0.00000 -0.02518 126 3PZ 0.00000 0.00000 -0.00001 -0.04474 0.00000 127 4XX -0.07158 -0.02224 0.07375 0.00000 -0.01861 128 4YY 0.03730 0.01115 -0.11171 0.00000 0.08449 129 4ZZ -0.01602 -0.00807 0.00549 0.00000 0.00728 130 4XY -0.09661 -0.02513 -0.00206 0.00000 0.06657 131 4XZ 0.00000 0.00000 0.00000 0.04422 0.00008 132 4YZ 0.00000 0.00000 0.00000 -0.02740 -0.00017 133 15 H 1S 0.17674 0.05982 -0.40270 0.00000 0.09691 134 2S 0.16212 0.33247 -0.42062 0.00000 0.34222 135 16 H 1S -0.24177 -0.17827 0.45077 0.00000 -0.03510 136 2S -0.51486 -0.20156 0.50643 -0.00001 0.01155 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.31558 1.43246 1.44296 1.46125 1.46332 1 1 C 1S -0.00004 0.00000 -0.03796 0.00017 0.00000 2 2S -0.00060 -0.00004 -0.64076 0.06626 -0.00003 3 2PX 0.00007 -0.00001 -0.36651 0.16832 -0.00006 4 2PY 0.00037 -0.00002 -0.35152 0.00797 -0.00002 5 2PZ -0.01376 -0.06098 0.00001 0.00002 0.04207 6 3S 0.00303 0.00021 3.73636 -0.01958 0.00004 7 3PX -0.00138 0.00008 3.44543 -1.95860 0.00069 8 3PY -0.00351 0.00028 4.03944 -3.21257 0.00165 9 3PZ 0.00976 0.12261 -0.00007 0.00004 -0.00600 10 4XX -0.00004 0.00000 0.00304 0.00354 0.00000 11 4YY -0.00001 0.00000 -0.04758 -0.01367 0.00001 12 4ZZ 0.00003 0.00000 0.01858 0.02030 -0.00002 13 4XY 0.00003 0.00000 -0.00996 -0.04623 0.00002 14 4XZ 0.50330 0.05739 -0.00001 -0.00007 -0.17362 15 4YZ 0.08569 0.07048 0.00000 0.00014 0.31769 16 2 C 1S 0.00002 0.00000 0.01227 0.03714 -0.00002 17 2S 0.00039 0.00001 0.45889 0.68717 -0.00032 18 2PX 0.00010 0.00000 0.08961 -0.04609 0.00001 19 2PY 0.00004 0.00001 0.12873 0.24872 -0.00011 20 2PZ -0.05053 0.03151 0.00000 0.00001 0.04130 21 3S -0.00226 0.00009 -0.33213 -3.92628 0.00198 22 3PX 0.00181 -0.00007 -1.55834 -0.02090 -0.00001 23 3PY 0.00007 -0.00005 -2.18532 -2.68885 0.00131 24 3PZ -0.01279 0.02744 0.00004 0.00009 0.10081 25 4XX 0.00001 0.00000 0.07977 0.01644 -0.00001 26 4YY 0.00003 -0.00001 -0.03772 0.00687 -0.00001 27 4ZZ -0.00001 0.00001 -0.03273 0.00226 0.00000 28 4XY 0.00009 -0.00001 -0.01683 -0.01700 0.00001 29 4XZ -0.05252 -0.26125 0.00001 0.00007 0.17152 30 4YZ 0.26680 -0.18747 0.00001 -0.00010 -0.22298 31 3 C 1S 0.00000 0.00000 0.00969 -0.03783 0.00002 32 2S -0.00018 0.00002 0.27029 -0.85921 0.00039 33 2PX 0.00007 -0.00001 -0.26164 0.15861 -0.00007 34 2PY -0.00003 0.00000 -0.10153 -0.22359 0.00010 35 2PZ 0.00540 0.08782 0.00000 -0.00003 -0.07097 36 3S -0.00083 -0.00008 -0.74872 3.02978 -0.00140 37 3PX 0.00058 0.00005 0.56620 -2.41907 0.00109 38 3PY -0.00032 -0.00006 -0.71276 3.02531 -0.00138 39 3PZ 0.00675 0.00419 0.00001 -0.00008 -0.10782 40 4XX 0.00002 0.00001 0.07261 0.00787 -0.00001 41 4YY -0.00006 -0.00001 -0.04166 -0.08529 0.00005 42 4ZZ 0.00003 0.00000 -0.02686 0.05578 -0.00003 43 4XY -0.00001 0.00000 -0.00384 -0.05955 0.00003 44 4XZ 0.00154 0.38330 -0.00002 -0.00002 -0.06039 45 4YZ 0.13107 -0.22408 0.00001 0.00011 0.23542 46 4 C 1S -0.00001 0.00000 -0.02873 0.00693 0.00000 47 2S -0.00019 -0.00003 -0.61441 0.17211 -0.00007 48 2PX 0.00009 0.00001 0.18932 -0.10394 0.00004 49 2PY -0.00003 0.00000 0.10530 0.24854 -0.00011 50 2PZ -0.00957 0.06188 -0.00001 0.00000 0.00284 51 3S 0.00080 0.00012 2.27708 -0.57719 0.00024 52 3PX -0.00128 -0.00015 -3.08604 0.78360 -0.00031 53 3PY -0.00003 -0.00004 -0.78256 0.32342 -0.00015 54 3PZ -0.06117 -0.06909 0.00003 0.00001 0.03848 55 4XX 0.00001 0.00000 0.03611 0.01502 -0.00001 56 4YY -0.00004 0.00000 -0.05752 -0.02849 0.00001 57 4ZZ 0.00003 0.00000 -0.00200 0.02459 0.00000 58 4XY -0.00002 0.00001 0.01268 -0.12656 0.00006 59 4XZ -0.11156 0.39017 -0.00002 0.00002 0.02711 60 4YZ -0.05084 0.00339 0.00000 -0.00015 -0.33727 61 5 C 1S 0.00001 0.00000 0.02017 0.02786 -0.00001 62 2S 0.00014 0.00001 0.41016 0.63196 -0.00030 63 2PX -0.00005 -0.00001 -0.24063 0.11381 -0.00005 64 2PY 0.00001 0.00000 -0.06308 -0.24186 0.00011 65 2PZ 0.00699 0.09333 0.00000 0.00001 0.01311 66 3S -0.00107 -0.00009 -1.95337 -2.68104 0.00121 67 3PX 0.00028 0.00006 1.21239 0.86879 -0.00039 68 3PY 0.00050 0.00006 1.84842 2.95537 -0.00137 69 3PZ 0.01470 0.05561 -0.00003 -0.00001 0.08127 70 4XX -0.00001 0.00000 0.07804 -0.02342 0.00001 71 4YY -0.00002 0.00001 -0.01616 0.02249 -0.00001 72 4ZZ 0.00003 -0.00001 -0.04733 0.01914 -0.00001 73 4XY 0.00000 0.00001 0.04494 -0.10813 0.00005 74 4XZ -0.00565 0.21139 -0.00001 -0.00012 -0.26786 75 4YZ -0.10116 0.39817 -0.00002 0.00005 0.11559 76 6 C 1S -0.00001 0.00000 0.02258 -0.04913 0.00002 77 2S 0.00001 0.00002 0.24279 -0.86553 0.00039 78 2PX 0.00006 0.00001 0.19921 -0.11488 0.00005 79 2PY -0.00013 0.00001 0.15795 0.20109 -0.00009 80 2PZ -0.05571 0.02542 0.00000 -0.00003 -0.05667 81 3S 0.00240 -0.00021 -3.03310 5.32861 -0.00250 82 3PX -0.00037 0.00005 0.45376 2.05171 -0.00083 83 3PY -0.00050 0.00013 2.04024 -4.03930 0.00185 84 3PZ -0.02349 -0.04364 -0.00003 0.00000 -0.12095 85 4XX -0.00003 0.00000 0.09102 -0.07365 0.00004 86 4YY 0.00001 0.00000 -0.07012 -0.00892 0.00000 87 4ZZ 0.00002 0.00000 -0.03417 0.06226 -0.00003 88 4XY 0.00005 -0.00001 -0.05148 -0.01983 0.00001 89 4XZ 0.07674 -0.27199 0.00001 0.00007 0.14332 90 4YZ -0.25348 0.02505 0.00000 -0.00007 -0.15910 91 7 H 1S 0.00035 -0.00002 -0.51760 -0.29976 0.00014 92 2S 0.00041 -0.00003 -0.90134 -0.57079 0.00027 93 8 H 1S -0.00011 -0.00001 -0.13989 0.63197 -0.00028 94 2S -0.00019 -0.00002 -0.26394 1.15061 -0.00052 95 9 H 1S 0.00025 0.00003 0.53426 -0.13200 0.00005 96 2S 0.00040 0.00005 0.95291 -0.24211 0.00010 97 10 H 1S -0.00002 -0.00001 -0.37732 -0.44713 0.00021 98 2S -0.00006 -0.00002 -0.68206 -0.85377 0.00040 99 11 H 1S -0.00007 0.00000 0.00702 0.59950 -0.00026 100 2S -0.00018 -0.00002 -0.41576 1.22690 -0.00054 101 12 C 1S 0.00003 0.00000 -0.00151 0.01077 0.00000 102 2S 0.00066 0.00004 0.44455 0.07387 -0.00001 103 2PX -0.00007 0.00001 0.26107 -0.03198 0.00001 104 2PY 0.00013 0.00001 0.14686 -0.05761 0.00003 105 2PZ -0.00231 0.01494 0.00000 -0.00005 -0.10157 106 3S -0.00382 -0.00007 0.63658 -1.47438 0.00048 107 3PX -0.00125 0.00002 0.70458 -1.57811 0.00070 108 3PY 0.00005 -0.00019 -2.29415 0.85384 -0.00057 109 3PZ 0.07715 -0.11195 0.00000 0.00002 0.02601 110 4XX -0.00005 0.00000 0.07661 -0.03711 0.00002 111 4YY 0.00007 0.00000 -0.06558 0.04587 -0.00002 112 4ZZ 0.00001 0.00000 -0.00176 0.00538 -0.00001 113 4XY -0.00001 0.00000 0.01219 0.01077 0.00000 114 4XZ -0.46521 -0.16861 0.00001 -0.00001 -0.00964 115 4YZ -0.05073 0.12845 -0.00001 0.00020 0.43300 116 13 H 1S 0.00022 -0.00003 -0.45018 0.15165 -0.00009 117 2S 0.00030 -0.00006 -0.73269 0.26705 -0.00017 118 14 C 1S -0.00001 0.00000 -0.00881 -0.00059 0.00000 119 2S -0.00051 -0.00001 -0.02206 -0.14920 0.00007 120 2PX -0.00012 0.00000 0.02320 -0.10249 0.00005 121 2PY 0.00003 0.00000 -0.05101 -0.03947 0.00001 122 2PZ -0.10498 -0.06202 0.00000 -0.00003 -0.07282 123 3S 0.00122 0.00014 1.39113 -0.62049 0.00041 124 3PX 0.00068 0.00009 1.20884 0.10478 0.00002 125 3PY 0.00006 0.00002 0.38064 0.56168 -0.00025 126 3PZ -0.01023 0.04974 -0.00002 0.00001 0.01123 127 4XX 0.00002 0.00001 0.03355 0.00763 0.00001 128 4YY -0.00006 0.00000 -0.05366 -0.03378 0.00002 129 4ZZ -0.00001 0.00000 0.01041 0.02214 -0.00002 130 4XY -0.00005 0.00000 -0.01151 0.01345 -0.00001 131 4XZ 0.12029 0.13996 -0.00001 0.00015 0.32827 132 4YZ -0.25022 -0.11171 0.00001 -0.00002 -0.03269 133 15 H 1S -0.00009 -0.00002 -0.29154 0.00210 -0.00002 134 2S -0.00025 -0.00002 -0.14541 -0.30167 0.00013 135 16 H 1S 0.00004 0.00001 0.19239 0.06947 -0.00003 136 2S 0.00002 0.00002 0.38382 0.14031 -0.00005 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.49390 1.50780 1.50875 1.52122 1.67979 1 1 C 1S 0.00000 0.00002 0.03022 0.00000 0.00000 2 2S -0.00001 0.00032 0.55855 0.00002 0.00000 3 2PX 0.00001 -0.00027 -0.47161 -0.00001 0.00000 4 2PY -0.00001 0.00016 0.26532 0.00001 0.00000 5 2PZ -0.00636 -0.02274 0.00001 0.02086 0.01639 6 3S 0.00007 -0.00196 -3.39249 -0.00012 -0.00003 7 3PX -0.00012 0.00399 6.89721 0.00019 0.00001 8 3PY 0.00010 -0.00290 -4.90399 -0.00012 -0.00002 9 3PZ 0.17209 0.02460 0.00001 0.00283 -0.37421 10 4XX 0.00000 0.00000 0.00885 0.00000 0.00000 11 4YY 0.00000 0.00001 0.00557 -0.00001 0.00000 12 4ZZ 0.00000 -0.00001 -0.00793 0.00001 0.00000 13 4XY 0.00000 0.00000 -0.00422 0.00000 0.00000 14 4XZ 0.10853 0.06496 -0.00002 -0.03778 0.25626 15 4YZ -0.07865 0.16671 -0.00008 -0.26558 0.05181 16 2 C 1S 0.00000 0.00002 0.03201 0.00000 0.00000 17 2S -0.00001 0.00011 0.18907 0.00000 0.00000 18 2PX -0.00001 0.00018 0.30585 0.00001 0.00000 19 2PY 0.00000 -0.00006 -0.10540 0.00000 0.00000 20 2PZ -0.08641 -0.03471 0.00002 -0.12145 -0.02380 21 3S 0.00012 -0.00322 -5.47552 -0.00014 0.00001 22 3PX 0.00001 -0.00023 -0.43784 -0.00003 0.00000 23 3PY 0.00006 -0.00177 -3.03560 -0.00008 0.00001 24 3PZ -0.06444 0.04403 0.00002 0.03250 0.15207 25 4XX 0.00000 0.00003 0.04750 0.00000 0.00000 26 4YY 0.00000 -0.00003 -0.05067 0.00001 0.00000 27 4ZZ -0.00001 -0.00002 -0.02044 -0.00001 0.00000 28 4XY 0.00000 0.00005 0.07653 0.00000 0.00000 29 4XZ 0.26089 0.25655 -0.00015 0.07801 -0.05492 30 4YZ 0.16769 0.16540 -0.00011 0.37857 0.15850 31 3 C 1S 0.00000 0.00000 -0.00605 0.00000 0.00000 32 2S 0.00001 -0.00007 -0.10628 0.00000 0.00000 33 2PX 0.00000 -0.00008 -0.14319 0.00000 0.00000 34 2PY 0.00000 -0.00004 -0.07281 0.00000 0.00000 35 2PZ 0.03069 -0.11493 0.00007 -0.05565 0.01395 36 3S -0.00005 0.00094 1.60249 0.00007 -0.00001 37 3PX 0.00002 -0.00021 -0.35739 -0.00002 0.00001 38 3PY -0.00002 0.00020 0.31582 0.00001 -0.00001 39 3PZ -0.02961 -0.00165 -0.00001 0.06027 -0.03988 40 4XX 0.00000 0.00005 0.09337 0.00000 0.00000 41 4YY -0.00001 -0.00001 -0.03368 0.00000 0.00000 42 4ZZ 0.00001 -0.00003 -0.05123 0.00000 0.00000 43 4XY 0.00000 -0.00001 -0.00643 0.00000 0.00000 44 4XZ -0.21601 -0.21420 0.00013 -0.26262 0.06174 45 4YZ -0.37928 0.28618 -0.00017 0.15846 0.00935 46 4 C 1S 0.00000 0.00000 -0.00777 0.00000 0.00000 47 2S 0.00000 -0.00011 -0.19245 0.00000 0.00000 48 2PX 0.00000 0.00003 0.05176 0.00000 0.00000 49 2PY 0.00000 0.00003 0.04670 0.00000 0.00000 50 2PZ 0.15966 0.03435 -0.00002 -0.01822 0.00228 51 3S 0.00000 0.00044 0.76204 0.00001 0.00001 52 3PX 0.00000 -0.00055 -0.96216 -0.00001 -0.00001 53 3PY -0.00001 0.00014 0.22951 0.00001 0.00000 54 3PZ 0.03595 -0.00753 0.00001 0.00914 -0.00497 55 4XX 0.00000 0.00002 0.02704 0.00000 0.00000 56 4YY 0.00001 -0.00002 -0.01500 0.00000 0.00000 57 4ZZ -0.00001 -0.00001 -0.02314 0.00000 0.00000 58 4XY 0.00001 -0.00003 -0.04385 0.00000 0.00000 59 4XZ 0.49797 0.17927 -0.00009 -0.08613 0.06315 60 4YZ 0.19523 -0.27399 0.00015 0.06785 -0.00068 61 5 C 1S 0.00000 0.00001 0.01238 0.00000 0.00000 62 2S -0.00001 0.00021 0.36308 0.00001 0.00000 63 2PX 0.00000 -0.00009 -0.16114 0.00000 0.00000 64 2PY 0.00000 -0.00006 -0.10415 0.00000 0.00000 65 2PZ -0.02054 0.13784 -0.00008 0.03650 0.02107 66 3S -0.00001 0.00024 0.44996 0.00004 0.00000 67 3PX 0.00001 -0.00025 -0.43216 -0.00002 -0.00001 68 3PY -0.00003 0.00083 1.40875 0.00003 0.00001 69 3PZ -0.06008 -0.01278 -0.00001 -0.05087 -0.04252 70 4XX 0.00000 0.00002 0.04178 0.00000 0.00000 71 4YY 0.00000 0.00001 0.00167 0.00000 0.00000 72 4ZZ 0.00000 -0.00003 -0.03925 -0.00001 0.00000 73 4XY 0.00000 -0.00002 -0.03710 0.00000 0.00000 74 4XZ -0.29100 0.05356 -0.00005 0.19210 0.06745 75 4YZ 0.12334 0.46908 -0.00027 0.16434 0.02745 76 6 C 1S 0.00000 -0.00001 -0.01974 0.00000 0.00000 77 2S 0.00001 -0.00011 -0.17776 0.00000 0.00000 78 2PX 0.00000 0.00003 0.05095 0.00000 0.00000 79 2PY 0.00000 0.00003 0.04984 0.00000 0.00000 80 2PZ -0.05715 0.00098 -0.00001 0.14350 -0.02939 81 3S -0.00006 0.00154 2.56220 0.00005 0.00000 82 3PX 0.00005 -0.00193 -3.33672 -0.00010 -0.00001 83 3PY 0.00004 -0.00068 -1.12653 -0.00004 -0.00001 84 3PZ -0.02827 -0.04416 0.00006 -0.05051 0.16390 85 4XX 0.00000 0.00000 0.01119 0.00000 0.00000 86 4YY 0.00000 -0.00001 -0.01597 0.00001 -0.00001 87 4ZZ 0.00000 0.00001 0.00571 -0.00001 0.00000 88 4XY 0.00000 0.00005 0.08776 0.00000 0.00000 89 4XZ 0.35329 -0.21660 0.00014 -0.22574 -0.00777 90 4YZ 0.04439 -0.02204 -0.00001 0.42598 -0.21326 91 7 H 1S 0.00001 -0.00016 -0.27687 -0.00001 0.00000 92 2S 0.00001 -0.00042 -0.72047 -0.00002 0.00000 93 8 H 1S 0.00000 -0.00004 -0.06424 0.00000 0.00000 94 2S -0.00001 -0.00001 -0.01640 0.00000 0.00000 95 9 H 1S 0.00000 0.00009 0.15307 0.00000 0.00000 96 2S 0.00000 0.00017 0.29638 0.00000 0.00000 97 10 H 1S 0.00001 -0.00015 -0.26275 -0.00001 0.00000 98 2S 0.00001 -0.00024 -0.41152 -0.00001 0.00000 99 11 H 1S 0.00001 -0.00029 -0.50526 -0.00001 0.00000 100 2S 0.00000 -0.00026 -0.44914 -0.00001 0.00001 101 12 C 1S 0.00000 -0.00004 -0.06371 0.00000 0.00000 102 2S 0.00002 -0.00057 -0.98166 -0.00003 0.00000 103 2PX 0.00000 0.00011 0.18759 0.00001 0.00000 104 2PY 0.00001 -0.00014 -0.24032 -0.00001 0.00000 105 2PZ -0.01269 0.07468 -0.00005 -0.08129 0.04006 106 3S -0.00014 0.00458 7.88855 0.00023 0.00003 107 3PX -0.00002 0.00059 1.04635 0.00003 0.00000 108 3PY -0.00012 0.00341 5.82333 0.00016 0.00003 109 3PZ -0.03743 0.00669 -0.00003 -0.01480 0.24516 110 4XX 0.00000 0.00000 0.00174 0.00000 0.00000 111 4YY 0.00000 -0.00001 -0.02098 0.00000 0.00000 112 4ZZ 0.00000 0.00003 0.05929 0.00000 0.00000 113 4XY 0.00000 0.00003 0.05691 0.00001 0.00000 114 4XZ -0.04854 0.01739 -0.00003 -0.02901 0.15151 115 4YZ 0.01813 -0.32962 0.00020 0.33211 -0.06360 116 13 H 1S -0.00001 0.00039 0.67059 0.00002 0.00000 117 2S -0.00003 0.00087 1.47563 0.00004 0.00001 118 14 C 1S 0.00000 0.00002 0.02578 0.00000 0.00000 119 2S 0.00000 0.00015 0.26755 0.00001 0.00000 120 2PX 0.00000 -0.00008 -0.12804 0.00000 0.00000 121 2PY 0.00000 0.00007 0.12773 0.00000 0.00000 122 2PZ -0.01478 0.06817 -0.00004 -0.06871 0.04209 123 3S 0.00009 -0.00271 -4.63187 -0.00012 -0.00002 124 3PX 0.00005 -0.00152 -2.60686 -0.00008 -0.00001 125 3PY 0.00001 -0.00021 -0.37110 -0.00001 0.00000 126 3PZ 0.01369 -0.03515 0.00005 0.03757 -0.10436 127 4XX 0.00000 -0.00008 -0.13222 0.00000 0.00001 128 4YY 0.00000 0.00003 0.05116 0.00000 0.00000 129 4ZZ 0.00000 0.00006 0.09033 0.00000 -0.00001 130 4XY 0.00000 0.00004 0.07678 0.00000 0.00001 131 4XZ 0.04640 -0.31411 0.00019 0.33828 0.38772 132 4YZ -0.02835 0.02660 -0.00003 -0.03834 0.80764 133 15 H 1S -0.00001 0.00033 0.55628 0.00002 0.00000 134 2S -0.00001 0.00030 0.51219 0.00001 0.00000 135 16 H 1S 0.00000 -0.00008 -0.13191 0.00000 0.00000 136 2S 0.00001 -0.00027 -0.46976 -0.00002 0.00000 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.75067 1.79093 1.81502 1.89695 1.90566 1 1 C 1S -0.01210 0.00889 0.00662 -0.06760 0.00683 2 2S -0.39778 -0.06882 0.14140 -1.05717 -0.40156 3 2PX 0.14603 0.24637 0.01350 -0.13327 0.00297 4 2PY 0.01328 0.11830 -0.43339 0.00127 0.00055 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 6 3S 0.34545 -0.43794 -0.33925 9.97846 0.78764 7 3PX -1.50337 -1.17743 0.74210 7.39491 0.26723 8 3PY -0.89951 -1.11475 2.95928 1.08392 -0.06442 9 3PZ 0.00002 0.00002 -0.00004 -0.00006 0.00000 10 4XX 0.14491 0.41318 -0.13741 0.00954 0.17998 11 4YY 0.15371 -0.39139 0.04656 -0.02328 -0.04479 12 4ZZ -0.42176 -0.02317 0.13147 0.12114 -0.15451 13 4XY 0.11960 0.12383 0.31673 -0.00686 0.02124 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00001 0.00001 0.00000 0.00000 0.00000 16 2 C 1S -0.01571 -0.00636 -0.00362 0.07062 0.00741 17 2S -0.17990 0.12095 -0.00702 1.17081 -0.11886 18 2PX -0.08851 -0.06839 -0.23739 0.05471 -0.16009 19 2PY -0.03917 0.00756 0.08243 0.07899 0.00664 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.67840 0.65216 1.17965 -10.88067 -0.04875 22 3PX 0.72926 0.85667 -0.73724 -2.51491 0.49965 23 3PY 0.37818 0.28887 0.08572 -6.48836 -0.25395 24 3PZ -0.00001 -0.00001 0.00000 0.00011 0.00000 25 4XX 0.16880 -0.22196 0.07073 0.00130 0.05053 26 4YY 0.11862 0.23677 -0.20794 -0.02884 -0.02855 27 4ZZ -0.37392 0.06180 0.17196 -0.11702 -0.02500 28 4XY 0.11004 0.16072 0.27799 -0.01380 -0.11858 29 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00856 0.00529 0.00583 -0.07788 0.00787 32 2S -0.14050 0.31821 0.21498 -1.22332 -0.02240 33 2PX 0.10528 -0.09039 0.07074 0.05377 -0.16298 34 2PY -0.02044 -0.00751 0.17504 -0.06557 -0.01643 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.63546 -1.45967 0.20807 10.91509 -0.32074 37 3PX 0.32506 0.73706 -0.17200 -4.43660 0.17297 38 3PY -0.25081 -0.29219 -0.46322 5.21712 0.53097 39 3PZ 0.00000 0.00000 0.00001 -0.00005 -0.00001 40 4XX 0.19812 -0.09483 0.24765 0.03719 -0.01126 41 4YY 0.03744 -0.00168 -0.30857 0.05733 -0.14964 42 4ZZ -0.32864 0.14296 0.10432 0.02545 0.13877 43 4XY -0.04051 -0.14974 -0.09808 -0.03766 0.42059 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YZ -0.00001 0.00000 0.00001 0.00000 0.00000 46 4 C 1S -0.01708 -0.00781 0.00806 0.06831 0.01382 47 2S -0.24816 0.03857 0.12950 1.12410 -0.06919 48 2PX 0.07479 -0.02505 0.01561 -0.03734 -0.06084 49 2PY -0.04353 0.00930 -0.25901 0.00728 -0.02109 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.97514 0.86961 -0.58101 -10.54391 -0.74393 52 3PX -0.44970 -0.75621 0.30619 6.67029 -0.25505 53 3PY 0.05530 -0.06580 0.17237 1.14629 -0.02411 54 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 55 4XX 0.16249 0.04667 0.07175 0.03429 -0.54267 56 4YY 0.07832 -0.16853 -0.14812 -0.00308 0.30385 57 4ZZ -0.32211 0.17011 0.10396 -0.17850 0.18062 58 4XY -0.09381 0.04665 -0.30550 0.00820 -0.21188 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ -0.00001 0.00001 0.00001 0.00000 0.00000 61 5 C 1S -0.00561 0.00787 -0.00305 -0.07674 0.00852 62 2S -0.04068 0.40949 -0.16192 -1.21232 -0.04679 63 2PX -0.03808 -0.09993 -0.16161 0.03285 -0.17836 64 2PY 0.05868 -0.05443 0.09810 0.09229 -0.01130 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.90691 -1.54964 0.86691 10.79747 -0.24716 67 3PX 0.37517 0.50629 0.05335 -2.31417 0.34572 68 3PY 0.64387 0.83335 -0.94173 -6.33474 -0.47847 69 3PZ -0.00001 -0.00001 0.00001 0.00010 0.00001 70 4XX 0.04928 -0.16299 -0.22348 0.01563 0.16591 71 4YY 0.18604 0.06456 0.14251 0.10100 -0.32195 72 4ZZ -0.32669 0.14607 0.11320 0.00440 0.13132 73 4XY -0.08394 0.08641 -0.25720 0.04411 -0.30085 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ -0.00001 0.00000 0.00000 0.00000 0.00001 76 6 C 1S -0.02259 -0.01569 0.02145 0.06785 0.00523 77 2S -0.27865 0.09587 0.25491 1.15111 -0.06670 78 2PX -0.03398 -0.10088 0.22254 0.04395 -0.12961 79 2PY 0.09980 -0.08722 0.13356 -0.06758 -0.09213 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 1.76178 1.82238 -2.67849 -10.47603 0.04631 82 3PX 0.56262 0.46747 -0.13141 -4.49333 0.24136 83 3PY -0.80924 -0.52561 1.04355 5.24217 0.41038 84 3PZ 0.00001 0.00001 -0.00002 -0.00005 -0.00001 85 4XX 0.00790 -0.09783 -0.26601 0.00282 -0.03886 86 4YY 0.25116 0.07545 0.23960 -0.00596 0.06264 87 4ZZ -0.35115 0.10556 0.05477 -0.13341 -0.01531 88 4XY -0.00899 -0.29708 0.09315 -0.00606 0.12304 89 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 90 4YZ -0.00001 0.00000 0.00000 -0.00001 0.00000 91 7 H 1S -0.08342 -0.20090 -0.07988 -0.46548 0.06784 92 2S 0.14620 0.21350 -0.15107 -1.57117 -0.03532 93 8 H 1S -0.12111 -0.10800 -0.06683 0.40449 0.45339 94 2S -0.14787 -0.09972 -0.07332 1.51364 0.04561 95 9 H 1S -0.08113 0.01790 -0.00323 -0.50798 0.57209 96 2S 0.00841 0.20567 -0.05168 -1.50553 0.02530 97 10 H 1S -0.14739 -0.14792 0.12542 0.36477 0.43504 98 2S -0.24075 -0.17451 0.23139 1.49595 0.05794 99 11 H 1S -0.07422 -0.24443 0.03033 -0.49820 0.04941 100 2S 0.22324 0.18608 -0.08094 -1.60498 -0.08627 101 12 C 1S -0.00380 0.01101 -0.00194 0.00211 0.00204 102 2S -0.13825 -0.28830 -0.03338 0.29002 -0.11004 103 2PX -0.11261 -0.27477 0.01436 0.22282 -0.11182 104 2PY -0.03979 -0.01922 0.05060 0.05751 0.02911 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.67930 -0.48688 0.59546 2.23214 0.01991 107 3PX -0.73426 0.06290 1.13166 0.57720 0.38813 108 3PY 0.15317 0.20380 -0.71300 0.54020 0.04837 109 3PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 110 4XX 0.16864 0.29828 0.02047 0.07887 0.18286 111 4YY 0.10426 -0.17304 -0.13955 -0.17305 -0.18570 112 4ZZ -0.35729 -0.16692 0.10533 0.06915 -0.01168 113 4XY 0.03291 0.22499 -0.18044 0.08736 0.12398 114 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.03119 0.12737 0.05692 0.14013 0.11858 117 2S 0.01336 0.05967 -0.22206 0.08584 0.05324 118 14 C 1S -0.00935 -0.00536 0.00226 0.00130 0.00043 119 2S -0.07495 0.00452 0.01240 0.07884 0.03875 120 2PX -0.02560 0.09382 0.02600 0.07623 0.07673 121 2PY 0.08637 0.07559 0.04503 0.04240 0.04125 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.09683 0.08379 0.71976 -0.45673 0.09580 124 3PX -0.17530 -0.02663 -0.00775 -0.13082 0.06448 125 3PY 0.17586 0.04318 -0.49691 0.03964 -0.04111 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.06129 -0.13992 -0.00959 -0.14253 -0.18983 128 4YY 0.15206 0.24433 -0.01074 0.08626 0.16564 129 4ZZ -0.26506 -0.08385 -0.00548 0.07085 0.04461 130 4XY 0.03038 0.05046 -0.08793 -0.00595 0.01083 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 15 H 1S -0.15037 -0.26396 0.07646 -0.08558 -0.16513 134 2S -0.06383 0.05638 0.12428 0.12368 0.10695 135 16 H 1S -0.05500 0.10176 -0.03876 0.14058 0.14225 136 2S -0.12075 -0.05382 -0.12466 -0.02227 -0.00712 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.94713 1.97441 1.98864 2.00216 2.05035 1 1 C 1S 0.00000 0.01085 -0.01554 -0.01775 0.01753 2 2S -0.00001 0.13393 -0.13121 -0.13728 -0.32953 3 2PX 0.00000 0.12723 -0.31935 -0.21167 -0.21347 4 2PY 0.00001 0.18052 0.13985 -0.06597 -0.02816 5 2PZ 0.06012 0.00000 0.00000 0.00000 0.00000 6 3S 0.00005 -1.36639 1.63643 1.50354 -0.52822 7 3PX -0.00002 -1.95785 3.42734 2.23541 0.99997 8 3PY -0.00003 -0.53285 -0.62760 0.88548 -0.06679 9 3PZ 0.71642 0.00001 -0.00001 -0.00002 -0.00001 10 4XX 0.00000 -0.02282 0.05266 -0.00796 -0.09486 11 4YY 0.00000 0.02162 -0.05055 0.10238 0.03005 12 4ZZ 0.00000 -0.00661 0.00998 -0.08027 -0.04855 13 4XY 0.00000 0.06697 -0.16186 0.38043 0.01991 14 4XZ 0.00184 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04168 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00558 0.02230 0.01124 0.00558 17 2S 0.00000 -0.05098 0.14469 0.57761 0.28635 18 2PX 0.00000 -0.06334 -0.08131 0.04544 0.20509 19 2PY 0.00000 0.16913 -0.05065 0.22605 0.13553 20 2PZ 0.01753 0.00000 0.00000 0.00000 0.00000 21 3S -0.00004 1.35015 -2.96784 -2.15621 -0.58388 22 3PX 0.00001 0.53786 0.29783 -0.75236 -0.44547 23 3PY -0.00001 1.25836 -1.61727 -1.66491 -0.09837 24 3PZ -0.36307 -0.00002 0.00002 0.00003 0.00000 25 4XX 0.00000 0.14075 0.01228 -0.03852 -0.12815 26 4YY -0.00001 -0.38855 -0.08471 -0.06713 -0.02753 27 4ZZ 0.00001 0.23644 -0.00437 0.16182 0.21174 28 4XY 0.00000 -0.20868 -0.18567 0.02232 -0.44345 29 4XZ 0.15150 0.00000 0.00000 0.00000 0.00001 30 4YZ -0.50493 0.00001 0.00000 0.00000 0.00001 31 3 C 1S 0.00000 0.01496 -0.00496 0.00071 0.00132 32 2S 0.00000 0.24154 0.05113 -0.20851 0.20170 33 2PX 0.00000 0.03200 -0.06157 -0.07833 -0.09597 34 2PY 0.00000 0.15985 0.17325 -0.13957 0.07683 35 2PZ -0.02984 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -2.14923 1.36127 1.88358 -0.20002 37 3PX -0.00001 0.20157 -0.67579 -0.65617 0.18264 38 3PY 0.00001 -0.95008 1.13279 1.00353 -0.22812 39 3PZ 0.06909 0.00001 -0.00001 -0.00001 0.00000 40 4XX 0.00000 -0.04300 0.03620 -0.26391 -0.37213 41 4YY 0.00000 -0.16634 -0.21697 0.13624 0.36551 42 4ZZ 0.00000 0.13795 0.24718 0.13491 0.05477 43 4XY 0.00000 0.33951 0.24920 0.01478 0.11390 44 4XZ -0.13640 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.09921 0.00000 0.00001 0.00000 -0.00001 46 4 C 1S 0.00000 -0.01462 0.02241 0.01925 -0.00121 47 2S 0.00000 -0.18608 0.28337 0.31032 -0.54062 48 2PX 0.00000 -0.01489 -0.05036 -0.09464 0.34043 49 2PY 0.00000 0.18942 0.05564 0.07365 0.07495 50 2PZ 0.01206 0.00000 0.00000 0.00000 0.00000 51 3S -0.00001 1.63455 -2.25587 -2.00103 0.97495 52 3PX 0.00002 -0.79748 1.21028 1.10817 -0.47331 53 3PY 0.00000 -0.80454 0.21911 -0.15525 -0.10763 54 3PZ 0.05453 0.00002 -0.00001 0.00000 0.00000 55 4XX 0.00000 0.06687 -0.03974 -0.25944 0.31533 56 4YY 0.00000 0.00266 -0.09464 0.09698 -0.15285 57 4ZZ 0.00000 -0.05393 0.12249 0.15035 -0.23366 58 4XY 0.00000 -0.01101 -0.22315 0.29946 0.14448 59 4XZ -0.20741 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.05184 0.00000 0.00001 0.00000 0.00000 61 5 C 1S 0.00000 -0.00216 -0.00643 -0.01029 0.00049 62 2S 0.00000 -0.07204 -0.18573 0.09285 0.24346 63 2PX 0.00000 0.01306 -0.16547 -0.02302 -0.05449 64 2PY 0.00000 0.17867 0.10254 -0.16224 -0.13763 65 2PZ -0.02210 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 -0.89315 2.64840 1.35522 -0.24033 67 3PX 0.00000 0.63768 -0.32126 -0.10800 0.07449 68 3PY 0.00000 0.89490 -1.16165 -0.90731 0.39383 69 3PZ 0.06040 -0.00002 0.00002 0.00001 -0.00001 70 4XX 0.00000 -0.09194 -0.22394 0.15514 -0.18717 71 4YY 0.00001 0.38906 0.23859 -0.20902 0.19687 72 4ZZ 0.00000 -0.30605 0.05314 0.14096 0.05121 73 4XY 0.00000 0.28092 0.01384 0.12093 -0.32396 74 4XZ -0.13542 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.06641 -0.00001 0.00000 0.00001 0.00000 76 6 C 1S 0.00000 -0.01978 0.01461 0.01174 0.00296 77 2S 0.00000 -0.36619 0.46746 -0.17804 0.19140 78 2PX 0.00000 -0.01597 0.11316 -0.14195 0.19783 79 2PY 0.00000 0.19636 -0.03146 0.22629 -0.00803 80 2PZ 0.02301 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 2.27095 -2.15828 -1.66188 -0.19277 82 3PX -0.00001 0.64312 -1.92770 -0.38528 -0.48054 83 3PY -0.00001 -0.98838 1.29243 1.00510 -0.32363 84 3PZ -0.34115 0.00001 -0.00001 -0.00002 0.00001 85 4XX 0.00000 0.14322 -0.08506 -0.04590 -0.36825 86 4YY 0.00001 0.16830 0.04865 0.17377 0.25061 87 4ZZ -0.00001 -0.26638 0.07497 -0.22380 0.15598 88 4XY 0.00000 -0.36759 -0.18006 -0.12336 0.28805 89 4XZ -0.02457 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.43174 -0.00001 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.50040 0.10307 -0.10920 0.23942 92 2S 0.00000 0.26686 -0.36664 -0.43054 -0.09176 93 8 H 1S 0.00000 0.31819 0.41090 0.09073 0.00279 94 2S 0.00000 -0.23330 0.27596 0.23806 -0.07502 95 9 H 1S -0.00001 0.00388 0.02185 0.07755 -0.28874 96 2S 0.00000 0.20382 -0.27030 -0.25005 0.15330 97 10 H 1S -0.00001 -0.51928 -0.13074 0.16734 -0.00801 98 2S 0.00000 -0.17936 0.25205 0.19551 -0.09920 99 11 H 1S 0.00000 -0.33505 -0.36015 -0.24822 0.19436 100 2S 0.00000 0.34090 -0.49295 -0.19046 -0.01659 101 12 C 1S 0.00000 0.01333 -0.02475 -0.02319 -0.00877 102 2S 0.00001 0.09637 -0.17919 -0.35316 -0.10133 103 2PX 0.00000 0.01072 -0.04656 0.03149 0.04885 104 2PY 0.00000 0.07530 -0.09121 -0.11799 0.01976 105 2PZ 0.03483 0.00000 0.00000 0.00000 0.00000 106 3S -0.00004 -1.26250 1.95847 1.63266 0.92865 107 3PX -0.00003 -0.43802 1.09116 0.47928 0.40434 108 3PY -0.00001 -0.25747 0.32199 0.59959 0.43020 109 3PZ -0.38810 0.00001 -0.00001 -0.00001 0.00000 110 4XX -0.00001 0.06907 -0.19603 0.02838 0.12906 111 4YY -0.00001 -0.25259 0.49779 0.09961 -0.08728 112 4ZZ 0.00001 0.16958 -0.30063 -0.24490 -0.02259 113 4XY -0.00001 -0.07851 0.14918 -0.40674 0.01277 114 4XZ -0.49280 0.00001 0.00000 0.00000 0.00000 115 4YZ -0.47399 0.00001 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.21234 -0.47292 0.06791 0.10230 117 2S 0.00000 -0.07289 0.21091 0.06192 0.08080 118 14 C 1S 0.00000 0.00655 -0.02008 -0.01649 -0.00296 119 2S 0.00000 0.05051 -0.10567 -0.23891 -0.02116 120 2PX 0.00000 0.08282 -0.08267 -0.21406 0.00368 121 2PY 0.00000 0.03033 -0.06227 0.14161 0.06155 122 2PZ -0.02221 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.05484 0.40652 -0.04752 -0.13501 124 3PX 0.00001 0.18912 -0.35791 -0.20597 -0.20912 125 3PY 0.00001 0.05834 -0.28411 -0.42117 -0.06737 126 3PZ 0.13807 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.21834 0.40499 0.26443 -0.08539 128 4YY 0.00000 0.03557 -0.05849 -0.07958 0.17821 129 4ZZ 0.00000 0.18272 -0.36015 -0.33666 -0.10196 130 4XY 0.00000 -0.16302 0.24475 -0.19638 0.02598 131 4XZ 0.30843 0.00000 -0.00001 -0.00001 0.00000 132 4YZ 0.17771 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.03291 0.08665 0.14779 -0.10487 134 2S 0.00000 -0.03501 -0.00139 0.12966 0.06111 135 16 H 1S 0.00001 0.25096 -0.47977 -0.17809 0.01177 136 2S 0.00000 -0.00226 -0.10760 -0.12717 -0.08417 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.11801 2.14023 2.15388 2.17096 2.19463 1 1 C 1S -0.03599 0.00000 -0.01832 0.00079 0.00000 2 2S -0.53273 0.00001 -0.33226 0.01288 0.00000 3 2PX -0.15146 0.00000 -0.09835 -0.01762 0.00000 4 2PY 0.01256 0.00000 -0.02433 -0.04378 0.00000 5 2PZ 0.00000 0.01431 0.00000 0.00000 -0.02518 6 3S 1.72458 -0.00004 0.27531 -0.24676 0.00002 7 3PX -0.48915 -0.00005 1.50480 1.69691 -0.00002 8 3PY -0.52038 -0.00001 0.85897 -1.10120 -0.00005 9 3PZ 0.00001 0.02839 -0.00002 0.00000 0.06952 10 4XX 0.26680 0.00000 -0.19325 -0.16855 0.00000 11 4YY 0.13150 0.00000 0.44471 0.16350 -0.00001 12 4ZZ -0.43636 0.00000 -0.32253 -0.02929 0.00001 13 4XY -0.16178 0.00000 -0.02785 -0.15560 0.00000 14 4XZ 0.00000 0.03097 -0.00001 0.00001 -0.42998 15 4YZ -0.00001 0.40295 -0.00001 0.00000 -0.18330 16 2 C 1S -0.00777 0.00000 -0.01917 0.02898 0.00000 17 2S -0.14357 0.00000 -0.29836 0.25518 0.00001 18 2PX 0.20853 0.00000 0.07591 0.23307 0.00000 19 2PY -0.17027 0.00000 -0.12658 -0.03914 0.00000 20 2PZ 0.00000 0.03842 0.00000 0.00000 0.02111 21 3S -0.09234 0.00002 0.23088 -1.50947 -0.00004 22 3PX -0.03472 -0.00001 0.20744 0.17500 0.00002 23 3PY 0.07560 0.00001 0.09059 -0.92027 -0.00002 24 3PZ 0.00000 0.25524 0.00001 0.00001 0.00333 25 4XX -0.15012 0.00000 0.41613 -0.21664 -0.00001 26 4YY 0.31292 0.00001 -0.23048 0.00620 0.00001 27 4ZZ -0.20604 -0.00001 -0.25172 0.24516 0.00001 28 4XY -0.09650 0.00001 -0.08153 0.02476 0.00001 29 4XZ 0.00000 0.29627 0.00001 0.00000 0.07557 30 4YZ 0.00000 0.38184 0.00001 0.00000 0.13723 31 3 C 1S 0.00916 0.00000 0.00215 0.03426 0.00000 32 2S 0.34983 0.00000 -0.11106 0.47184 0.00000 33 2PX -0.05680 -0.00001 0.28477 -0.14468 -0.00001 34 2PY 0.20712 -0.00001 0.13411 0.12480 0.00000 35 2PZ 0.00000 -0.03171 0.00000 0.00000 -0.01583 36 3S -0.02861 -0.00001 0.27910 -0.38444 -0.00001 37 3PX 0.15691 0.00000 0.00833 0.21932 0.00001 38 3PY -0.02891 -0.00001 0.19911 -0.29763 0.00000 39 3PZ 0.00000 -0.28089 -0.00001 0.00000 0.13324 40 4XX -0.12922 0.00000 0.05383 -0.12556 0.00000 41 4YY -0.08418 0.00000 -0.03605 -0.24030 0.00001 42 4ZZ 0.31375 0.00000 -0.04577 0.49546 0.00000 43 4XY -0.06866 0.00001 -0.07427 -0.23164 0.00000 44 4XZ 0.00001 0.43310 0.00001 0.00001 0.07055 45 4YZ 0.00001 -0.30849 0.00000 0.00001 0.26195 46 4 C 1S 0.02019 0.00000 0.03209 0.01306 0.00000 47 2S 0.25803 -0.00002 0.48238 0.21883 -0.00001 48 2PX -0.03828 0.00001 -0.19301 -0.04695 0.00000 49 2PY -0.08987 0.00000 0.10354 -0.26199 -0.00001 50 2PZ 0.00000 0.00589 0.00000 0.00000 -0.04268 51 3S -0.76941 0.00004 -0.81639 -0.36795 0.00001 52 3PX 0.52701 -0.00003 0.68137 0.31434 -0.00001 53 3PY 0.14971 0.00000 0.11330 0.02778 -0.00001 54 3PZ -0.00001 0.04417 -0.00001 0.00000 -0.33154 55 4XX 0.05997 0.00000 -0.00157 0.06017 0.00000 56 4YY -0.28690 0.00000 -0.32527 -0.17181 0.00000 57 4ZZ 0.23995 -0.00001 0.44148 0.17800 -0.00001 58 4XY -0.13960 -0.00001 0.23136 -0.09567 0.00000 59 4XZ 0.00000 -0.03596 0.00001 0.00000 0.57117 60 4YZ 0.00001 -0.26759 0.00000 0.00000 -0.12834 61 5 C 1S 0.00133 0.00000 0.02864 -0.02229 0.00000 62 2S -0.09345 -0.00001 0.46324 -0.38072 -0.00001 63 2PX 0.15756 0.00000 0.09797 0.25124 0.00000 64 2PY 0.01388 0.00001 -0.24577 0.07529 0.00001 65 2PZ 0.00000 0.02460 0.00000 0.00000 0.04806 66 3S 0.12808 -0.00001 -0.25151 0.79199 0.00002 67 3PX 0.24809 0.00000 0.14099 -0.23184 -0.00001 68 3PY -0.33810 0.00001 0.32270 -0.37591 -0.00001 69 3PZ 0.00001 0.23965 0.00001 0.00001 0.29734 70 4XX -0.16823 0.00000 -0.21725 0.27221 0.00001 71 4YY 0.10318 -0.00001 -0.10620 0.01691 -0.00001 72 4ZZ 0.04299 0.00000 0.44705 -0.38304 0.00000 73 4XY -0.08865 -0.00001 0.22029 0.00741 -0.00001 74 4XZ 0.00000 -0.35395 -0.00001 -0.00001 0.09121 75 4YZ 0.00000 -0.34098 -0.00001 -0.00001 -0.52648 76 6 C 1S -0.01750 0.00000 0.00550 -0.02465 0.00000 77 2S -0.02142 0.00000 -0.08470 -0.37061 0.00000 78 2PX 0.11070 0.00000 0.19166 -0.17474 -0.00001 79 2PY 0.02810 -0.00001 0.24943 0.02936 0.00000 80 2PZ 0.00000 -0.04769 0.00000 0.00000 0.03744 81 3S 0.32555 0.00002 -0.64190 0.65210 0.00003 82 3PX 0.33485 0.00001 -0.06794 -0.15200 -0.00001 83 3PY -0.01519 -0.00002 0.41521 -0.38653 -0.00002 84 3PZ 0.00000 -0.29792 -0.00001 0.00001 -0.08603 85 4XX 0.14217 0.00000 -0.06212 0.30748 0.00000 86 4YY 0.04356 0.00001 0.09064 -0.13091 0.00000 87 4ZZ -0.19077 0.00000 -0.05410 -0.26719 0.00000 88 4XY 0.09219 -0.00001 0.05062 0.30272 -0.00001 89 4XZ -0.00001 -0.40126 -0.00001 -0.00001 -0.20974 90 4YZ 0.00000 0.39766 0.00000 0.00000 -0.20041 91 7 H 1S -0.18533 0.00000 0.17733 -0.02154 0.00000 92 2S 0.14820 0.00000 -0.03972 -0.23560 0.00000 93 8 H 1S 0.04575 0.00000 -0.05536 -0.00964 0.00000 94 2S -0.04610 0.00000 0.02942 -0.12484 0.00000 95 9 H 1S -0.04756 0.00000 -0.07520 -0.02799 0.00000 96 2S -0.15966 0.00001 -0.17877 -0.07037 0.00000 97 10 H 1S 0.00602 0.00000 -0.01600 -0.04559 0.00000 98 2S 0.06539 0.00000 -0.11835 0.10853 0.00000 99 11 H 1S 0.02617 0.00000 -0.01761 0.15625 0.00000 100 2S 0.09242 0.00000 -0.12346 -0.04692 0.00001 101 12 C 1S 0.00416 0.00000 -0.01055 -0.01935 0.00000 102 2S -0.11923 0.00000 0.12537 -0.01390 0.00000 103 2PX 0.02094 0.00000 0.02682 0.07650 0.00000 104 2PY -0.13898 0.00000 0.13662 0.08504 0.00000 105 2PZ 0.00000 0.03440 0.00000 0.00000 -0.08017 106 3S -0.24850 -0.00002 0.84211 1.05501 -0.00003 107 3PX -1.32040 -0.00002 0.91597 0.61772 -0.00002 108 3PY 0.28797 0.00000 -0.15355 0.82024 0.00000 109 3PZ 0.00001 0.04362 -0.00001 -0.00001 -0.23130 110 4XX -0.06566 0.00000 0.07664 0.14108 0.00000 111 4YY 0.10152 0.00000 -0.07979 -0.10106 0.00000 112 4ZZ -0.12006 0.00000 0.05668 -0.00804 0.00000 113 4XY -0.15059 0.00000 0.13373 -0.02079 0.00000 114 4XZ 0.00000 -0.06306 0.00000 0.00000 -0.04467 115 4YZ 0.00000 0.09868 -0.00001 0.00000 -0.42131 116 13 H 1S -0.02139 0.00000 -0.01060 0.16747 0.00000 117 2S -0.03382 0.00000 0.03484 0.28205 0.00000 118 14 C 1S 0.02064 0.00000 0.00116 -0.01915 0.00000 119 2S 0.10997 0.00000 0.06173 -0.19711 0.00000 120 2PX -0.02537 0.00000 0.05037 -0.09471 0.00000 121 2PY -0.02327 0.00000 0.02193 0.10718 0.00000 122 2PZ 0.00000 -0.01453 0.00000 0.00000 0.02116 123 3S -1.18855 -0.00001 0.28048 0.12588 0.00000 124 3PX 0.10729 0.00000 -0.07030 -0.13814 0.00000 125 3PY 0.30415 0.00000 -0.07651 -0.03781 0.00000 126 3PZ 0.00000 -0.04088 0.00000 0.00000 0.16489 127 4XX -0.08124 0.00000 -0.18817 -0.05989 0.00001 128 4YY -0.40831 0.00000 0.24886 0.41043 -0.00001 129 4ZZ 0.44827 0.00000 -0.02747 -0.37471 -0.00001 130 4XY -0.45498 0.00000 0.22811 0.25354 0.00000 131 4XZ 0.00001 -0.13162 0.00001 0.00000 0.39533 132 4YZ 0.00000 0.10551 -0.00001 0.00000 -0.18172 133 15 H 1S 0.38135 0.00000 -0.22316 -0.35270 0.00000 134 2S -0.10566 0.00000 0.13187 0.11325 -0.00001 135 16 H 1S 0.35914 0.00000 -0.00478 -0.12330 0.00000 136 2S 0.11303 0.00000 -0.03736 -0.04186 0.00000 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.23509 2.26944 2.31231 2.33197 2.37789 1 1 C 1S -0.01153 0.00000 0.00000 0.00000 0.00226 2 2S -0.13766 0.00000 0.00000 0.00000 -0.05221 3 2PX 0.02057 0.00000 0.00000 0.00000 0.21781 4 2PY -0.26002 0.00000 0.00000 0.00000 -0.07050 5 2PZ 0.00000 0.03002 0.08006 0.05405 0.00000 6 3S 0.10450 -0.00001 0.00001 -0.00003 0.78030 7 3PX -1.55281 0.00001 0.00002 -0.00010 4.52751 8 3PY -1.05792 -0.00001 0.00000 0.00003 -0.63765 9 3PZ 0.00003 0.14997 -0.02089 0.13055 -0.00002 10 4XX 0.15335 0.00000 0.00000 0.00001 -0.10705 11 4YY -0.02828 0.00001 0.00000 -0.00001 0.15479 12 4ZZ -0.14034 -0.00001 0.00000 0.00000 0.01025 13 4XY 0.15847 0.00000 0.00000 0.00001 -0.14349 14 4XZ 0.00000 -0.02588 -0.01194 0.47730 0.00001 15 4YZ 0.00000 0.44033 0.10300 -0.35887 -0.00001 16 2 C 1S 0.00898 0.00000 0.00000 0.00000 0.05932 17 2S 0.26697 0.00000 0.00000 -0.00001 0.42672 18 2PX 0.12249 0.00000 0.00000 0.00000 0.06111 19 2PY 0.10964 0.00000 0.00000 0.00000 -0.06780 20 2PZ 0.00000 0.04863 0.07117 -0.06413 0.00000 21 3S 0.20018 -0.00002 -0.00002 0.00010 -3.95545 22 3PX 0.89639 0.00001 0.00000 -0.00001 0.20834 23 3PY 0.11307 -0.00001 -0.00001 0.00005 -2.22461 24 3PZ -0.00001 -0.15113 0.16336 -0.20007 0.00003 25 4XX -0.03045 0.00000 0.00000 0.00000 0.07664 26 4YY -0.08301 -0.00001 0.00000 0.00000 -0.59749 27 4ZZ 0.19310 0.00001 -0.00001 0.00000 0.47491 28 4XY 0.15989 0.00000 0.00001 0.00000 0.09493 29 4XZ 0.00000 -0.31292 0.56595 0.24796 0.00000 30 4YZ 0.00000 -0.02512 0.08026 -0.44562 0.00001 31 3 C 1S 0.01824 0.00000 0.00000 0.00000 0.00689 32 2S 0.06016 0.00000 0.00000 0.00000 -0.14607 33 2PX 0.00907 0.00000 0.00000 0.00000 -0.03540 34 2PY -0.07098 0.00000 0.00000 0.00000 -0.11023 35 2PZ 0.00000 0.07828 -0.04246 -0.05617 0.00000 36 3S -0.99810 -0.00001 0.00001 -0.00003 1.18653 37 3PX 0.51851 0.00000 0.00000 0.00001 -0.62462 38 3PY -0.05939 0.00000 0.00000 -0.00001 0.51855 39 3PZ -0.00001 0.33084 -0.14897 0.11875 0.00000 40 4XX -0.24786 0.00000 0.00001 0.00000 0.15942 41 4YY 0.06698 0.00001 0.00000 0.00001 -0.20526 42 4ZZ 0.16543 -0.00001 -0.00001 0.00000 0.06621 43 4XY -0.14037 0.00000 0.00001 0.00000 -0.15984 44 4XZ 0.00001 -0.07822 0.61076 -0.12652 0.00000 45 4YZ -0.00001 0.59329 0.21401 0.04305 0.00000 46 4 C 1S -0.00172 0.00000 0.00000 0.00000 -0.00883 47 2S -0.06072 0.00000 0.00000 0.00000 0.07162 48 2PX 0.06196 0.00000 0.00000 0.00000 -0.04437 49 2PY -0.14594 0.00000 0.00000 0.00000 -0.10274 50 2PZ 0.00000 -0.03934 -0.08186 -0.04616 0.00000 51 3S 0.25046 0.00000 -0.00001 0.00001 -0.52550 52 3PX -0.14726 0.00000 0.00000 -0.00001 0.45034 53 3PY -0.09917 -0.00001 0.00000 -0.00001 0.12651 54 3PZ 0.00001 -0.30265 0.04692 -0.19416 0.00000 55 4XX -0.07595 0.00000 0.00000 0.00000 0.12227 56 4YY 0.05198 0.00001 0.00000 -0.00001 0.07874 57 4ZZ -0.01127 -0.00002 0.00000 0.00001 -0.15576 58 4XY 0.17353 0.00001 0.00000 0.00000 0.13348 59 4XZ -0.00001 0.35710 -0.01164 0.35762 0.00000 60 4YZ -0.00001 0.54213 0.11503 -0.40032 -0.00002 61 5 C 1S -0.01919 0.00000 0.00000 0.00000 -0.00519 62 2S -0.01096 0.00000 0.00000 0.00000 -0.04550 63 2PX 0.03749 0.00000 0.00000 0.00000 -0.07198 64 2PY -0.07968 0.00000 0.00000 0.00000 -0.03204 65 2PZ 0.00000 -0.04966 -0.07122 0.04919 0.00000 66 3S 0.13418 0.00001 0.00001 -0.00004 1.65405 67 3PX -0.12469 0.00000 0.00000 0.00002 -0.79702 68 3PY 0.10898 0.00001 -0.00001 0.00002 -0.48255 69 3PZ -0.00001 0.17336 -0.17756 0.19922 0.00001 70 4XX 0.16152 0.00000 0.00001 0.00000 0.21967 71 4YY -0.02909 -0.00001 0.00000 -0.00001 -0.17564 72 4ZZ -0.13765 0.00000 -0.00001 0.00001 -0.00093 73 4XY -0.16370 0.00000 0.00001 0.00000 0.07197 74 4XZ 0.00000 -0.11009 0.55982 0.31057 0.00001 75 4YZ 0.00001 -0.15525 0.09750 -0.42632 0.00000 76 6 C 1S -0.03378 0.00000 0.00000 0.00000 0.02592 77 2S -0.42049 -0.00001 0.00000 -0.00001 0.16137 78 2PX -0.06800 0.00000 0.00000 0.00000 -0.08600 79 2PY 0.07161 0.00000 0.00000 0.00000 0.01252 80 2PZ 0.00000 -0.04655 0.04506 0.05374 0.00000 81 3S 1.57114 0.00002 -0.00001 0.00005 -2.02593 82 3PX -0.21064 -0.00001 -0.00001 0.00004 -1.66620 83 3PY -1.25890 -0.00002 0.00001 -0.00002 0.89001 84 3PZ 0.00002 -0.19355 0.14638 -0.09699 0.00000 85 4XX -0.06254 0.00000 0.00000 0.00000 -0.08145 86 4YY 0.42767 0.00001 0.00000 0.00001 -0.15997 87 4ZZ -0.40928 -0.00001 -0.00001 -0.00001 0.17376 88 4XY -0.02511 0.00000 0.00001 0.00000 0.14882 89 4XZ 0.00000 0.05457 0.61217 -0.05411 0.00000 90 4YZ -0.00001 0.36626 0.21019 0.10442 0.00000 91 7 H 1S 0.07573 0.00000 0.00000 -0.00001 0.28469 92 2S 0.11515 0.00000 0.00000 0.00001 -0.63864 93 8 H 1S -0.04136 0.00000 0.00000 0.00000 -0.00831 94 2S -0.07115 0.00000 0.00000 0.00000 0.16040 95 9 H 1S 0.01428 0.00000 0.00000 0.00000 -0.13564 96 2S 0.01577 0.00000 0.00000 0.00000 -0.04434 97 10 H 1S 0.06098 0.00000 0.00000 0.00000 0.07143 98 2S -0.01138 0.00000 0.00000 0.00000 0.11474 99 11 H 1S -0.22162 0.00000 0.00000 0.00000 0.02861 100 2S 0.39448 0.00000 0.00000 0.00001 -0.54004 101 12 C 1S 0.03211 0.00000 0.00000 0.00000 -0.07989 102 2S 0.34573 0.00000 0.00000 0.00001 -0.59463 103 2PX -0.40161 0.00000 0.00000 0.00000 0.11977 104 2PY 0.19673 0.00000 0.00000 0.00000 -0.06060 105 2PZ 0.00000 0.05382 -0.01271 0.06599 0.00000 106 3S -1.20897 0.00003 0.00001 -0.00009 4.18653 107 3PX -0.64584 0.00001 0.00000 -0.00003 1.67725 108 3PY -0.53472 0.00001 0.00001 -0.00003 1.20828 109 3PZ 0.00001 0.06287 -0.02340 0.14634 -0.00001 110 4XX -0.21380 0.00000 0.00000 -0.00001 0.32365 111 4YY 0.19090 0.00000 0.00000 -0.00001 0.38264 112 4ZZ 0.17437 0.00000 0.00000 0.00002 -0.74803 113 4XY 0.30529 0.00001 0.00000 0.00000 0.35833 114 4XZ 0.00000 -0.27780 0.00055 -0.07355 -0.00002 115 4YZ 0.00000 0.15701 -0.06619 0.38349 0.00000 116 13 H 1S -0.23662 0.00000 0.00000 0.00001 -0.42977 117 2S -0.04292 0.00000 0.00000 -0.00001 0.46090 118 14 C 1S 0.03417 0.00000 0.00000 0.00000 0.01939 119 2S 0.23545 0.00000 0.00000 0.00000 0.09307 120 2PX 0.10593 0.00000 0.00000 0.00000 -0.03383 121 2PY -0.13252 0.00000 0.00000 0.00000 0.04509 122 2PZ 0.00000 -0.03654 0.00750 -0.03984 0.00000 123 3S -0.26050 -0.00002 0.00000 0.00003 -1.09014 124 3PX -0.39582 -0.00001 0.00000 0.00001 -0.43158 125 3PY 0.34976 0.00000 0.00000 0.00000 -0.27368 126 3PZ 0.00000 -0.09581 0.01482 -0.12511 0.00000 127 4XX 0.09224 -0.00001 0.00000 0.00000 -0.27425 128 4YY -0.40263 0.00000 0.00000 0.00000 0.00588 129 4ZZ 0.46891 0.00001 0.00000 0.00000 0.28387 130 4XY 0.48953 0.00001 0.00000 0.00001 -0.25246 131 4XZ 0.00000 -0.26106 0.04789 -0.32926 0.00000 132 4YZ 0.00000 0.23836 -0.02691 0.18467 0.00001 133 15 H 1S 0.27765 0.00000 0.00000 0.00000 0.15628 134 2S -0.28778 0.00000 0.00000 -0.00001 0.30469 135 16 H 1S -0.19642 0.00000 0.00000 -0.00001 0.26149 136 2S -0.03011 0.00000 0.00000 0.00000 -0.08382 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.50771 2.54291 2.59011 2.61301 2.64624 1 1 C 1S 0.00000 0.06517 0.01966 0.03796 0.03173 2 2S -0.00001 0.29459 -0.00234 -0.16761 0.01459 3 2PX 0.00001 -0.10957 0.02304 0.03504 0.04720 4 2PY 0.00001 -0.12129 -0.04828 0.06055 0.07520 5 2PZ -0.01947 0.00000 0.00000 0.00000 0.00000 6 3S 0.00012 -2.43291 -0.60481 -0.71456 0.13783 7 3PX 0.00009 -1.02796 0.18514 0.26583 1.81635 8 3PY 0.00008 -1.76940 1.57934 -0.08643 0.65092 9 3PZ 0.13884 0.00003 -0.00002 0.00000 -0.00002 10 4XX 0.00001 -0.20886 -0.05202 0.21288 -0.29741 11 4YY 0.00002 -0.27810 -0.06303 -0.45536 0.11603 12 4ZZ -0.00003 0.50612 0.12497 0.24067 0.25841 13 4XY 0.00002 -0.31941 0.17387 0.17542 0.33521 14 4XZ 0.62536 0.00004 0.00000 0.00000 -0.00001 15 4YZ 0.15645 0.00002 0.00000 0.00000 0.00003 16 2 C 1S 0.00000 -0.01006 -0.06716 0.00493 0.01222 17 2S 0.00001 -0.01969 -0.30869 0.13987 0.20894 18 2PX 0.00000 -0.00559 0.03973 -0.27905 -0.21961 19 2PY 0.00000 0.02097 0.04147 0.12197 0.12257 20 2PZ -0.00878 0.00000 0.00000 0.00000 0.00000 21 3S -0.00006 0.07928 2.85341 -0.94047 -2.00399 22 3PX -0.00004 0.45946 0.46050 -0.35687 -1.21052 23 3PY -0.00004 0.26493 1.06810 -0.31861 -1.17047 24 3PZ -0.12360 -0.00001 -0.00002 0.00001 0.00002 25 4XX -0.00001 0.07529 0.37381 0.15965 -0.27537 26 4YY -0.00001 0.01106 0.12718 -0.22012 0.25737 27 4ZZ 0.00002 -0.09117 -0.50491 0.02764 0.03372 28 4XY 0.00000 -0.07154 0.26532 -0.39012 -0.09957 29 4XZ 0.08600 0.00000 -0.00001 0.00001 -0.00002 30 4YZ -0.26570 -0.00001 -0.00001 0.00000 0.00001 31 3 C 1S 0.00000 -0.02676 0.05710 -0.04561 -0.07242 32 2S 0.00000 -0.18794 0.17017 -0.11676 -0.19427 33 2PX -0.00001 0.12842 0.20790 0.13992 -0.05280 34 2PY 0.00000 0.08033 -0.00171 0.26324 0.21321 35 2PZ 0.01881 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.90197 -2.06156 2.08080 4.13531 37 3PX -0.00002 -0.00319 0.76356 -0.63432 -1.00135 38 3PY -0.00001 0.72667 -0.62796 0.82937 1.76098 39 3PZ 0.10263 -0.00001 0.00001 -0.00001 -0.00002 40 4XX 0.00001 -0.05860 -0.31074 0.22495 0.01687 41 4YY -0.00001 0.29593 -0.20272 0.11490 0.48557 42 4ZZ 0.00000 -0.24823 0.43956 -0.32317 -0.46024 43 4XY 0.00001 -0.20920 0.22152 0.12232 0.26669 44 4XZ 0.04769 0.00000 0.00000 0.00000 -0.00003 45 4YZ 0.21482 0.00000 0.00001 0.00000 -0.00004 46 4 C 1S 0.00000 0.06513 0.02272 0.05285 0.07403 47 2S -0.00001 0.18428 0.07846 0.12634 0.32199 48 2PX -0.00001 0.13839 0.07235 0.06653 0.07528 49 2PY 0.00001 -0.11958 -0.25288 0.08552 0.30000 50 2PZ -0.01278 0.00000 0.00000 0.00000 0.00000 51 3S 0.00006 -2.13015 -0.87056 -1.89609 -3.98687 52 3PX -0.00003 0.97811 0.63855 1.08829 2.03624 53 3PY 0.00000 0.10737 -0.74722 0.48001 0.77679 54 3PZ -0.08648 -0.00001 0.00001 -0.00001 -0.00002 55 4XX 0.00002 -0.38974 -0.15146 0.28673 -0.26071 56 4YY 0.00001 -0.16024 0.00787 -0.57677 -0.26412 57 4ZZ -0.00003 0.54288 0.16141 0.35901 0.48923 58 4XY -0.00001 0.11002 0.52398 -0.00481 -0.29525 59 4XZ 0.06299 0.00001 -0.00001 0.00000 0.00001 60 4YZ 0.21714 0.00002 0.00000 0.00003 -0.00002 61 5 C 1S 0.00000 -0.03629 -0.08074 -0.01418 -0.02712 62 2S 0.00000 0.04378 -0.25015 -0.06438 -0.38418 63 2PX -0.00001 0.11975 -0.06210 0.26696 0.15695 64 2PY 0.00001 -0.19673 -0.17636 -0.10377 0.00826 65 2PZ -0.00215 0.00000 0.00000 0.00000 0.00000 66 3S -0.00003 0.99501 3.42353 0.88286 2.76387 67 3PX -0.00001 0.27228 -0.67221 -0.20335 -0.46019 68 3PY 0.00001 -0.34030 -1.49530 -0.46788 -1.49507 69 3PZ 0.09588 0.00001 0.00003 0.00001 0.00002 70 4XX -0.00001 0.08552 0.29085 0.19311 -0.19188 71 4YY -0.00001 0.21383 0.39492 -0.15574 0.37446 72 4ZZ 0.00002 -0.29339 -0.60988 -0.07965 -0.16863 73 4XY 0.00001 -0.36049 0.15321 -0.11882 0.16350 74 4XZ -0.19457 -0.00001 -0.00001 -0.00001 0.00003 75 4YZ -0.05312 -0.00001 -0.00002 0.00001 -0.00002 76 6 C 1S 0.00000 -0.05164 0.06511 -0.02376 0.01219 77 2S 0.00001 -0.20115 0.35340 -0.06405 0.20176 78 2PX 0.00001 -0.19600 -0.16306 -0.13719 0.08772 79 2PY 0.00001 -0.24480 -0.07873 -0.13644 0.11015 80 2PZ -0.05302 0.00000 0.00000 0.00000 0.00000 81 3S -0.00014 2.54709 -3.34607 0.15826 -2.14756 82 3PX 0.00000 -0.18452 -1.15467 -0.12624 -0.81636 83 3PY 0.00008 -1.49127 0.99835 -0.13265 0.90383 84 3PZ -0.15998 0.00002 -0.00001 0.00000 -0.00001 85 4XX 0.00001 -0.16377 -0.49736 0.19222 0.12984 86 4YY -0.00002 0.56785 0.01296 -0.05417 -0.25379 87 4ZZ 0.00001 -0.36983 0.47474 -0.19294 0.02615 88 4XY 0.00000 -0.08695 0.32115 0.29413 0.23317 89 4XZ -0.15363 -0.00001 0.00000 -0.00001 0.00002 90 4YZ 0.26223 -0.00001 0.00001 -0.00001 0.00002 91 7 H 1S 0.00000 0.05521 -0.18193 0.21811 -0.17563 92 2S -0.00001 0.11094 0.25461 -0.17375 -0.27295 93 8 H 1S 0.00001 -0.18565 0.24230 -0.01936 -0.01422 94 2S 0.00000 0.19190 -0.33600 0.23706 0.42489 95 9 H 1S -0.00001 0.21655 -0.01342 -0.17251 0.14760 96 2S 0.00001 -0.29833 -0.10997 -0.19962 -0.53975 97 10 H 1S 0.00000 -0.03413 -0.25663 0.11171 -0.17918 98 2S 0.00000 0.04073 0.47023 0.05323 0.39092 99 11 H 1S 0.00001 -0.23110 0.25772 0.09826 0.08563 100 2S -0.00002 0.34942 -0.39103 -0.05912 -0.28038 101 12 C 1S 0.00000 -0.00341 -0.00033 0.00898 -0.06789 102 2S 0.00000 -0.09863 -0.07164 -0.19296 -0.04457 103 2PX -0.00002 0.34745 0.04575 0.03457 -0.20534 104 2PY 0.00001 -0.13869 -0.05656 -0.19201 0.26138 105 2PZ -0.02971 0.00000 0.00000 0.00000 0.00000 106 3S 0.00008 -0.42712 0.17130 -0.24623 3.31092 107 3PX 0.00002 -0.26684 0.86198 0.84501 -0.04158 108 3PY 0.00001 0.17150 -0.56378 -0.07266 1.16567 109 3PZ -0.10772 0.00000 0.00000 -0.00001 0.00000 110 4XX 0.00003 -0.27057 0.05087 0.26972 0.38174 111 4YY 0.00000 0.23911 -0.08038 -0.43266 0.17854 112 4ZZ -0.00002 -0.01323 0.00451 0.08502 -0.53013 113 4XY -0.00001 0.28343 0.17223 0.31732 -0.30076 114 4XZ 0.76126 0.00003 0.00001 0.00000 -0.00001 115 4YZ -0.23885 -0.00001 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 -0.16704 -0.06337 0.16060 -0.06065 117 2S 0.00000 0.11403 -0.13287 -0.03595 0.14084 118 14 C 1S 0.00000 -0.01513 -0.00202 -0.02129 0.05470 119 2S 0.00000 0.07397 0.11578 0.02240 -0.04298 120 2PX -0.00001 0.16443 0.12949 0.16688 -0.31924 121 2PY 0.00001 -0.14595 -0.06273 -0.10331 0.27927 122 2PZ 0.09886 0.00000 0.00000 0.00000 0.00000 123 3S -0.00004 0.10650 0.59632 0.81708 -2.09948 124 3PX -0.00002 0.18252 0.01120 0.11362 -0.98894 125 3PY 0.00000 0.08181 -0.40889 -0.60030 0.41682 126 3PZ 0.14558 0.00001 0.00000 0.00000 0.00001 127 4XX 0.00001 -0.20466 0.11538 0.62928 -0.30434 128 4YY -0.00001 0.35274 -0.10724 -0.44143 -0.09535 129 4ZZ 0.00001 -0.12677 -0.00214 -0.17988 0.44208 130 4XY 0.00002 -0.43070 -0.12668 -0.17043 0.49138 131 4XZ 0.38720 0.00002 0.00000 -0.00001 0.00001 132 4YZ -0.42433 -0.00001 0.00000 0.00000 -0.00001 133 15 H 1S 0.00001 -0.12894 0.11300 0.29142 0.10869 134 2S 0.00001 -0.10806 0.10073 0.06624 0.09238 135 16 H 1S -0.00001 0.24154 -0.05888 -0.30189 0.05035 136 2S 0.00000 -0.02505 -0.08896 -0.00511 -0.10423 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.66076 2.74739 2.75523 2.77397 2.86781 1 1 C 1S 0.00000 -0.00634 0.07451 0.06716 -0.03541 2 2S 0.00000 -0.31839 0.30391 0.27836 -0.19003 3 2PX 0.00000 -0.15248 -0.16980 -0.20034 -0.10540 4 2PY 0.00000 0.01998 -0.27531 0.29673 0.06235 5 2PZ -0.00849 0.00000 0.00000 0.00000 0.00000 6 3S -0.00004 0.66861 -4.53756 -3.80257 2.55336 7 3PX -0.00011 0.42190 -2.80261 -2.17699 0.64619 8 3PY -0.00003 0.08284 -2.39592 1.75455 0.62805 9 3PZ 0.02236 0.00000 0.00004 -0.00001 -0.00001 10 4XX 0.00002 -0.13135 0.04782 -0.17476 0.42424 11 4YY 0.00000 0.05884 -0.47528 -0.16697 -0.27063 12 4ZZ -0.00002 -0.04887 0.41337 0.37572 -0.14388 13 4XY -0.00001 0.03296 -0.10274 0.49496 -0.15658 14 4XZ -0.01670 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.55467 0.00000 0.00001 0.00000 0.00000 16 2 C 1S 0.00000 0.03442 -0.00917 -0.10657 0.02143 17 2S -0.00001 0.03597 -0.31738 -0.28845 0.09127 18 2PX 0.00001 -0.25333 -0.31255 -0.06280 -0.15957 19 2PY 0.00000 -0.05053 0.04149 0.24107 -0.10492 20 2PZ -0.00477 0.00000 0.00000 0.00000 0.00000 21 3S 0.00013 -2.17530 1.87478 5.58126 -2.54963 22 3PX 0.00006 -1.43854 0.55035 -0.08546 -1.46468 23 3PY 0.00008 -0.40814 1.56747 2.72954 -0.83466 24 3PZ -0.01910 0.00001 -0.00002 -0.00004 0.00002 25 4XX 0.00001 -0.56077 -0.36727 0.45349 -0.08192 26 4YY -0.00001 0.32808 0.41361 0.11121 -0.20365 27 4ZZ -0.00001 0.19317 -0.02597 -0.59454 0.10130 28 4XY -0.00001 -0.54974 0.08581 -0.47780 -0.26810 29 4XZ -0.51103 0.00001 0.00000 0.00000 0.00001 30 4YZ 0.14985 0.00000 -0.00001 -0.00001 0.00001 31 3 C 1S 0.00000 -0.03525 0.00793 0.05551 -0.02413 32 2S 0.00001 -0.10969 0.30372 0.37216 -0.31511 33 2PX 0.00001 -0.36681 -0.17503 0.24077 -0.11417 34 2PY -0.00001 -0.11384 -0.11183 0.21249 -0.17989 35 2PZ 0.00307 0.00000 0.00000 0.00000 0.00000 36 3S -0.00021 2.48194 -2.67223 -3.15506 2.21250 37 3PX 0.00005 -1.41817 0.49730 1.47632 -1.99015 38 3PY -0.00009 0.16121 -1.41625 -1.63361 0.15464 39 3PZ 0.01195 0.00000 0.00002 0.00002 0.00001 40 4XX 0.00000 0.63831 0.38398 -0.25561 0.56400 41 4YY -0.00003 -0.33537 -0.47037 -0.00644 -0.48669 42 4ZZ 0.00003 -0.20346 0.01009 0.30646 -0.10045 43 4XY -0.00002 -0.29174 0.52330 -0.11620 -0.19596 44 4XZ -0.42565 0.00000 -0.00001 0.00001 0.00000 45 4YZ -0.33226 0.00000 0.00001 0.00001 0.00001 46 4 C 1S 0.00000 -0.00409 -0.04591 -0.02411 0.03625 47 2S -0.00002 0.35219 -0.29038 -0.21367 0.18014 48 2PX 0.00000 -0.20721 -0.14980 -0.03688 0.12645 49 2PY -0.00002 -0.03243 0.16287 -0.11081 -0.44478 50 2PZ 0.00010 0.00000 0.00000 0.00000 0.00001 51 3S 0.00019 -0.67525 4.02125 2.60801 -2.49437 52 3PX -0.00009 0.89510 -1.95427 -1.35451 1.74202 53 3PY -0.00004 0.26175 -0.37274 0.10435 -1.25734 54 3PZ -0.00605 -0.00001 0.00002 0.00001 0.00001 55 4XX 0.00002 -0.18394 0.42049 0.42683 -0.17450 56 4YY -0.00001 0.29249 -0.07451 -0.23715 0.00273 57 4ZZ -0.00001 -0.03854 -0.24059 -0.11593 0.17135 58 4XY 0.00002 -0.16493 0.24711 -0.21558 0.75230 59 4XZ 0.09743 0.00000 -0.00001 0.00000 -0.00001 60 4YZ -0.52032 -0.00001 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.03751 0.06387 -0.00515 -0.05505 62 2S 0.00002 -0.12783 0.41393 0.14356 -0.09946 63 2PX 0.00000 -0.43349 0.19186 -0.22602 0.20990 64 2PY 0.00000 0.01749 -0.03973 0.09383 -0.25739 65 2PZ -0.00236 0.00000 0.00000 0.00000 0.00000 66 3S -0.00013 2.50505 -4.22737 -1.59992 3.12076 67 3PX 0.00002 -1.45143 0.57056 -0.27894 0.57982 68 3PY 0.00007 -0.62825 2.67075 0.80946 -1.88945 69 3PZ 0.00319 0.00002 -0.00004 -0.00001 0.00002 70 4XX 0.00002 0.44827 -0.13317 0.56068 0.05363 71 4YY -0.00003 -0.14782 -0.19636 -0.59003 0.27745 72 4ZZ 0.00001 -0.22054 0.34668 -0.06519 -0.28362 73 4XY -0.00001 0.59150 0.20538 -0.05792 -0.55734 74 4XZ 0.50448 -0.00001 0.00000 0.00000 0.00001 75 4YZ -0.18575 0.00000 0.00001 0.00001 -0.00001 76 6 C 1S 0.00000 0.04297 -0.10301 0.02000 0.02576 77 2S -0.00001 0.01641 -0.40307 -0.18041 0.33816 78 2PX -0.00001 -0.28512 -0.06296 -0.25170 -0.00390 79 2PY -0.00001 0.00344 -0.21191 -0.02993 -0.12205 80 2PZ -0.00146 0.00000 0.00000 0.00000 0.00000 81 3S 0.00012 -2.43692 6.10048 0.18144 -2.12315 82 3PX 0.00005 -1.54489 1.19712 0.72918 -0.26815 83 3PY -0.00006 -0.06652 -3.18713 -0.45964 1.36408 84 3PZ -0.01063 0.00001 0.00004 0.00000 -0.00002 85 4XX 0.00000 -0.77007 0.05131 -0.18275 0.02043 86 4YY 0.00002 0.47052 0.45137 0.03514 -0.07842 87 4ZZ -0.00002 0.24653 -0.56073 0.13846 0.11364 88 4XY 0.00000 0.01788 0.47525 -0.40138 -0.08148 89 4XZ 0.41497 0.00001 -0.00001 0.00001 0.00000 90 4YZ 0.36888 0.00000 -0.00002 0.00000 0.00000 91 7 H 1S 0.00001 0.03015 -0.10891 0.06114 0.09063 92 2S 0.00002 -0.14034 0.50551 0.49004 -0.29610 93 8 H 1S 0.00000 -0.16059 0.25776 -0.08920 -0.00402 94 2S -0.00002 0.28518 -0.39634 -0.48534 0.31114 95 9 H 1S -0.00001 0.04579 -0.21171 -0.14869 -0.08007 96 2S 0.00003 -0.23695 0.51734 0.34335 -0.30647 97 10 H 1S 0.00001 -0.12596 -0.06255 0.24481 0.06168 98 2S -0.00002 0.28064 -0.59594 -0.23087 0.33513 99 11 H 1S 0.00000 0.00518 0.10166 -0.08796 -0.04972 100 2S 0.00002 -0.10741 0.70855 0.33881 -0.17241 101 12 C 1S 0.00000 0.01817 -0.00659 -0.02554 -0.01131 102 2S 0.00000 0.09803 -0.07603 0.01664 0.18023 103 2PX 0.00001 0.06714 -0.03433 -0.14740 -0.32673 104 2PY -0.00002 -0.01051 0.03237 0.14499 0.17023 105 2PZ -0.01026 0.00000 0.00000 0.00000 0.00000 106 3S -0.00018 -0.06640 -0.28115 0.64394 0.84326 107 3PX 0.00001 -0.30020 -1.16600 -0.25157 -1.06326 108 3PY -0.00006 0.07075 0.68561 -0.24355 0.39417 109 3PZ -0.04853 0.00000 0.00001 0.00001 0.00001 110 4XX -0.00001 0.04923 -0.16890 -0.03222 0.02801 111 4YY -0.00002 -0.12051 0.28971 0.23923 0.06252 112 4ZZ 0.00003 0.12166 -0.07354 -0.20152 -0.11864 113 4XY 0.00002 0.07935 -0.08817 -0.26587 -0.72404 114 4XZ 0.16914 0.00000 0.00000 0.00000 0.00000 115 4YZ -0.14725 0.00000 0.00000 0.00000 0.00001 116 13 H 1S 0.00001 0.09158 -0.05877 -0.13975 0.10125 117 2S -0.00001 -0.08646 0.15114 -0.16931 -0.08197 118 14 C 1S 0.00000 0.00216 0.01343 0.03249 0.02660 119 2S 0.00000 0.10029 -0.03722 0.03384 -0.17820 120 2PX 0.00002 0.08299 -0.09065 -0.13227 -0.32659 121 2PY -0.00002 -0.01978 0.02914 0.11562 0.25589 122 2PZ 0.03333 0.00000 0.00000 0.00000 0.00000 123 3S 0.00012 -0.20235 -0.98695 -0.69389 -1.19591 124 3PX 0.00005 -0.21378 -0.26001 -0.40158 -0.40446 125 3PY -0.00003 0.02539 0.49145 0.25627 0.60311 126 3PZ 0.04569 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00002 0.10180 -0.25206 -0.34042 -0.21102 128 4YY 0.00000 -0.12263 0.20622 0.11561 -0.02851 129 4ZZ -0.00003 0.01965 0.08481 0.24707 0.19941 130 4XY -0.00003 -0.01945 0.03298 0.20278 0.45007 131 4XZ 0.12500 0.00000 0.00000 0.00001 0.00000 132 4YZ -0.10704 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.10341 -0.07983 -0.02823 -0.04142 134 2S 0.00000 -0.07249 -0.15139 -0.01596 -0.12238 135 16 H 1S -0.00001 -0.04663 0.14744 0.11122 0.01669 136 2S 0.00000 -0.07404 -0.00755 -0.10291 0.01101 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.95289 3.15789 3.41850 4.07623 4.09843 1 1 C 1S -0.12139 -0.05236 0.04787 -0.24946 0.10106 2 2S -0.32022 -0.04624 0.11641 1.69551 -0.60885 3 2PX -0.16693 -0.12116 -0.14490 -0.00834 0.11277 4 2PY -0.19567 0.29112 -0.01540 0.02964 -0.01754 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 6.25583 2.13150 -3.25119 0.03127 -0.05015 7 3PX 1.52482 -0.07003 -2.64425 -0.42921 -0.11934 8 3PY -0.51434 1.99801 -0.35626 -0.34119 0.14351 9 3PZ 0.00000 -0.00002 0.00002 0.00001 0.00000 10 4XX 0.74033 -0.12700 0.47404 -0.92380 0.34721 11 4YY -0.28993 0.24723 -0.69453 -0.95912 0.44625 12 4ZZ -0.56599 -0.23995 0.20032 -0.97622 0.39940 13 4XY 0.02560 0.94212 0.29317 0.04254 -0.06152 14 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 15 4YZ -0.00001 -0.00001 0.00001 0.00000 0.00000 16 2 C 1S 0.06060 0.01284 -0.07608 -0.14077 -0.07270 17 2S 0.42746 0.13235 -0.02630 0.94419 0.52043 18 2PX 0.05940 -0.34256 0.03057 -0.05432 0.14292 19 2PY -0.04779 0.18678 0.09760 0.07164 -0.02044 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -4.57171 -0.66131 3.94312 0.50952 0.08558 22 3PX 0.01494 -1.27915 0.73138 0.23883 -0.19822 23 3PY -2.64620 0.00355 2.08889 0.23097 -0.09034 24 3PZ 0.00004 0.00001 -0.00003 0.00000 0.00000 25 4XX 0.03853 -0.34652 0.52662 -0.50007 -0.21872 26 4YY -0.34001 0.36844 -0.35199 -0.48868 -0.34699 27 4ZZ 0.28306 0.05656 -0.31713 -0.54006 -0.28262 28 4XY 0.23030 -0.41851 -0.43216 -0.08229 0.07648 29 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 30 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.06958 -0.01705 0.07181 -0.08439 -0.24261 32 2S -0.33385 -0.00694 0.04175 0.66877 1.54568 33 2PX 0.12599 -0.22132 0.07032 -0.04797 0.05447 34 2PY 0.23636 -0.10836 -0.07546 0.01610 0.06831 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 4.59738 1.00385 -3.89920 -0.31801 0.76487 37 3PX -1.04678 -1.14386 1.35386 0.21605 -0.12093 38 3PY 2.61591 -0.25227 -1.68459 -0.21063 0.03737 39 3PZ -0.00003 0.00001 0.00002 0.00000 0.00000 40 4XX -0.08393 0.39638 -0.19837 -0.30961 -0.94466 41 4YY 0.42755 -0.31454 0.01215 -0.35640 -0.84344 42 4ZZ -0.32197 -0.07572 0.29978 -0.33086 -0.93982 43 4XY 0.24577 0.01528 -0.64571 0.01900 0.04709 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ -0.00001 0.00000 0.00001 0.00000 0.00000 46 4 C 1S 0.05477 0.01238 -0.07062 -0.08590 -0.28559 47 2S 0.26631 0.04651 -0.06864 0.57550 1.85593 48 2PX 0.05214 0.06103 -0.09492 -0.05203 -0.00644 49 2PY 0.28171 -0.19279 -0.02171 0.00789 -0.02872 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -4.33454 -1.06359 3.85448 0.53633 0.52481 52 3PX 2.25795 0.71846 -2.13180 -0.18600 0.08690 53 3PY 1.37118 -0.91592 -0.41092 -0.03377 0.02730 54 3PZ -0.00003 0.00001 0.00002 0.00000 0.00000 55 4XX 0.18788 -0.06575 -0.43033 -0.32792 -1.10136 56 4YY -0.45456 0.01625 0.63084 -0.26717 -1.04409 57 4ZZ 0.23856 0.04658 -0.29444 -0.32510 -1.11215 58 4XY -0.31978 0.34696 -0.21777 -0.02359 0.00735 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00000 -0.00001 0.00000 0.00000 61 5 C 1S -0.05755 -0.01277 0.07295 -0.11664 -0.17864 62 2S -0.35403 -0.12983 0.03056 0.89394 1.13576 63 2PX -0.14214 0.25182 0.05663 -0.03947 0.09120 64 2PY 0.00521 -0.05335 0.09345 -0.02605 -0.05832 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 4.08649 0.81354 -3.93133 -0.34439 0.65188 67 3PX -1.66601 0.90165 0.78425 0.17850 -0.13225 68 3PY -2.04079 -1.09062 1.99456 0.34553 -0.10642 69 3PZ 0.00004 0.00001 -0.00003 -0.00001 0.00000 70 4XX 0.41996 -0.19504 -0.54075 -0.43769 -0.67224 71 4YY -0.16119 0.22201 0.35631 -0.49156 -0.62743 72 4ZZ -0.25846 -0.04721 0.30519 -0.45874 -0.68914 73 4XY 0.28400 -0.31081 0.41239 0.00523 -0.08578 74 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.05436 0.02735 -0.07291 -0.19028 0.00721 77 2S 0.35181 0.02861 -0.03415 1.19382 0.06063 78 2PX -0.24688 0.22451 0.07809 -0.02659 0.12019 79 2PY -0.07475 0.30236 -0.05549 -0.06833 0.03673 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -4.39828 -1.63425 3.84911 1.07427 -0.38571 82 3PX -1.88492 0.82560 1.51212 0.29788 -0.21599 83 3PY 1.44826 1.73244 -1.62259 -0.32456 0.16142 84 3PZ -0.00001 -0.00003 0.00002 0.00000 0.00000 85 4XX -0.34237 0.47897 0.22674 -0.68075 0.07099 86 4YY -0.00896 -0.64225 -0.05878 -0.64540 -0.05073 87 4ZZ 0.26733 0.13019 -0.30165 -0.72586 0.02377 88 4XY 0.18304 -0.12566 0.64716 0.06921 -0.01588 89 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 91 7 H 1S 0.01418 -0.01306 0.25888 0.09152 0.02014 92 2S -0.51718 -0.08894 0.37813 0.00211 -0.12129 93 8 H 1S 0.08210 0.03222 -0.25520 0.03716 0.10714 94 2S 0.59402 0.11293 -0.35490 -0.14753 -0.15861 95 9 H 1S -0.11550 -0.03003 0.25507 0.05105 0.11954 96 2S -0.49623 -0.10084 0.36727 -0.03690 -0.23544 97 10 H 1S 0.05801 0.04029 -0.25228 0.04575 0.08387 98 2S 0.55620 0.17402 -0.34640 -0.19314 -0.10153 99 11 H 1S 0.09286 0.04164 0.27065 0.11230 -0.01168 100 2S -0.54729 -0.27461 0.37417 -0.01064 -0.09678 101 12 C 1S 0.07358 0.07146 0.02866 -0.22111 0.15608 102 2S 0.05197 -0.17798 -0.21400 1.46059 -0.97083 103 2PX -0.19934 0.10186 -0.18520 0.02175 0.02122 104 2PY -0.02585 -0.12324 -0.02392 0.01927 -0.01708 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -1.40986 -1.54792 -0.99928 0.32928 -0.54337 107 3PX -0.93970 0.19493 -0.46031 -0.13170 -0.07321 108 3PY -0.40942 -0.92564 -0.20703 0.11143 -0.09069 109 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 110 4XX -0.70601 -0.48556 -0.17062 -0.77178 0.56196 111 4YY 0.48278 0.41549 0.24534 -0.86696 0.57533 112 4ZZ 0.37916 0.36911 0.11234 -0.85842 0.60593 113 4XY -0.21109 0.49783 -0.11085 0.04535 -0.00608 114 4XZ 0.00001 0.00001 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.12783 -0.20738 -0.06958 0.10979 -0.06008 117 2S 0.00789 -0.10034 -0.00979 -0.12060 0.09131 118 14 C 1S -0.01653 -0.02098 0.00349 -0.14975 0.12602 119 2S 0.00709 0.19693 -0.04634 1.07825 -0.86355 120 2PX 0.00187 0.22587 -0.04159 0.08402 -0.04002 121 2PY -0.07688 -0.26313 -0.00917 -0.05363 0.03242 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.30949 1.02080 0.04331 0.22055 -0.26545 124 3PX 0.37713 0.62025 0.10174 -0.16383 0.10271 125 3PY 0.34229 -0.20271 0.11072 0.01800 -0.01386 126 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4XX -0.30965 -0.12545 -0.09012 -0.56696 0.48656 128 4YY 0.33351 0.27473 0.10470 -0.59060 0.48125 129 4ZZ -0.09710 -0.15345 0.01323 -0.57971 0.49007 130 4XY -0.07587 -0.37066 0.00148 -0.04524 0.02284 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 15 H 1S -0.23933 -0.15159 -0.05872 0.08623 -0.06176 134 2S -0.14075 0.08923 -0.03780 -0.09662 0.10412 135 16 H 1S 0.16743 0.13663 0.04402 0.05960 -0.04809 136 2S 0.05295 0.07947 0.02313 -0.17977 0.13291 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.11780 4.15110 4.24608 4.33075 4.43540 1 1 C 1S -0.07706 0.16893 -0.11695 0.00342 -0.20949 2 2S 0.48919 -1.03034 0.65743 -0.00439 1.34267 3 2PX 0.03099 -0.08944 -0.17440 0.03108 0.07169 4 2PY -0.15915 -0.03074 -0.03209 -0.18293 0.00652 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.10203 -0.46242 0.69518 -0.09066 0.70345 7 3PX -0.05156 0.18899 0.25661 -0.02202 -0.47673 8 3PY -0.19538 -0.33442 0.05486 0.13646 0.06915 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.25942 0.73627 -0.34467 0.05108 -1.08746 11 4YY -0.33005 0.52502 -0.65691 -0.03495 -0.89538 12 4ZZ -0.30302 0.66386 -0.44291 0.01214 -0.78867 13 4XY -0.14644 0.00904 0.12157 -0.14328 -0.10152 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 -0.27207 0.10352 0.16678 -0.24616 -0.00671 17 2S 1.68411 -0.59425 -0.99625 1.43441 -0.08410 18 2PX 0.04022 0.09497 -0.05924 -0.13662 -0.12471 19 2PY -0.04779 -0.02231 0.08340 -0.09321 0.05654 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.66328 -0.67482 -0.80014 1.57259 0.76487 22 3PX 0.08276 0.01456 0.08127 0.20694 0.26444 23 3PY 0.07263 -0.15458 -0.04878 0.25654 0.32925 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 4XX -1.01465 0.44145 0.71671 -1.19921 -0.05450 26 4YY -1.04056 0.32750 0.68783 -0.95457 0.09969 27 4ZZ -1.05858 0.39504 0.63653 -0.91809 -0.01666 28 4XY 0.03003 0.04569 -0.09373 0.02196 -0.06328 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 -0.20614 -0.08628 0.05840 0.24285 0.17805 32 2S 1.26384 0.48645 -0.34721 -1.41475 -0.94141 33 2PX -0.08985 0.08488 0.09515 -0.16384 0.00749 34 2PY -0.10670 0.03238 0.10533 0.04366 0.15293 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.58313 0.34129 -0.40638 -1.56074 -1.90199 37 3PX 0.03891 -0.11027 -0.02795 0.28925 0.35022 38 3PY 0.13090 0.05455 -0.16034 -0.18108 -0.55636 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 4XX -0.68267 -0.38659 0.15356 1.14624 0.72653 41 4YY -0.86148 -0.26457 0.32995 0.98277 0.82864 42 4ZZ -0.80125 -0.33375 0.21901 0.90465 0.64413 43 4XY -0.00980 -0.00762 0.02560 0.10289 0.13364 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 0.06719 -0.14030 -0.19408 0.00159 -0.24684 47 2S -0.41271 0.82531 1.13376 -0.01152 1.36387 48 2PX 0.01738 0.04954 0.08780 -0.03311 0.15690 49 2PY -0.17449 -0.03134 0.02067 0.18722 0.02688 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.15265 0.55991 1.06522 0.01783 2.36407 52 3PX -0.02662 -0.12267 -0.21514 0.02551 -0.73147 53 3PY 0.15170 0.03792 -0.05138 -0.17609 -0.13095 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 55 4XX 0.21658 -0.54626 -0.76351 0.04959 -0.97253 56 4YY 0.29540 -0.53511 -0.84713 -0.03675 -1.23944 57 4ZZ 0.26162 -0.54324 -0.73661 0.00664 -0.89368 58 4XY 0.13038 0.03529 0.01356 -0.14017 0.05471 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 C 1S 0.26427 0.04002 0.04383 -0.24154 0.17801 62 2S -1.60401 -0.24491 -0.27195 1.40966 -0.95302 63 2PX 0.03801 0.13790 0.13540 0.14033 0.03967 64 2PY -0.05084 -0.03972 -0.05923 0.09501 -0.13872 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.85361 -0.23446 -0.30868 1.54819 -1.84948 67 3PX -0.00849 -0.05512 -0.08288 -0.21734 0.11956 68 3PY 0.18637 0.15128 0.07947 -0.23593 0.61859 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.96657 0.06431 0.11781 -1.18164 0.83604 71 4YY 1.00837 0.21212 0.24569 -0.94114 0.73871 72 4ZZ 1.02561 0.15240 0.16500 -0.89967 0.64461 73 4XY -0.02496 -0.07024 -0.07995 0.02056 -0.14084 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 0.18900 0.19151 0.16965 0.24559 -0.00464 77 2S -1.19964 -1.21260 -1.02513 -1.43103 -0.05338 78 2PX -0.09124 0.02938 -0.00546 0.16214 -0.10682 79 2PY -0.10453 0.02016 -0.08325 -0.03733 -0.11008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.26723 -0.30309 -0.81713 -1.54113 0.48928 82 3PX 0.01076 -0.02260 0.00783 -0.28588 0.40120 83 3PY -0.07211 -0.17214 0.17829 0.11948 -0.19559 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.63676 0.79870 0.70321 1.15583 -0.11047 86 4YY 0.81704 0.68827 0.72005 0.99315 0.15477 87 4ZZ 0.73846 0.74714 0.64764 0.91611 -0.01310 88 4XY 0.02027 0.02658 0.08602 0.10517 -0.01946 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 0.11333 -0.02951 -0.03903 0.07907 -0.00278 92 2S -0.16050 0.05369 0.18025 -0.16014 0.06482 93 8 H 1S 0.08664 0.03307 -0.02437 -0.07854 -0.05861 94 2S -0.12739 -0.02782 0.02672 0.14489 0.01649 95 9 H 1S -0.02786 0.05710 0.07079 -0.00068 0.08257 96 2S 0.04776 -0.07540 -0.11126 0.00124 -0.06318 97 10 H 1S -0.11099 -0.02619 -0.01824 0.07591 -0.05500 98 2S 0.14300 -0.00666 0.03762 -0.15466 0.01923 99 11 H 1S -0.08073 -0.06778 -0.04204 -0.08233 -0.00255 100 2S 0.15823 0.23542 0.08085 0.19019 0.13458 101 12 C 1S -0.02217 -0.10603 -0.26008 -0.00269 0.24114 102 2S 0.11853 0.72009 1.48921 0.01803 -1.44753 103 2PX 0.05584 -0.21693 0.16106 -0.00730 -0.00801 104 2PY -0.03461 0.09029 -0.16945 -0.00572 0.14684 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.10690 0.28983 1.38935 0.02975 -1.63149 107 3PX -0.12966 0.11225 -0.08412 0.00593 -0.04746 108 3PY 0.20345 0.12561 0.12888 0.08131 -0.22953 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.06209 -0.44206 -1.15758 -0.00420 1.28609 111 4YY -0.10248 -0.30916 -1.05406 -0.00505 0.96397 112 4ZZ -0.08164 -0.43013 -0.97362 -0.01211 0.88130 113 4XY 0.03879 -0.13486 0.17724 -0.00559 -0.08592 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.02697 0.03890 0.06868 0.00714 -0.06002 117 2S 0.06468 -0.01202 -0.23365 0.05774 0.19286 118 14 C 1S 0.04804 -0.33953 0.23581 -0.01838 -0.10638 119 2S -0.29986 2.15377 -1.39254 0.11058 0.58875 120 2PX 0.01877 -0.05917 0.18918 -0.00611 -0.14750 121 2PY -0.01718 0.02289 -0.16211 0.00060 0.14364 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.34728 1.17461 -1.38452 0.05141 0.94375 124 3PX -0.07039 -0.04942 -0.13561 -0.04344 0.15347 125 3PY 0.04665 0.07935 0.05772 0.02144 -0.05989 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.20538 -1.38823 1.04322 -0.08037 -0.50589 128 4YY 0.19615 -1.31840 1.03084 -0.06813 -0.54762 129 4ZZ 0.18041 -1.30612 0.87174 -0.07172 -0.36381 130 4XY -0.02230 0.05327 -0.18013 0.00212 0.15283 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 15 H 1S -0.00754 0.11463 -0.07240 0.01066 0.04045 134 2S 0.01633 -0.37908 0.26500 -0.06231 -0.16077 135 16 H 1S -0.01513 0.12935 -0.06797 0.00554 0.01939 136 2S 0.03599 -0.31025 0.22829 -0.03298 -0.10846 136 (A)--V EIGENVALUES -- 4.71587 1 1 C 1S -0.26698 2 2S 1.36364 3 2PX -0.08227 4 2PY -0.01849 5 2PZ 0.00000 6 3S 3.70509 7 3PX 1.37032 8 3PY 0.36360 9 3PZ -0.00001 10 4XX -1.18721 11 4YY -1.32502 12 4ZZ -0.92348 13 4XY -0.01291 14 4XZ 0.00000 15 4YZ 0.00001 16 2 C 1S 0.20308 17 2S -1.00156 18 2PX 0.03927 19 2PY 0.15477 20 2PZ 0.00000 21 3S -3.25545 22 3PX -0.45597 23 3PY -1.28509 24 3PZ 0.00002 25 4XX 1.05410 26 4YY 0.83111 27 4ZZ 0.68944 28 4XY -0.12555 29 4XZ 0.00000 30 4YZ 0.00000 31 3 C 1S -0.17951 32 2S 0.82309 33 2PX 0.10637 34 2PY -0.09581 35 2PZ 0.00000 36 3S 3.14449 37 3PX -0.85306 38 3PY 1.03062 39 3PZ -0.00001 40 4XX -0.85153 41 4YY -0.77069 42 4ZZ -0.60435 43 4XY -0.15947 44 4XZ 0.00000 45 4YZ 0.00000 46 4 C 1S 0.17279 47 2S -0.77907 48 2PX -0.13080 49 2PY -0.02576 50 2PZ 0.00000 51 3S -3.10216 52 3PX 1.31745 53 3PY 0.23347 54 3PZ -0.00001 55 4XX 0.64521 56 4YY 0.89603 57 4ZZ 0.58301 58 4XY -0.05272 59 4XZ 0.00000 60 4YZ 0.00000 61 5 C 1S -0.18115 62 2S 0.82487 63 2PX 0.05897 64 2PY 0.12588 65 2PZ 0.00000 66 3S 3.18910 67 3PX -0.47694 68 3PY -1.27499 69 3PZ 0.00002 70 4XX -0.92187 71 4YY -0.69977 72 4ZZ -0.61027 73 4XY 0.09427 74 4XZ 0.00000 75 4YZ 0.00000 76 6 C 1S 0.20603 77 2S -0.97833 78 2PX 0.08850 79 2PY -0.14082 80 2PZ 0.00000 81 3S -3.49192 82 3PX -0.83280 83 3PY 1.09773 84 3PZ -0.00001 85 4XX 0.93621 86 4YY 0.95451 87 4ZZ 0.69602 88 4XY 0.16978 89 4XZ 0.00000 90 4YZ -0.00001 91 7 H 1S -0.08806 92 2S -0.11917 93 8 H 1S 0.07415 94 2S 0.12756 95 9 H 1S -0.07203 96 2S -0.13477 97 10 H 1S 0.07701 98 2S 0.12872 99 11 H 1S -0.08961 100 2S -0.07224 101 12 C 1S 0.13517 102 2S -0.83980 103 2PX 0.03959 104 2PY 0.09179 105 2PZ 0.00000 106 3S -0.55145 107 3PX 0.04730 108 3PY -0.07538 109 3PZ 0.00000 110 4XX 0.81813 111 4YY 0.57240 112 4ZZ 0.46993 113 4XY -0.04843 114 4XZ 0.00000 115 4YZ 0.00000 116 13 H 1S -0.03832 117 2S 0.10934 118 14 C 1S -0.04375 119 2S 0.22441 120 2PX -0.09168 121 2PY 0.09523 122 2PZ 0.00000 123 3S 0.43631 124 3PX 0.05544 125 3PY -0.01669 126 3PZ 0.00000 127 4XX -0.22904 128 4YY -0.25986 129 4ZZ -0.13390 130 4XY 0.09894 131 4XZ 0.00000 132 4YZ 0.00000 133 15 H 1S 0.02336 134 2S -0.09503 135 16 H 1S 0.00499 136 2S -0.05198 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05197 2 2S -0.06428 0.33605 3 2PX -0.00248 0.00469 0.41949 4 2PY -0.00062 0.00057 -0.00267 0.43076 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33367 6 3S -0.16577 0.25554 -0.01684 0.00717 0.00000 7 3PX 0.00111 -0.01208 0.04130 -0.01359 0.00000 8 3PY 0.00053 -0.00505 0.00244 0.03210 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20302 10 4XX -0.01725 -0.00299 -0.01113 -0.00658 0.00000 11 4YY -0.01656 -0.00380 0.00965 0.00615 0.00000 12 4ZZ -0.01141 -0.01548 -0.00045 -0.00011 0.00000 13 4XY -0.00012 0.00031 -0.00783 0.01409 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00532 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 16 2 C 1S 0.01687 -0.03397 -0.05175 0.06161 0.00000 17 2S -0.03361 0.05925 0.09970 -0.12619 0.00000 18 2PX 0.05079 -0.10759 -0.12857 0.17191 0.00000 19 2PY -0.05917 0.11987 0.16672 -0.17870 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.20625 21 3S 0.00184 0.02130 0.15792 -0.14389 0.00000 22 3PX 0.00849 -0.02092 -0.01436 0.11130 0.00000 23 3PY -0.00594 0.02646 0.08904 -0.04956 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14247 25 4XX -0.00114 0.00082 -0.01069 -0.00436 0.00000 26 4YY -0.00268 0.00404 0.00837 0.00861 0.00000 27 4ZZ 0.00195 -0.00436 -0.00503 0.00486 0.00000 28 4XY 0.00563 -0.01106 -0.00581 0.00975 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00881 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00910 31 3 C 1S -0.00328 0.00850 0.01325 -0.00766 0.00000 32 2S 0.00846 -0.01919 -0.03206 0.01925 0.00000 33 2PX -0.01497 0.03795 0.04774 -0.02699 0.00000 34 2PY 0.00319 -0.00548 -0.00554 0.00963 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01757 36 3S -0.00369 -0.00666 -0.08295 -0.01364 0.00000 37 3PX -0.00328 0.01363 0.04904 0.00701 0.00000 38 3PY -0.00741 0.00878 0.01551 0.00145 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02803 40 4XX -0.00103 0.00220 0.00516 -0.00448 0.00000 41 4YY 0.00030 -0.00020 -0.00092 0.00071 0.00000 42 4ZZ 0.00006 0.00019 -0.00012 -0.00018 0.00000 43 4XY 0.00177 -0.00380 -0.00638 0.00657 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00965 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00510 46 4 C 1S -0.00341 0.00563 0.00845 0.00151 0.00000 47 2S 0.00582 -0.01151 -0.01930 -0.00353 0.00000 48 2PX -0.00799 0.01576 0.02510 0.01024 0.00000 49 2PY -0.00145 0.00236 0.00998 -0.03122 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12984 51 3S 0.02432 -0.03497 -0.04047 -0.00638 0.00000 52 3PX -0.01169 0.01633 0.00264 0.00307 0.00000 53 3PY -0.00186 0.00250 0.00342 -0.01407 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10565 55 4XX 0.00025 -0.00090 -0.00035 -0.00090 0.00000 56 4YY -0.00032 0.00085 0.00046 0.00090 0.00000 57 4ZZ -0.00042 0.00054 0.00005 -0.00001 0.00000 58 4XY 0.00011 -0.00035 -0.00066 0.00243 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00079 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 61 5 C 1S -0.00337 0.00856 0.00960 0.01143 0.00000 62 2S 0.00855 -0.01923 -0.02352 -0.02895 0.00000 63 2PX -0.01334 0.03357 0.03187 0.03507 0.00000 64 2PY -0.00812 0.01837 0.01350 0.02419 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01534 66 3S -0.00270 -0.00847 -0.07912 -0.01332 0.00000 67 3PX -0.00652 0.01696 0.04779 0.00828 0.00000 68 3PY 0.00579 -0.00286 0.00031 0.00014 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02417 70 4XX 0.00010 -0.00021 0.00086 0.00067 0.00000 71 4YY -0.00086 0.00222 0.00186 0.00431 0.00000 72 4ZZ 0.00004 0.00023 -0.00027 0.00001 0.00000 73 4XY -0.00185 0.00385 0.00439 0.00908 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01081 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 76 6 C 1S 0.01696 -0.03391 -0.02641 -0.07527 0.00000 77 2S -0.03372 0.05903 0.04888 0.15112 0.00000 78 2PX 0.02870 -0.06133 -0.02399 -0.11714 0.00000 79 2PY 0.07283 -0.14905 -0.10858 -0.28111 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.20321 81 3S 0.00005 0.02704 0.08792 0.19229 0.00000 82 3PX 0.00559 -0.01046 0.04400 -0.07709 0.00000 83 3PY 0.00791 -0.03253 -0.05194 -0.11704 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13597 85 4XX 0.00179 -0.00485 -0.01004 -0.00645 0.00000 86 4YY -0.00564 0.00977 0.00951 0.00178 0.00000 87 4ZZ 0.00198 -0.00442 -0.00288 -0.00646 0.00000 88 4XY -0.00376 0.00740 -0.00659 0.01078 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00479 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01152 91 7 H 1S 0.01204 -0.02641 -0.01475 0.04724 0.00000 92 2S 0.01626 -0.03158 -0.00492 0.10479 0.00000 93 8 H 1S -0.00807 0.01788 0.02524 -0.02527 0.00000 94 2S -0.01263 0.02604 0.04719 -0.04427 0.00000 95 9 H 1S -0.00067 0.00073 0.00467 0.00080 0.00000 96 2S 0.00152 -0.00309 0.00669 0.00126 0.00000 97 10 H 1S -0.00816 0.01809 0.01489 0.03233 0.00000 98 2S -0.01268 0.02608 0.02988 0.05810 0.00000 99 11 H 1S 0.01175 -0.02649 0.00181 -0.05013 0.00000 100 2S 0.01666 -0.03258 0.03301 -0.09600 0.00000 101 12 C 1S 0.01464 -0.02873 0.07283 0.01438 0.00000 102 2S -0.02902 0.05144 -0.14497 -0.03158 0.00000 103 2PX -0.07014 0.14497 -0.30427 -0.05658 0.00000 104 2PY -0.01936 0.03758 -0.07745 -0.00706 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.08850 106 3S -0.00320 0.01779 -0.22044 -0.02383 0.00000 107 3PX -0.01085 0.02828 -0.12098 -0.06375 0.00000 108 3PY -0.00494 0.01392 -0.05282 0.04832 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.05101 110 4XX -0.00703 0.01195 -0.00729 -0.00669 0.00000 111 4YY 0.00244 -0.00599 0.00925 0.00635 0.00000 112 4ZZ 0.00171 -0.00387 0.00655 0.00089 0.00000 113 4XY -0.00214 0.00418 -0.00706 0.00988 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.01214 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 116 13 H 1S 0.01258 -0.02778 0.04021 0.02782 0.00000 117 2S 0.01657 -0.03393 0.06718 0.07327 0.00000 118 14 C 1S -0.00378 0.00853 -0.01631 0.00305 0.00000 119 2S 0.00740 -0.01700 0.03548 -0.00696 0.00000 120 2PX 0.01433 -0.03405 0.05684 -0.00690 0.00000 121 2PY -0.00206 0.00843 -0.02164 0.00303 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02377 123 3S 0.00728 -0.01879 0.06325 -0.07284 0.00000 124 3PX 0.00641 -0.01622 0.03684 -0.01812 0.00000 125 3PY -0.00058 0.00230 -0.01858 0.02037 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03987 127 4XX -0.00215 0.00452 -0.01101 -0.00100 0.00000 128 4YY 0.00180 -0.00325 0.00712 0.00178 0.00000 129 4ZZ -0.00039 0.00078 -0.00080 -0.00021 0.00000 130 4XY -0.00057 0.00130 -0.00120 -0.00023 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00291 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00096 133 15 H 1S 0.00679 -0.01224 0.02580 0.00033 0.00000 134 2S 0.00706 -0.01274 0.03621 0.00633 0.00000 135 16 H 1S -0.00913 0.01986 -0.03874 -0.00148 0.00000 136 2S -0.01160 0.02489 -0.06223 0.00199 0.00000 6 7 8 9 10 6 3S 0.24801 7 3PX -0.01386 0.02663 8 3PY -0.00507 -0.00501 0.02284 9 3PZ 0.00000 0.00000 0.00000 0.12494 10 4XX -0.00036 0.00048 0.00054 0.00000 0.00137 11 4YY -0.00506 0.00015 0.00031 0.00000 -0.00067 12 4ZZ -0.01032 0.00033 0.00000 0.00000 0.00017 13 4XY -0.00004 0.00077 0.00061 0.00000 0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00370 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 16 2 C 1S 0.00753 -0.00115 0.00159 0.00000 -0.00102 17 2S 0.01804 0.02467 -0.00805 0.00000 0.00114 18 2PX -0.04929 0.02379 0.00588 0.00000 0.01184 19 2PY 0.11767 0.02947 -0.01314 0.00000 0.00466 20 2PZ 0.00000 0.00000 0.00000 0.12383 0.00000 21 3S -0.01360 0.00582 0.01493 0.00000 -0.00065 22 3PX 0.00347 0.00400 0.00589 0.00000 0.00260 23 3PY 0.02001 0.00198 0.00593 0.00000 0.00013 24 3PZ 0.00000 0.00000 0.00000 0.08691 0.00000 25 4XX 0.00243 0.00012 -0.00080 0.00000 0.00066 26 4YY -0.00016 -0.00118 0.00147 0.00000 -0.00087 27 4ZZ -0.00170 -0.00123 0.00020 0.00000 0.00001 28 4XY -0.01124 -0.00039 0.00246 0.00000 0.00002 29 4XZ 0.00000 0.00000 0.00000 -0.00576 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00548 0.00000 31 3 C 1S -0.00630 -0.01024 -0.00126 0.00000 -0.00196 32 2S -0.00676 0.00923 0.00721 0.00000 0.00427 33 2PX 0.02899 -0.03292 0.00005 0.00000 -0.01130 34 2PY -0.05823 -0.01400 0.05621 0.00000 -0.00114 35 2PZ 0.00000 0.00000 0.00000 -0.02194 0.00000 36 3S 0.00881 0.00787 -0.00565 0.00000 0.00431 37 3PX 0.01400 -0.01188 0.00941 0.00000 -0.00404 38 3PY -0.00639 -0.00401 0.01435 0.00000 -0.00113 39 3PZ 0.00000 0.00000 0.00000 -0.02423 0.00000 40 4XX 0.00307 0.00197 -0.00110 0.00000 0.00022 41 4YY -0.00194 -0.00171 -0.00073 0.00000 -0.00044 42 4ZZ 0.00019 -0.00067 0.00013 0.00000 -0.00016 43 4XY -0.00514 -0.00090 0.00317 0.00000 0.00007 44 4XZ 0.00000 0.00000 0.00000 -0.00603 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00364 0.00000 46 4 C 1S 0.02746 0.01501 0.00199 0.00000 0.00034 47 2S -0.04031 -0.01886 -0.00201 0.00000 -0.00115 48 2PX 0.06105 0.00318 0.01172 0.00000 0.00083 49 2PY 0.01659 0.00485 -0.06464 0.00000 0.00133 50 2PZ 0.00000 0.00000 0.00000 -0.09422 0.00000 51 3S -0.06225 -0.02017 -0.00038 0.00000 -0.00046 52 3PX 0.02505 -0.00221 0.00179 0.00000 -0.00065 53 3PY 0.00780 -0.00069 -0.02189 0.00000 0.00074 54 3PZ 0.00000 0.00000 0.00000 -0.07497 0.00000 55 4XX 0.00051 0.00222 -0.00059 0.00000 0.00050 56 4YY 0.00131 -0.00102 0.00071 0.00000 -0.00021 57 4ZZ 0.00151 0.00028 -0.00001 0.00000 -0.00003 58 4XY -0.00008 0.00002 0.00265 0.00000 0.00020 59 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 61 5 C 1S -0.00387 -0.01340 -0.00186 0.00000 -0.00126 62 2S -0.01059 0.01669 -0.00330 0.00000 0.00295 63 2PX 0.02191 -0.04800 -0.02938 0.00000 -0.00698 64 2PY 0.06272 -0.01497 0.05115 0.00000 -0.00181 65 2PZ 0.00000 0.00000 0.00000 -0.01694 0.00000 66 3S 0.00277 0.01062 -0.00236 0.00000 0.00297 67 3PX 0.01519 -0.01176 -0.01255 0.00000 -0.00339 68 3PY 0.01135 -0.00318 0.01235 0.00000 0.00009 69 3PZ 0.00000 0.00000 0.00000 -0.01906 0.00000 70 4XX -0.00028 0.00123 -0.00032 0.00000 0.00006 71 4YY 0.00159 -0.00195 0.00211 0.00000 -0.00034 72 4ZZ 0.00035 -0.00075 -0.00031 0.00000 -0.00009 73 4XY 0.00532 0.00141 0.00289 0.00000 -0.00008 74 4XZ 0.00000 0.00000 0.00000 -0.00703 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00135 0.00000 76 6 C 1S 0.00358 0.00216 -0.00216 0.00000 0.00186 77 2S 0.02362 0.01530 0.01849 0.00000 -0.00464 78 2PX -0.02892 0.05810 0.00695 0.00000 0.01066 79 2PY -0.12513 -0.00822 -0.01323 0.00000 0.00583 80 2PZ 0.00000 0.00000 0.00000 0.12533 0.00000 81 3S -0.00368 0.00934 0.00076 0.00000 -0.00811 82 3PX 0.00211 0.01662 0.00163 0.00000 0.00288 83 3PY -0.01674 -0.00124 0.00243 0.00000 0.00340 84 3PZ 0.00000 0.00000 0.00000 0.08490 0.00000 85 4XX -0.00399 0.00040 -0.00088 0.00000 0.00051 86 4YY 0.00709 -0.00164 -0.00002 0.00000 -0.00055 87 4ZZ -0.00225 -0.00069 -0.00068 0.00000 0.00023 88 4XY 0.00922 0.00002 0.00216 0.00000 0.00021 89 4XZ 0.00000 0.00000 0.00000 -0.00317 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00706 0.00000 91 7 H 1S -0.05890 -0.01316 0.00985 0.00000 -0.00576 92 2S -0.05916 -0.01696 0.01761 0.00000 -0.00656 93 8 H 1S 0.04093 -0.00086 -0.02917 0.00000 -0.00241 94 2S 0.03858 -0.00029 -0.03306 0.00000 -0.00318 95 9 H 1S 0.01937 0.00124 0.00017 0.00000 0.00161 96 2S 0.02191 0.01222 0.00176 0.00000 0.00326 97 10 H 1S 0.04055 -0.01212 0.02743 0.00000 -0.00201 98 2S 0.03816 -0.01387 0.03075 0.00000 -0.00309 99 11 H 1S -0.04781 -0.01808 -0.00778 0.00000 -0.00356 100 2S -0.05230 -0.01579 -0.01525 0.00000 -0.00268 101 12 C 1S 0.00396 0.01389 -0.00547 0.00000 -0.00711 102 2S 0.01532 -0.03675 0.01815 0.00000 0.01226 103 2PX 0.13167 0.00187 -0.02741 0.00000 0.00484 104 2PY 0.07441 -0.04421 0.03048 0.00000 0.00540 105 2PZ 0.00000 0.00000 0.00000 0.03859 0.00000 106 3S -0.00250 -0.00716 0.00496 0.00000 0.01426 107 3PX 0.01938 0.00465 -0.00535 0.00000 0.00371 108 3PY 0.03081 -0.00754 0.00121 0.00000 0.00094 109 3PZ 0.00000 0.00000 0.00000 0.02115 0.00000 110 4XX 0.01286 -0.00184 -0.00116 0.00000 0.00004 111 4YY -0.01006 0.00265 -0.00027 0.00000 -0.00025 112 4ZZ -0.00150 0.00174 -0.00056 0.00000 -0.00049 113 4XY 0.00313 0.00039 -0.00038 0.00000 -0.00013 114 4XZ 0.00000 0.00000 0.00000 0.00798 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 116 13 H 1S -0.06808 0.01596 -0.00643 0.00000 0.00002 117 2S -0.06785 0.02278 -0.00861 0.00000 -0.00356 118 14 C 1S 0.00818 0.01098 0.00247 0.00000 -0.00128 119 2S -0.01636 -0.02008 -0.00252 0.00000 0.00262 120 2PX -0.07029 -0.01009 0.04490 0.00000 0.00638 121 2PY -0.04517 0.04960 -0.02600 0.00000 -0.00249 122 2PZ 0.00000 0.00000 0.00000 -0.03120 0.00000 123 3S -0.02062 -0.01725 0.00232 0.00000 0.00158 124 3PX -0.03041 -0.00570 0.01807 0.00000 0.00148 125 3PY -0.01342 0.01609 -0.00932 0.00000 -0.00018 126 3PZ 0.00000 0.00000 0.00000 -0.03686 0.00000 127 4XX 0.00792 -0.00287 -0.00037 0.00000 0.00022 128 4YY -0.00767 0.00300 -0.00086 0.00000 -0.00017 129 4ZZ 0.00100 0.00123 0.00006 0.00000 -0.00016 130 4XY 0.00237 0.00106 -0.00225 0.00000 -0.00037 131 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 132 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00000 133 15 H 1S -0.05290 0.02492 -0.01406 0.00000 -0.00066 134 2S -0.05346 0.02744 -0.01209 0.00000 -0.00178 135 16 H 1S 0.05532 -0.01534 -0.02167 0.00000 -0.00167 136 2S 0.05744 -0.01426 -0.01649 0.00000 -0.00120 11 12 13 14 15 11 4YY 0.00118 12 4ZZ 0.00026 0.00085 13 4XY 0.00000 -0.00002 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00071 16 2 C 1S -0.00273 0.00187 0.00591 0.00000 0.00000 17 2S 0.00361 -0.00427 -0.01170 0.00000 0.00000 18 2PX -0.00676 0.00359 0.00550 0.00000 0.00000 19 2PY -0.00867 -0.00509 -0.00875 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00897 -0.01017 21 3S 0.00513 -0.00246 -0.01467 0.00000 0.00000 22 3PX -0.00155 0.00064 0.00283 0.00000 0.00000 23 3PY -0.00147 -0.00115 -0.00343 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00643 -0.00737 25 4XX -0.00060 -0.00004 0.00008 0.00000 0.00000 26 4YY 0.00082 -0.00016 0.00018 0.00000 0.00000 27 4ZZ -0.00020 0.00028 0.00046 0.00000 0.00000 28 4XY 0.00037 0.00042 0.00027 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00035 30 4YZ 0.00000 0.00000 0.00000 0.00023 0.00000 31 3 C 1S 0.00122 0.00007 0.00042 0.00000 0.00000 32 2S -0.00240 0.00019 -0.00071 0.00000 0.00000 33 2PX 0.00491 0.00012 0.00331 0.00000 0.00000 34 2PY 0.00100 0.00011 -0.00005 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00467 -0.01030 36 3S -0.00419 0.00025 0.00006 0.00000 0.00000 37 3PX 0.00223 -0.00016 -0.00015 0.00000 0.00000 38 3PY 0.00036 -0.00024 -0.00088 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00282 -0.00739 40 4XX -0.00005 -0.00015 -0.00039 0.00000 0.00000 41 4YY 0.00024 0.00006 0.00019 0.00000 0.00000 42 4ZZ 0.00007 0.00003 0.00007 0.00000 0.00000 43 4XY 0.00021 0.00012 0.00020 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00037 0.00034 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00011 46 4 C 1S -0.00027 -0.00043 0.00016 0.00000 0.00000 47 2S 0.00083 0.00055 -0.00048 0.00000 0.00000 48 2PX -0.00042 -0.00038 0.00097 0.00000 0.00000 49 2PY -0.00118 -0.00015 -0.00304 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00037 51 3S 0.00178 0.00128 -0.00072 0.00000 0.00000 52 3PX -0.00006 -0.00039 0.00060 0.00000 0.00000 53 3PY -0.00085 -0.00009 -0.00244 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00107 0.00010 55 4XX -0.00020 -0.00003 0.00022 0.00000 0.00000 56 4YY 0.00002 0.00000 -0.00011 0.00000 0.00000 57 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 58 4XY -0.00010 -0.00001 -0.00010 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00014 -0.00015 60 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00068 61 5 C 1S 0.00054 0.00005 -0.00160 0.00000 0.00000 62 2S -0.00108 0.00020 0.00321 0.00000 0.00000 63 2PX 0.00090 0.00002 -0.00870 0.00000 0.00000 64 2PY -0.00034 0.00000 -0.00229 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00129 0.01162 66 3S -0.00265 0.00028 0.00460 0.00000 0.00000 67 3PX 0.00136 -0.00030 -0.00274 0.00000 0.00000 68 3PY -0.00022 0.00022 -0.00105 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00062 0.00827 70 4XX 0.00023 -0.00006 0.00021 0.00000 0.00000 71 4YY 0.00001 -0.00003 -0.00021 0.00000 0.00000 72 4ZZ -0.00001 0.00003 -0.00015 0.00000 0.00000 73 4XY -0.00001 -0.00017 0.00047 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00025 -0.00042 75 4YZ 0.00000 0.00000 0.00000 -0.00008 -0.00005 76 6 C 1S -0.00566 0.00191 -0.00382 0.00000 0.00000 77 2S 0.00948 -0.00431 0.00779 0.00000 0.00000 78 2PX -0.00720 0.00184 0.00710 0.00000 0.00000 79 2PY -0.00008 0.00597 -0.01043 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00537 0.01179 81 3S 0.01157 -0.00249 0.00785 0.00000 0.00000 82 3PX -0.00228 0.00027 -0.00047 0.00000 0.00000 83 3PY -0.00126 0.00121 -0.00356 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00343 0.00837 85 4XX -0.00026 0.00018 0.00013 0.00000 0.00000 86 4YY 0.00030 -0.00039 -0.00051 0.00000 0.00000 87 4ZZ -0.00041 0.00029 -0.00028 0.00000 0.00000 88 4XY -0.00050 -0.00027 0.00073 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00005 0.00040 90 4YZ 0.00000 0.00000 0.00000 -0.00023 0.00009 91 7 H 1S 0.00882 0.00064 0.00021 0.00000 0.00000 92 2S 0.00807 0.00122 0.00354 0.00000 0.00000 93 8 H 1S 0.00026 -0.00025 0.00022 0.00000 0.00000 94 2S 0.00065 -0.00054 -0.00068 0.00000 0.00000 95 9 H 1S -0.00067 -0.00005 0.00054 0.00000 0.00000 96 2S -0.00156 -0.00014 0.00109 0.00000 0.00000 97 10 H 1S -0.00023 -0.00022 -0.00120 0.00000 0.00000 98 2S 0.00050 -0.00052 -0.00093 0.00000 0.00000 99 11 H 1S 0.00679 0.00054 -0.00600 0.00000 0.00000 100 2S 0.00433 0.00118 -0.00845 0.00000 0.00000 101 12 C 1S 0.00241 0.00165 -0.00272 0.00000 0.00000 102 2S -0.00612 -0.00391 0.00472 0.00000 0.00000 103 2PX -0.00896 -0.00540 0.00599 0.00000 0.00000 104 2PY -0.00615 -0.00163 -0.00973 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.01182 -0.00192 106 3S -0.00872 -0.00220 0.00861 0.00000 0.00000 107 3PX -0.00371 -0.00122 0.00146 0.00000 0.00000 108 3PY -0.00207 -0.00041 -0.00071 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00807 -0.00158 110 4XX -0.00036 -0.00046 -0.00030 0.00000 0.00000 111 4YY 0.00053 0.00022 0.00054 0.00000 0.00000 112 4ZZ 0.00025 0.00025 -0.00026 0.00000 0.00000 113 4XY 0.00003 -0.00017 0.00075 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00063 0.00005 115 4YZ 0.00000 0.00000 0.00000 -0.00034 0.00003 116 13 H 1S 0.00341 0.00045 0.00773 0.00000 0.00000 117 2S 0.00518 0.00117 0.00698 0.00000 0.00000 118 14 C 1S 0.00038 -0.00017 0.00164 0.00000 0.00000 119 2S -0.00072 0.00031 -0.00318 0.00000 0.00000 120 2PX -0.00120 0.00012 -0.00517 0.00000 0.00000 121 2PY 0.00037 0.00029 0.00358 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.01394 -0.00179 123 3S -0.00004 0.00051 -0.00607 0.00000 0.00000 124 3PX 0.00038 0.00024 -0.00328 0.00000 0.00000 125 3PY -0.00052 0.00013 0.00215 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.01060 -0.00100 127 4XX -0.00035 -0.00017 0.00000 0.00000 0.00000 128 4YY 0.00030 0.00012 0.00028 0.00000 0.00000 129 4ZZ 0.00004 0.00000 0.00011 0.00000 0.00000 130 4XY 0.00008 0.00002 0.00005 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00036 -0.00004 132 4YZ 0.00000 0.00000 0.00000 0.00033 0.00006 133 15 H 1S 0.00082 0.00059 0.00075 0.00000 0.00000 134 2S 0.00197 0.00058 0.00161 0.00000 0.00000 135 16 H 1S -0.00043 -0.00031 0.00091 0.00000 0.00000 136 2S -0.00089 -0.00054 0.00114 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05301 17 2S -0.06350 0.32903 18 2PX 0.00123 0.00408 0.42582 19 2PY 0.00006 0.00390 0.00101 0.41877 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33147 21 3S -0.17828 0.27451 -0.07565 0.02732 0.00000 22 3PX 0.00443 -0.01352 0.14240 -0.00684 0.00000 23 3PY -0.00067 -0.01905 -0.03417 0.14029 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.23188 25 4XX -0.01723 -0.00261 0.01032 0.00580 0.00000 26 4YY -0.02016 0.00181 -0.01468 -0.01315 0.00000 27 4ZZ -0.01123 -0.01606 0.00087 0.00029 0.00000 28 4XY -0.00146 0.00260 0.00837 -0.01666 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00263 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00687 31 3 C 1S 0.01706 -0.03486 -0.07902 -0.01448 0.00000 32 2S -0.03477 0.06149 0.16135 0.02717 0.00000 33 2PX 0.07897 -0.16482 -0.30970 -0.05472 0.00000 34 2PY 0.01240 -0.03115 -0.05879 0.00713 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.21533 36 3S 0.00643 0.02158 0.14519 0.04417 0.00000 37 3PX 0.00929 -0.03753 -0.09345 -0.00692 0.00000 38 3PY 0.00710 -0.00545 -0.02581 0.01741 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13908 40 4XX -0.00637 0.01133 0.00550 0.00519 0.00000 41 4YY 0.00284 -0.00710 -0.01128 -0.00584 0.00000 42 4ZZ 0.00184 -0.00427 -0.00647 -0.00162 0.00000 43 4XY -0.00208 0.00370 0.00447 -0.01196 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01245 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266 46 4 C 1S -0.00315 0.00862 0.01288 0.00790 0.00000 47 2S 0.00864 -0.02034 -0.03416 -0.01949 0.00000 48 2PX -0.01004 0.02471 0.03252 0.01151 0.00000 49 2PY -0.01061 0.03071 0.03314 0.02320 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01732 51 3S -0.00752 -0.00537 -0.02238 -0.05329 0.00000 52 3PX 0.00719 -0.00335 -0.01119 -0.00068 0.00000 53 3PY -0.00490 0.01521 0.03221 0.03344 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02775 55 4XX -0.00142 0.00347 0.00763 0.00195 0.00000 56 4YY 0.00062 -0.00131 -0.00151 0.00036 0.00000 57 4ZZ 0.00015 0.00003 -0.00030 -0.00022 0.00000 58 4XY -0.00171 0.00349 0.00840 0.00285 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00083 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01121 61 5 C 1S -0.00348 0.00605 0.00352 0.00805 0.00000 62 2S 0.00599 -0.01262 -0.00739 -0.01797 0.00000 63 2PX -0.00210 0.00573 -0.02609 0.01966 0.00000 64 2PY -0.00816 0.01675 0.01918 0.01949 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12671 66 3S 0.02747 -0.03864 -0.01217 -0.05651 0.00000 67 3PX -0.00474 0.00653 -0.02940 0.01736 0.00000 68 3PY -0.01186 0.01508 0.01840 0.00532 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10275 70 4XX -0.00024 0.00065 0.00160 -0.00019 0.00000 71 4YY 0.00017 -0.00070 -0.00156 0.00046 0.00000 72 4ZZ -0.00040 0.00048 0.00013 0.00004 0.00000 73 4XY 0.00021 -0.00069 0.00232 -0.00095 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00049 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00084 76 6 C 1S -0.00365 0.00933 -0.00597 0.01425 0.00000 77 2S 0.00923 -0.02130 0.01377 -0.03513 0.00000 78 2PX -0.00050 0.00124 0.00473 0.00350 0.00000 79 2PY -0.01582 0.03918 -0.02066 0.04630 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01510 81 3S 0.00142 -0.02273 0.01705 -0.07307 0.00000 82 3PX -0.01221 0.01736 -0.03277 0.04939 0.00000 83 3PY -0.00330 0.01746 -0.00645 0.03629 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02160 85 4XX 0.00085 -0.00136 0.00214 -0.00348 0.00000 86 4YY -0.00163 0.00344 -0.00509 0.00860 0.00000 87 4ZZ 0.00005 0.00019 -0.00037 -0.00013 0.00000 88 4XY 0.00147 -0.00317 0.00449 -0.00585 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00632 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00884 91 7 H 1S -0.06013 0.11385 -0.09201 -0.25155 0.00000 92 2S -0.01310 0.02432 -0.08454 -0.22446 0.00000 93 8 H 1S 0.01294 -0.02776 -0.04538 0.01199 0.00000 94 2S 0.01704 -0.03111 -0.08565 0.02810 0.00000 95 9 H 1S -0.00824 0.01909 0.03419 0.00793 0.00000 96 2S -0.01365 0.02902 0.06535 0.02096 0.00000 97 10 H 1S -0.00081 0.00137 0.00154 0.00463 0.00000 98 2S 0.00139 -0.00206 0.00117 0.00481 0.00000 99 11 H 1S -0.00798 0.01800 -0.02107 0.02808 0.00000 100 2S -0.01439 0.02880 -0.04464 0.06331 0.00000 101 12 C 1S -0.00459 0.00985 -0.01600 0.00348 0.00000 102 2S 0.00952 -0.02117 0.03289 -0.00585 0.00000 103 2PX 0.01567 -0.03022 0.05366 -0.03022 0.00000 104 2PY -0.00655 0.01401 -0.01639 -0.01403 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01101 106 3S 0.01938 -0.03277 0.13176 -0.02262 0.00000 107 3PX 0.00107 0.00105 0.00643 -0.01585 0.00000 108 3PY 0.00118 -0.00115 0.04754 -0.03253 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00988 110 4XX -0.00114 0.00262 -0.00537 0.00376 0.00000 111 4YY 0.00074 -0.00140 0.00243 -0.00154 0.00000 112 4ZZ -0.00033 0.00066 -0.00088 0.00049 0.00000 113 4XY 0.00194 -0.00396 0.00699 -0.00443 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00978 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00218 116 13 H 1S 0.00769 -0.01697 0.02526 -0.00320 0.00000 117 2S 0.00566 -0.01297 0.03068 -0.02641 0.00000 118 14 C 1S 0.00257 -0.00526 0.00869 -0.00381 0.00000 119 2S -0.00575 0.01112 -0.01794 0.00921 0.00000 120 2PX -0.00811 0.01516 -0.02596 0.01579 0.00000 121 2PY 0.00581 -0.01089 0.02064 -0.00585 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08174 123 3S -0.01389 0.02801 -0.08743 0.02613 0.00000 124 3PX -0.00455 0.00966 -0.03296 0.01163 0.00000 125 3PY 0.00599 -0.01189 0.02864 -0.00740 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07740 127 4XX 0.00056 -0.00105 0.00153 -0.00199 0.00000 128 4YY 0.00008 -0.00029 0.00008 0.00065 0.00000 129 4ZZ 0.00008 -0.00025 0.00038 0.00014 0.00000 130 4XY 0.00006 0.00001 0.00028 -0.00013 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00054 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 133 15 H 1S 0.00011 -0.00017 0.00007 0.00552 0.00000 134 2S 0.00052 -0.00084 0.00076 0.00688 0.00000 135 16 H 1S 0.00230 -0.00411 0.00812 -0.00908 0.00000 136 2S 0.00481 -0.00847 0.01816 -0.01465 0.00000 21 22 23 24 25 21 3S 0.30799 22 3PX -0.03125 0.06276 23 3PY 0.01834 -0.01011 0.06241 24 3PZ 0.00000 0.00000 0.00000 0.16402 25 4XX -0.00490 0.00174 0.00040 0.00000 0.00105 26 4YY 0.00527 -0.00296 -0.00231 0.00000 -0.00075 27 4ZZ -0.01222 0.00096 0.00093 0.00000 0.00026 28 4XY 0.00214 0.00215 -0.00495 0.00000 -0.00019 29 4XZ 0.00000 0.00000 0.00000 0.00148 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00463 0.00000 31 3 C 1S 0.01195 -0.01185 0.00468 0.00000 -0.00636 32 2S 0.01306 0.03642 0.00581 0.00000 0.01111 33 2PX -0.09421 -0.09321 0.02236 0.00000 -0.00351 34 2PY 0.03108 -0.03946 0.03846 0.00000 -0.00343 35 2PZ 0.00000 0.00000 0.00000 0.14019 0.00000 36 3S -0.04111 0.02187 0.00163 0.00000 0.01172 37 3PX -0.00104 -0.02209 0.01679 0.00000 -0.00162 38 3PY 0.01350 -0.01242 0.01587 0.00000 -0.00180 39 3PZ 0.00000 0.00000 0.00000 0.09119 0.00000 40 4XX 0.00904 0.00218 -0.00012 0.00000 0.00006 41 4YY -0.00602 -0.00396 -0.00049 0.00000 -0.00013 42 4ZZ -0.00164 -0.00143 -0.00032 0.00000 -0.00047 43 4XY 0.00525 0.00145 -0.00368 0.00000 -0.00037 44 4XZ 0.00000 0.00000 0.00000 -0.00895 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00261 0.00000 46 4 C 1S -0.00759 0.00483 -0.00813 0.00000 0.00005 47 2S -0.00603 -0.01673 0.00527 0.00000 -0.00004 48 2PX 0.06477 0.04216 -0.00427 0.00000 -0.00137 49 2PY -0.02104 0.02435 -0.02757 0.00000 -0.00186 50 2PZ 0.00000 0.00000 0.00000 -0.03229 0.00000 51 3S 0.01403 -0.01380 -0.00756 0.00000 -0.00091 52 3PX 0.00801 0.00531 -0.00161 0.00000 -0.00062 53 3PY -0.00172 0.01299 -0.00021 0.00000 0.00048 54 3PZ 0.00000 0.00000 0.00000 -0.03287 0.00000 55 4XX 0.00265 0.00370 -0.00129 0.00000 -0.00001 56 4YY -0.00164 -0.00126 0.00110 0.00000 0.00026 57 4ZZ -0.00013 0.00009 -0.00036 0.00000 -0.00006 58 4XY 0.00494 0.00263 0.00150 0.00000 0.00020 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00800 0.00000 61 5 C 1S 0.02518 0.00822 0.01341 0.00000 -0.00021 62 2S -0.03733 -0.01249 -0.02018 0.00000 0.00052 63 2PX -0.00058 -0.00240 0.01481 0.00000 -0.00194 64 2PY 0.06665 0.01208 0.01906 0.00000 0.00050 65 2PZ 0.00000 0.00000 0.00000 -0.10699 0.00000 66 3S -0.07337 -0.01541 -0.03468 0.00000 0.00165 67 3PX 0.00790 -0.00302 0.00947 0.00000 -0.00163 68 3PY 0.02583 0.00622 0.00252 0.00000 0.00032 69 3PZ 0.00000 0.00000 0.00000 -0.08347 0.00000 70 4XX 0.00121 0.00129 -0.00068 0.00000 -0.00004 71 4YY 0.00058 -0.00078 0.00173 0.00000 -0.00006 72 4ZZ 0.00114 0.00036 0.00033 0.00000 0.00000 73 4XY -0.00057 0.00247 -0.00014 0.00000 -0.00014 74 4XZ 0.00000 0.00000 0.00000 -0.00053 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 76 6 C 1S 0.00049 -0.01274 -0.00175 0.00000 0.00134 77 2S -0.01881 0.02174 -0.00805 0.00000 -0.00246 78 2PX -0.01923 -0.00950 -0.01993 0.00000 0.00193 79 2PY 0.07869 -0.06269 0.01313 0.00000 0.00619 80 2PZ 0.00000 0.00000 0.00000 -0.01876 0.00000 81 3S -0.02608 0.03380 -0.01910 0.00000 -0.00490 82 3PX 0.02982 -0.01170 0.01571 0.00000 -0.00032 83 3PY 0.03467 -0.02281 0.00874 0.00000 0.00324 84 3PZ 0.00000 0.00000 0.00000 -0.01948 0.00000 85 4XX -0.00331 -0.00119 -0.00249 0.00000 0.00030 86 4YY 0.00532 -0.00058 0.00412 0.00000 -0.00019 87 4ZZ 0.00045 -0.00082 -0.00011 0.00000 0.00010 88 4XY -0.00589 0.00338 -0.00310 0.00000 0.00005 89 4XZ 0.00000 0.00000 0.00000 -0.00507 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00622 0.00000 91 7 H 1S 0.10495 -0.02919 -0.07921 0.00000 -0.00732 92 2S 0.03295 -0.01879 -0.05919 0.00000 -0.00728 93 8 H 1S -0.04933 -0.00985 0.00162 0.00000 0.00456 94 2S -0.04210 -0.02171 0.00768 0.00000 0.00150 95 9 H 1S 0.03849 0.02914 -0.00506 0.00000 -0.00068 96 2S 0.03699 0.03771 -0.00583 0.00000 0.00006 97 10 H 1S 0.01963 0.00319 0.00827 0.00000 -0.00035 98 2S 0.02163 0.00685 0.01461 0.00000 -0.00099 99 11 H 1S 0.04719 -0.02425 0.01953 0.00000 0.00086 100 2S 0.05921 -0.03340 0.03313 0.00000 0.00047 101 12 C 1S 0.00587 -0.00444 -0.00494 0.00000 -0.00229 102 2S -0.01070 0.00595 0.00926 0.00000 0.00486 103 2PX -0.13622 -0.01468 -0.06597 0.00000 0.01003 104 2PY 0.07334 0.01470 0.00327 0.00000 0.00026 105 2PZ 0.00000 0.00000 0.00000 -0.01757 0.00000 106 3S -0.07780 0.02423 -0.02397 0.00000 0.00843 107 3PX -0.02888 -0.01760 -0.02331 0.00000 0.00387 108 3PY -0.01452 0.02347 -0.02084 0.00000 0.00083 109 3PZ 0.00000 0.00000 0.00000 -0.01285 0.00000 110 4XX 0.00071 -0.00208 -0.00049 0.00000 0.00023 111 4YY -0.00207 0.00079 0.00076 0.00000 -0.00026 112 4ZZ 0.00079 -0.00006 -0.00027 0.00000 -0.00021 113 4XY -0.00879 0.00234 -0.00293 0.00000 0.00020 114 4XZ 0.00000 0.00000 0.00000 0.00721 0.00000 115 4YZ 0.00000 0.00000 0.00000 -0.00183 0.00000 116 13 H 1S -0.03715 0.00087 0.00693 0.00000 -0.00021 117 2S -0.04003 0.00863 -0.00433 0.00000 -0.00188 118 14 C 1S -0.02160 -0.00544 -0.00907 0.00000 0.00089 119 2S 0.04453 0.00795 0.01891 0.00000 -0.00174 120 2PX 0.09758 0.00310 0.04245 0.00000 -0.00231 121 2PY -0.07074 -0.01200 -0.02378 0.00000 0.00142 122 2PZ 0.00000 0.00000 0.00000 -0.06823 0.00000 123 3S 0.08290 -0.02137 0.03012 0.00000 -0.00279 124 3PX 0.05120 -0.00740 0.02158 0.00000 -0.00145 125 3PY -0.03724 0.00571 -0.01151 0.00000 0.00086 126 3PZ 0.00000 0.00000 0.00000 -0.06275 0.00000 127 4XX -0.00233 0.00059 -0.00195 0.00000 0.00028 128 4YY -0.00136 -0.00042 0.00079 0.00000 -0.00016 129 4ZZ -0.00185 -0.00054 -0.00079 0.00000 0.00007 130 4XY -0.00350 -0.00048 -0.00179 0.00000 0.00006 131 4XZ 0.00000 0.00000 0.00000 -0.00069 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 133 15 H 1S -0.01554 -0.00559 0.00028 0.00000 -0.00048 134 2S -0.01913 -0.00731 0.00082 0.00000 -0.00058 135 16 H 1S -0.02980 0.00434 -0.01695 0.00000 0.00101 136 2S -0.03644 0.00480 -0.02088 0.00000 0.00176 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00007 0.00092 28 4XY 0.00040 -0.00015 0.00138 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00027 31 3 C 1S 0.00290 0.00182 -0.00181 0.00000 0.00000 32 2S -0.00685 -0.00426 0.00392 0.00000 0.00000 33 2PX 0.01053 0.00594 -0.00696 0.00000 0.00000 34 2PY 0.00580 0.00010 0.01178 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01238 0.00172 36 3S -0.00917 -0.00201 0.00148 0.00000 0.00000 37 3PX 0.00407 0.00121 -0.00199 0.00000 0.00000 38 3PY 0.00190 -0.00005 0.00251 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00871 0.00064 40 4XX -0.00029 -0.00044 -0.00030 0.00000 0.00000 41 4YY 0.00052 0.00024 0.00002 0.00000 0.00000 42 4ZZ 0.00027 0.00028 -0.00013 0.00000 0.00000 43 4XY 0.00045 -0.00016 0.00112 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00029 45 4YZ 0.00000 0.00000 0.00000 0.00035 -0.00007 46 4 C 1S -0.00088 0.00015 -0.00195 0.00000 0.00000 47 2S 0.00224 0.00004 0.00413 0.00000 0.00000 48 2PX -0.00191 0.00021 -0.00452 0.00000 0.00000 49 2PY -0.00423 0.00052 -0.00895 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.01134 -0.00132 51 3S 0.00225 -0.00012 0.00556 0.00000 0.00000 52 3PX 0.00025 0.00034 -0.00159 0.00000 0.00000 53 3PY -0.00307 0.00004 -0.00316 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00789 -0.00151 55 4XX -0.00035 -0.00008 -0.00014 0.00000 0.00000 56 4YY 0.00003 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00003 0.00004 -0.00017 0.00000 0.00000 58 4XY -0.00023 -0.00017 0.00044 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00015 -0.00009 60 4YZ 0.00000 0.00000 0.00000 -0.00041 -0.00004 61 5 C 1S 0.00010 -0.00039 0.00021 0.00000 0.00000 62 2S -0.00050 0.00046 -0.00066 0.00000 0.00000 63 2PX 0.00164 0.00016 -0.00195 0.00000 0.00000 64 2PY -0.00040 -0.00027 0.00090 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00046 0.00103 66 3S 0.00001 0.00139 0.00013 0.00000 0.00000 67 3PX 0.00135 -0.00014 -0.00246 0.00000 0.00000 68 3PY -0.00079 -0.00034 0.00040 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00014 0.00023 70 4XX -0.00010 0.00000 -0.00015 0.00000 0.00000 71 4YY 0.00030 -0.00003 0.00033 0.00000 0.00000 72 4ZZ -0.00002 0.00000 -0.00002 0.00000 0.00000 73 4XY 0.00031 -0.00002 0.00005 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00060 -0.00027 75 4YZ 0.00000 0.00000 0.00000 -0.00028 -0.00003 76 6 C 1S -0.00210 0.00007 -0.00024 0.00000 0.00000 77 2S 0.00453 0.00014 0.00071 0.00000 0.00000 78 2PX -0.00284 -0.00026 -0.00062 0.00000 0.00000 79 2PY -0.01196 0.00010 -0.00027 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00912 0.00605 81 3S 0.00665 0.00053 0.00109 0.00000 0.00000 82 3PX -0.00097 -0.00067 -0.00277 0.00000 0.00000 83 3PY -0.00533 -0.00019 -0.00097 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00685 0.00390 85 4XX -0.00037 0.00009 0.00013 0.00000 0.00000 86 4YY 0.00022 -0.00018 -0.00043 0.00000 0.00000 87 4ZZ -0.00019 0.00004 0.00004 0.00000 0.00000 88 4XY 0.00028 0.00008 0.00013 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00017 -0.00007 90 4YZ 0.00000 0.00000 0.00000 0.00026 -0.00032 91 7 H 1S 0.01345 -0.00602 0.01030 0.00000 0.00000 92 2S 0.01314 -0.00211 0.00960 0.00000 0.00000 93 8 H 1S -0.00168 0.00073 -0.00835 0.00000 0.00000 94 2S -0.00032 0.00123 -0.00932 0.00000 0.00000 95 9 H 1S -0.00170 -0.00012 -0.00166 0.00000 0.00000 96 2S -0.00313 -0.00042 -0.00196 0.00000 0.00000 97 10 H 1S 0.00114 0.00000 0.00073 0.00000 0.00000 98 2S 0.00240 -0.00012 0.00184 0.00000 0.00000 99 11 H 1S -0.00293 -0.00015 -0.00056 0.00000 0.00000 100 2S -0.00321 -0.00057 -0.00213 0.00000 0.00000 101 12 C 1S 0.00177 -0.00028 0.00028 0.00000 0.00000 102 2S -0.00348 0.00055 -0.00068 0.00000 0.00000 103 2PX -0.00726 0.00122 -0.00230 0.00000 0.00000 104 2PY -0.00006 -0.00010 -0.00040 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00302 0.00120 106 3S -0.00810 0.00134 0.00179 0.00000 0.00000 107 3PX -0.00308 -0.00010 0.00017 0.00000 0.00000 108 3PY -0.00047 0.00022 0.00135 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00186 0.00053 110 4XX -0.00011 -0.00014 -0.00045 0.00000 0.00000 111 4YY 0.00024 0.00003 0.00025 0.00000 0.00000 112 4ZZ 0.00010 0.00000 0.00005 0.00000 0.00000 113 4XY -0.00001 0.00014 0.00017 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00033 0.00036 115 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00000 116 13 H 1S 0.00051 0.00025 0.00120 0.00000 0.00000 117 2S 0.00249 0.00009 0.00252 0.00000 0.00000 118 14 C 1S -0.00053 0.00017 -0.00008 0.00000 0.00000 119 2S 0.00107 -0.00046 0.00000 0.00000 0.00000 120 2PX 0.00179 -0.00056 0.00028 0.00000 0.00000 121 2PY -0.00099 0.00039 0.00013 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00034 -0.00176 123 3S 0.00214 -0.00123 -0.00127 0.00000 0.00000 124 3PX 0.00112 -0.00034 -0.00037 0.00000 0.00000 125 3PY -0.00076 0.00054 0.00033 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00086 -0.00186 127 4XX -0.00021 0.00006 -0.00003 0.00000 0.00000 128 4YY 0.00014 -0.00001 0.00007 0.00000 0.00000 129 4ZZ -0.00005 0.00001 -0.00003 0.00000 0.00000 130 4XY -0.00006 0.00000 -0.00003 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00004 132 4YZ 0.00000 0.00000 0.00000 0.00004 0.00001 133 15 H 1S 0.00030 -0.00006 0.00013 0.00000 0.00000 134 2S 0.00047 -0.00009 0.00015 0.00000 0.00000 135 16 H 1S -0.00090 0.00018 -0.00020 0.00000 0.00000 136 2S -0.00150 0.00044 -0.00006 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05272 32 2S -0.06329 0.32911 33 2PX -0.00018 -0.00249 0.42198 34 2PY 0.00043 0.00521 -0.00069 0.42301 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32925 36 3S -0.17031 0.26066 -0.00807 -0.00935 0.00000 37 3PX -0.00141 0.01630 0.13313 0.00431 0.00000 38 3PY 0.00125 -0.01741 -0.00652 0.11982 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.22187 40 4XX -0.01821 -0.00120 -0.01099 -0.01003 0.00000 41 4YY -0.01894 0.00008 0.01591 0.00337 0.00000 42 4ZZ -0.01123 -0.01608 -0.00018 0.00069 0.00000 43 4XY 0.00248 -0.00424 -0.00981 0.01685 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00499 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00588 46 4 C 1S 0.01702 -0.03437 -0.02741 -0.07506 0.00000 47 2S -0.03438 0.06008 0.06036 0.15362 0.00000 48 2PX 0.02807 -0.05361 -0.02445 -0.10528 0.00000 49 2PY 0.07471 -0.15673 -0.11241 -0.27886 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.21433 51 3S 0.00523 0.02218 0.02192 0.13487 0.00000 52 3PX 0.00010 -0.01642 0.01808 -0.01758 0.00000 53 3PY 0.01019 -0.03221 -0.05523 -0.08408 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.14004 55 4XX 0.00205 -0.00512 -0.01072 -0.00614 0.00000 56 4YY -0.00567 0.00962 0.00761 0.00049 0.00000 57 4ZZ 0.00188 -0.00432 -0.00148 -0.00612 0.00000 58 4XY -0.00359 0.00745 -0.00718 0.01096 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00406 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01192 61 5 C 1S -0.00333 0.00895 -0.00104 0.01464 0.00000 62 2S 0.00900 -0.02118 0.00087 -0.03916 0.00000 63 2PX 0.00400 -0.01287 0.00579 -0.01896 0.00000 64 2PY -0.01419 0.03732 0.00306 0.04901 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01702 66 3S -0.00727 -0.00525 0.03543 -0.03594 0.00000 67 3PX 0.00960 -0.01765 0.01886 -0.04054 0.00000 68 3PY 0.00231 0.00660 -0.02014 0.00313 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02553 70 4XX 0.00136 -0.00265 -0.00172 -0.00539 0.00000 71 4YY -0.00220 0.00492 0.00274 0.01200 0.00000 72 4ZZ 0.00014 0.00003 -0.00002 -0.00050 0.00000 73 4XY -0.00020 0.00069 0.00025 -0.00021 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00947 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00628 76 6 C 1S -0.00339 0.00579 -0.00449 0.00702 0.00000 77 2S 0.00594 -0.01219 0.01110 -0.01331 0.00000 78 2PX 0.00598 -0.01254 -0.00853 -0.02872 0.00000 79 2PY -0.00599 0.01381 -0.02837 0.00222 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13001 81 3S 0.02372 -0.03543 0.01502 -0.06634 0.00000 82 3PX 0.01216 -0.01804 0.00844 -0.01619 0.00000 83 3PY -0.00867 0.01307 -0.01152 0.01043 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10745 85 4XX -0.00003 -0.00001 -0.00194 -0.00160 0.00000 86 4YY -0.00005 -0.00003 0.00183 0.00144 0.00000 87 4ZZ -0.00037 0.00044 0.00016 0.00042 0.00000 88 4XY -0.00031 0.00094 0.00006 0.00056 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00062 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00074 91 7 H 1S 0.01275 -0.02713 0.03917 0.02753 0.00000 92 2S 0.01665 -0.03031 0.07921 0.06023 0.00000 93 8 H 1S -0.06052 0.11477 0.17032 -0.20713 0.00000 94 2S -0.01452 0.02754 0.14949 -0.18782 0.00000 95 9 H 1S 0.01277 -0.02715 -0.03443 -0.03360 0.00000 96 2S 0.01638 -0.02943 -0.07260 -0.06318 0.00000 97 10 H 1S -0.00827 0.01941 0.01026 0.03366 0.00000 98 2S -0.01365 0.02937 0.01548 0.06915 0.00000 99 11 H 1S -0.00094 0.00232 -0.00322 0.00275 0.00000 100 2S 0.00210 -0.00321 0.00278 0.00045 0.00000 101 12 C 1S 0.00230 -0.00604 0.01092 0.00156 0.00000 102 2S -0.00484 0.01195 -0.02170 -0.00363 0.00000 103 2PX -0.00943 0.01983 -0.04077 -0.00443 0.00000 104 2PY 0.00183 -0.00087 0.00471 0.00497 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01060 106 3S -0.01848 0.03716 -0.09838 -0.00691 0.00000 107 3PX -0.00301 0.00867 -0.01446 0.01865 0.00000 108 3PY -0.00541 0.00896 -0.03448 -0.01365 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00768 110 4XX 0.00036 -0.00073 0.00159 0.00025 0.00000 111 4YY -0.00010 -0.00001 -0.00035 0.00008 0.00000 112 4ZZ 0.00015 -0.00044 0.00065 0.00006 0.00000 113 4XY -0.00072 0.00152 -0.00278 -0.00005 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00112 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00117 116 13 H 1S -0.00223 0.00346 -0.00826 -0.00142 0.00000 117 2S -0.00192 0.00229 -0.00926 0.00021 0.00000 118 14 C 1S -0.00118 0.00216 -0.00474 -0.00023 0.00000 119 2S 0.00240 -0.00461 0.00932 0.00027 0.00000 120 2PX 0.00397 -0.00647 0.01462 0.00250 0.00000 121 2PY -0.00243 0.00340 -0.01097 -0.00136 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00561 123 3S 0.00988 -0.01721 0.05276 0.01882 0.00000 124 3PX 0.00427 -0.00747 0.02172 0.00330 0.00000 125 3PY -0.00261 0.00411 -0.01506 -0.00796 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00517 127 4XX -0.00026 0.00067 -0.00100 0.00022 0.00000 128 4YY 0.00007 -0.00025 0.00048 -0.00011 0.00000 129 4ZZ -0.00007 0.00009 -0.00028 -0.00001 0.00000 130 4XY -0.00011 0.00009 -0.00039 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00069 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 133 15 H 1S 0.00014 -0.00124 0.00084 -0.00063 0.00000 134 2S -0.00008 -0.00093 0.00070 -0.00071 0.00000 135 16 H 1S -0.00153 0.00282 -0.00579 -0.00060 0.00000 136 2S -0.00253 0.00519 -0.01188 -0.00182 0.00000 36 37 38 39 40 36 3S 0.24642 37 3PX 0.00018 0.05218 38 3PY -0.01479 -0.00039 0.03781 39 3PZ 0.00000 0.00000 0.00000 0.15090 40 4XX -0.00076 -0.00272 -0.00238 0.00000 0.00104 41 4YY 0.00094 0.00392 0.00057 0.00000 -0.00054 42 4ZZ -0.01158 -0.00078 0.00110 0.00000 0.00015 43 4XY -0.00569 -0.00284 0.00454 0.00000 -0.00005 44 4XZ 0.00000 0.00000 0.00000 -0.00313 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00381 0.00000 46 4 C 1S 0.00481 -0.00690 -0.00873 0.00000 0.00187 47 2S 0.02458 0.00820 0.03689 0.00000 -0.00525 48 2PX -0.08016 0.01417 -0.03103 0.00000 0.01061 49 2PY -0.11055 -0.06197 -0.06498 0.00000 0.00758 50 2PZ 0.00000 0.00000 0.00000 0.14101 0.00000 51 3S -0.00931 -0.00355 0.03022 0.00000 -0.00399 52 3PX -0.02175 0.00973 -0.00484 0.00000 0.00216 53 3PY -0.01621 -0.02422 -0.01807 0.00000 0.00287 54 3PZ 0.00000 0.00000 0.00000 0.09322 0.00000 55 4XX -0.00696 -0.00358 -0.00224 0.00000 0.00072 56 4YY 0.00973 0.00323 0.00012 0.00000 -0.00034 57 4ZZ -0.00222 -0.00014 -0.00139 0.00000 0.00017 58 4XY 0.00485 -0.00059 0.00279 0.00000 0.00017 59 4XZ 0.00000 0.00000 0.00000 -0.00234 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00839 0.00000 61 5 C 1S -0.00739 0.00966 0.00082 0.00000 0.00086 62 2S -0.00512 -0.01404 -0.01184 0.00000 -0.00144 63 2PX 0.02107 -0.00295 0.01723 0.00000 -0.00216 64 2PY 0.04633 0.03793 0.02372 0.00000 0.00297 65 2PZ 0.00000 0.00000 0.00000 -0.02464 0.00000 66 3S 0.01939 -0.00567 -0.01263 0.00000 -0.00328 67 3PX -0.00891 0.00650 -0.00304 0.00000 0.00033 68 3PY 0.01136 0.00312 0.00425 0.00000 0.00157 69 3PZ 0.00000 0.00000 0.00000 -0.02531 0.00000 70 4XX -0.00436 -0.00050 -0.00223 0.00000 0.00035 71 4YY 0.00554 0.00185 0.00434 0.00000 -0.00043 72 4ZZ -0.00009 0.00034 -0.00009 0.00000 0.00009 73 4XY 0.00001 0.00191 0.00023 0.00000 0.00012 74 4XZ 0.00000 0.00000 0.00000 0.00702 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00398 0.00000 76 6 C 1S 0.02751 -0.00860 0.00961 0.00000 -0.00007 77 2S -0.03917 0.01193 -0.01229 0.00000 0.00009 78 2PX -0.02887 -0.01373 -0.02392 0.00000 0.00212 79 2PY 0.04301 -0.02125 -0.00893 0.00000 0.00137 80 2PZ 0.00000 0.00000 0.00000 -0.10667 0.00000 81 3S -0.06278 0.01120 -0.02336 0.00000 0.00097 82 3PX -0.02693 0.00457 -0.00627 0.00000 0.00208 83 3PY 0.02072 -0.00527 -0.00212 0.00000 0.00115 84 3PZ 0.00000 0.00000 0.00000 -0.08488 0.00000 85 4XX 0.00148 -0.00228 -0.00120 0.00000 -0.00013 86 4YY -0.00010 0.00201 0.00158 0.00000 0.00013 87 4ZZ 0.00143 -0.00026 0.00032 0.00000 -0.00001 88 4XY 0.00098 0.00056 0.00024 0.00000 -0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 7 H 1S -0.05456 0.01363 0.00237 0.00000 -0.00082 92 2S -0.05391 0.02733 0.01232 0.00000 -0.00417 93 8 H 1S 0.10036 0.05609 -0.06654 0.00000 0.00023 94 2S 0.03003 0.04350 -0.05462 0.00000 0.00031 95 9 H 1S -0.05465 -0.00504 -0.01261 0.00000 0.00613 96 2S -0.04960 -0.01544 -0.02051 0.00000 0.00730 97 10 H 1S 0.03477 0.02025 0.02017 0.00000 -0.00021 98 2S 0.03427 0.02503 0.02905 0.00000 -0.00092 99 11 H 1S 0.01222 -0.00056 0.00028 0.00000 0.00003 100 2S 0.01006 -0.00009 0.00379 0.00000 0.00018 101 12 C 1S -0.00314 0.00356 0.00721 0.00000 0.00046 102 2S 0.01063 -0.00927 -0.01306 0.00000 -0.00088 103 2PX 0.09168 -0.05232 -0.00538 0.00000 -0.00118 104 2PY -0.03762 0.02247 -0.00082 0.00000 -0.00078 105 2PZ 0.00000 0.00000 0.00000 -0.01119 0.00000 106 3S 0.05621 -0.04971 -0.01702 0.00000 -0.00026 107 3PX 0.03041 -0.01975 0.00013 0.00000 -0.00067 108 3PY 0.00518 -0.01037 -0.00380 0.00000 -0.00004 109 3PZ 0.00000 0.00000 0.00000 -0.00708 0.00000 110 4XX 0.00076 -0.00011 0.00036 0.00000 0.00003 111 4YY -0.00003 -0.00012 0.00006 0.00000 0.00001 112 4ZZ -0.00063 0.00045 0.00049 0.00000 0.00005 113 4XY 0.00351 -0.00200 -0.00009 0.00000 -0.00011 114 4XZ 0.00000 0.00000 0.00000 -0.00129 0.00000 115 4YZ 0.00000 0.00000 0.00000 -0.00089 0.00000 116 13 H 1S 0.01434 -0.01018 -0.00276 0.00000 0.00009 117 2S 0.01072 -0.00853 0.00114 0.00000 0.00000 118 14 C 1S 0.01516 -0.00863 -0.00011 0.00000 -0.00007 119 2S -0.02831 0.01614 0.00004 0.00000 0.00020 120 2PX -0.05088 0.02937 -0.00445 0.00000 0.00010 121 2PY 0.04305 -0.02211 0.00308 0.00000 0.00028 122 2PZ 0.00000 0.00000 0.00000 0.00440 0.00000 123 3S -0.04342 0.03176 0.00531 0.00000 0.00000 124 3PX -0.02527 0.01787 -0.00039 0.00000 -0.00004 125 3PY 0.01821 -0.01117 -0.00116 0.00000 0.00020 126 3PZ 0.00000 0.00000 0.00000 0.00461 0.00000 127 4XX 0.00133 -0.00081 -0.00017 0.00000 -0.00009 128 4YY 0.00039 -0.00009 0.00014 0.00000 0.00005 129 4ZZ 0.00121 -0.00070 0.00006 0.00000 0.00001 130 4XY 0.00213 -0.00112 0.00041 0.00000 0.00001 131 4XZ 0.00000 0.00000 0.00000 -0.00061 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 133 15 H 1S 0.00999 -0.00360 0.00199 0.00000 0.00035 134 2S 0.01242 -0.00521 0.00200 0.00000 0.00032 135 16 H 1S 0.01351 -0.00854 0.00163 0.00000 -0.00020 136 2S 0.01948 -0.01219 0.00039 0.00000 -0.00035 41 42 43 44 45 41 4YY 0.00117 42 4ZZ 0.00006 0.00092 43 4XY -0.00029 0.00026 0.00170 44 4XZ 0.00000 0.00000 0.00000 0.00052 45 4YZ 0.00000 0.00000 0.00000 0.00024 0.00044 46 4 C 1S -0.00548 0.00188 -0.00383 0.00000 0.00000 47 2S 0.00976 -0.00432 0.00723 0.00000 0.00000 48 2PX -0.00940 0.00293 0.00740 0.00000 0.00000 49 2PY -0.00106 0.00544 -0.00903 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00471 0.01178 51 3S 0.00690 -0.00220 0.00890 0.00000 0.00000 52 3PX -0.00113 0.00081 0.00235 0.00000 0.00000 53 3PY -0.00102 0.00102 -0.00318 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00387 0.00806 55 4XX -0.00055 0.00019 0.00051 0.00000 0.00000 56 4YY 0.00031 -0.00040 -0.00056 0.00000 0.00000 57 4ZZ -0.00037 0.00029 -0.00030 0.00000 0.00000 58 4XY -0.00052 -0.00026 0.00079 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00028 60 4YZ 0.00000 0.00000 0.00000 0.00036 0.00005 61 5 C 1S -0.00168 0.00013 0.00146 0.00000 0.00000 62 2S 0.00368 0.00006 -0.00330 0.00000 0.00000 63 2PX 0.00535 -0.00027 -0.00393 0.00000 0.00000 64 2PY -0.00883 0.00046 0.00527 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00651 0.00890 66 3S 0.00450 -0.00013 -0.00347 0.00000 0.00000 67 3PX 0.00164 0.00032 -0.00317 0.00000 0.00000 68 3PY -0.00313 0.00022 0.00167 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00495 0.00589 70 4XX -0.00021 0.00010 0.00015 0.00000 0.00000 71 4YY 0.00021 -0.00019 0.00022 0.00000 0.00000 72 4ZZ -0.00018 0.00004 0.00007 0.00000 0.00000 73 4XY -0.00043 0.00005 0.00009 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00016 0.00026 75 4YZ 0.00000 0.00000 0.00000 -0.00008 -0.00033 76 6 C 1S 0.00003 -0.00040 -0.00031 0.00000 0.00000 77 2S -0.00018 0.00049 0.00103 0.00000 0.00000 78 2PX -0.00197 0.00022 -0.00031 0.00000 0.00000 79 2PY -0.00156 0.00007 -0.00076 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00056 81 3S 0.00065 0.00110 0.00050 0.00000 0.00000 82 3PX -0.00131 0.00054 -0.00142 0.00000 0.00000 83 3PY -0.00184 -0.00011 0.00028 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00028 -0.00016 85 4XX 0.00016 -0.00001 -0.00005 0.00000 0.00000 86 4YY -0.00006 -0.00001 -0.00022 0.00000 0.00000 87 4ZZ -0.00001 0.00000 0.00002 0.00000 0.00000 88 4XY -0.00022 0.00002 0.00037 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00033 0.00040 90 4YZ 0.00000 0.00000 0.00000 0.00040 0.00021 91 7 H 1S 0.00355 0.00076 0.00875 0.00000 0.00000 92 2S 0.00520 0.00126 0.00765 0.00000 0.00000 93 8 H 1S 0.00561 -0.00609 -0.01547 0.00000 0.00000 94 2S 0.00528 -0.00221 -0.01419 0.00000 0.00000 95 9 H 1S -0.00337 0.00077 0.00717 0.00000 0.00000 96 2S -0.00628 0.00124 0.00516 0.00000 0.00000 97 10 H 1S -0.00221 -0.00010 0.00149 0.00000 0.00000 98 2S -0.00219 -0.00042 0.00291 0.00000 0.00000 99 11 H 1S 0.00055 0.00008 -0.00119 0.00000 0.00000 100 2S 0.00124 -0.00001 -0.00320 0.00000 0.00000 101 12 C 1S 0.00027 -0.00005 -0.00037 0.00000 0.00000 102 2S -0.00063 -0.00003 0.00066 0.00000 0.00000 103 2PX -0.00067 -0.00034 0.00221 0.00000 0.00000 104 2PY 0.00038 0.00061 0.00063 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00114 0.00041 106 3S -0.00282 -0.00103 0.00255 0.00000 0.00000 107 3PX -0.00015 -0.00016 0.00166 0.00000 0.00000 108 3PY -0.00044 -0.00026 0.00107 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00084 0.00011 110 4XX 0.00004 0.00003 -0.00011 0.00000 0.00000 111 4YY -0.00001 -0.00003 0.00004 0.00000 0.00000 112 4ZZ 0.00000 0.00001 -0.00003 0.00000 0.00000 113 4XY -0.00004 -0.00005 0.00021 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00049 -0.00030 115 4YZ 0.00000 0.00000 0.00000 0.00011 0.00005 116 13 H 1S -0.00033 -0.00037 0.00012 0.00000 0.00000 117 2S -0.00005 -0.00042 0.00087 0.00000 0.00000 118 14 C 1S -0.00008 -0.00011 0.00023 0.00000 0.00000 119 2S 0.00013 0.00017 -0.00050 0.00000 0.00000 120 2PX 0.00020 0.00043 -0.00097 0.00000 0.00000 121 2PY -0.00034 -0.00036 0.00049 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00469 0.00287 123 3S 0.00114 0.00066 -0.00108 0.00000 0.00000 124 3PX 0.00052 0.00037 -0.00078 0.00000 0.00000 125 3PY -0.00054 -0.00019 0.00038 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00428 0.00273 127 4XX 0.00000 0.00001 0.00011 0.00000 0.00000 128 4YY 0.00000 -0.00002 -0.00005 0.00000 0.00000 129 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 130 4XY 0.00000 -0.00002 0.00002 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00004 0.00001 132 4YZ 0.00000 0.00000 0.00000 -0.00007 -0.00003 133 15 H 1S -0.00007 -0.00015 -0.00024 0.00000 0.00000 134 2S 0.00003 -0.00021 -0.00040 0.00000 0.00000 135 16 H 1S -0.00001 -0.00010 0.00053 0.00000 0.00000 136 2S -0.00010 -0.00010 0.00080 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05263 47 2S -0.06344 0.32981 48 2PX -0.00062 -0.00578 0.42265 49 2PY 0.00001 -0.00121 0.00067 0.42127 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33019 51 3S -0.16800 0.25723 0.01175 0.00263 0.00000 52 3PX -0.00370 0.02675 0.12075 -0.00252 0.00000 53 3PY -0.00077 0.00498 -0.00268 0.13422 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.22452 55 4XX -0.02062 0.00292 0.01887 0.00850 0.00000 56 4YY -0.01649 -0.00414 -0.01070 -0.00697 0.00000 57 4ZZ -0.01129 -0.01599 -0.00068 -0.00013 0.00000 58 4XY -0.00087 0.00150 0.00939 -0.01476 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00748 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00153 61 5 C 1S 0.01690 -0.03415 0.05172 -0.06043 0.00000 62 2S -0.03409 0.05964 -0.10341 0.12832 0.00000 63 2PX -0.05094 0.10816 -0.12345 0.16829 0.00000 64 2PY 0.06110 -0.12370 0.16146 -0.18005 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.20821 66 3S 0.00460 0.02505 -0.11505 0.07640 0.00000 67 3PX -0.00916 0.01954 -0.02326 0.07608 0.00000 68 3PY 0.00622 -0.03254 0.04636 -0.02686 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.13477 70 4XX -0.00115 0.00058 0.01206 0.00282 0.00000 71 4YY -0.00253 0.00404 -0.00878 -0.00844 0.00000 72 4ZZ 0.00187 -0.00431 0.00462 -0.00416 0.00000 73 4XY 0.00568 -0.01112 0.00508 -0.00898 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00851 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00939 76 6 C 1S -0.00315 0.00867 -0.01312 0.00642 0.00000 77 2S 0.00855 -0.02018 0.03365 -0.02077 0.00000 78 2PX 0.01476 -0.03846 0.04583 -0.02543 0.00000 79 2PY -0.00340 0.00748 -0.00444 0.01071 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01852 81 3S -0.00666 -0.00798 0.05519 0.04570 0.00000 82 3PX 0.00185 -0.01403 0.04175 0.00078 0.00000 83 3PY 0.00863 -0.00921 0.02832 -0.02868 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02955 85 4XX -0.00109 0.00240 -0.00592 0.00502 0.00000 86 4YY 0.00029 -0.00027 0.00085 -0.00055 0.00000 87 4ZZ 0.00014 0.00006 0.00034 -0.00054 0.00000 88 4XY 0.00185 -0.00401 0.00608 -0.00624 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00977 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00500 91 7 H 1S -0.00829 0.01904 -0.01381 -0.03227 0.00000 92 2S -0.01343 0.02802 -0.02989 -0.06191 0.00000 93 8 H 1S 0.01267 -0.02712 -0.00453 0.04822 0.00000 94 2S 0.01614 -0.02899 -0.01587 0.09831 0.00000 95 9 H 1S -0.06066 0.11480 0.26385 0.04656 0.00000 96 2S -0.01411 0.02638 0.23739 0.04191 0.00000 97 10 H 1S 0.01269 -0.02719 0.01228 -0.04707 0.00000 98 2S 0.01607 -0.02893 0.01858 -0.09737 0.00000 99 11 H 1S -0.00830 0.01897 -0.02390 0.02600 0.00000 100 2S -0.01325 0.02757 -0.04901 0.04907 0.00000 101 12 C 1S 0.00008 0.00025 0.00042 -0.00056 0.00000 102 2S -0.00002 -0.00085 0.00092 0.00062 0.00000 103 2PX -0.00135 0.00412 -0.00589 -0.00041 0.00000 104 2PY -0.00139 0.00276 -0.00264 -0.00538 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00498 106 3S 0.00554 -0.00820 -0.00697 0.00501 0.00000 107 3PX -0.00114 0.00449 -0.00935 -0.02025 0.00000 108 3PY 0.00052 -0.00013 -0.00911 0.01901 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00054 110 4XX -0.00001 0.00021 -0.00059 0.00011 0.00000 111 4YY 0.00016 -0.00029 0.00033 -0.00013 0.00000 112 4ZZ 0.00007 -0.00016 0.00043 -0.00015 0.00000 113 4XY 0.00000 0.00002 0.00003 -0.00036 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00748 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 116 13 H 1S 0.00099 -0.00234 0.00212 0.00109 0.00000 117 2S 0.00060 -0.00091 -0.00159 0.00160 0.00000 118 14 C 1S -0.00021 0.00075 -0.00097 0.00060 0.00000 119 2S 0.00059 -0.00180 0.00207 -0.00102 0.00000 120 2PX 0.00074 -0.00229 0.00251 -0.00188 0.00000 121 2PY 0.00156 -0.00251 0.00356 -0.00315 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.06868 123 3S -0.00119 0.00180 0.00575 -0.02495 0.00000 124 3PX -0.00092 0.00149 0.00216 -0.00301 0.00000 125 3PY 0.00173 -0.00391 0.00640 0.00449 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.06569 127 4XX -0.00018 0.00037 -0.00034 -0.00031 0.00000 128 4YY 0.00016 -0.00035 0.00041 -0.00013 0.00000 129 4ZZ 0.00000 0.00001 -0.00005 0.00003 0.00000 130 4XY -0.00003 0.00016 -0.00041 0.00022 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00078 133 15 H 1S 0.00116 -0.00215 0.00213 -0.00108 0.00000 134 2S 0.00057 -0.00062 -0.00163 0.00188 0.00000 135 16 H 1S -0.00092 0.00202 -0.00237 0.00104 0.00000 136 2S -0.00144 0.00314 -0.00298 0.00350 0.00000 51 52 53 54 55 51 3S 0.22529 52 3PX 0.02247 0.03940 53 3PY 0.00448 -0.00200 0.04929 54 3PZ 0.00000 0.00000 0.00000 0.15460 55 4XX 0.00517 0.00492 0.00211 0.00000 0.00182 56 4YY -0.00490 -0.00296 -0.00175 0.00000 -0.00094 57 4ZZ -0.01132 -0.00145 -0.00028 0.00000 -0.00011 58 4XY 0.00212 0.00242 -0.00350 0.00000 0.00025 59 4XZ 0.00000 0.00000 0.00000 -0.00474 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00101 0.00000 61 5 C 1S 0.00543 0.00363 -0.00956 0.00000 -0.00086 62 2S 0.02163 -0.02636 0.02445 0.00000 0.00075 63 2PX 0.06665 -0.01706 0.07956 0.00000 -0.01153 64 2PY -0.11986 0.04206 -0.04980 0.00000 -0.00490 65 2PZ 0.00000 0.00000 0.00000 0.13491 0.00000 66 3S -0.00823 -0.02729 0.00688 0.00000 -0.00237 67 3PX 0.00614 -0.00187 0.02984 0.00000 -0.00303 68 3PY -0.03078 0.01110 -0.00586 0.00000 -0.00062 69 3PZ 0.00000 0.00000 0.00000 0.08798 0.00000 70 4XX 0.00229 0.00305 0.00045 0.00000 0.00097 71 4YY 0.00071 -0.00148 -0.00178 0.00000 -0.00103 72 4ZZ -0.00219 0.00114 -0.00071 0.00000 -0.00002 73 4XY -0.01094 0.00083 -0.00387 0.00000 -0.00011 74 4XZ 0.00000 0.00000 0.00000 0.00646 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00621 0.00000 76 6 C 1S -0.00743 0.00515 0.00698 0.00000 -0.00212 77 2S -0.00520 0.00190 -0.01550 0.00000 0.00482 78 2PX -0.03973 0.00428 -0.04278 0.00000 0.01163 79 2PY 0.04309 -0.01158 0.01819 0.00000 0.00055 80 2PZ 0.00000 0.00000 0.00000 -0.02915 0.00000 81 3S 0.00923 0.01037 0.00712 0.00000 0.00506 82 3PX -0.01598 0.00871 -0.00881 0.00000 0.00419 83 3PY 0.00480 0.00309 -0.00504 0.00000 0.00159 84 3PZ 0.00000 0.00000 0.00000 -0.03082 0.00000 85 4XX 0.00240 -0.00184 0.00095 0.00000 0.00013 86 4YY -0.00110 0.00059 0.00130 0.00000 -0.00044 87 4ZZ -0.00011 0.00034 0.00002 0.00000 -0.00016 88 4XY -0.00547 0.00220 -0.00327 0.00000 0.00010 89 4XZ 0.00000 0.00000 0.00000 0.00654 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00403 0.00000 91 7 H 1S 0.03997 -0.00060 -0.02876 0.00000 -0.00221 92 2S 0.03862 -0.00245 -0.03732 0.00000 -0.00396 93 8 H 1S -0.05139 0.00248 0.01334 0.00000 -0.00404 94 2S -0.04593 -0.00060 0.02684 0.00000 -0.00287 95 9 H 1S 0.10522 0.08315 0.01462 0.00000 0.01574 96 2S 0.03378 0.06594 0.01159 0.00000 0.01464 97 10 H 1S -0.05184 0.00714 -0.01204 0.00000 -0.00637 98 2S -0.04623 0.00877 -0.02543 0.00000 -0.00679 99 11 H 1S 0.04019 -0.01108 0.02677 0.00000 -0.00270 100 2S 0.03821 -0.01571 0.03481 0.00000 -0.00399 101 12 C 1S -0.00739 0.00355 0.00066 0.00000 -0.00050 102 2S 0.01000 -0.00427 -0.00171 0.00000 0.00109 103 2PX 0.00185 0.01165 0.00153 0.00000 0.00161 104 2PY 0.01029 -0.00580 0.00044 0.00000 0.00007 105 2PZ 0.00000 0.00000 0.00000 0.01386 0.00000 106 3S 0.00432 -0.00740 -0.00097 0.00000 0.00426 107 3PX 0.00837 0.00030 -0.00870 0.00000 0.00123 108 3PY 0.00121 -0.00327 0.00756 0.00000 0.00058 109 3PZ 0.00000 0.00000 0.00000 0.00728 0.00000 110 4XX -0.00015 0.00026 0.00017 0.00000 -0.00005 111 4YY -0.00049 0.00012 -0.00014 0.00000 -0.00003 112 4ZZ -0.00051 0.00019 0.00003 0.00000 -0.00001 113 4XY -0.00033 0.00046 -0.00008 0.00000 -0.00001 114 4XZ 0.00000 0.00000 0.00000 -0.00619 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 116 13 H 1S -0.00309 0.00073 -0.00191 0.00000 -0.00003 117 2S -0.00464 0.00161 -0.00113 0.00000 -0.00063 118 14 C 1S -0.00246 0.00272 -0.00051 0.00000 -0.00002 119 2S 0.00295 -0.00416 0.00094 0.00000 0.00006 120 2PX 0.00299 -0.00631 -0.00127 0.00000 0.00005 121 2PY -0.01224 0.01230 0.00148 0.00000 0.00079 122 2PZ 0.00000 0.00000 0.00000 0.06305 0.00000 123 3S 0.00608 -0.00176 -0.00955 0.00000 -0.00053 124 3PX 0.00391 -0.00169 -0.00065 0.00000 -0.00057 125 3PY -0.00739 0.00537 0.00265 0.00000 0.00067 126 3PZ 0.00000 0.00000 0.00000 0.05768 0.00000 127 4XX 0.00089 -0.00016 -0.00008 0.00000 0.00001 128 4YY -0.00085 0.00041 -0.00005 0.00000 0.00001 129 4ZZ -0.00032 0.00022 -0.00008 0.00000 0.00001 130 4XY -0.00021 0.00032 0.00028 0.00000 -0.00002 131 4XZ 0.00000 0.00000 0.00000 0.00034 0.00000 132 4YZ 0.00000 0.00000 0.00000 -0.00087 0.00000 133 15 H 1S -0.00630 0.00505 0.00195 0.00000 0.00026 134 2S -0.00530 0.00399 0.00269 0.00000 -0.00007 135 16 H 1S 0.00355 -0.00045 0.00101 0.00000 -0.00011 136 2S 0.00506 0.00003 0.00238 0.00000 -0.00010 56 57 58 59 60 56 4YY 0.00123 57 4ZZ 0.00032 0.00091 58 4XY -0.00012 -0.00009 0.00115 59 4XZ 0.00000 0.00000 0.00000 0.00025 60 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00069 61 5 C 1S -0.00282 0.00187 0.00563 0.00000 0.00000 62 2S 0.00385 -0.00430 -0.01119 0.00000 0.00000 63 2PX 0.00678 -0.00349 -0.00491 0.00000 0.00000 64 2PY 0.00911 0.00523 0.00983 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00782 0.00977 66 3S 0.00515 -0.00225 -0.01005 0.00000 0.00000 67 3PX 0.00205 -0.00057 -0.00295 0.00000 0.00000 68 3PY 0.00251 0.00130 0.00222 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00503 0.00709 70 4XX -0.00070 -0.00007 0.00012 0.00000 0.00000 71 4YY 0.00088 -0.00014 0.00022 0.00000 0.00000 72 4ZZ -0.00019 0.00029 0.00042 0.00000 0.00000 73 4XY 0.00038 0.00043 0.00023 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00041 75 4YZ 0.00000 0.00000 0.00000 0.00025 0.00002 76 6 C 1S 0.00132 0.00016 0.00055 0.00000 0.00000 77 2S -0.00267 0.00002 -0.00089 0.00000 0.00000 78 2PX -0.00508 -0.00030 -0.00341 0.00000 0.00000 79 2PY -0.00073 0.00009 0.00046 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00464 0.01053 81 3S -0.00391 -0.00002 -0.00205 0.00000 0.00000 82 3PX -0.00195 0.00000 -0.00076 0.00000 0.00000 83 3PY -0.00069 0.00031 0.00175 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00272 0.00764 85 4XX -0.00003 -0.00015 -0.00044 0.00000 0.00000 86 4YY 0.00026 0.00006 0.00022 0.00000 0.00000 87 4ZZ 0.00007 0.00004 0.00011 0.00000 0.00000 88 4XY 0.00021 0.00012 0.00020 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00029 0.00032 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 91 7 H 1S -0.00013 -0.00013 -0.00139 0.00000 0.00000 92 2S 0.00096 -0.00043 -0.00117 0.00000 0.00000 93 8 H 1S 0.00680 0.00075 -0.00655 0.00000 0.00000 94 2S 0.00387 0.00122 -0.00855 0.00000 0.00000 95 9 H 1S -0.00986 -0.00610 0.00540 0.00000 0.00000 96 2S -0.00890 -0.00223 0.00497 0.00000 0.00000 97 10 H 1S 0.00914 0.00074 0.00102 0.00000 0.00000 98 2S 0.00778 0.00120 0.00407 0.00000 0.00000 99 11 H 1S 0.00037 -0.00015 0.00029 0.00000 0.00000 100 2S 0.00103 -0.00043 -0.00087 0.00000 0.00000 101 12 C 1S 0.00018 0.00003 -0.00017 0.00000 0.00000 102 2S -0.00038 -0.00004 0.00040 0.00000 0.00000 103 2PX -0.00086 0.00027 0.00047 0.00000 0.00000 104 2PY -0.00011 -0.00005 -0.00024 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00071 -0.00009 106 3S -0.00212 -0.00012 0.00137 0.00000 0.00000 107 3PX -0.00089 -0.00012 0.00031 0.00000 0.00000 108 3PY -0.00040 -0.00002 -0.00008 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00074 -0.00029 110 4XX 0.00001 0.00001 -0.00006 0.00000 0.00000 111 4YY 0.00002 0.00000 0.00005 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00002 0.00001 0.00011 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 116 13 H 1S 0.00015 -0.00002 0.00043 0.00000 0.00000 117 2S 0.00041 -0.00002 0.00045 0.00000 0.00000 118 14 C 1S 0.00000 0.00004 0.00016 0.00000 0.00000 119 2S -0.00001 -0.00007 -0.00032 0.00000 0.00000 120 2PX 0.00005 -0.00010 -0.00029 0.00000 0.00000 121 2PY -0.00034 0.00021 0.00023 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00044 0.00005 123 3S 0.00019 -0.00011 -0.00071 0.00000 0.00000 124 3PX 0.00027 -0.00004 -0.00029 0.00000 0.00000 125 3PY -0.00020 0.00015 0.00027 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00014 0.00032 127 4XX -0.00001 0.00000 0.00002 0.00000 0.00000 128 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 130 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00002 0.00002 132 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00001 133 15 H 1S -0.00009 0.00008 -0.00005 0.00000 0.00000 134 2S 0.00002 0.00005 -0.00006 0.00000 0.00000 135 16 H 1S -0.00001 -0.00001 0.00005 0.00000 0.00000 136 2S -0.00003 0.00000 0.00020 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05272 62 2S -0.06339 0.32933 63 2PX 0.00011 -0.00112 0.42202 64 2PY -0.00050 -0.00544 0.00064 0.42304 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32864 66 3S -0.17048 0.26182 -0.00989 0.00367 0.00000 67 3PX -0.00112 0.00960 0.12971 0.00142 0.00000 68 3PY -0.00159 0.02137 0.01004 0.12308 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.22169 70 4XX -0.01692 -0.00335 -0.01206 -0.00537 0.00000 71 4YY -0.02020 0.00220 0.01467 0.01323 0.00000 72 4ZZ -0.01124 -0.01608 -0.00001 -0.00068 0.00000 73 4XY -0.00165 0.00281 -0.00818 0.01616 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00318 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00701 76 6 C 1S 0.01725 -0.03509 0.07890 0.01508 0.00000 77 2S -0.03534 0.06219 -0.16700 -0.02658 0.00000 78 2PX -0.07946 0.16179 -0.30911 -0.05454 0.00000 79 2PY -0.01239 0.02795 -0.05622 0.00745 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.22188 81 3S 0.01168 0.01235 -0.07730 -0.06056 0.00000 82 3PX -0.00910 0.03524 -0.08170 -0.00210 0.00000 83 3PY -0.00869 0.00781 -0.06882 0.02885 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.14415 85 4XX -0.00630 0.01123 -0.00420 -0.00553 0.00000 86 4YY 0.00289 -0.00708 0.01162 0.00585 0.00000 87 4ZZ 0.00180 -0.00422 0.00549 0.00191 0.00000 88 4XY -0.00197 0.00349 -0.00386 0.01196 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.01228 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00247 91 7 H 1S -0.00113 0.00266 -0.00240 -0.00409 0.00000 92 2S 0.00222 -0.00345 0.00477 0.00050 0.00000 93 8 H 1S -0.00824 0.01934 0.02132 -0.02830 0.00000 94 2S -0.01357 0.02919 0.03876 -0.06015 0.00000 95 9 H 1S 0.01280 -0.02718 -0.04385 0.02005 0.00000 96 2S 0.01640 -0.02947 -0.08943 0.03508 0.00000 97 10 H 1S -0.06045 0.11474 0.09052 0.25258 0.00000 98 2S -0.01442 0.02750 0.07791 0.22705 0.00000 99 11 H 1S 0.01279 -0.02730 0.04555 -0.01270 0.00000 100 2S 0.01712 -0.03142 0.09681 -0.02916 0.00000 101 12 C 1S 0.00205 -0.00530 0.00963 0.00271 0.00000 102 2S -0.00465 0.01072 -0.02163 -0.00408 0.00000 103 2PX -0.00836 0.01954 -0.03631 -0.01003 0.00000 104 2PY -0.00439 0.00878 -0.01610 -0.00142 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01808 106 3S -0.01626 0.03291 -0.07788 -0.03207 0.00000 107 3PX -0.00977 0.02007 -0.05576 -0.01349 0.00000 108 3PY -0.00097 0.00303 0.00931 -0.01602 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02128 110 4XX -0.00016 0.00034 -0.00023 -0.00032 0.00000 111 4YY 0.00049 -0.00121 0.00190 0.00057 0.00000 112 4ZZ 0.00006 -0.00029 0.00013 0.00040 0.00000 113 4XY 0.00051 -0.00099 0.00166 0.00073 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00152 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 116 13 H 1S 0.00328 -0.00684 0.01214 0.00313 0.00000 117 2S 0.00581 -0.01242 0.02931 0.00522 0.00000 118 14 C 1S 0.00057 -0.00115 0.00215 0.00006 0.00000 119 2S -0.00140 0.00229 -0.00486 -0.00035 0.00000 120 2PX -0.00144 0.00176 -0.00532 -0.00038 0.00000 121 2PY -0.00201 0.00331 -0.01028 0.00024 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00363 123 3S -0.00358 0.00663 -0.02813 0.00832 0.00000 124 3PX 0.00136 -0.00265 0.00372 0.00444 0.00000 125 3PY -0.00026 0.00060 0.00029 0.00292 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.01347 127 4XX -0.00021 0.00052 -0.00105 -0.00012 0.00000 128 4YY 0.00014 -0.00036 0.00051 0.00028 0.00000 129 4ZZ -0.00004 0.00000 -0.00003 -0.00004 0.00000 130 4XY 0.00005 -0.00015 0.00055 -0.00015 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00021 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00046 133 15 H 1S -0.00068 0.00042 -0.00238 0.00018 0.00000 134 2S 0.00107 -0.00306 0.00609 -0.00232 0.00000 135 16 H 1S 0.00022 0.00035 0.00117 -0.00064 0.00000 136 2S 0.00088 -0.00053 0.00448 -0.00052 0.00000 66 67 68 69 70 66 3S 0.24286 67 3PX -0.00146 0.04829 68 3PY 0.01527 0.00410 0.03959 69 3PZ 0.00000 0.00000 0.00000 0.15086 70 4XX -0.00384 -0.00303 -0.00164 0.00000 0.00114 71 4YY 0.00390 0.00363 0.00376 0.00000 -0.00082 72 4ZZ -0.01154 -0.00042 -0.00128 0.00000 0.00028 73 4XY 0.00385 -0.00179 0.00432 0.00000 -0.00018 74 4XZ 0.00000 0.00000 0.00000 -0.00215 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00447 0.00000 76 6 C 1S 0.00586 0.01154 -0.00307 0.00000 -0.00642 77 2S 0.02313 -0.03832 -0.00849 0.00000 0.01126 78 2PX 0.15230 -0.09007 -0.01247 0.00000 0.00462 79 2PY 0.00019 -0.02745 0.01502 0.00000 0.00443 80 2PZ 0.00000 0.00000 0.00000 0.14657 0.00000 81 3S -0.02694 -0.00330 -0.01715 0.00000 0.01029 82 3PX 0.02232 -0.01685 0.00030 0.00000 0.00144 83 3PY -0.00063 -0.02531 0.01100 0.00000 0.00280 84 3PZ 0.00000 0.00000 0.00000 0.09617 0.00000 85 4XX 0.01009 -0.00188 -0.00064 0.00000 0.00004 86 4YY -0.00780 0.00433 0.00137 0.00000 -0.00016 87 4ZZ -0.00201 0.00111 0.00050 0.00000 -0.00045 88 4XY 0.00653 -0.00159 0.00309 0.00000 -0.00037 89 4XZ 0.00000 0.00000 0.00000 0.00843 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00218 0.00000 91 7 H 1S 0.01603 -0.00185 -0.00129 0.00000 -0.00050 92 2S 0.01403 -0.00030 -0.00439 0.00000 -0.00140 93 8 H 1S 0.03421 0.02652 -0.01245 0.00000 0.00037 94 2S 0.03394 0.03404 -0.01941 0.00000 0.00054 95 9 H 1S -0.05576 -0.00842 0.01041 0.00000 0.00894 96 2S -0.05059 -0.02094 0.01445 0.00000 0.00852 97 10 H 1S 0.09985 0.03089 0.08194 0.00000 -0.00769 98 2S 0.02927 0.02304 0.06658 0.00000 -0.00695 99 11 H 1S -0.05685 0.01428 0.00145 0.00000 0.00457 100 2S -0.05599 0.03073 -0.00321 0.00000 0.00116 101 12 C 1S -0.00319 0.00515 -0.00331 0.00000 0.00012 102 2S 0.01217 -0.01194 0.00266 0.00000 -0.00012 103 2PX 0.07239 -0.03913 -0.00355 0.00000 -0.00028 104 2PY 0.02819 -0.02101 -0.00401 0.00000 -0.00003 105 2PZ 0.00000 0.00000 0.00000 -0.02005 0.00000 106 3S 0.04518 -0.03981 -0.00294 0.00000 0.00069 107 3PX 0.03830 -0.03020 -0.00362 0.00000 0.00051 108 3PY 0.01555 -0.00543 -0.00477 0.00000 -0.00028 109 3PZ 0.00000 0.00000 0.00000 -0.01917 0.00000 110 4XX 0.00127 -0.00044 -0.00033 0.00000 -0.00002 111 4YY -0.00222 0.00135 0.00040 0.00000 0.00000 112 4ZZ -0.00048 0.00026 -0.00003 0.00000 0.00002 113 4XY 0.00015 0.00017 0.00009 0.00000 -0.00002 114 4XZ 0.00000 0.00000 0.00000 -0.00134 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 116 13 H 1S -0.02262 0.01430 0.00439 0.00000 -0.00009 117 2S -0.02224 0.01794 0.00355 0.00000 -0.00042 118 14 C 1S 0.00238 0.00129 -0.00274 0.00000 0.00006 119 2S -0.00103 -0.00385 0.00324 0.00000 -0.00001 120 2PX -0.00108 -0.00295 -0.00131 0.00000 0.00013 121 2PY 0.03833 -0.01904 0.00078 0.00000 -0.00006 122 2PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 123 3S 0.00124 -0.00846 0.00351 0.00000 0.00026 124 3PX -0.00642 0.00237 0.00035 0.00000 0.00019 125 3PY 0.01499 -0.00648 0.00166 0.00000 -0.00019 126 3PZ 0.00000 0.00000 0.00000 0.00706 0.00000 127 4XX 0.00104 -0.00085 -0.00004 0.00000 0.00000 128 4YY -0.00012 0.00026 0.00026 0.00000 -0.00001 129 4ZZ 0.00010 0.00018 -0.00020 0.00000 0.00000 130 4XY 0.00058 -0.00014 -0.00002 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00038 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00047 0.00000 133 15 H 1S 0.01675 -0.00930 0.00199 0.00000 -0.00001 134 2S 0.00668 -0.00229 0.00061 0.00000 0.00011 135 16 H 1S -0.00306 0.00112 0.00152 0.00000 -0.00007 136 2S -0.00058 0.00030 0.00080 0.00000 -0.00003 71 72 73 74 75 71 4YY 0.00163 72 4ZZ -0.00007 0.00092 73 4XY 0.00039 -0.00017 0.00133 74 4XZ 0.00000 0.00000 0.00000 0.00069 75 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00029 76 6 C 1S 0.00297 0.00187 -0.00173 0.00000 0.00000 77 2S -0.00712 -0.00434 0.00382 0.00000 0.00000 78 2PX -0.01044 -0.00656 0.00705 0.00000 0.00000 79 2PY -0.00576 -0.00054 -0.01184 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01292 -0.00168 81 3S -0.00728 -0.00175 0.00150 0.00000 0.00000 82 3PX -0.00327 -0.00142 0.00191 0.00000 0.00000 83 3PY -0.00292 -0.00014 -0.00266 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00920 -0.00060 85 4XX -0.00024 -0.00045 -0.00028 0.00000 0.00000 86 4YY 0.00053 0.00026 0.00000 0.00000 0.00000 87 4ZZ 0.00025 0.00028 -0.00012 0.00000 0.00000 88 4XY 0.00047 -0.00016 0.00113 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00029 90 4YZ 0.00000 0.00000 0.00000 0.00033 -0.00007 91 7 H 1S 0.00109 0.00007 0.00068 0.00000 0.00000 92 2S 0.00289 -0.00001 0.00205 0.00000 0.00000 93 8 H 1S -0.00279 -0.00009 -0.00043 0.00000 0.00000 94 2S -0.00364 -0.00040 -0.00184 0.00000 0.00000 95 9 H 1S -0.00620 0.00078 -0.00201 0.00000 0.00000 96 2S -0.00752 0.00124 0.00104 0.00000 0.00000 97 10 H 1S 0.01352 -0.00609 0.01004 0.00000 0.00000 98 2S 0.01255 -0.00222 0.00920 0.00000 0.00000 99 11 H 1S -0.00180 0.00073 -0.00848 0.00000 0.00000 100 2S 0.00001 0.00125 -0.00932 0.00000 0.00000 101 12 C 1S 0.00053 -0.00003 0.00040 0.00000 0.00000 102 2S -0.00117 -0.00014 -0.00077 0.00000 0.00000 103 2PX -0.00174 0.00004 -0.00191 0.00000 0.00000 104 2PY -0.00074 -0.00031 -0.00085 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00151 0.00003 106 3S -0.00356 -0.00080 -0.00061 0.00000 0.00000 107 3PX -0.00191 -0.00050 -0.00132 0.00000 0.00000 108 3PY -0.00020 -0.00002 0.00004 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00133 0.00022 110 4XX -0.00004 0.00001 -0.00013 0.00000 0.00000 111 4YY 0.00012 0.00001 0.00019 0.00000 0.00000 112 4ZZ 0.00002 0.00000 0.00003 0.00000 0.00000 113 4XY 0.00013 0.00003 0.00018 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00055 0.00011 115 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00002 116 13 H 1S 0.00074 0.00015 0.00111 0.00000 0.00000 117 2S 0.00173 0.00023 0.00194 0.00000 0.00000 118 14 C 1S 0.00010 0.00007 -0.00006 0.00000 0.00000 119 2S -0.00022 -0.00027 0.00023 0.00000 0.00000 120 2PX -0.00019 -0.00039 0.00036 0.00000 0.00000 121 2PY 0.00005 -0.00020 0.00104 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00545 -0.00108 123 3S -0.00055 -0.00045 -0.00032 0.00000 0.00000 124 3PX 0.00005 -0.00003 -0.00045 0.00000 0.00000 125 3PY 0.00013 -0.00002 0.00090 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00465 -0.00111 127 4XX -0.00006 0.00001 -0.00011 0.00000 0.00000 128 4YY 0.00006 -0.00001 0.00014 0.00000 0.00000 129 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 130 4XY 0.00001 0.00001 -0.00004 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 132 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00001 133 15 H 1S 0.00013 -0.00021 0.00072 0.00000 0.00000 134 2S 0.00030 -0.00007 0.00044 0.00000 0.00000 135 16 H 1S -0.00011 0.00017 -0.00059 0.00000 0.00000 136 2S -0.00013 0.00026 -0.00093 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05275 77 2S -0.06293 0.32805 78 2PX 0.00050 0.00698 0.42403 79 2PY -0.00022 -0.00069 -0.00136 0.42075 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33441 81 3S -0.17639 0.26906 -0.06081 -0.05229 0.00000 82 3PX 0.00373 -0.01845 0.12455 0.00835 0.00000 83 3PY 0.00154 0.01491 0.03190 0.16051 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.22828 85 4XX -0.01836 -0.00074 0.00977 0.00900 0.00000 86 4YY -0.01906 0.00000 -0.01643 -0.00363 0.00000 87 4ZZ -0.01123 -0.01605 0.00106 0.00010 0.00000 88 4XY 0.00221 -0.00370 0.00898 -0.01797 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00551 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00543 91 7 H 1S -0.00775 0.01764 -0.00977 -0.03241 0.00000 92 2S -0.01432 0.02896 -0.02332 -0.07518 0.00000 93 8 H 1S -0.00082 0.00134 0.00264 -0.00351 0.00000 94 2S 0.00144 -0.00228 0.00180 -0.00345 0.00000 95 9 H 1S -0.00829 0.01908 0.03465 0.00362 0.00000 96 2S -0.01376 0.02906 0.06790 0.00177 0.00000 97 10 H 1S 0.01306 -0.02810 -0.03807 -0.02662 0.00000 98 2S 0.01707 -0.03133 -0.07111 -0.05566 0.00000 99 11 H 1S -0.06025 0.11420 -0.17045 0.20838 0.00000 100 2S -0.01294 0.02466 -0.15659 0.18132 0.00000 101 12 C 1S -0.00398 0.00814 -0.01209 -0.01037 0.00000 102 2S 0.00873 -0.01786 0.02749 0.02527 0.00000 103 2PX 0.01248 -0.02524 0.03398 0.03926 0.00000 104 2PY 0.00936 -0.01886 0.02032 0.02318 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01613 106 3S 0.01439 -0.02145 0.09679 0.03513 0.00000 107 3PX 0.00803 -0.01151 0.05807 0.05619 0.00000 108 3PY 0.00100 -0.00266 -0.00458 -0.02978 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02186 110 4XX 0.00040 -0.00063 -0.00009 0.00181 0.00000 111 4YY -0.00105 0.00232 -0.00258 -0.00488 0.00000 112 4ZZ -0.00023 0.00041 -0.00017 -0.00007 0.00000 113 4XY -0.00168 0.00338 -0.00419 -0.00688 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00905 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00015 116 13 H 1S -0.00757 0.01520 -0.01593 -0.02941 0.00000 117 2S -0.01209 0.02449 -0.03725 -0.06407 0.00000 118 14 C 1S -0.00215 0.00471 -0.00678 -0.00085 0.00000 119 2S 0.00444 -0.00974 0.01535 0.00022 0.00000 120 2PX 0.00613 -0.01201 0.01914 0.00561 0.00000 121 2PY 0.00293 -0.00619 0.01772 -0.02133 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07926 123 3S 0.00894 -0.01610 0.03949 0.04310 0.00000 124 3PX 0.00128 -0.00224 -0.00454 0.02047 0.00000 125 3PY 0.00297 -0.00594 0.00611 -0.02360 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06537 127 4XX 0.00006 -0.00027 0.00013 0.00245 0.00000 128 4YY -0.00025 0.00043 0.00015 -0.00311 0.00000 129 4ZZ -0.00018 0.00026 -0.00017 -0.00009 0.00000 130 4XY -0.00022 0.00040 -0.00115 0.00025 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 133 15 H 1S 0.00214 -0.00487 0.01005 -0.01305 0.00000 134 2S -0.00359 0.00562 -0.00605 -0.01276 0.00000 135 16 H 1S -0.00169 0.00290 -0.00804 0.00676 0.00000 136 2S -0.00210 0.00399 -0.01562 0.01290 0.00000 81 82 83 84 85 81 3S 0.28258 82 3PX -0.03202 0.05315 83 3PY -0.02364 0.01488 0.07426 84 3PZ 0.00000 0.00000 0.00000 0.15719 85 4XX -0.00251 0.00152 0.00333 0.00000 0.00096 86 4YY 0.00300 -0.00309 -0.00182 0.00000 -0.00051 87 4ZZ -0.01211 0.00125 -0.00055 0.00000 0.00015 88 4XY -0.00482 0.00138 -0.00492 0.00000 -0.00011 89 4XZ 0.00000 0.00000 0.00000 0.00348 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00359 0.00000 91 7 H 1S 0.03974 -0.01854 -0.02358 0.00000 0.00016 92 2S 0.05214 -0.02440 -0.04078 0.00000 -0.00108 93 8 H 1S 0.01951 0.00612 -0.00554 0.00000 0.00021 94 2S 0.02102 0.01118 -0.00979 0.00000 0.00040 95 9 H 1S 0.03939 0.02619 0.01420 0.00000 -0.00169 96 2S 0.03802 0.03356 0.01750 0.00000 -0.00135 97 10 H 1S -0.04918 -0.00783 -0.00563 0.00000 -0.00062 98 2S -0.04118 -0.01708 -0.01610 0.00000 -0.00373 99 11 H 1S 0.10150 -0.04972 0.06807 0.00000 0.00044 100 2S 0.02916 -0.03517 0.05077 0.00000 -0.00003 101 12 C 1S 0.01215 -0.00588 -0.00288 0.00000 -0.00144 102 2S -0.03739 0.01310 0.01291 0.00000 0.00298 103 2PX -0.07380 -0.03316 0.03710 0.00000 0.00659 104 2PY -0.08069 0.00439 0.02903 0.00000 0.00248 105 2PZ 0.00000 0.00000 0.00000 -0.01415 0.00000 106 3S -0.05012 0.01122 0.02134 0.00000 0.00632 107 3PX -0.04523 0.00176 0.03165 0.00000 0.00422 108 3PY -0.01051 -0.01439 -0.00763 0.00000 0.00089 109 3PZ 0.00000 0.00000 0.00000 -0.01664 0.00000 110 4XX -0.00341 0.00016 0.00273 0.00000 0.00012 111 4YY 0.00631 -0.00097 -0.00439 0.00000 -0.00029 112 4ZZ 0.00102 -0.00014 0.00000 0.00000 -0.00010 113 4XY 0.00474 -0.00319 -0.00250 0.00000 -0.00008 114 4XZ 0.00000 0.00000 0.00000 0.00624 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 116 13 H 1S 0.05582 -0.00037 -0.02889 0.00000 -0.00181 117 2S 0.07145 -0.01466 -0.04514 0.00000 -0.00295 118 14 C 1S 0.00248 -0.00632 0.00781 0.00000 -0.00006 119 2S -0.00850 0.01063 -0.01350 0.00000 -0.00022 120 2PX -0.04303 0.01924 -0.00351 0.00000 -0.00027 121 2PY -0.01109 -0.03009 -0.02898 0.00000 0.00094 122 2PZ 0.00000 0.00000 0.00000 -0.05749 0.00000 123 3S -0.03024 0.02687 0.00888 0.00000 0.00020 124 3PX -0.01501 0.00764 0.00564 0.00000 -0.00038 125 3PY -0.00394 -0.01289 -0.01739 0.00000 0.00025 126 3PZ 0.00000 0.00000 0.00000 -0.04718 0.00000 127 4XX -0.00164 -0.00025 0.00261 0.00000 0.00021 128 4YY 0.00234 -0.00063 -0.00348 0.00000 -0.00015 129 4ZZ 0.00014 -0.00022 0.00073 0.00000 0.00001 130 4XY 0.00114 -0.00142 -0.00005 0.00000 0.00002 131 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00102 0.00000 133 15 H 1S -0.00395 -0.01331 -0.02684 0.00000 -0.00006 134 2S 0.01269 -0.01470 -0.02403 0.00000 -0.00060 135 16 H 1S 0.01709 -0.00315 0.00753 0.00000 0.00042 136 2S 0.01161 -0.00835 0.01331 0.00000 0.00082 86 87 88 89 90 86 4YY 0.00121 87 4ZZ 0.00004 0.00092 88 4XY -0.00026 0.00023 0.00173 89 4XZ 0.00000 0.00000 0.00000 0.00052 90 4YZ 0.00000 0.00000 0.00000 0.00023 0.00042 91 7 H 1S -0.00220 -0.00013 0.00186 0.00000 0.00000 92 2S -0.00160 -0.00059 0.00313 0.00000 0.00000 93 8 H 1S 0.00058 -0.00001 -0.00118 0.00000 0.00000 94 2S 0.00102 -0.00012 -0.00275 0.00000 0.00000 95 9 H 1S -0.00069 -0.00013 0.00160 0.00000 0.00000 96 2S -0.00171 -0.00044 0.00260 0.00000 0.00000 97 10 H 1S 0.00356 0.00072 0.00885 0.00000 0.00000 98 2S 0.00501 0.00120 0.00797 0.00000 0.00000 99 11 H 1S 0.00565 -0.00605 -0.01561 0.00000 0.00000 100 2S 0.00577 -0.00210 -0.01485 0.00000 0.00000 101 12 C 1S 0.00120 -0.00029 -0.00135 0.00000 0.00000 102 2S -0.00219 0.00068 0.00249 0.00000 0.00000 103 2PX -0.00409 0.00094 0.00806 0.00000 0.00000 104 2PY -0.00077 0.00051 0.00260 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00303 -0.00223 106 3S -0.00727 0.00119 0.00489 0.00000 0.00000 107 3PX -0.00371 0.00061 0.00179 0.00000 0.00000 108 3PY -0.00090 0.00002 0.00277 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00227 -0.00126 110 4XX 0.00017 -0.00003 0.00021 0.00000 0.00000 111 4YY 0.00007 -0.00008 -0.00017 0.00000 0.00000 112 4ZZ 0.00004 0.00000 -0.00013 0.00000 0.00000 113 4XY 0.00003 -0.00015 0.00043 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00017 -0.00045 115 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 13 H 1S 0.00033 -0.00048 -0.00120 0.00000 0.00000 117 2S 0.00107 -0.00091 -0.00040 0.00000 0.00000 118 14 C 1S -0.00007 -0.00013 0.00028 0.00000 0.00000 119 2S 0.00012 0.00022 -0.00060 0.00000 0.00000 120 2PX -0.00003 0.00043 -0.00200 0.00000 0.00000 121 2PY -0.00163 0.00025 0.00219 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00083 0.00174 123 3S 0.00015 0.00060 -0.00247 0.00000 0.00000 124 3PX 0.00074 0.00003 -0.00221 0.00000 0.00000 125 3PY -0.00085 0.00029 0.00194 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00007 0.00212 127 4XX -0.00009 0.00001 0.00024 0.00000 0.00000 128 4YY 0.00001 -0.00001 -0.00009 0.00000 0.00000 129 4ZZ -0.00001 0.00000 0.00003 0.00000 0.00000 130 4XY 0.00003 -0.00002 0.00003 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00008 -0.00007 132 4YZ 0.00000 0.00000 0.00000 0.00006 0.00001 133 15 H 1S -0.00049 0.00010 0.00006 0.00000 0.00000 134 2S 0.00019 -0.00035 -0.00088 0.00000 0.00000 135 16 H 1S 0.00012 -0.00016 0.00098 0.00000 0.00000 136 2S -0.00003 -0.00020 0.00113 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21773 92 2S 0.17267 0.16149 93 8 H 1S -0.02220 -0.02171 0.21736 94 2S -0.02330 -0.02276 0.17113 0.15420 95 9 H 1S -0.01019 -0.02201 -0.02180 -0.02255 0.21727 96 2S -0.02201 -0.03571 -0.02220 -0.02296 0.17144 97 10 H 1S 0.00284 0.01039 -0.01057 -0.02341 -0.02166 98 2S 0.00631 0.02069 -0.02330 -0.03773 -0.02236 99 11 H 1S -0.01133 -0.02289 0.00316 0.00685 -0.01001 100 2S -0.02332 -0.03465 0.01007 0.02032 -0.02181 101 12 C 1S 0.00754 0.00397 0.00268 0.00659 -0.00148 102 2S -0.01673 -0.01068 -0.00501 -0.01218 0.00379 103 2PX -0.02437 -0.04533 -0.01235 -0.02212 0.00272 104 2PY 0.01139 -0.00330 -0.00280 -0.00532 -0.00058 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.03645 -0.03521 -0.02730 -0.03941 0.00654 107 3PX 0.00028 -0.01374 -0.01387 -0.01678 -0.00160 108 3PY 0.00697 0.00257 -0.00616 -0.00938 -0.00147 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00102 -0.00287 0.00049 0.00080 -0.00039 111 4YY 0.00092 0.00290 -0.00021 -0.00017 0.00000 112 4ZZ 0.00033 0.00005 0.00016 0.00042 0.00011 113 4XY -0.00012 0.00111 -0.00104 -0.00180 0.00005 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00345 0.01409 -0.00136 -0.00204 0.00061 117 2S 0.01374 0.03086 -0.00411 -0.00447 -0.00237 118 14 C 1S -0.00255 -0.00358 -0.00141 -0.00198 -0.00025 119 2S 0.00445 0.00654 0.00284 0.00429 0.00046 120 2PX 0.00726 0.01465 0.00423 0.00605 0.00040 121 2PY -0.00544 -0.00412 -0.00311 -0.00347 0.00236 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.01436 0.00858 0.00814 0.01333 -0.00047 124 3PX 0.00558 0.00677 0.00586 0.00794 -0.00029 125 3PY -0.00616 -0.00270 -0.00186 -0.00369 0.00408 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.00027 -0.00119 -0.00055 -0.00100 0.00000 128 4YY 0.00012 0.00126 0.00028 0.00048 0.00007 129 4ZZ -0.00035 -0.00054 -0.00007 -0.00006 -0.00001 130 4XY -0.00022 -0.00078 -0.00012 -0.00004 -0.00021 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 15 H 1S -0.00113 0.00316 0.00103 0.00238 0.00066 134 2S -0.00155 0.00398 0.00166 0.00353 -0.00135 135 16 H 1S -0.00169 -0.00752 -0.00223 -0.00354 -0.00056 136 2S -0.00322 -0.00969 -0.00380 -0.00624 -0.00014 96 97 98 99 100 96 2S 0.15537 97 10 H 1S -0.02193 0.21744 98 2S -0.02264 0.17119 0.15426 99 11 H 1S -0.02156 -0.02267 -0.02360 0.21858 100 2S -0.03515 -0.02116 -0.02162 0.17239 0.16074 101 12 C 1S -0.00370 0.00306 0.00615 0.00567 0.00388 102 2S 0.00800 -0.00581 -0.01135 -0.01126 -0.00818 103 2PX 0.00272 -0.01194 -0.02359 -0.02138 -0.04562 104 2PY -0.00015 -0.00381 -0.00868 -0.01196 -0.01087 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.02187 -0.02675 -0.03612 -0.03999 -0.04518 107 3PX 0.00101 -0.01566 -0.02228 -0.00579 -0.01352 108 3PY 0.00068 -0.00568 -0.00585 -0.01868 -0.02309 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00065 -0.00042 -0.00086 0.00015 -0.00061 111 4YY 0.00002 0.00082 0.00159 0.00032 0.00099 112 4ZZ 0.00003 0.00020 0.00034 0.00041 0.00031 113 4XY 0.00001 0.00087 0.00142 -0.00119 -0.00317 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00167 0.00507 0.00958 0.00278 0.00579 117 2S -0.00304 0.01064 0.01849 -0.00227 -0.00169 118 14 C 1S -0.00096 0.00010 0.00094 0.00219 -0.00625 119 2S 0.00181 -0.00022 -0.00117 -0.00592 0.00935 120 2PX 0.00269 0.00017 0.00125 -0.00208 0.02090 121 2PY 0.00206 0.00159 0.00133 -0.01512 -0.00767 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00205 -0.00013 -0.00315 0.00528 0.02378 124 3PX -0.00194 0.00163 0.00188 0.01497 0.02306 125 3PY 0.00511 0.00339 0.00326 -0.01583 -0.01241 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.00003 -0.00042 -0.00086 -0.00001 -0.00157 128 4YY 0.00011 0.00050 0.00086 -0.00053 0.00082 129 4ZZ -0.00004 -0.00003 0.00000 -0.00001 -0.00062 130 4XY -0.00038 -0.00007 -0.00012 0.00062 -0.00009 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 15 H 1S 0.00070 0.00166 0.00224 -0.00541 0.00803 134 2S -0.00207 0.00074 0.00287 0.00531 0.01358 135 16 H 1S -0.00141 -0.00155 -0.00339 0.00205 -0.00935 136 2S -0.00147 -0.00175 -0.00387 0.00698 -0.00821 101 102 103 104 105 101 12 C 1S 2.05290 102 2S -0.06485 0.33124 103 2PX 0.00312 -0.00855 0.41401 104 2PY 0.00016 0.00628 -0.01363 0.42491 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.32720 106 3S -0.15774 0.25080 0.11960 -0.05079 0.00000 107 3PX -0.00842 0.01432 0.14519 0.01141 0.00000 108 3PY 0.01258 -0.03445 0.04547 0.10610 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.21641 110 4XX -0.01705 -0.00293 0.01213 0.00983 0.00000 111 4YY -0.01998 0.00187 -0.00860 -0.02034 0.00000 112 4ZZ -0.01130 -0.01620 -0.00037 0.00127 0.00000 113 4XY -0.00068 0.00026 0.01038 -0.01134 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00719 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00828 116 13 H 1S -0.05871 0.11218 -0.05408 -0.26406 0.00000 117 2S -0.00973 0.02139 -0.04471 -0.24157 0.00000 118 14 C 1S 0.02033 -0.04160 0.06382 -0.06006 0.00000 119 2S -0.03976 0.07303 -0.12348 0.11775 0.00000 120 2PX -0.06686 0.13861 -0.16514 0.17467 0.00000 121 2PY 0.05335 -0.11233 0.16420 -0.11521 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.30997 123 3S -0.01400 0.04857 -0.13125 0.14010 0.00000 124 3PX -0.01547 0.04324 -0.07558 0.07201 0.00000 125 3PY 0.01126 -0.02819 0.05910 -0.03924 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.22261 127 4XX -0.00163 0.00244 0.00757 0.00841 0.00000 128 4YY -0.00065 -0.00040 -0.00315 -0.01329 0.00000 129 4ZZ 0.00242 -0.00507 0.00602 -0.00544 0.00000 130 4XY 0.00525 -0.01047 0.00836 -0.00422 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00997 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00832 133 15 H 1S 0.01115 -0.02839 0.02136 -0.03983 0.00000 134 2S 0.01391 -0.03368 0.02203 -0.08868 0.00000 135 16 H 1S 0.01301 -0.02960 0.03730 -0.01143 0.00000 136 2S 0.01475 -0.03037 0.06792 -0.00879 0.00000 106 107 108 109 110 106 3S 0.27475 107 3PX 0.06132 0.06475 108 3PY -0.01716 0.01166 0.04779 109 3PZ 0.00000 0.00000 0.00000 0.14360 110 4XX -0.00129 0.00369 0.00366 0.00000 0.00152 111 4YY 0.00304 -0.00330 -0.00605 0.00000 -0.00113 112 4ZZ -0.01146 -0.00068 0.00187 0.00000 0.00024 113 4XY 0.00501 0.00187 -0.00032 0.00000 -0.00005 114 4XZ 0.00000 0.00000 0.00000 -0.00506 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00547 0.00000 116 13 H 1S 0.10553 -0.02370 -0.08289 0.00000 -0.01015 117 2S 0.03488 -0.02758 -0.06101 0.00000 -0.00986 118 14 C 1S 0.00790 0.01538 -0.00415 0.00000 -0.00152 119 2S -0.00067 -0.03638 0.01389 0.00000 0.00198 120 2PX 0.04784 -0.02690 -0.00241 0.00000 -0.01181 121 2PY -0.01584 0.06405 -0.00169 0.00000 -0.00688 122 2PZ 0.00000 0.00000 0.00000 0.20707 0.00000 123 3S -0.03382 -0.02870 0.00603 0.00000 0.00239 124 3PX 0.00052 -0.01361 -0.00443 0.00000 -0.00457 125 3PY 0.00683 0.02068 0.00309 0.00000 -0.00263 126 3PZ 0.00000 0.00000 0.00000 0.14897 0.00000 127 4XX 0.00249 0.00200 0.00341 0.00000 0.00112 128 4YY 0.00072 -0.00063 -0.00394 0.00000 -0.00101 129 4ZZ -0.00121 0.00180 -0.00055 0.00000 -0.00006 130 4XY -0.00567 0.00186 0.00138 0.00000 0.00048 131 4XZ 0.00000 0.00000 0.00000 0.00658 0.00000 132 4YZ 0.00000 0.00000 0.00000 -0.00553 0.00000 133 15 H 1S -0.00845 0.01606 -0.00627 0.00000 -0.00602 134 2S -0.00693 0.01229 -0.01929 0.00000 -0.00704 135 16 H 1S -0.02085 -0.00325 0.01553 0.00000 0.01048 136 2S -0.00951 0.00890 0.01797 0.00000 0.00941 111 112 113 114 115 111 4YY 0.00193 112 4ZZ -0.00003 0.00092 113 4XY 0.00036 -0.00007 0.00092 114 4XZ 0.00000 0.00000 0.00000 0.00081 115 4YZ 0.00000 0.00000 0.00000 -0.00024 0.00022 116 13 H 1S 0.01658 -0.00619 0.00627 0.00000 0.00000 117 2S 0.01574 -0.00207 0.00652 0.00000 0.00000 118 14 C 1S -0.00018 0.00206 0.00511 0.00000 0.00000 119 2S -0.00080 -0.00421 -0.00994 0.00000 0.00000 120 2PX 0.00416 -0.00487 -0.00802 0.00000 0.00000 121 2PY 0.01259 0.00385 0.00384 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.01181 0.00829 123 3S -0.00266 -0.00273 -0.01213 0.00000 0.00000 124 3PX 0.00119 -0.00134 -0.00380 0.00000 0.00000 125 3PY 0.00480 0.00077 0.00172 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00957 0.00608 127 4XX -0.00118 -0.00010 0.00003 0.00000 0.00000 128 4YY 0.00146 -0.00006 0.00009 0.00000 0.00000 129 4ZZ 0.00000 0.00029 0.00046 0.00000 0.00000 130 4XY -0.00018 0.00041 0.00019 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00025 132 4YZ 0.00000 0.00000 0.00000 0.00024 -0.00021 133 15 H 1S 0.00996 0.00022 -0.00187 0.00000 0.00000 134 2S 0.01083 0.00069 0.00082 0.00000 0.00000 135 16 H 1S -0.00715 0.00049 0.00016 0.00000 0.00000 136 2S -0.00743 0.00090 0.00200 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21865 117 2S 0.17563 0.16528 118 14 C 1S 0.01359 0.01862 2.05306 119 2S -0.03006 -0.03856 -0.06249 0.31848 120 2PX -0.01749 -0.04101 -0.00151 0.00025 0.41920 121 2PY 0.03745 0.08718 0.00155 -0.00199 -0.00559 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.05521 -0.06299 -0.16765 0.27535 0.03711 124 3PX -0.01287 -0.02113 0.00254 -0.00934 0.17065 125 3PY 0.01754 0.03435 -0.00613 0.01463 -0.00546 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.00712 -0.00807 -0.02047 0.00296 -0.01278 128 4YY 0.01050 0.01120 -0.02040 0.00258 0.00517 129 4ZZ 0.00068 0.00144 -0.01123 -0.01692 -0.00034 130 4XY -0.00258 0.00030 -0.00143 0.00239 -0.01644 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 15 H 1S 0.03207 0.05558 -0.05968 0.11557 0.03549 134 2S 0.05833 0.07676 -0.01109 0.03073 0.03302 135 16 H 1S -0.02648 -0.02505 -0.06049 0.11847 -0.24830 136 2S -0.03047 -0.02849 -0.01592 0.04086 -0.20488 121 122 123 124 125 121 2PY 0.41529 122 2PZ 0.00000 0.33233 123 3S -0.01007 0.00000 0.26915 124 3PX -0.01077 0.00000 0.01302 0.07279 125 3PY 0.14903 0.00000 0.00324 -0.00791 0.05656 126 3PZ 0.00000 0.24714 0.00000 0.00000 0.00000 127 4XX -0.01367 0.00000 0.00279 -0.00528 -0.00446 128 4YY 0.02041 0.00000 0.00265 0.00157 0.00752 129 4ZZ 0.00018 0.00000 -0.01357 0.00042 -0.00079 130 4XY 0.00752 0.00000 0.00118 -0.00666 0.00276 131 4XZ 0.00000 0.00938 0.00000 0.00000 0.00000 132 4YZ 0.00000 -0.00833 0.00000 0.00000 0.00000 133 15 H 1S 0.26176 0.00000 0.09920 0.00621 0.09901 134 2S 0.22346 0.00000 0.02282 0.00892 0.08099 135 16 H 1S -0.08766 0.00000 0.08480 -0.10314 -0.02342 136 2S -0.08457 0.00000 0.01847 -0.08363 -0.02592 126 127 128 129 130 126 3PZ 0.18557 127 4XX 0.00000 0.00149 128 4YY 0.00000 -0.00102 0.00177 129 4ZZ 0.00000 -0.00001 -0.00002 0.00101 130 4XY 0.00000 0.00034 0.00006 -0.00009 0.00087 131 4XZ 0.00673 0.00000 0.00000 0.00000 0.00000 132 4YZ -0.00608 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.00944 0.01589 -0.00590 0.00389 134 2S 0.00000 -0.01014 0.01406 -0.00168 0.00237 135 16 H 1S 0.00000 0.01305 -0.00722 -0.00584 0.00926 136 2S 0.00000 0.01134 -0.00813 -0.00199 0.00711 131 132 133 134 135 131 4XZ 0.00030 132 4YZ -0.00025 0.00022 133 15 H 1S 0.00000 0.00000 0.21523 134 2S 0.00000 0.00000 0.16199 0.13848 135 16 H 1S 0.00000 0.00000 -0.03708 -0.06181 0.21404 136 2S 0.00000 0.00000 -0.06177 -0.06739 0.15995 136 136 2S 0.13128 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05197 2 2S -0.01408 0.33605 3 2PX 0.00000 0.00000 0.41949 4 2PY 0.00000 0.00000 0.00000 0.43076 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33367 6 3S -0.03055 0.20757 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02353 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.01829 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11567 10 4XX -0.00136 -0.00212 0.00000 0.00000 0.00000 11 4YY -0.00131 -0.00270 0.00000 0.00000 0.00000 12 4ZZ -0.00090 -0.01100 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00050 -0.00113 -0.00155 0.00000 17 2S -0.00049 0.01037 0.01640 0.02389 0.00000 18 2PX -0.00111 0.01770 0.01007 0.03472 0.00000 19 2PY -0.00149 0.02270 0.03368 0.02420 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02003 21 3S 0.00011 0.00711 0.02538 0.02662 0.00000 22 3PX -0.00068 0.00748 -0.00065 0.02300 0.00000 23 3PY -0.00055 0.01090 0.01840 0.00066 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03200 25 4XX -0.00002 0.00014 -0.00093 0.00103 0.00000 26 4YY -0.00006 0.00082 0.00206 -0.00127 0.00000 27 4ZZ 0.00000 -0.00034 -0.00040 -0.00045 0.00000 28 4XY -0.00018 0.00210 0.00077 0.00180 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00090 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00027 -0.00006 0.00000 33 2PX 0.00000 -0.00032 -0.00078 -0.00018 0.00000 34 2PY 0.00000 -0.00002 -0.00004 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S -0.00002 -0.00037 -0.00514 0.00030 0.00000 37 3PX 0.00007 -0.00201 -0.00670 0.00043 0.00000 38 3PY -0.00005 0.00047 0.00096 0.00002 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 40 4XX 0.00000 0.00002 0.00008 0.00003 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 0.00002 0.00006 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 48 2PX 0.00000 -0.00002 -0.00009 -0.00001 0.00000 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S 0.00004 -0.00077 -0.00119 -0.00003 0.00000 52 3PX 0.00009 -0.00117 -0.00022 -0.00005 0.00000 53 3PY 0.00000 -0.00003 -0.00006 -0.00015 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00144 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00017 -0.00017 0.00000 63 2PX 0.00000 -0.00024 -0.00034 -0.00036 0.00000 64 2PY 0.00000 -0.00011 -0.00014 -0.00016 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00002 -0.00047 -0.00406 -0.00056 0.00000 67 3PX 0.00011 -0.00207 -0.00386 -0.00079 0.00000 68 3PY -0.00008 0.00029 -0.00003 -0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00085 70 4XX 0.00000 0.00000 0.00001 0.00001 0.00000 71 4YY 0.00000 0.00001 0.00001 0.00002 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00005 0.00008 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00049 -0.00032 -0.00233 0.00000 77 2S -0.00049 0.01028 0.00440 0.03525 0.00000 78 2PX -0.00034 0.00552 -0.00105 0.01600 0.00000 79 2PY -0.00226 0.03476 0.01483 0.07239 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01964 81 3S 0.00000 0.00900 0.00775 0.04392 0.00000 82 3PX -0.00025 0.00205 0.00748 0.01080 0.00000 83 3PY -0.00091 0.01654 0.00728 0.01629 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03048 85 4XX 0.00001 -0.00051 0.00000 -0.00108 0.00000 86 4YY -0.00019 0.00262 0.00173 0.00054 0.00000 87 4ZZ 0.00000 -0.00034 -0.00013 -0.00073 0.00000 88 4XY -0.00008 0.00095 0.00034 0.00199 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00027 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 91 7 H 1S 0.00000 -0.00019 -0.00006 -0.00070 0.00000 92 2S 0.00022 -0.00332 -0.00014 -0.01112 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00030 0.00016 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00015 0.00032 0.00000 99 11 H 1S 0.00000 -0.00018 0.00000 -0.00074 0.00000 100 2S 0.00022 -0.00337 -0.00030 -0.01037 0.00000 101 12 C 1S 0.00000 -0.00030 -0.00178 -0.00008 0.00000 102 2S -0.00031 0.00754 0.03084 0.00144 0.00000 103 2PX -0.00172 0.03084 0.08125 0.00420 0.00000 104 2PY -0.00010 0.00172 0.00576 -0.00045 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00701 106 3S -0.00017 0.00544 0.05054 0.00117 0.00000 107 3PX -0.00122 0.01449 0.02355 0.00547 0.00000 108 3PY -0.00012 0.00153 0.00453 0.00903 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.01047 110 4XX -0.00018 0.00299 0.00238 0.00068 0.00000 111 4YY 0.00000 -0.00042 -0.00108 0.00004 0.00000 112 4ZZ 0.00000 -0.00024 -0.00065 -0.00002 0.00000 113 4XY -0.00002 0.00029 0.00078 0.00095 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00153 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 116 13 H 1S 0.00000 -0.00019 -0.00046 -0.00026 0.00000 117 2S 0.00022 -0.00351 -0.00562 -0.00504 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00005 -0.00021 -0.00001 0.00000 120 2PX 0.00000 -0.00020 -0.00072 -0.00002 0.00000 121 2PY 0.00000 -0.00001 -0.00007 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 123 3S 0.00003 -0.00085 -0.00346 -0.00090 0.00000 124 3PX 0.00011 -0.00213 -0.00492 -0.00066 0.00000 125 3PY 0.00000 -0.00007 -0.00068 0.00042 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00114 127 4XX 0.00000 0.00002 0.00013 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 -0.00001 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 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 134 2S 0.00001 -0.00030 -0.00091 0.00011 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00009 0.00037 0.00000 0.00000 6 7 8 9 10 6 3S 0.24801 7 3PX 0.00000 0.02663 8 3PY 0.00000 0.00000 0.02284 9 3PZ 0.00000 0.00000 0.00000 0.12494 10 4XX -0.00023 0.00000 0.00000 0.00000 0.00137 11 4YY -0.00319 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00650 0.00000 0.00000 0.00000 0.00006 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 0.00044 -0.00009 -0.00015 0.00000 -0.00002 17 2S 0.00602 0.00882 0.00332 0.00000 0.00020 18 2PX 0.00792 0.00107 0.00121 0.00000 -0.00103 19 2PY 0.02177 0.00609 0.00017 0.00000 0.00110 20 2PZ 0.00000 0.00000 0.00000 0.02782 0.00000 21 3S -0.00750 0.00229 -0.00678 0.00000 -0.00018 22 3PX -0.00137 0.00108 0.00191 0.00000 -0.00055 23 3PY 0.00909 0.00064 0.00105 0.00000 0.00005 24 3PZ 0.00000 0.00000 0.00000 0.04794 0.00000 25 4XX 0.00067 0.00002 0.00030 0.00000 0.00005 26 4YY -0.00005 -0.00041 -0.00038 0.00000 -0.00025 27 4ZZ -0.00040 -0.00034 -0.00006 0.00000 0.00000 28 4XY 0.00094 -0.00001 0.00003 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00059 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00064 0.00000 31 3 C 1S -0.00004 -0.00020 0.00001 0.00000 0.00000 32 2S -0.00037 0.00136 -0.00038 0.00000 0.00003 33 2PX -0.00180 0.00450 0.00000 0.00000 0.00017 34 2PY -0.00130 -0.00086 0.00071 0.00000 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00076 0.00000 36 3S 0.00147 0.00233 0.00060 0.00000 0.00030 37 3PX -0.00415 0.00430 0.00179 0.00000 0.00065 38 3PY -0.00068 -0.00076 0.00141 0.00000 -0.00008 39 3PZ 0.00000 0.00000 0.00000 -0.00403 0.00000 40 4XX 0.00021 0.00032 0.00008 0.00000 0.00000 41 4YY -0.00007 -0.00019 0.00002 0.00000 0.00000 42 4ZZ 0.00001 -0.00006 0.00000 0.00000 0.00000 43 4XY 0.00012 0.00005 -0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 46 4 C 1S 0.00005 0.00011 0.00000 0.00000 0.00000 47 2S -0.00089 -0.00136 -0.00003 0.00000 0.00000 48 2PX -0.00179 -0.00027 -0.00020 0.00000 0.00000 49 2PY -0.00008 -0.00008 -0.00069 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00128 0.00000 51 3S -0.00565 -0.00395 -0.00001 0.00000 -0.00001 52 3PX -0.00491 0.00073 -0.00013 0.00000 0.00006 53 3PY -0.00027 0.00005 -0.00171 0.00000 -0.00001 54 3PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 55 4XX 0.00002 0.00021 -0.00001 0.00000 0.00000 56 4YY 0.00002 -0.00005 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00003 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 -0.00022 -0.00003 0.00000 0.00000 62 2S -0.00059 0.00204 -0.00033 0.00000 0.00002 63 2PX -0.00112 0.00388 0.00281 0.00000 0.00006 64 2PY -0.00266 0.00143 -0.00224 0.00000 0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00060 0.00000 66 3S 0.00046 0.00260 -0.00048 0.00000 0.00017 67 3PX -0.00371 0.00222 0.00369 0.00000 0.00036 68 3PY -0.00229 0.00094 -0.00093 0.00000 -0.00001 69 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 70 4XX -0.00002 0.00013 -0.00004 0.00000 0.00000 71 4YY 0.00008 -0.00023 0.00015 0.00000 0.00000 72 4ZZ 0.00001 -0.00006 -0.00002 0.00000 0.00000 73 4XY 0.00019 0.00008 0.00012 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 6 C 1S 0.00021 0.00010 -0.00025 0.00000 0.00001 77 2S 0.00786 0.00300 0.00940 0.00000 -0.00049 78 2PX 0.00255 0.00988 -0.00097 0.00000 0.00000 79 2PY 0.02858 0.00115 0.00184 0.00000 -0.00097 80 2PZ 0.00000 0.00000 0.00000 0.02809 0.00000 81 3S -0.00203 0.00202 0.00043 0.00000 -0.00201 82 3PX -0.00046 0.00774 -0.00036 0.00000 -0.00028 83 3PY 0.00939 0.00027 -0.00005 0.00000 -0.00142 84 3PZ 0.00000 0.00000 0.00000 0.04676 0.00000 85 4XX -0.00099 0.00004 -0.00037 0.00000 0.00002 86 4YY 0.00227 -0.00034 -0.00001 0.00000 -0.00011 87 4ZZ -0.00053 -0.00011 -0.00027 0.00000 0.00001 88 4XY 0.00052 0.00000 0.00009 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00102 0.00000 91 7 H 1S -0.00416 -0.00064 -0.00181 0.00000 -0.00001 92 2S -0.01507 -0.00180 -0.00709 0.00000 -0.00047 93 8 H 1S 0.00010 -0.00001 0.00014 0.00000 0.00000 94 2S 0.00123 -0.00002 0.00133 0.00000 -0.00002 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00024 0.00040 0.00001 0.00000 0.00001 97 10 H 1S 0.00010 -0.00008 0.00021 0.00000 0.00000 98 2S 0.00123 -0.00076 0.00194 0.00000 -0.00001 99 11 H 1S -0.00332 0.00028 -0.00145 0.00000 -0.00001 100 2S -0.01318 0.00054 -0.00629 0.00000 -0.00018 101 12 C 1S 0.00021 -0.00156 0.00013 0.00000 -0.00018 102 2S 0.00468 0.01883 -0.00200 0.00000 0.00307 103 2PX 0.03019 -0.00036 0.00235 0.00000 0.00158 104 2PY 0.00366 0.00379 0.00569 0.00000 0.00055 105 2PZ 0.00000 0.00000 0.00000 0.00792 0.00000 106 3S -0.00130 0.00417 -0.00062 0.00000 0.00438 107 3PX 0.01127 -0.00060 0.00075 0.00000 0.00148 108 3PY 0.00384 0.00105 0.00059 0.00000 0.00011 109 3PZ 0.00000 0.00000 0.00000 0.01101 0.00000 110 4XX 0.00395 0.00074 0.00014 0.00000 0.00002 111 4YY -0.00220 -0.00107 0.00001 0.00000 -0.00003 112 4ZZ -0.00032 -0.00069 0.00005 0.00000 -0.00005 113 4XY 0.00011 -0.00001 -0.00005 0.00000 -0.00002 114 4XZ 0.00000 0.00000 0.00000 0.00115 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 116 13 H 1S -0.00472 -0.00230 0.00076 0.00000 0.00000 117 2S -0.01709 -0.00727 0.00226 0.00000 -0.00036 118 14 C 1S 0.00004 -0.00018 0.00001 0.00000 0.00000 119 2S -0.00074 0.00264 -0.00007 0.00000 0.00001 120 2PX -0.00385 0.00135 0.00164 0.00000 0.00008 121 2PY 0.00056 0.00181 -0.00053 0.00000 0.00001 122 2PZ 0.00000 0.00000 0.00000 -0.00089 0.00000 123 3S -0.00303 0.00484 0.00015 0.00000 0.00010 124 3PX -0.00853 0.00222 0.00218 0.00000 0.00023 125 3PY 0.00085 0.00194 -0.00111 0.00000 0.00001 126 3PZ 0.00000 0.00000 0.00000 -0.00541 0.00000 127 4XX 0.00048 0.00044 -0.00002 0.00000 0.00000 128 4YY -0.00022 -0.00027 -0.00001 0.00000 0.00000 129 4ZZ 0.00003 -0.00010 0.00000 0.00000 0.00000 130 4XY -0.00003 0.00004 -0.00005 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00071 -0.00097 -0.00038 0.00000 0.00000 134 2S -0.00496 -0.00449 -0.00139 0.00000 -0.00005 135 16 H 1S 0.00010 0.00012 -0.00001 0.00000 0.00000 136 2S 0.00157 0.00103 -0.00007 0.00000 -0.00001 11 12 13 14 15 11 4YY 0.00118 12 4ZZ 0.00009 0.00085 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 16 2 C 1S -0.00006 0.00000 -0.00019 0.00000 0.00000 17 2S 0.00073 -0.00033 0.00222 0.00000 0.00000 18 2PX 0.00166 -0.00029 0.00072 0.00000 0.00000 19 2PY -0.00128 -0.00047 0.00162 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00092 0.00120 21 3S 0.00150 -0.00058 0.00123 0.00000 0.00000 22 3PX 0.00053 -0.00018 -0.00005 0.00000 0.00000 23 3PY -0.00038 -0.00037 0.00004 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00065 0.00086 25 4XX -0.00017 0.00000 -0.00001 0.00000 0.00000 26 4YY 0.00011 -0.00001 -0.00004 0.00000 0.00000 27 4ZZ -0.00002 0.00002 -0.00004 0.00000 0.00000 28 4XY -0.00008 -0.00004 0.00005 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 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 0.00000 0.00000 0.00000 33 2PX -0.00002 0.00000 0.00003 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 36 3S -0.00016 0.00001 0.00000 0.00000 0.00000 37 3PX -0.00024 0.00002 -0.00001 0.00000 0.00000 38 3PY 0.00001 -0.00001 -0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00010 0.00009 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00002 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00002 -0.00001 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00002 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00010 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S -0.00013 0.00001 0.00016 0.00000 0.00000 67 3PX -0.00016 0.00002 0.00016 0.00000 0.00000 68 3PY 0.00002 -0.00001 0.00004 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00002 0.00020 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 -0.00019 0.00000 -0.00008 0.00000 0.00000 77 2S 0.00255 -0.00033 0.00100 0.00000 0.00000 78 2PX 0.00131 -0.00008 0.00037 0.00000 0.00000 79 2PY 0.00002 -0.00068 0.00192 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00030 0.00171 81 3S 0.00371 -0.00059 0.00045 0.00000 0.00000 82 3PX 0.00047 -0.00004 -0.00005 0.00000 0.00000 83 3PY 0.00047 -0.00048 0.00014 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00019 0.00121 85 4XX -0.00005 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00010 -0.00005 -0.00013 0.00000 0.00000 87 4ZZ -0.00005 0.00002 -0.00002 0.00000 0.00000 88 4XY -0.00013 -0.00002 -0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00002 91 7 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 92 2S 0.00100 0.00008 -0.00009 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00010 0.00000 0.00001 0.00000 0.00000 100 2S 0.00054 0.00008 0.00007 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S -0.00043 -0.00024 0.00033 0.00000 0.00000 103 2PX -0.00105 -0.00054 0.00067 0.00000 0.00000 104 2PY 0.00004 -0.00003 0.00093 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00148 0.00005 106 3S -0.00190 -0.00047 0.00030 0.00000 0.00000 107 3PX -0.00149 -0.00048 0.00005 0.00000 0.00000 108 3PY -0.00011 -0.00003 0.00009 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00117 0.00005 110 4XX -0.00005 -0.00005 -0.00005 0.00000 0.00000 111 4YY 0.00002 0.00000 -0.00001 0.00000 0.00000 112 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 113 4XY 0.00000 -0.00001 -0.00012 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00014 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 116 13 H 1S 0.00002 0.00000 0.00009 0.00000 0.00000 117 2S 0.00047 0.00008 0.00035 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00001 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 123 3S 0.00000 0.00001 0.00008 0.00000 0.00000 124 3PX 0.00003 0.00002 0.00011 0.00000 0.00000 125 3PY 0.00001 0.00000 -0.00005 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00032 -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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00004 0.00001 -0.00003 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05301 17 2S -0.01391 0.32903 18 2PX 0.00000 0.00000 0.42582 19 2PY 0.00000 0.00000 0.00000 0.41877 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33147 21 3S -0.03285 0.22298 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08114 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07993 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13211 25 4XX -0.00136 -0.00185 0.00000 0.00000 0.00000 26 4YY -0.00159 0.00128 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01141 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 -0.00054 -0.00273 -0.00009 0.00000 32 2S -0.00054 0.01107 0.04079 0.00118 0.00000 33 2PX -0.00272 0.04167 0.09398 0.00378 0.00000 34 2PY -0.00007 0.00135 0.00406 0.00063 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02162 36 3S 0.00038 0.00730 0.03530 0.00184 0.00000 37 3PX -0.00114 0.02030 0.01655 0.00048 0.00000 38 3PY -0.00015 0.00050 0.00179 0.00376 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03170 40 4XX -0.00025 0.00338 0.00205 0.00049 0.00000 41 4YY 0.00001 -0.00061 -0.00154 0.00005 0.00000 42 4ZZ 0.00000 -0.00034 -0.00080 -0.00003 0.00000 43 4XY -0.00002 0.00024 0.00045 0.00163 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00197 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00026 -0.00012 0.00000 48 2PX 0.00000 -0.00019 -0.00037 -0.00013 0.00000 49 2PY 0.00000 -0.00019 -0.00037 -0.00017 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S -0.00005 -0.00031 -0.00119 -0.00235 0.00000 52 3PX -0.00012 0.00042 0.00092 0.00007 0.00000 53 3PY 0.00007 -0.00159 -0.00317 -0.00151 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00102 55 4XX 0.00000 0.00002 0.00007 0.00002 0.00000 56 4YY 0.00000 -0.00001 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00010 0.00003 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 0.00001 -0.00003 0.00000 64 2PY 0.00000 -0.00003 -0.00003 -0.00007 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 3S 0.00006 -0.00095 -0.00014 -0.00174 0.00000 67 3PX 0.00001 -0.00018 -0.00007 -0.00061 0.00000 68 3PY 0.00010 -0.00113 -0.00065 -0.00043 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 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 -0.00002 -0.00035 0.00000 78 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 79 2PY 0.00000 -0.00039 -0.00008 -0.00094 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00001 -0.00134 -0.00020 -0.00502 0.00000 82 3PX -0.00005 0.00050 -0.00102 0.00170 0.00000 83 3PY 0.00007 -0.00285 -0.00022 -0.00577 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00003 0.00002 0.00017 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 -0.00001 0.00003 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 -0.00199 0.03131 0.01165 0.08764 0.00000 92 2S -0.00121 0.01160 0.00768 0.05607 0.00000 93 8 H 1S 0.00000 -0.00020 -0.00068 -0.00005 0.00000 94 2S 0.00023 -0.00329 -0.00906 -0.00087 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00014 0.00043 0.00008 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00014 0.00011 0.00046 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00007 -0.00024 -0.00001 0.00000 103 2PX 0.00000 -0.00022 -0.00077 -0.00015 0.00000 104 2PY 0.00000 -0.00003 -0.00008 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 106 3S 0.00010 -0.00165 -0.00770 -0.00042 0.00000 107 3PX 0.00002 0.00015 -0.00086 -0.00084 0.00000 108 3PY -0.00001 0.00005 0.00252 -0.00049 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 110 4XX 0.00000 0.00002 0.00007 0.00002 0.00000 111 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00005 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 -0.00001 -0.00005 0.00000 0.00000 117 2S 0.00002 -0.00052 -0.00152 0.00016 0.00000 118 14 C 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 0.00004 0.00018 0.00003 0.00000 124 3PX 0.00000 0.00005 0.00025 0.00005 0.00000 125 3PY 0.00000 0.00003 0.00012 0.00001 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.30799 22 3PX 0.00000 0.06276 23 3PY 0.00000 0.00000 0.06241 24 3PZ 0.00000 0.00000 0.00000 0.16402 25 4XX -0.00309 0.00000 0.00000 0.00000 0.00105 26 4YY 0.00332 0.00000 0.00000 0.00000 -0.00025 27 4ZZ -0.00770 0.00000 0.00000 0.00000 0.00009 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 0.00071 -0.00145 0.00010 0.00000 -0.00025 32 2S 0.00442 0.01970 0.00054 0.00000 0.00332 33 2PX 0.02291 0.01650 -0.00155 0.00000 0.00131 34 2PY -0.00129 0.00273 0.00831 0.00000 0.00033 35 2PZ 0.00000 0.00000 0.00000 0.03195 0.00000 36 3S -0.02289 0.01299 0.00017 0.00000 0.00392 37 3PX 0.00062 0.00170 -0.00182 0.00000 0.00067 38 3PY -0.00137 0.00135 0.00854 0.00000 0.00018 39 3PZ 0.00000 0.00000 0.00000 0.05077 0.00000 40 4XX 0.00302 0.00090 -0.00001 0.00000 0.00002 41 4YY -0.00146 -0.00169 -0.00002 0.00000 -0.00002 42 4ZZ -0.00039 -0.00060 -0.00002 0.00000 -0.00006 43 4XY 0.00015 0.00003 0.00054 0.00000 -0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00138 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 46 4 C 1S -0.00005 0.00008 -0.00012 0.00000 0.00000 47 2S -0.00035 -0.00211 0.00055 0.00000 0.00000 48 2PX -0.00343 -0.00345 0.00042 0.00000 0.00001 49 2PY 0.00093 -0.00240 0.00124 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 51 3S 0.00242 -0.00343 -0.00156 0.00000 -0.00005 52 3PX -0.00199 -0.00099 0.00048 0.00000 0.00007 53 3PY 0.00035 -0.00387 0.00002 0.00000 -0.00006 54 3PZ 0.00000 0.00000 0.00000 -0.00566 0.00000 55 4XX 0.00016 0.00040 -0.00015 0.00000 0.00000 56 4YY -0.00008 -0.00016 0.00008 0.00000 0.00000 57 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00018 0.00016 0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 61 5 C 1S 0.00005 0.00002 0.00011 0.00000 0.00000 62 2S -0.00091 -0.00034 -0.00151 0.00000 0.00000 63 2PX 0.00001 -0.00001 -0.00052 0.00000 0.00000 64 2PY -0.00205 -0.00043 -0.00155 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00162 0.00000 66 3S -0.00715 -0.00111 -0.00685 0.00000 0.00003 67 3PX -0.00057 -0.00013 -0.00139 0.00000 0.00002 68 3PY -0.00510 -0.00091 -0.00076 0.00000 -0.00002 69 3PZ 0.00000 0.00000 0.00000 -0.00813 0.00000 70 4XX 0.00002 0.00002 -0.00004 0.00000 0.00000 71 4YY 0.00002 -0.00003 0.00016 0.00000 0.00000 72 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 73 4XY -0.00001 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 0.00005 -0.00004 0.00000 0.00000 77 2S -0.00111 -0.00062 -0.00132 0.00000 0.00000 78 2PX -0.00023 -0.00030 -0.00068 0.00000 0.00000 79 2PY -0.00540 -0.00215 -0.00209 0.00000 -0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00070 0.00000 81 3S -0.00453 -0.00189 -0.00612 0.00000 -0.00018 82 3PX 0.00167 -0.00182 0.00162 0.00000 0.00000 83 3PY -0.01111 -0.00236 -0.00364 0.00000 -0.00036 84 3PZ 0.00000 0.00000 0.00000 -0.00339 0.00000 85 4XX -0.00012 0.00001 -0.00027 0.00000 0.00000 86 4YY 0.00041 0.00002 0.00077 0.00000 0.00000 87 4ZZ 0.00002 0.00002 -0.00001 0.00000 0.00000 88 4XY 0.00007 -0.00011 0.00010 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 91 7 H 1S 0.03966 0.00514 0.03835 0.00000 -0.00116 92 2S 0.02325 0.00374 0.03239 0.00000 -0.00263 93 8 H 1S -0.00350 -0.00180 -0.00009 0.00000 0.00006 94 2S -0.01076 -0.00870 -0.00090 0.00000 0.00019 95 9 H 1S 0.00010 0.00026 -0.00003 0.00000 0.00000 96 2S 0.00122 0.00277 -0.00025 0.00000 0.00000 97 10 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 98 2S 0.00026 0.00008 0.00049 0.00000 0.00000 99 11 H 1S 0.00012 0.00008 0.00020 0.00000 0.00000 100 2S 0.00197 0.00093 0.00269 0.00000 0.00000 101 12 C 1S 0.00003 0.00008 -0.00003 0.00000 0.00000 102 2S -0.00054 -0.00083 0.00041 0.00000 0.00003 103 2PX -0.00796 0.00197 -0.00349 0.00000 0.00014 104 2PY -0.00137 0.00078 0.00005 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00056 0.00000 106 3S -0.01223 -0.00698 -0.00220 0.00000 0.00054 107 3PX -0.00832 0.00653 -0.00392 0.00000 0.00061 108 3PY 0.00133 0.00395 -0.00216 0.00000 -0.00005 109 3PZ 0.00000 0.00000 0.00000 -0.00202 0.00000 110 4XX 0.00005 0.00033 -0.00003 0.00000 0.00000 111 4YY -0.00007 -0.00008 0.00002 0.00000 0.00000 112 4ZZ 0.00002 0.00001 -0.00001 0.00000 0.00000 113 4XY 0.00017 0.00011 -0.00004 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 116 13 H 1S -0.00092 -0.00007 -0.00007 0.00000 0.00000 117 2S -0.00537 -0.00228 0.00014 0.00000 -0.00010 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00006 -0.00004 0.00005 0.00000 0.00000 120 2PX 0.00021 -0.00002 0.00017 0.00000 0.00000 121 2PY 0.00007 -0.00005 0.00003 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 123 3S 0.00120 0.00081 0.00055 0.00000 -0.00001 124 3PX 0.00194 0.00063 0.00103 0.00000 -0.00001 125 3PY 0.00068 0.00027 0.00010 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 127 4XX 0.00000 0.00000 -0.00001 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00010 0.00010 0.00001 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00007 -0.00003 -0.00004 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00002 0.00092 28 4XY 0.00000 0.00000 0.00138 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 31 3 C 1S 0.00001 0.00000 -0.00002 0.00000 0.00000 32 2S -0.00059 -0.00034 0.00025 0.00000 0.00000 33 2PX -0.00144 -0.00074 0.00070 0.00000 0.00000 34 2PY 0.00005 0.00000 0.00161 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00196 0.00005 36 3S -0.00222 -0.00048 0.00004 0.00000 0.00000 37 3PX -0.00174 -0.00051 0.00005 0.00000 0.00000 38 3PY -0.00008 0.00000 0.00037 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00134 0.00002 40 4XX -0.00005 -0.00006 -0.00004 0.00000 0.00000 41 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 43 4XY -0.00001 -0.00001 -0.00026 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00002 45 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00003 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00006 0.00000 0.00000 49 2PY 0.00002 0.00000 0.00009 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 51 3S 0.00012 0.00000 0.00020 0.00000 0.00000 52 3PX -0.00003 -0.00003 0.00010 0.00000 0.00000 53 3PY 0.00023 0.00000 0.00013 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00024 -0.00004 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 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00002 0.00000 0.00000 0.00000 67 3PX -0.00005 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00007 0.00002 -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 0.00004 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00024 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 81 3S 0.00051 0.00002 -0.00001 0.00000 0.00000 82 3PX -0.00004 -0.00001 -0.00009 0.00000 0.00000 83 3PY 0.00100 0.00002 -0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00005 0.00015 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 0.00562 -0.00071 0.00194 0.00000 0.00000 92 2S 0.00556 -0.00074 0.00043 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 94 2S -0.00002 0.00008 0.00026 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00001 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX -0.00002 0.00000 0.00002 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 106 3S -0.00027 0.00004 -0.00003 0.00000 0.00000 107 3PX -0.00031 -0.00001 -0.00001 0.00000 0.00000 108 3PY 0.00001 -0.00001 -0.00002 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00006 0.00001 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00006 0.00000 0.00002 0.00000 0.00000 118 14 C 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05272 32 2S -0.01386 0.32911 33 2PX 0.00000 0.00000 0.42198 34 2PY 0.00000 0.00000 0.00000 0.42301 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32925 36 3S -0.03138 0.21173 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07585 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06827 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12641 40 4XX -0.00144 -0.00085 0.00000 0.00000 0.00000 41 4YY -0.00150 0.00006 0.00000 0.00000 0.00000 42 4ZZ -0.00089 -0.01142 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 -0.00053 -0.00033 -0.00246 0.00000 47 2S -0.00053 0.01080 0.00537 0.03691 0.00000 48 2PX -0.00034 0.00477 -0.00123 0.01424 0.00000 49 2PY -0.00245 0.03766 0.01520 0.07388 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02148 51 3S 0.00031 0.00750 0.00188 0.03119 0.00000 52 3PX 0.00000 0.00313 0.00321 0.00239 0.00000 53 3PY -0.00119 0.01657 0.00750 0.01167 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03189 55 4XX 0.00001 -0.00055 0.00002 -0.00104 0.00000 56 4YY -0.00020 0.00267 0.00138 0.00015 0.00000 57 4ZZ 0.00000 -0.00034 -0.00006 -0.00072 0.00000 58 4XY -0.00008 0.00095 0.00045 0.00200 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00023 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00179 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00010 0.00000 -0.00039 0.00000 63 2PX 0.00000 -0.00002 0.00001 -0.00007 0.00000 64 2PY 0.00000 -0.00037 0.00001 -0.00098 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00005 -0.00031 -0.00043 -0.00246 0.00000 67 3PX 0.00004 -0.00051 0.00058 -0.00140 0.00000 68 3PY -0.00005 -0.00107 -0.00069 -0.00050 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00095 70 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 71 4YY 0.00000 0.00004 -0.00001 0.00024 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 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 78 2PX 0.00000 -0.00001 0.00001 -0.00006 0.00000 79 2PY 0.00000 -0.00002 -0.00006 -0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00005 -0.00085 -0.00031 -0.00164 0.00000 82 3PX 0.00007 -0.00091 -0.00025 -0.00086 0.00000 83 3PY 0.00006 -0.00079 -0.00061 -0.00051 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00160 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 -0.00020 -0.00050 -0.00025 0.00000 92 2S 0.00023 -0.00320 -0.00709 -0.00388 0.00000 93 8 H 1S -0.00201 0.03164 0.04023 0.05936 0.00000 94 2S -0.00134 0.01315 0.02527 0.03853 0.00000 95 9 H 1S 0.00000 -0.00019 -0.00038 -0.00035 0.00000 96 2S 0.00022 -0.00308 -0.00571 -0.00479 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00015 0.00000 0.00053 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00005 0.00021 0.00000 0.00000 107 3PX 0.00000 0.00005 0.00013 0.00002 0.00000 108 3PY 0.00000 -0.00001 -0.00005 -0.00001 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00001 0.00000 0.00000 118 14 C 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.24642 37 3PX 0.00000 0.05218 38 3PY 0.00000 0.00000 0.03781 39 3PZ 0.00000 0.00000 0.00000 0.15090 40 4XX -0.00048 0.00000 0.00000 0.00000 0.00104 41 4YY 0.00059 0.00000 0.00000 0.00000 -0.00018 42 4ZZ -0.00729 0.00000 0.00000 0.00000 0.00005 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 0.00029 -0.00030 -0.00102 0.00000 0.00001 47 2S 0.00831 0.00156 0.01898 0.00000 -0.00056 48 2PX 0.00687 0.00251 0.00421 0.00000 0.00002 49 2PY 0.02556 0.00841 0.00902 0.00000 -0.00128 50 2PZ 0.00000 0.00000 0.00000 0.03211 0.00000 51 3S -0.00518 -0.00074 0.01707 0.00000 -0.00100 52 3PX 0.00455 0.00465 0.00103 0.00000 -0.00020 53 3PY 0.00916 0.00515 0.00031 0.00000 -0.00121 54 3PZ 0.00000 0.00000 0.00000 0.05187 0.00000 55 4XX -0.00175 -0.00033 -0.00094 0.00000 0.00003 56 4YY 0.00316 0.00065 0.00005 0.00000 -0.00007 57 4ZZ -0.00053 -0.00002 -0.00056 0.00000 0.00001 58 4XY 0.00027 0.00007 0.00011 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00123 0.00000 61 5 C 1S -0.00005 -0.00004 0.00002 0.00000 0.00000 62 2S -0.00030 0.00040 -0.00192 0.00000 0.00000 63 2PX 0.00025 -0.00009 0.00059 0.00000 0.00000 64 2PY -0.00317 0.00131 -0.00376 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 66 3S 0.00336 0.00032 -0.00404 0.00000 -0.00012 67 3PX -0.00050 0.00101 -0.00032 0.00000 0.00000 68 3PY -0.00363 0.00032 -0.00177 0.00000 -0.00017 69 3PZ 0.00000 0.00000 0.00000 -0.00439 0.00000 70 4XX -0.00016 0.00001 -0.00024 0.00000 0.00000 71 4YY 0.00042 -0.00008 0.00081 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 73 4XY 0.00000 -0.00006 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 76 6 C 1S 0.00006 0.00005 0.00006 0.00000 0.00000 77 2S -0.00094 -0.00060 -0.00074 0.00000 0.00000 78 2PX -0.00060 0.00041 -0.00127 0.00000 0.00000 79 2PY -0.00106 -0.00113 0.00043 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 81 3S -0.00603 -0.00150 -0.00373 0.00000 0.00002 82 3PX -0.00359 -0.00041 -0.00139 0.00000 0.00008 83 3PY -0.00330 -0.00117 0.00036 0.00000 -0.00007 84 3PZ 0.00000 0.00000 0.00000 -0.00815 0.00000 85 4XX 0.00003 0.00009 -0.00007 0.00000 0.00000 86 4YY 0.00000 -0.00012 0.00009 0.00000 0.00000 87 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 88 4XY -0.00002 0.00002 -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 -0.00387 -0.00211 -0.00026 0.00000 -0.00001 92 2S -0.01379 -0.00926 -0.00300 0.00000 -0.00045 93 8 H 1S 0.03797 0.01838 0.02646 0.00000 0.00006 94 2S 0.02120 0.01611 0.02454 0.00000 0.00012 95 9 H 1S -0.00383 -0.00068 -0.00165 0.00000 0.00005 96 2S -0.01258 -0.00462 -0.00591 0.00000 0.00071 97 10 H 1S 0.00009 0.00000 0.00021 0.00000 0.00000 98 2S 0.00114 -0.00003 0.00249 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 100 2S 0.00012 0.00000 0.00010 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00005 -0.00001 0.00000 0.00000 103 2PX 0.00020 0.00046 -0.00001 0.00000 0.00000 104 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 3S 0.00077 0.00199 -0.00009 0.00000 0.00000 107 3PX 0.00122 0.00202 0.00000 0.00000 -0.00001 108 3PY -0.00003 -0.00017 -0.00004 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00010 0.00023 0.00000 0.00000 0.00000 118 14 C 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 -0.00003 -0.00007 0.00000 0.00000 0.00000 124 3PX -0.00006 -0.00014 0.00000 0.00000 0.00000 125 3PY -0.00001 -0.00003 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00001 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00117 42 4ZZ 0.00002 0.00092 43 4XY 0.00000 0.00000 0.00170 44 4XZ 0.00000 0.00000 0.00000 0.00052 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 46 4 C 1S -0.00020 0.00000 -0.00009 0.00000 0.00000 47 2S 0.00271 -0.00034 0.00092 0.00000 0.00000 48 2PX 0.00170 -0.00013 0.00046 0.00000 0.00000 49 2PY 0.00034 -0.00064 0.00165 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00026 0.00177 51 3S 0.00224 -0.00053 0.00049 0.00000 0.00000 52 3PX 0.00023 -0.00012 0.00026 0.00000 0.00000 53 3PY 0.00038 -0.00041 0.00012 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00021 0.00118 55 4XX -0.00011 0.00001 -0.00001 0.00000 0.00000 56 4YY 0.00011 -0.00005 -0.00014 0.00000 0.00000 57 4ZZ -0.00004 0.00002 -0.00002 0.00000 0.00000 58 4XY -0.00013 -0.00002 -0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 60 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00002 0.00000 -0.00001 0.00000 0.00000 64 2PY 0.00018 0.00000 0.00003 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S 0.00034 0.00000 0.00004 0.00000 0.00000 67 3PX 0.00007 0.00001 -0.00010 0.00000 0.00000 68 3PY 0.00059 -0.00002 0.00005 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00023 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00001 -0.00001 0.00000 0.00000 82 3PX -0.00008 0.00002 0.00004 0.00000 0.00000 83 3PY 0.00010 0.00000 0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 0.00000 0.00010 0.00000 0.00000 92 2S 0.00046 0.00008 0.00038 0.00000 0.00000 93 8 H 1S 0.00180 -0.00072 0.00447 0.00000 0.00000 94 2S 0.00212 -0.00078 0.00097 0.00000 0.00000 95 9 H 1S -0.00003 0.00000 0.00008 0.00000 0.00000 96 2S -0.00060 0.00008 0.00027 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05263 47 2S -0.01390 0.32981 48 2PX 0.00000 0.00000 0.42265 49 2PY 0.00000 0.00000 0.00000 0.42127 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33019 51 3S -0.03096 0.20894 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.06880 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07647 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12792 55 4XX -0.00163 0.00208 0.00000 0.00000 0.00000 56 4YY -0.00130 -0.00294 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01135 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 -0.00115 -0.00159 0.00000 62 2S -0.00052 0.01062 0.01699 0.02493 0.00000 63 2PX -0.00113 0.01777 0.00901 0.03426 0.00000 64 2PY -0.00161 0.02403 0.03287 0.02548 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02065 66 3S 0.00027 0.00843 0.01828 0.01436 0.00000 67 3PX -0.00073 0.00691 -0.00123 0.01564 0.00000 68 3PY -0.00059 0.01361 0.00953 0.00044 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03056 70 4XX -0.00002 0.00010 -0.00100 0.00067 0.00000 71 4YY -0.00006 0.00084 0.00219 -0.00130 0.00000 72 4ZZ 0.00000 -0.00034 -0.00037 -0.00040 0.00000 73 4XY -0.00019 0.00213 0.00064 0.00170 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00087 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00114 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00031 -0.00007 0.00000 78 2PX 0.00000 -0.00035 -0.00080 -0.00018 0.00000 79 2PY 0.00000 -0.00002 -0.00003 -0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S -0.00004 -0.00046 -0.00354 0.00107 0.00000 82 3PX 0.00004 -0.00214 -0.00582 0.00005 0.00000 83 3PY -0.00007 0.00051 0.00182 -0.00037 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00107 85 4XX 0.00000 0.00002 0.00010 0.00004 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 0.00006 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00014 0.00015 0.00036 0.00000 93 8 H 1S 0.00000 -0.00019 -0.00001 -0.00073 0.00000 94 2S 0.00022 -0.00304 -0.00017 -0.01071 0.00000 95 9 H 1S -0.00202 0.03166 0.09653 0.00300 0.00000 96 2S -0.00131 0.01260 0.06215 0.00193 0.00000 97 10 H 1S 0.00000 -0.00019 -0.00005 -0.00069 0.00000 98 2S 0.00022 -0.00302 -0.00050 -0.01031 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00014 0.00033 0.00019 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00002 0.00001 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.22529 52 3PX 0.00000 0.03940 53 3PY 0.00000 0.00000 0.04929 54 3PZ 0.00000 0.00000 0.00000 0.15460 55 4XX 0.00326 0.00000 0.00000 0.00000 0.00182 56 4YY -0.00308 0.00000 0.00000 0.00000 -0.00031 57 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 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 0.00032 -0.00029 -0.00090 0.00000 -0.00001 62 2S 0.00728 0.00932 0.01022 0.00000 0.00013 63 2PX 0.01059 -0.00090 0.01636 0.00000 -0.00095 64 2PY 0.02252 0.00865 0.00082 0.00000 0.00117 65 2PZ 0.00000 0.00000 0.00000 0.03059 0.00000 66 3S -0.00457 0.01061 0.00316 0.00000 -0.00066 67 3PX 0.00239 -0.00053 0.00962 0.00000 -0.00063 68 3PY 0.01415 0.00358 -0.00102 0.00000 0.00024 69 3PZ 0.00000 0.00000 0.00000 0.04881 0.00000 70 4XX 0.00064 -0.00063 0.00017 0.00000 0.00007 71 4YY 0.00021 0.00050 -0.00048 0.00000 -0.00030 72 4ZZ -0.00052 -0.00031 -0.00023 0.00000 0.00000 73 4XY 0.00091 -0.00002 0.00005 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00065 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00074 0.00000 76 6 C 1S -0.00005 -0.00011 0.00005 0.00000 0.00000 77 2S -0.00030 -0.00029 -0.00086 0.00000 0.00004 78 2PX -0.00255 -0.00060 -0.00274 0.00000 0.00019 79 2PY -0.00101 -0.00074 0.00023 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00106 0.00000 81 3S 0.00158 -0.00313 0.00078 0.00000 0.00036 82 3PX -0.00482 -0.00315 -0.00171 0.00000 0.00069 83 3PY -0.00053 0.00060 -0.00050 0.00000 -0.00012 84 3PZ 0.00000 0.00000 0.00000 -0.00527 0.00000 85 4XX 0.00017 0.00030 0.00007 0.00000 0.00000 86 4YY -0.00004 -0.00007 0.00003 0.00000 0.00000 87 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 88 4XY 0.00013 0.00012 -0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 91 7 H 1S 0.00010 0.00000 0.00023 0.00000 0.00000 92 2S 0.00128 0.00014 0.00242 0.00000 -0.00002 93 8 H 1S -0.00361 0.00004 -0.00251 0.00000 -0.00001 94 2S -0.01167 -0.00002 -0.01111 0.00000 -0.00019 95 9 H 1S 0.03982 0.04219 0.00131 0.00000 0.00706 96 2S 0.02385 0.03780 0.00117 0.00000 0.00630 97 10 H 1S -0.00363 -0.00033 -0.00220 0.00000 -0.00001 98 2S -0.01173 -0.00090 -0.01023 0.00000 -0.00048 99 11 H 1S 0.00010 0.00010 0.00014 0.00000 0.00000 100 2S 0.00127 0.00117 0.00147 0.00000 -0.00003 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00002 0.00009 0.00000 0.00000 0.00000 107 3PX 0.00011 -0.00001 0.00007 0.00000 0.00000 108 3PY 0.00000 0.00003 0.00002 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 118 14 C 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 0.00001 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 0.00001 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00123 57 4ZZ 0.00011 0.00091 58 4XY 0.00000 0.00000 0.00115 59 4XZ 0.00000 0.00000 0.00000 0.00025 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 61 5 C 1S -0.00007 0.00000 -0.00019 0.00000 0.00000 62 2S 0.00080 -0.00034 0.00214 0.00000 0.00000 63 2PX 0.00169 -0.00028 0.00062 0.00000 0.00000 64 2PY -0.00141 -0.00050 0.00187 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00080 0.00118 66 3S 0.00152 -0.00054 0.00084 0.00000 0.00000 67 3PX 0.00070 -0.00016 -0.00007 0.00000 0.00000 68 3PY -0.00067 -0.00042 0.00003 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00051 0.00084 70 4XX -0.00020 0.00000 -0.00002 0.00000 0.00000 71 4YY 0.00013 -0.00001 -0.00005 0.00000 0.00000 72 4ZZ -0.00002 0.00002 -0.00004 0.00000 0.00000 73 4XY -0.00008 -0.00004 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00004 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 -0.00002 0.00000 0.00003 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 81 3S -0.00015 0.00000 0.00005 0.00000 0.00000 82 3PX -0.00022 0.00000 0.00004 0.00000 0.00000 83 3PY 0.00002 -0.00001 -0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00010 0.00010 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00010 0.00000 0.00001 0.00000 0.00000 94 2S 0.00049 0.00008 0.00008 0.00000 0.00000 95 9 H 1S -0.00127 -0.00072 0.00054 0.00000 0.00000 96 2S -0.00316 -0.00078 0.00012 0.00000 0.00000 97 10 H 1S 0.00013 0.00000 -0.00001 0.00000 0.00000 98 2S 0.00096 0.00008 -0.00010 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05272 62 2S -0.01389 0.32933 63 2PX 0.00000 0.00000 0.42202 64 2PY 0.00000 0.00000 0.00000 0.42304 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32864 66 3S -0.03141 0.21267 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07391 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07013 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12631 70 4XX -0.00134 -0.00238 0.00000 0.00000 0.00000 71 4YY -0.00160 0.00156 0.00000 0.00000 0.00000 72 4ZZ -0.00089 -0.01142 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 -0.00055 -0.00275 -0.00009 0.00000 77 2S -0.00055 0.01127 0.04245 0.00117 0.00000 78 2PX -0.00277 0.04113 0.09404 0.00383 0.00000 79 2PY -0.00007 0.00123 0.00394 0.00066 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02246 81 3S 0.00070 0.00419 0.01882 0.00255 0.00000 82 3PX -0.00112 0.01908 0.01437 0.00015 0.00000 83 3PY -0.00018 0.00073 0.00482 0.00625 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03298 85 4XX -0.00025 0.00337 0.00157 0.00053 0.00000 86 4YY 0.00001 -0.00062 -0.00160 0.00005 0.00000 87 4ZZ 0.00000 -0.00034 -0.00069 -0.00004 0.00000 88 4XY -0.00002 0.00023 0.00039 0.00164 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00196 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00015 0.00010 0.00044 0.00000 95 9 H 1S 0.00000 -0.00019 -0.00060 -0.00012 0.00000 96 2S 0.00022 -0.00307 -0.00889 -0.00155 0.00000 97 10 H 1S -0.00201 0.03162 0.01138 0.08824 0.00000 98 2S -0.00133 0.01313 0.00701 0.05679 0.00000 99 11 H 1S 0.00000 -0.00020 -0.00071 -0.00006 0.00000 100 2S 0.00024 -0.00337 -0.01036 -0.00092 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00004 0.00013 0.00003 0.00000 107 3PX 0.00000 0.00009 0.00034 0.00005 0.00000 108 3PY 0.00000 0.00001 -0.00004 0.00002 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 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 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.24286 67 3PX 0.00000 0.04829 68 3PY 0.00000 0.00000 0.03959 69 3PZ 0.00000 0.00000 0.00000 0.15086 70 4XX -0.00242 0.00000 0.00000 0.00000 0.00114 71 4YY 0.00245 0.00000 0.00000 0.00000 -0.00027 72 4ZZ -0.00727 0.00000 0.00000 0.00000 0.00009 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00035 -0.00142 0.00007 0.00000 -0.00026 77 2S 0.00785 0.02075 0.00080 0.00000 0.00338 78 2PX 0.03708 0.01584 0.00087 0.00000 0.00173 79 2PY 0.00001 0.00192 0.00325 0.00000 0.00043 80 2PZ 0.00000 0.00000 0.00000 0.03353 0.00000 81 3S -0.01504 0.00196 0.00176 0.00000 0.00345 82 3PX 0.01325 0.00125 -0.00003 0.00000 0.00059 83 3PY -0.00007 0.00277 0.00593 0.00000 0.00029 84 3PZ 0.00000 0.00000 0.00000 0.05366 0.00000 85 4XX 0.00338 0.00077 0.00006 0.00000 0.00002 86 4YY -0.00190 -0.00185 -0.00006 0.00000 -0.00003 87 4ZZ -0.00048 -0.00047 -0.00004 0.00000 -0.00006 88 4XY 0.00019 0.00004 0.00045 0.00000 -0.00005 89 4XZ 0.00000 0.00000 0.00000 0.00130 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 91 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 92 2S 0.00017 0.00000 0.00015 0.00000 0.00000 93 8 H 1S 0.00009 0.00009 0.00012 0.00000 0.00000 94 2S 0.00113 0.00095 0.00157 0.00000 0.00000 95 9 H 1S -0.00389 -0.00144 -0.00080 0.00000 0.00011 96 2S -0.01280 -0.00793 -0.00244 0.00000 0.00099 97 10 H 1S 0.03777 0.00539 0.03973 0.00000 -0.00121 98 2S 0.02066 0.00454 0.03647 0.00000 -0.00251 99 11 H 1S -0.00410 -0.00264 0.00008 0.00000 0.00007 100 2S -0.01446 -0.01239 -0.00038 0.00000 0.00014 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00005 -0.00001 0.00000 0.00000 103 2PX 0.00012 0.00024 0.00001 0.00000 0.00000 104 2PY 0.00003 0.00008 0.00001 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 3S 0.00058 0.00132 0.00005 0.00000 0.00000 107 3PX 0.00127 0.00218 0.00017 0.00000 0.00000 108 3PY 0.00029 0.00026 0.00007 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00025 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00004 -0.00010 -0.00002 0.00000 0.00000 118 14 C 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 0.00007 -0.00001 0.00000 0.00000 124 3PX -0.00006 -0.00006 0.00000 0.00000 0.00000 125 3PY 0.00003 0.00004 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00002 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 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 134 2S 0.00004 0.00004 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00163 72 4ZZ -0.00002 0.00092 73 4XY 0.00000 0.00000 0.00133 74 4XZ 0.00000 0.00000 0.00000 0.00069 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 76 6 C 1S 0.00001 0.00000 -0.00002 0.00000 0.00000 77 2S -0.00062 -0.00035 0.00025 0.00000 0.00000 78 2PX -0.00144 -0.00082 0.00072 0.00000 0.00000 79 2PY 0.00005 -0.00001 0.00162 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00206 0.00005 81 3S -0.00177 -0.00042 0.00004 0.00000 0.00000 82 3PX -0.00140 -0.00060 0.00004 0.00000 0.00000 83 3PY -0.00013 -0.00001 0.00039 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00142 0.00002 85 4XX -0.00004 -0.00006 -0.00004 0.00000 0.00000 86 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 88 4XY -0.00001 -0.00001 -0.00026 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00002 90 4YZ 0.00000 0.00000 0.00000 -0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00003 0.00000 0.00001 0.00000 0.00000 95 9 H 1S -0.00002 0.00000 0.00002 0.00000 0.00000 96 2S -0.00057 0.00008 -0.00004 0.00000 0.00000 97 10 H 1S 0.00567 -0.00072 0.00188 0.00000 0.00000 98 2S 0.00532 -0.00078 0.00041 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000 100 2S 0.00000 0.00009 0.00027 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05275 77 2S -0.01378 0.32805 78 2PX 0.00000 0.00000 0.42403 79 2PY 0.00000 0.00000 0.00000 0.42075 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33441 81 3S -0.03250 0.21855 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07096 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09145 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13006 85 4XX -0.00145 -0.00053 0.00000 0.00000 0.00000 86 4YY -0.00151 0.00000 0.00000 0.00000 0.00000 87 4ZZ -0.00089 -0.01140 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 0.00015 0.00000 0.00058 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00014 0.00051 0.00000 0.00000 97 10 H 1S 0.00000 -0.00021 -0.00049 -0.00025 0.00000 98 2S 0.00023 -0.00334 -0.00639 -0.00362 0.00000 99 11 H 1S -0.00201 0.03153 0.03997 0.06011 0.00000 100 2S -0.00120 0.01178 0.02626 0.03740 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00005 -0.00012 -0.00010 0.00000 103 2PX 0.00000 -0.00011 -0.00024 -0.00027 0.00000 104 2PY 0.00000 -0.00007 -0.00014 -0.00011 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 106 3S 0.00006 -0.00096 -0.00410 -0.00124 0.00000 107 3PX 0.00010 -0.00117 -0.00413 -0.00464 0.00000 108 3PY 0.00001 -0.00022 0.00038 0.00122 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00061 110 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 111 4YY 0.00000 0.00001 0.00001 0.00001 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00003 0.00004 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00010 0.00015 0.00033 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 120 2PX 0.00000 0.00000 -0.00002 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 0.00001 -0.00019 -0.00064 -0.00018 0.00000 124 3PX 0.00000 -0.00009 0.00023 -0.00030 0.00000 125 3PY 0.00000 -0.00006 -0.00009 -0.00008 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 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 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 134 2S -0.00001 0.00013 0.00018 -0.00004 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00001 0.00000 0.00000 81 82 83 84 85 81 3S 0.28258 82 3PX 0.00000 0.05315 83 3PY 0.00000 0.00000 0.07426 84 3PZ 0.00000 0.00000 0.00000 0.15719 85 4XX -0.00158 0.00000 0.00000 0.00000 0.00096 86 4YY 0.00189 0.00000 0.00000 0.00000 -0.00017 87 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00005 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00010 0.00000 0.00025 0.00000 0.00000 92 2S 0.00174 -0.00003 0.00352 0.00000 0.00000 93 8 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 94 2S 0.00025 0.00025 0.00027 0.00000 0.00000 95 9 H 1S 0.00010 0.00027 -0.00003 0.00000 0.00000 96 2S 0.00125 0.00280 -0.00028 0.00000 -0.00001 97 10 H 1S -0.00352 -0.00122 -0.00063 0.00000 -0.00001 98 2S -0.01058 -0.00579 -0.00396 0.00000 -0.00040 99 11 H 1S 0.03842 0.01616 0.02722 0.00000 0.00011 100 2S 0.02059 0.01291 0.02293 0.00000 -0.00001 101 12 C 1S 0.00005 0.00008 0.00003 0.00000 0.00000 102 2S -0.00167 -0.00133 -0.00109 0.00000 0.00001 103 2PX -0.00313 0.00236 -0.00307 0.00000 0.00004 104 2PY -0.00285 -0.00036 -0.00119 0.00000 0.00001 105 2PZ 0.00000 0.00000 0.00000 -0.00040 0.00000 106 3S -0.00725 -0.00245 -0.00389 0.00000 0.00029 107 3PX -0.00989 -0.00033 -0.00871 0.00000 0.00037 108 3PY -0.00191 0.00396 0.00065 0.00000 0.00009 109 3PZ 0.00000 0.00000 0.00000 -0.00241 0.00000 110 4XX -0.00016 -0.00001 -0.00026 0.00000 0.00000 111 4YY 0.00025 0.00010 0.00027 0.00000 0.00000 112 4ZZ 0.00003 0.00001 0.00000 0.00000 0.00000 113 4XY 0.00014 0.00017 0.00010 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00012 0.00000 0.00020 0.00000 0.00000 117 2S 0.00211 0.00072 0.00272 0.00000 -0.00001 118 14 C 1S 0.00000 0.00002 -0.00001 0.00000 0.00000 119 2S -0.00010 -0.00043 0.00014 0.00000 0.00000 120 2PX -0.00070 -0.00097 0.00005 0.00000 0.00000 121 2PY -0.00005 0.00044 -0.00009 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00040 0.00000 123 3S -0.00179 -0.00366 -0.00031 0.00000 0.00000 124 3PX -0.00205 -0.00195 -0.00045 0.00000 -0.00002 125 3PY -0.00014 0.00103 -0.00067 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00279 0.00000 127 4XX -0.00003 0.00001 -0.00004 0.00000 0.00000 128 4YY 0.00002 0.00002 0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 130 4XY 0.00001 0.00002 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 15 H 1S -0.00005 0.00062 -0.00014 0.00000 0.00000 134 2S 0.00116 0.00289 -0.00053 0.00000 -0.00002 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00007 0.00016 -0.00007 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00121 87 4ZZ 0.00001 0.00092 88 4XY 0.00000 0.00000 0.00173 89 4XZ 0.00000 0.00000 0.00000 0.00052 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00042 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00002 0.00000 0.00010 0.00000 0.00000 98 2S 0.00045 0.00008 0.00040 0.00000 0.00000 99 11 H 1S 0.00183 -0.00072 0.00450 0.00000 0.00000 100 2S 0.00232 -0.00074 0.00101 0.00000 0.00000 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00001 0.00000 0.00000 103 2PX -0.00002 0.00000 0.00006 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00029 0.00003 0.00015 0.00000 0.00000 107 3PX -0.00037 0.00004 0.00010 0.00000 0.00000 108 3PY -0.00005 0.00000 0.00011 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00005 0.00002 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 14 C 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 0.00002 0.00000 -0.00004 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21773 92 2S 0.11367 0.16149 93 8 H 1S -0.00001 -0.00082 0.21736 94 2S -0.00088 -0.00391 0.11266 0.15420 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00082 0.21727 96 2S 0.00000 -0.00017 -0.00080 -0.00385 0.11286 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00002 0.00000 -0.00018 -0.00081 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00002 0.00000 101 12 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S -0.00001 -0.00038 0.00000 0.00000 0.00000 103 2PX -0.00003 -0.00151 0.00000 0.00000 0.00000 104 2PY -0.00001 0.00010 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00078 -0.00434 0.00000 -0.00007 0.00000 107 3PX 0.00001 -0.00256 0.00000 -0.00010 0.00000 108 3PY -0.00033 -0.00043 0.00000 0.00002 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00010 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00073 0.00000 0.00000 0.00000 117 2S 0.00071 0.00645 0.00000 -0.00001 0.00000 118 14 C 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 0.00001 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 0.00008 0.00000 0.00000 0.00000 124 3PX 0.00001 0.00014 0.00000 0.00000 0.00000 125 3PY 0.00001 0.00005 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00001 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.15537 97 10 H 1S -0.00080 0.21744 98 2S -0.00380 0.11270 0.15426 99 11 H 1S 0.00000 -0.00001 -0.00092 0.21858 100 2S -0.00017 -0.00082 -0.00378 0.11348 0.16074 101 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00023 103 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00075 104 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00035 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 -0.00006 -0.00066 -0.00473 107 3PX 0.00000 0.00000 -0.00010 -0.00015 -0.00135 108 3PY 0.00000 0.00000 -0.00002 -0.00094 -0.00452 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 -0.00005 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 119 2S 0.00000 0.00000 0.00000 0.00000 0.00025 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00059 121 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00015 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00008 0.00241 124 3PX 0.00000 0.00000 0.00000 0.00066 0.00405 125 3PY 0.00000 0.00000 0.00000 -0.00049 -0.00153 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 -0.00005 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 129 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 15 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00054 134 2S 0.00000 0.00000 0.00001 0.00036 0.00333 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 136 2S 0.00000 0.00000 0.00000 0.00000 -0.00012 101 102 103 104 105 101 12 C 1S 2.05290 102 2S -0.01421 0.33124 103 2PX 0.00000 0.00000 0.41401 104 2PY 0.00000 0.00000 0.00000 0.42491 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.32720 106 3S -0.02907 0.20372 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.08272 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.06045 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.12330 110 4XX -0.00135 -0.00208 0.00000 0.00000 0.00000 111 4YY -0.00158 0.00133 0.00000 0.00000 0.00000 112 4ZZ -0.00089 -0.01151 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00192 0.03068 0.00424 0.09527 0.00000 117 2S -0.00090 0.01018 0.00252 0.06274 0.00000 118 14 C 1S 0.00000 -0.00084 -0.00213 -0.00170 0.00000 119 2S -0.00080 0.01509 0.02695 0.02172 0.00000 120 2PX -0.00224 0.03025 0.02424 0.03909 0.00000 121 2PY -0.00151 0.02072 0.03675 0.00819 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.03659 123 3S -0.00091 0.01759 0.02550 0.02300 0.00000 124 3PX -0.00154 0.01863 -0.00030 0.01466 0.00000 125 3PY -0.00095 0.01027 0.01203 -0.00285 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.05449 127 4XX -0.00005 0.00058 -0.00123 0.00233 0.00000 128 4YY -0.00002 -0.00008 0.00084 -0.00113 0.00000 129 4ZZ 0.00000 -0.00048 -0.00066 -0.00051 0.00000 130 4XY -0.00024 0.00218 0.00165 0.00053 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00142 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00100 133 15 H 1S 0.00000 -0.00022 -0.00015 -0.00061 0.00000 134 2S 0.00020 -0.00368 -0.00103 -0.00912 0.00000 135 16 H 1S 0.00000 -0.00025 -0.00066 -0.00005 0.00000 136 2S 0.00022 -0.00345 -0.00769 -0.00025 0.00000 106 107 108 109 110 106 3S 0.27475 107 3PX 0.00000 0.06475 108 3PY 0.00000 0.00000 0.04779 109 3PZ 0.00000 0.00000 0.00000 0.14360 110 4XX -0.00081 0.00000 0.00000 0.00000 0.00152 111 4YY 0.00192 0.00000 0.00000 0.00000 -0.00038 112 4ZZ -0.00722 0.00000 0.00000 0.00000 0.00008 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.03978 0.00259 0.04171 0.00000 -0.00135 117 2S 0.02457 0.00341 0.03474 0.00000 -0.00350 118 14 C 1S 0.00051 -0.00153 -0.00035 0.00000 -0.00005 119 2S -0.00024 0.01567 0.00506 0.00000 0.00047 120 2PX 0.00929 -0.00011 -0.00049 0.00000 -0.00193 121 2PY 0.00260 0.01304 -0.00012 0.00000 0.00190 122 2PZ 0.00000 0.00000 0.00000 0.05068 0.00000 123 3S -0.01971 0.01328 0.00236 0.00000 0.00075 124 3PX 0.00024 -0.00293 -0.00137 0.00000 -0.00123 125 3PY -0.00267 0.00642 0.00099 0.00000 0.00092 126 3PZ 0.00000 0.00000 0.00000 0.08681 0.00000 127 4XX 0.00078 -0.00054 0.00119 0.00000 0.00017 128 4YY 0.00021 0.00025 -0.00083 0.00000 -0.00032 129 4ZZ -0.00031 -0.00061 -0.00016 0.00000 -0.00001 130 4XY 0.00047 0.00001 0.00004 0.00000 -0.00011 131 4XZ 0.00000 0.00000 0.00000 0.00081 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00058 0.00000 133 15 H 1S -0.00062 -0.00130 -0.00112 0.00000 -0.00002 134 2S -0.00181 -0.00216 -0.00743 0.00000 -0.00057 135 16 H 1S -0.00160 0.00064 0.00076 0.00000 0.00018 136 2S -0.00255 -0.00371 0.00188 0.00000 0.00125 111 112 113 114 115 111 4YY 0.00193 112 4ZZ -0.00001 0.00092 113 4XY 0.00000 0.00000 0.00092 114 4XZ 0.00000 0.00000 0.00000 0.00081 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 116 13 H 1S 0.00731 -0.00073 0.00076 0.00000 0.00000 117 2S 0.00674 -0.00073 0.00019 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 -0.00023 0.00000 0.00000 119 2S -0.00016 -0.00040 0.00207 0.00000 0.00000 120 2PX 0.00110 -0.00054 0.00159 0.00000 0.00000 121 2PY -0.00107 -0.00036 0.00049 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00168 0.00100 123 3S -0.00079 -0.00071 0.00101 0.00000 0.00000 124 3PX 0.00047 -0.00045 0.00002 0.00000 0.00000 125 3PY -0.00101 -0.00022 -0.00005 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00118 0.00064 127 4XX -0.00038 -0.00001 -0.00001 0.00000 0.00000 128 4YY 0.00012 -0.00001 -0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00002 -0.00005 0.00000 0.00000 130 4XY 0.00002 -0.00005 0.00003 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00003 0.00005 132 4YZ 0.00000 0.00000 0.00000 0.00005 0.00002 133 15 H 1S 0.00014 0.00000 0.00002 0.00000 0.00000 134 2S 0.00131 0.00005 -0.00003 0.00000 0.00000 135 16 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 136 2S -0.00057 0.00007 -0.00005 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21865 117 2S 0.11562 0.16528 118 14 C 1S 0.00000 0.00030 2.05306 119 2S -0.00029 -0.00461 -0.01369 0.31848 120 2PX -0.00014 -0.00189 0.00000 0.00000 0.41920 121 2PY -0.00071 -0.00978 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00449 -0.01749 -0.03089 0.22366 0.00000 124 3PX -0.00103 -0.00352 0.00000 0.00000 0.09723 125 3PY -0.00343 -0.01397 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.00003 -0.00070 -0.00162 0.00210 0.00000 128 4YY 0.00019 0.00149 -0.00161 0.00183 0.00000 129 4ZZ 0.00000 0.00011 -0.00089 -0.01202 0.00000 130 4XY 0.00003 -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 15 H 1S 0.00000 0.00044 -0.00198 0.03187 0.00166 134 2S 0.00046 0.00501 -0.00103 0.01468 0.00111 135 16 H 1S -0.00002 -0.00110 -0.00202 0.03275 0.08740 136 2S -0.00133 -0.00537 -0.00148 0.01953 0.05153 121 122 123 124 125 121 2PY 0.41529 122 2PZ 0.00000 0.33233 123 3S 0.00000 0.00000 0.26915 124 3PX 0.00000 0.00000 0.00000 0.07279 125 3PY 0.08491 0.00000 0.00000 0.00000 0.05656 126 3PZ 0.00000 0.14081 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00176 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00167 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00855 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 15 H 1S 0.09644 0.00000 0.03753 0.00040 0.05061 134 2S 0.05893 0.00000 0.01611 0.00065 0.04677 135 16 H 1S 0.01057 0.00000 0.03212 0.05028 0.00391 136 2S 0.00728 0.00000 0.01305 0.04604 0.00489 126 127 128 129 130 126 3PZ 0.18557 127 4XX 0.00000 0.00149 128 4YY 0.00000 -0.00034 0.00177 129 4ZZ 0.00000 0.00000 -0.00001 0.00101 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00087 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 15 H 1S 0.00000 -0.00117 0.00720 -0.00070 0.00029 134 2S 0.00000 -0.00359 0.00607 -0.00059 0.00004 135 16 H 1S 0.00000 0.00553 -0.00112 -0.00069 0.00167 136 2S 0.00000 0.00482 -0.00294 -0.00070 0.00030 131 132 133 134 135 131 4XZ 0.00030 132 4YZ 0.00000 0.00022 133 15 H 1S 0.00000 0.00000 0.21523 134 2S 0.00000 0.00000 0.10664 0.13848 135 16 H 1S 0.00000 0.00000 -0.00052 -0.00828 0.21404 136 2S 0.00000 0.00000 -0.00827 -0.02532 0.10530 136 136 2S 0.13128 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.71549 3 2PX 0.74650 4 2PY 0.76672 5 2PZ 0.56995 6 3S 0.45129 7 3PX 0.13512 8 3PY 0.05275 9 3PZ 0.39112 10 4XX 0.00355 11 4YY 0.00130 12 4ZZ -0.02338 13 4XY 0.01368 14 4XZ 0.00584 15 4YZ 0.00597 16 2 C 1S 1.99190 17 2S 0.71077 18 2PX 0.76492 19 2PY 0.74495 20 2PZ 0.56508 21 3S 0.52749 22 3PX 0.20643 23 3PY 0.23701 24 3PZ 0.43818 25 4XX 0.00208 26 4YY 0.01155 27 4ZZ -0.02447 28 4XY 0.01257 29 4XZ 0.00574 30 4YZ 0.00224 31 3 C 1S 1.99189 32 2S 0.71084 33 2PX 0.75759 34 2PY 0.75618 35 2PZ 0.56325 36 3S 0.51540 37 3PX 0.19983 38 3PY 0.19642 39 3PZ 0.42673 40 4XX 0.00428 41 4YY 0.00692 42 4ZZ -0.02444 43 4XY 0.01451 44 4XZ 0.00450 45 4YZ 0.00373 46 4 C 1S 1.99188 47 2S 0.71127 48 2PX 0.75079 49 2PY 0.76117 50 2PZ 0.56336 51 3S 0.51420 52 3PX 0.22379 53 3PY 0.17607 54 3PZ 0.42762 55 4XX 0.01408 56 4YY 0.00046 57 4ZZ -0.02430 58 4XY 0.01116 59 4XZ 0.00210 60 4YZ 0.00594 61 5 C 1S 1.99189 62 2S 0.71103 63 2PX 0.76160 64 2PY 0.75190 65 2PZ 0.56244 66 3S 0.51660 67 3PX 0.17826 68 3PY 0.21860 69 3PZ 0.42754 70 4XX 0.00135 71 4YY 0.01209 72 4ZZ -0.02444 73 4XY 0.01229 74 4XZ 0.00588 75 4YZ 0.00242 76 6 C 1S 1.99189 77 2S 0.70943 78 2PX 0.75998 79 2PY 0.75144 80 2PZ 0.56782 81 3S 0.52459 82 3PX 0.20142 83 3PY 0.23712 84 3PZ 0.42823 85 4XX 0.00448 86 4YY 0.00712 87 4ZZ -0.02445 88 4XY 0.01470 89 4XZ 0.00447 90 4YZ 0.00345 91 7 H 1S 0.53374 92 2S 0.33795 93 8 H 1S 0.53344 94 2S 0.33624 95 9 H 1S 0.53333 96 2S 0.33671 97 10 H 1S 0.53359 98 2S 0.33614 99 11 H 1S 0.53500 100 2S 0.33754 101 12 C 1S 1.99184 102 2S 0.71334 103 2PX 0.74884 104 2PY 0.75276 105 2PZ 0.55946 106 3S 0.49786 107 3PX 0.21099 108 3PY 0.20911 109 3PZ 0.42292 110 4XX 0.00401 111 4YY 0.01230 112 4ZZ -0.02453 113 4XY 0.00925 114 4XZ 0.00670 115 4YZ 0.00201 116 13 H 1S 0.53470 117 2S 0.33826 118 14 C 1S 1.99170 119 2S 0.70121 120 2PX 0.75397 121 2PY 0.74552 122 2PZ 0.56172 123 3S 0.59055 124 3PX 0.28153 125 3PY 0.25369 126 3PZ 0.45907 127 4XX 0.01201 128 4YY 0.01278 129 4ZZ -0.02587 130 4XY 0.00772 131 4XZ 0.00266 132 4YZ 0.00187 133 15 H 1S 0.53064 134 2S 0.32747 135 16 H 1S 0.52902 136 2S 0.32662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582635 0.507408 -0.009945 -0.034124 -0.010653 0.527652 2 C 0.507408 5.053013 0.501545 -0.033634 -0.048153 -0.060369 3 C -0.009945 0.501545 4.876516 0.548801 -0.024707 -0.044009 4 C -0.034124 -0.033634 0.548801 4.859220 0.542340 -0.035891 5 C -0.010653 -0.048153 -0.024707 0.542340 4.871782 0.520970 6 C 0.527652 -0.060369 -0.044009 -0.035891 0.520970 5.016023 7 H -0.045237 0.353595 -0.046588 0.004799 0.000332 0.006293 8 H 0.003336 -0.039042 0.357493 -0.042936 0.004605 0.000807 9 H 0.000674 0.004703 -0.042979 0.358770 -0.042941 0.004728 10 H 0.003203 0.000883 0.004557 -0.043016 0.357439 -0.039120 11 H -0.037541 0.006677 0.000233 0.004885 -0.048667 0.350377 12 C 0.412030 -0.046894 0.006680 0.000373 0.007119 -0.059766 13 H -0.042588 -0.010506 0.000352 -0.000009 -0.000162 0.006429 14 C -0.018217 0.007378 -0.000341 0.000030 0.000052 -0.016778 15 H -0.014021 0.000006 0.000011 -0.000006 0.000081 0.004174 16 H 0.003198 -0.000153 0.000003 0.000000 0.000000 0.000178 7 8 9 10 11 12 1 C -0.045237 0.003336 0.000674 0.003203 -0.037541 0.412030 2 C 0.353595 -0.039042 0.004703 0.000883 0.006677 -0.046894 3 C -0.046588 0.357493 -0.042979 0.004557 0.000233 0.006680 4 C 0.004799 -0.042936 0.358770 -0.043016 0.004885 0.000373 5 C 0.000332 0.004605 -0.042941 0.357439 -0.048667 0.007119 6 C 0.006293 0.000807 0.004728 -0.039120 0.350377 -0.059766 7 H 0.606558 -0.005621 -0.000180 0.000018 -0.000174 -0.010281 8 H -0.005621 0.596865 -0.005486 -0.000189 0.000017 -0.000161 9 H -0.000180 -0.005486 0.598350 -0.005426 -0.000179 0.000005 10 H 0.000018 -0.000189 -0.005426 0.597089 -0.005538 -0.000182 11 H -0.000174 0.000017 -0.000179 -0.005538 0.606282 -0.013707 12 C -0.010281 -0.000161 0.000005 -0.000182 -0.013707 4.896300 13 H 0.007888 -0.000009 0.000000 0.000003 -0.000022 0.358304 14 C 0.000300 0.000002 0.000000 0.000004 0.005807 0.611061 15 H 0.000007 0.000000 0.000000 0.000006 0.004211 -0.028156 16 H -0.000020 0.000000 0.000000 0.000000 -0.000118 -0.015881 13 14 15 16 1 C -0.042588 -0.018217 -0.014021 0.003198 2 C -0.010506 0.007378 0.000006 -0.000153 3 C 0.000352 -0.000341 0.000011 0.000003 4 C -0.000009 0.000030 -0.000006 0.000000 5 C -0.000162 0.000052 0.000081 0.000000 6 C 0.006429 -0.016778 0.004174 0.000178 7 H 0.007888 0.000300 0.000007 -0.000020 8 H -0.000009 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 0.000004 0.000006 0.000000 11 H -0.000022 0.005807 0.004211 -0.000118 12 C 0.358304 0.611061 -0.028156 -0.015881 13 H 0.615168 -0.059981 0.005913 -0.007819 14 C -0.059981 5.096792 0.361287 0.362728 15 H 0.005913 0.361287 0.566987 -0.042387 16 H -0.007819 0.362728 -0.042387 0.555917 Mulliken atomic charges: 1 1 C 0.172190 2 C -0.196457 3 C -0.127620 4 C -0.129603 5 C -0.129439 6 C -0.181699 7 H 0.128310 8 H 0.130318 9 H 0.129959 10 H 0.130269 11 H 0.127458 12 C -0.116845 13 H 0.127040 14 C -0.350123 15 H 0.141887 16 H 0.144355 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.172190 2 C -0.068147 3 C 0.002698 4 C 0.000355 5 C 0.000830 6 C -0.054241 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.010195 13 H 0.000000 14 C -0.063880 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.044846 2 C -0.051721 3 C 0.008544 4 C -0.042045 5 C -0.010097 6 C -0.058423 7 H 0.018465 8 H 0.012015 9 H 0.015425 10 H 0.011913 11 H 0.024883 12 C 0.120087 13 H -0.003112 14 C -0.146691 15 H 0.032208 16 H 0.023704 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044846 2 C -0.033256 3 C 0.020559 4 C -0.026620 5 C 0.001815 6 C -0.033540 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.116974 13 H 0.000000 14 C -0.090779 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.3863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1903 Y= -0.0090 Z= 0.0000 Tot= 0.1905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2638 YY= -41.9040 ZZ= -51.4770 XY= 0.0435 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9511 YY= 3.3109 ZZ= -6.2621 XY= 0.0435 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8328 YYY= 0.2733 ZZZ= 0.0000 XYY= 0.5167 XXY= -0.1063 XXZ= 0.0000 XZZ= 0.5927 YZZ= -0.0637 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.0609 YYYY= -309.0367 ZZZZ= -53.4053 XXXY= 2.8490 XXXZ= 0.0024 YYYX= 0.2468 YYYZ= 0.0013 ZZZX= 0.0038 ZZZY= 0.0020 XXYY= -202.1177 XXZZ= -190.5704 YYZZ= -70.0935 XXYZ= 0.0003 YYXZ= 0.0010 ZZXY= 0.0782 N-N= 3.194510174589D+02 E-N=-1.355230540627D+03 KE= 3.065681689955D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19713 15.88052 2 (A)--O -10.19242 15.88025 3 (A)--O -10.18982 15.87309 4 (A)--O -10.18944 15.87642 5 (A)--O -10.18901 15.88327 6 (A)--O -10.18856 15.88602 7 (A)--O -10.18839 15.88388 8 (A)--O -10.18218 15.87966 9 (A)--O -0.85469 1.48576 10 (A)--O -0.78530 1.54524 11 (A)--O -0.74328 1.59313 12 (A)--O -0.72156 1.62402 13 (A)--O -0.62120 1.44719 14 (A)--O -0.60136 1.45363 15 (A)--O -0.55657 1.32619 16 (A)--O -0.51085 1.03211 17 (A)--O -0.47074 1.21861 18 (A)--O -0.45272 1.36027 19 (A)--O -0.43606 1.22633 20 (A)--O -0.41781 1.23058 21 (A)--O -0.40815 1.39912 22 (A)--O -0.37032 0.92433 23 (A)--O -0.36908 1.24154 24 (A)--O -0.34203 1.44290 25 (A)--O -0.33621 1.37394 26 (A)--O -0.29676 1.03048 27 (A)--O -0.24929 1.11948 28 (A)--O -0.22167 1.16611 29 (A)--V -0.03053 1.29596 30 (A)--V 0.00214 1.35643 31 (A)--V 0.06301 1.44857 32 (A)--V 0.09331 0.94433 33 (A)--V 0.11331 0.93483 34 (A)--V 0.12379 0.99664 35 (A)--V 0.15876 1.02567 36 (A)--V 0.16417 1.09677 37 (A)--V 0.17668 1.69635 38 (A)--V 0.18200 1.16364 39 (A)--V 0.20845 1.31067 40 (A)--V 0.22624 1.29966 41 (A)--V 0.27293 1.61899 42 (A)--V 0.29683 1.58049 43 (A)--V 0.30539 1.47335 44 (A)--V 0.33631 1.68794 45 (A)--V 0.35782 1.56105 46 (A)--V 0.41982 1.76289 47 (A)--V 0.44615 1.55565 48 (A)--V 0.51672 1.98843 49 (A)--V 0.52898 1.94111 50 (A)--V 0.55213 2.01553 51 (A)--V 0.55261 2.33849 52 (A)--V 0.56281 2.00695 53 (A)--V 0.57378 1.90674 54 (A)--V 0.58646 2.33072 55 (A)--V 0.59219 2.07995 56 (A)--V 0.59857 2.23586 57 (A)--V 0.61594 2.12148 58 (A)--V 0.61693 1.96636 59 (A)--V 0.61959 2.07919 60 (A)--V 0.63513 1.90030 61 (A)--V 0.65296 2.17211 62 (A)--V 0.68390 2.21483 63 (A)--V 0.69004 2.39458 64 (A)--V 0.72287 2.21494 65 (A)--V 0.77591 2.23221 66 (A)--V 0.82295 2.72494 67 (A)--V 0.83239 2.74679 68 (A)--V 0.83980 2.75380 69 (A)--V 0.85198 2.66085 70 (A)--V 0.87925 2.88562 71 (A)--V 0.88603 2.50022 72 (A)--V 0.91156 2.56513 73 (A)--V 0.93981 2.66016 74 (A)--V 0.94386 2.69015 75 (A)--V 0.96469 2.57348 76 (A)--V 0.98667 2.41710 77 (A)--V 1.02024 2.58699 78 (A)--V 1.04678 2.07122 79 (A)--V 1.06994 2.26100 80 (A)--V 1.12955 2.29811 81 (A)--V 1.16776 2.38264 82 (A)--V 1.17524 2.32660 83 (A)--V 1.21955 2.42434 84 (A)--V 1.25534 2.39285 85 (A)--V 1.31258 2.53177 86 (A)--V 1.31558 2.45751 87 (A)--V 1.43246 2.58565 88 (A)--V 1.44296 2.57863 89 (A)--V 1.46125 2.55169 90 (A)--V 1.46332 2.62750 91 (A)--V 1.49390 2.67320 92 (A)--V 1.50780 2.68839 93 (A)--V 1.50875 2.64331 94 (A)--V 1.52122 2.70312 95 (A)--V 1.67979 2.80804 96 (A)--V 1.75067 2.95388 97 (A)--V 1.79093 3.19308 98 (A)--V 1.81502 3.22309 99 (A)--V 1.89695 3.08455 100 (A)--V 1.90566 3.36486 101 (A)--V 1.94713 3.09821 102 (A)--V 1.97441 3.45223 103 (A)--V 1.98864 3.42708 104 (A)--V 2.00216 3.47252 105 (A)--V 2.05035 3.61071 106 (A)--V 2.11801 3.48319 107 (A)--V 2.14023 3.32742 108 (A)--V 2.15388 3.58803 109 (A)--V 2.17096 3.55129 110 (A)--V 2.19463 3.40004 111 (A)--V 2.23509 3.70078 112 (A)--V 2.26944 3.49682 113 (A)--V 2.31231 3.55981 114 (A)--V 2.33197 3.57626 115 (A)--V 2.37789 3.72408 116 (A)--V 2.50771 3.77043 117 (A)--V 2.54291 4.15547 118 (A)--V 2.59011 4.07791 119 (A)--V 2.61301 4.28508 120 (A)--V 2.64624 4.39088 121 (A)--V 2.66076 3.93659 122 (A)--V 2.74739 4.50098 123 (A)--V 2.75523 4.41989 124 (A)--V 2.77397 4.51884 125 (A)--V 2.86781 4.71023 126 (A)--V 2.95289 4.70026 127 (A)--V 3.15789 5.08710 128 (A)--V 3.41850 5.25142 129 (A)--V 4.07623 10.17501 130 (A)--V 4.09843 10.19348 131 (A)--V 4.11780 10.18972 132 (A)--V 4.15110 10.14585 133 (A)--V 4.24608 10.07596 134 (A)--V 4.33075 10.13358 135 (A)--V 4.43540 10.12727 136 (A)--V 4.71587 10.39931 Total kinetic energy from orbitals= 3.065681689955D+02 Exact polarizability: 128.628 -4.764 87.224 -0.001 -0.001 27.477 Approx polarizability: 202.529 -13.609 149.098 -0.001 -0.001 41.357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094737 -0.000059341 0.000000111 2 6 -0.000056997 -0.000014355 -0.000000069 3 6 -0.000043749 0.000085148 -0.000000010 4 6 0.000069084 -0.000070590 0.000000040 5 6 -0.000082731 -0.000062676 -0.000000024 6 6 -0.000033833 0.000111251 -0.000000047 7 1 0.000013472 0.000022511 -0.000000002 8 1 0.000009143 -0.000003427 0.000000005 9 1 -0.000008277 0.000003505 -0.000000009 10 1 0.000008130 0.000002303 0.000000011 11 1 0.000023707 -0.000007419 0.000000005 12 6 0.000044678 0.000014142 0.000000021 13 1 -0.000016893 -0.000002717 -0.000000014 14 6 -0.000085447 0.000029125 0.000000001 15 1 0.000039382 -0.000036358 -0.000000017 16 1 0.000025593 -0.000011101 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111251 RMS 0.000039530 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000095( 1) -0.000059( 17) 0.000000( 33) 2 C -0.000057( 2) -0.000014( 18) 0.000000( 34) 3 C -0.000044( 3) 0.000085( 19) 0.000000( 35) 4 C 0.000069( 4) -0.000071( 20) 0.000000( 36) 5 C -0.000083( 5) -0.000063( 21) 0.000000( 37) 6 C -0.000034( 6) 0.000111( 22) 0.000000( 38) 7 H 0.000013( 7) 0.000023( 23) 0.000000( 39) 8 H 0.000009( 8) -0.000003( 24) 0.000000( 40) 9 H -0.000008( 9) 0.000004( 25) 0.000000( 41) 10 H 0.000008( 10) 0.000002( 26) 0.000000( 42) 11 H 0.000024( 11) -0.000007( 27) 0.000000( 43) 12 C 0.000045( 12) 0.000014( 28) 0.000000( 44) 13 H -0.000017( 13) -0.000003( 29) 0.000000( 45) 14 C -0.000085( 14) 0.000029( 30) 0.000000( 46) 15 H 0.000039( 15) -0.000036( 31) 0.000000( 47) 16 H 0.000026( 16) -0.000011( 32) 0.000000( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000111251 RMS 0.000039530 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.4510174589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 319.4510174589 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) = -309.648347002 A.U. after 11 cycles Convg = 0.2685D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.10937581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. Inv2: IOpt= 1 Iter= 1 AM= 8.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 81.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19722 -10.19232 -10.19179 -10.19150 -10.18934 Alpha occ. eigenvalues -- -10.18883 -10.18755 -10.17747 -0.85563 -0.78371 Alpha occ. eigenvalues -- -0.74475 -0.72028 -0.62063 -0.60255 -0.55528 Alpha occ. eigenvalues -- -0.51119 -0.46967 -0.45295 -0.43578 -0.41934 Alpha occ. eigenvalues -- -0.40600 -0.37110 -0.36751 -0.34242 -0.33580 Alpha occ. eigenvalues -- -0.29539 -0.25087 -0.22025 Alpha virt. eigenvalues -- -0.02923 0.00055 0.06442 0.09087 0.11624 Alpha virt. eigenvalues -- 0.12759 0.15690 0.16171 0.17597 0.17976 Alpha virt. eigenvalues -- 0.21303 0.22844 0.27210 0.29802 0.30302 Alpha virt. eigenvalues -- 0.33581 0.36052 0.42270 0.44630 0.51697 Alpha virt. eigenvalues -- 0.53053 0.55133 0.55362 0.56192 0.57311 Alpha virt. eigenvalues -- 0.58603 0.59183 0.59671 0.61421 0.61612 Alpha virt. eigenvalues -- 0.61859 0.63730 0.65178 0.68350 0.69516 Alpha virt. eigenvalues -- 0.72381 0.77551 0.82440 0.83185 0.83549 Alpha virt. eigenvalues -- 0.85017 0.88321 0.88961 0.90858 0.93885 Alpha virt. eigenvalues -- 0.94363 0.96725 0.98791 1.02065 1.04741 Alpha virt. eigenvalues -- 1.07038 1.13001 1.16774 1.17369 1.22097 Alpha virt. eigenvalues -- 1.25404 1.31385 1.31732 1.43105 1.44246 Alpha virt. eigenvalues -- 1.45941 1.46400 1.49186 1.50740 1.51149 Alpha virt. eigenvalues -- 1.52210 1.68403 1.75064 1.79176 1.81401 Alpha virt. eigenvalues -- 1.89541 1.90377 1.94900 1.97364 1.99059 Alpha virt. eigenvalues -- 2.00322 2.04901 2.11956 2.13905 2.15319 Alpha virt. eigenvalues -- 2.17112 2.19455 2.23777 2.26853 2.31085 Alpha virt. eigenvalues -- 2.33186 2.38020 2.51011 2.54310 2.58858 Alpha virt. eigenvalues -- 2.61401 2.64686 2.65962 2.74604 2.75413 Alpha virt. eigenvalues -- 2.77341 2.86766 2.95348 3.15892 3.41723 Alpha virt. eigenvalues -- 4.07715 4.09727 4.11637 4.15370 4.24798 Alpha virt. eigenvalues -- 4.32925 4.43547 4.71532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.580436 0.508142 -0.009937 -0.033957 -0.010822 0.527409 2 C 0.508142 5.052488 0.501077 -0.033785 -0.048067 -0.060706 3 C -0.009937 0.501077 4.879932 0.548886 -0.024338 -0.043939 4 C -0.033957 -0.033785 0.548886 4.865123 0.542567 -0.036101 5 C -0.010822 -0.048067 -0.024338 0.542567 4.873395 0.520972 6 C 0.527409 -0.060706 -0.043939 -0.036101 0.520972 5.014244 7 H -0.043768 0.353711 -0.047304 0.004777 0.000343 0.006326 8 H 0.003367 -0.039056 0.356094 -0.044649 0.004676 0.000805 9 H 0.000665 0.004814 -0.044552 0.356850 -0.044123 0.004842 10 H 0.003214 0.000887 0.004598 -0.044500 0.356569 -0.038641 11 H -0.036332 0.006651 0.000257 0.004837 -0.048737 0.350864 12 C 0.411780 -0.046839 0.006641 0.000419 0.007032 -0.059063 13 H -0.043916 -0.010300 0.000371 -0.000010 -0.000161 0.006342 14 C -0.018499 0.007260 -0.000340 0.000028 0.000059 -0.016513 15 H -0.013925 0.000007 0.000011 -0.000006 0.000088 0.004054 16 H 0.003176 -0.000148 0.000003 0.000000 0.000000 0.000169 7 8 9 10 11 12 1 C -0.043768 0.003367 0.000665 0.003214 -0.036332 0.411780 2 C 0.353711 -0.039056 0.004814 0.000887 0.006651 -0.046839 3 C -0.047304 0.356094 -0.044552 0.004598 0.000257 0.006641 4 C 0.004777 -0.044649 0.356850 -0.044500 0.004837 0.000419 5 C 0.000343 0.004676 -0.044123 0.356569 -0.048737 0.007032 6 C 0.006326 0.000805 0.004842 -0.038641 0.350864 -0.059063 7 H 0.603607 -0.005667 -0.000183 0.000018 -0.000172 -0.010117 8 H -0.005667 0.608461 -0.005710 -0.000193 0.000017 -0.000164 9 H -0.000183 -0.005710 0.615811 -0.005608 -0.000182 0.000005 10 H 0.000018 -0.000193 -0.005608 0.604071 -0.005527 -0.000183 11 H -0.000172 0.000017 -0.000182 -0.005527 0.599785 -0.013466 12 C -0.010117 -0.000164 0.000005 -0.000183 -0.013466 4.898473 13 H 0.007774 -0.000008 0.000000 0.000003 -0.000015 0.359566 14 C 0.000290 0.000002 0.000000 0.000004 0.005961 0.611641 15 H 0.000007 0.000000 0.000000 0.000006 0.004233 -0.029939 16 H -0.000020 0.000000 0.000000 0.000000 -0.000121 -0.015681 13 14 15 16 1 C -0.043916 -0.018499 -0.013925 0.003176 2 C -0.010300 0.007260 0.000007 -0.000148 3 C 0.000371 -0.000340 0.000011 0.000003 4 C -0.000010 0.000028 -0.000006 0.000000 5 C -0.000161 0.000059 0.000088 0.000000 6 C 0.006342 -0.016513 0.004054 0.000169 7 H 0.007774 0.000290 0.000007 -0.000020 8 H -0.000008 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 0.000004 0.000006 0.000000 11 H -0.000015 0.005961 0.004233 -0.000121 12 C 0.359566 0.611641 -0.029939 -0.015681 13 H 0.609155 -0.057808 0.005826 -0.007599 14 C -0.057808 5.088177 0.362061 0.364496 15 H 0.005826 0.362061 0.563768 -0.040726 16 H -0.007599 0.364496 -0.040726 0.540223 Mulliken atomic charges: 1 1 C 0.172966 2 C -0.196134 3 C -0.127460 4 C -0.130478 5 C -0.129453 6 C -0.181062 7 H 0.130378 8 H 0.122025 9 H 0.117370 10 H 0.125282 11 H 0.131947 12 C -0.120106 13 H 0.130781 14 C -0.346819 15 H 0.144535 16 H 0.156229 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.172966 2 C -0.065756 3 C -0.005435 4 C -0.013108 5 C -0.004171 6 C -0.049116 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.010675 13 H 0.000000 14 C -0.046055 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.075994 2 C -0.062738 3 C 0.015016 4 C -0.052435 5 C -0.002331 6 C -0.065893 7 H 0.020322 8 H 0.005004 9 H 0.004853 10 H 0.007751 11 H 0.028247 12 C 0.083706 13 H -0.000632 14 C -0.125983 15 H 0.034382 16 H 0.034737 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.075994 2 C -0.042416 3 C 0.020020 4 C -0.047582 5 C 0.005421 6 C -0.037646 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.083074 13 H 0.000000 14 C -0.056864 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.2522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4274 Y= 0.0139 Z= 0.0000 Tot= 0.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0164 YY= -41.9717 ZZ= -51.4763 XY= -0.0454 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1384 YY= 3.1831 ZZ= -6.3215 XY= -0.0454 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4202 YYY= 0.2745 ZZZ= 0.0000 XYY= -0.4146 XXY= 0.0834 XXZ= 0.0001 XZZ= 0.1944 YZZ= -0.0391 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.7209 YYYY= -309.5480 ZZZZ= -53.4031 XXXY= 1.9752 XXXZ= 0.0023 YYYX= 0.1568 YYYZ= 0.0013 ZZZX= 0.0038 ZZZY= 0.0020 XXYY= -202.6910 XXZZ= -190.3818 YYZZ= -70.1354 XXYZ= 0.0003 YYXZ= 0.0010 ZZXY= -0.0094 N-N= 3.194510174589D+02 E-N=-1.355242149923D+03 KE= 3.065686180030D+02 Exact polarizability: 128.590 -4.773 87.237 -0.001 -0.001 27.478 Approx polarizability: 202.482 -13.642 149.075 -0.001 -0.001 41.362 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377274 -0.000002845 0.000000120 2 6 0.000211171 -0.000083483 -0.000000065 3 6 -0.000105178 0.000371392 -0.000000014 4 6 -0.000076082 -0.000076578 0.000000040 5 6 -0.000010742 -0.000204159 -0.000000020 6 6 0.000213843 0.000267059 -0.000000051 7 1 -0.000039814 0.000113652 -0.000000004 8 1 0.000061373 -0.000208122 0.000000007 9 1 0.000251212 0.000074995 -0.000000012 10 1 -0.000040582 0.000139376 0.000000009 11 1 0.000011942 -0.000159417 0.000000007 12 6 -0.000457404 -0.000418352 0.000000021 13 1 -0.000027124 0.000135332 -0.000000016 14 6 0.000315768 -0.000011603 0.000000002 15 1 -0.000104362 -0.000010547 -0.000000018 16 1 0.000173253 0.000073301 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457404 RMS 0.000160719 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.4510174589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 319.4510174589 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) = -309.648630060 A.U. after 10 cycles Convg = 0.9993D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.10828351D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. Inv2: IOpt= 1 Iter= 1 AM= 6.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 81.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19740 -10.19700 -10.18820 -10.18813 -10.18745 Alpha occ. eigenvalues -- -10.18693 -10.18677 -10.18625 -0.85387 -0.78709 Alpha occ. eigenvalues -- -0.74188 -0.72270 -0.62200 -0.60021 -0.55786 Alpha occ. eigenvalues -- -0.51064 -0.47215 -0.45259 -0.43629 -0.41633 Alpha occ. eigenvalues -- -0.40998 -0.37112 -0.36969 -0.34164 -0.33585 Alpha occ. eigenvalues -- -0.29828 -0.24775 -0.22290 Alpha virt. eigenvalues -- -0.03202 0.00372 0.06171 0.09408 0.10986 Alpha virt. eigenvalues -- 0.12068 0.15978 0.16659 0.17744 0.18411 Alpha virt. eigenvalues -- 0.20569 0.22430 0.27366 0.29517 0.30784 Alpha virt. eigenvalues -- 0.33682 0.35543 0.41693 0.44609 0.51587 Alpha virt. eigenvalues -- 0.52729 0.55089 0.55385 0.56364 0.57439 Alpha virt. eigenvalues -- 0.58666 0.59220 0.60043 0.61594 0.61888 Alpha virt. eigenvalues -- 0.62111 0.63365 0.65412 0.68437 0.68503 Alpha virt. eigenvalues -- 0.72220 0.77638 0.82053 0.83228 0.84435 Alpha virt. eigenvalues -- 0.85420 0.87535 0.88282 0.91470 0.93849 Alpha virt. eigenvalues -- 0.94561 0.96253 0.98553 1.01995 1.04615 Alpha virt. eigenvalues -- 1.06939 1.12908 1.16792 1.17676 1.21830 Alpha virt. eigenvalues -- 1.25660 1.31134 1.31379 1.43376 1.44338 Alpha virt. eigenvalues -- 1.46238 1.46308 1.49591 1.50611 1.50794 Alpha virt. eigenvalues -- 1.52087 1.67553 1.75059 1.79007 1.81599 Alpha virt. eigenvalues -- 1.89836 1.90757 1.94523 1.97461 1.98713 Alpha virt. eigenvalues -- 2.00121 2.05166 2.11623 2.14136 2.15455 Alpha virt. eigenvalues -- 2.17102 2.19462 2.23245 2.27035 2.31375 Alpha virt. eigenvalues -- 2.33212 2.37554 2.50532 2.54264 2.59158 Alpha virt. eigenvalues -- 2.61193 2.64565 2.66190 2.74870 2.75632 Alpha virt. eigenvalues -- 2.77457 2.86797 2.95231 3.15686 3.41976 Alpha virt. eigenvalues -- 4.07485 4.09977 4.11917 4.14863 4.24417 Alpha virt. eigenvalues -- 4.33224 4.43535 4.71642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.585209 0.506458 -0.009964 -0.034285 -0.010487 0.527753 2 C 0.506458 5.053813 0.501913 -0.033499 -0.048220 -0.060058 3 C -0.009964 0.501913 4.873359 0.548649 -0.025071 -0.044066 4 C -0.034285 -0.033499 0.548649 4.853759 0.541999 -0.035702 5 C -0.010487 -0.048220 -0.025071 0.541999 4.870354 0.520905 6 C 0.527753 -0.060058 -0.044066 -0.035702 0.520905 5.018051 7 H -0.046726 0.353469 -0.045858 0.004822 0.000323 0.006258 8 H 0.003307 -0.039011 0.358757 -0.041276 0.004537 0.000809 9 H 0.000682 0.004596 -0.041461 0.360401 -0.041792 0.004620 10 H 0.003192 0.000879 0.004517 -0.041562 0.358259 -0.039579 11 H -0.038777 0.006703 0.000208 0.004933 -0.048578 0.349842 12 C 0.412277 -0.046919 0.006720 0.000327 0.007204 -0.060482 13 H -0.041232 -0.010712 0.000332 -0.000008 -0.000163 0.006519 14 C -0.017957 0.007501 -0.000341 0.000032 0.000046 -0.017043 15 H -0.014120 0.000005 0.000011 -0.000006 0.000075 0.004299 16 H 0.003219 -0.000158 0.000003 0.000000 0.000000 0.000186 7 8 9 10 11 12 1 C -0.046726 0.003307 0.000682 0.003192 -0.038777 0.412277 2 C 0.353469 -0.039011 0.004596 0.000879 0.006703 -0.046919 3 C -0.045858 0.358757 -0.041461 0.004517 0.000208 0.006720 4 C 0.004822 -0.041276 0.360401 -0.041562 0.004933 0.000327 5 C 0.000323 0.004537 -0.041792 0.358259 -0.048578 0.007204 6 C 0.006258 0.000809 0.004620 -0.039579 0.349842 -0.060482 7 H 0.609495 -0.005576 -0.000177 0.000018 -0.000176 -0.010442 8 H -0.005576 0.585519 -0.005272 -0.000185 0.000017 -0.000159 9 H -0.000177 -0.005272 0.581465 -0.005251 -0.000176 0.000005 10 H 0.000018 -0.000185 -0.005251 0.590184 -0.005549 -0.000180 11 H -0.000176 0.000017 -0.000176 -0.005549 0.612841 -0.013956 12 C -0.010442 -0.000159 0.000005 -0.000180 -0.013956 4.894615 13 H 0.008010 -0.000009 0.000000 0.000003 -0.000029 0.356985 14 C 0.000310 0.000002 0.000000 0.000003 0.005657 0.610041 15 H 0.000006 0.000000 0.000000 0.000005 0.004198 -0.026353 16 H -0.000020 0.000000 0.000000 0.000000 -0.000116 -0.016079 13 14 15 16 1 C -0.041232 -0.017957 -0.014120 0.003219 2 C -0.010712 0.007501 0.000005 -0.000158 3 C 0.000332 -0.000341 0.000011 0.000003 4 C -0.000008 0.000032 -0.000006 0.000000 5 C -0.000163 0.000046 0.000075 0.000000 6 C 0.006519 -0.017043 0.004299 0.000186 7 H 0.008010 0.000310 0.000006 -0.000020 8 H -0.000009 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 0.000003 0.000005 0.000000 11 H -0.000029 0.005657 0.004198 -0.000116 12 C 0.356985 0.610041 -0.026353 -0.016079 13 H 0.621256 -0.062197 0.006001 -0.008046 14 C -0.062197 5.106119 0.360507 0.360653 15 H 0.006001 0.360507 0.570210 -0.044090 16 H -0.008046 0.360653 -0.044090 0.572124 Mulliken atomic charges: 1 1 C 0.171453 2 C -0.196761 3 C -0.127707 4 C -0.128584 5 C -0.129389 6 C -0.182313 7 H 0.126263 8 H 0.138541 9 H 0.142361 10 H 0.135247 11 H 0.122959 12 C -0.113605 13 H 0.123291 14 C -0.353332 15 H 0.139253 16 H 0.132323 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.171453 2 C -0.070498 3 C 0.010833 4 C 0.013777 5 C 0.005858 6 C -0.059353 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.009686 13 H 0.000000 14 C -0.081756 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.013588 2 C -0.040593 3 C 0.002146 4 C -0.031693 5 C -0.017820 6 C -0.050905 7 H 0.016636 8 H 0.019019 9 H 0.025905 10 H 0.016103 11 H 0.021515 12 C 0.156421 13 H -0.005538 14 C -0.167383 15 H 0.030008 16 H 0.012593 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013588 2 C -0.023956 3 C 0.021164 4 C -0.005788 5 C -0.001718 6 C -0.029391 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.150882 13 H 0.000000 14 C -0.124782 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.5303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8085 Y= -0.0318 Z= 0.0000 Tot= 0.8091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5224 YY= -41.8375 ZZ= -51.4785 XY= 0.1328 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7571 YY= 3.4419 ZZ= -6.1990 XY= 0.1328 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0974 YYY= 0.2725 ZZZ= 0.0000 XYY= 1.4469 XXY= -0.2970 XXZ= 0.0000 XZZ= 0.9919 YZZ= -0.0884 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -903.6851 YYYY= -308.5347 ZZZZ= -53.4094 XXXY= 3.7218 XXXZ= 0.0025 YYYX= 0.3403 YYYZ= 0.0012 ZZZX= 0.0038 ZZZY= 0.0020 XXYY= -201.5631 XXZZ= -190.7699 YYZZ= -70.0536 XXYZ= 0.0003 YYXZ= 0.0010 ZZXY= 0.1667 N-N= 3.194510174589D+02 E-N=-1.355218229646D+03 KE= 3.065677479154D+02 Exact polarizability: 128.804 -4.746 87.206 -0.001 -0.001 27.475 Approx polarizability: 202.891 -13.549 149.108 -0.001 -0.001 41.354 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244633 -0.000246016 0.000000104 2 6 -0.000248123 0.000111865 -0.000000072 3 6 0.000144599 -0.000219063 -0.000000005 4 6 0.000089662 -0.000121517 0.000000039 5 6 -0.000238022 0.000264821 -0.000000029 6 6 -0.000045096 -0.000018416 -0.000000042 7 1 0.000088089 -0.000106569 0.000000000 8 1 -0.000035750 0.000177321 0.000000004 9 1 -0.000210654 -0.000052188 -0.000000007 10 1 0.000062200 -0.000142147 0.000000014 11 1 0.000000172 0.000119208 0.000000003 12 6 0.000714011 0.000335199 0.000000020 13 1 0.000000330 -0.000120815 -0.000000012 14 6 -0.000454644 0.000245612 0.000000000 15 1 0.000093443 -0.000091835 -0.000000015 16 1 -0.000204851 -0.000135462 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714011 RMS 0.000178757 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.4510174589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 319.4510174589 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) = -309.648421237 A.U. after 10 cycles Convg = 0.3534D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.10926385D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. Inv2: IOpt= 1 Iter= 1 AM= 4.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 81.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19707 -10.19191 -10.19134 -10.18978 -10.18967 Alpha occ. eigenvalues -- -10.18825 -10.18746 -10.18228 -0.85483 -0.78524 Alpha occ. eigenvalues -- -0.74349 -0.72164 -0.62138 -0.60154 -0.55654 Alpha occ. eigenvalues -- -0.51114 -0.47080 -0.45269 -0.43641 -0.41801 Alpha occ. eigenvalues -- -0.40828 -0.37042 -0.36894 -0.34204 -0.33634 Alpha occ. eigenvalues -- -0.29674 -0.24948 -0.22180 Alpha virt. eigenvalues -- -0.03071 0.00193 0.06309 0.09257 0.11363 Alpha virt. eigenvalues -- 0.12322 0.15875 0.16446 0.17657 0.18277 Alpha virt. eigenvalues -- 0.21045 0.22353 0.27268 0.29714 0.30494 Alpha virt. eigenvalues -- 0.33620 0.35792 0.41903 0.44615 0.51660 Alpha virt. eigenvalues -- 0.52915 0.55198 0.55251 0.56268 0.57351 Alpha virt. eigenvalues -- 0.58653 0.59243 0.59812 0.61565 0.61671 Alpha virt. eigenvalues -- 0.61939 0.63582 0.65265 0.68314 0.68961 Alpha virt. eigenvalues -- 0.72369 0.77581 0.82085 0.83504 0.83904 Alpha virt. eigenvalues -- 0.85168 0.87984 0.88647 0.91168 0.93852 Alpha virt. eigenvalues -- 0.94450 0.96360 0.98757 1.01925 1.04683 Alpha virt. eigenvalues -- 1.07000 1.12939 1.16762 1.17546 1.21878 Alpha virt. eigenvalues -- 1.25514 1.31349 1.31572 1.43223 1.44296 Alpha virt. eigenvalues -- 1.46093 1.46334 1.49371 1.50756 1.50860 Alpha virt. eigenvalues -- 1.52112 1.67967 1.75064 1.79092 1.81494 Alpha virt. eigenvalues -- 1.89679 1.90534 1.94740 1.97415 1.98883 Alpha virt. eigenvalues -- 2.00202 2.05023 2.11810 2.14001 2.15358 Alpha virt. eigenvalues -- 2.17071 2.19420 2.23485 2.26949 2.31212 Alpha virt. eigenvalues -- 2.33183 2.37857 2.50787 2.54244 2.58969 Alpha virt. eigenvalues -- 2.61299 2.64618 2.66058 2.74720 2.75508 Alpha virt. eigenvalues -- 2.77385 2.86779 2.95291 3.15792 3.41833 Alpha virt. eigenvalues -- 4.07614 4.09835 4.11769 4.15082 4.24611 Alpha virt. eigenvalues -- 4.33056 4.43537 4.71580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.583603 0.506797 -0.010197 -0.034046 -0.010601 0.527890 2 C 0.506797 5.049604 0.501492 -0.033844 -0.048264 -0.060409 3 C -0.010197 0.501492 4.873015 0.548799 -0.024653 -0.043812 4 C -0.034046 -0.033844 0.548799 4.860133 0.542159 -0.035676 5 C -0.010601 -0.048264 -0.024653 0.542159 4.876324 0.521045 6 C 0.527890 -0.060409 -0.043812 -0.035676 0.521045 5.017953 7 H -0.044874 0.355444 -0.044842 0.004688 0.000373 0.006105 8 H 0.003242 -0.037440 0.358655 -0.042522 0.004521 0.000826 9 H 0.000669 0.004720 -0.042164 0.358489 -0.044189 0.004751 10 H 0.003316 0.000862 0.004657 -0.043952 0.355821 -0.040665 11 H -0.037377 0.006835 0.000195 0.004976 -0.050540 0.348841 12 C 0.412519 -0.046699 0.006624 0.000387 0.007111 -0.059331 13 H -0.042041 -0.010116 0.000363 -0.000010 -0.000156 0.006334 14 C -0.018326 0.007404 -0.000349 0.000032 0.000043 -0.017088 15 H -0.014183 0.000004 0.000011 -0.000006 0.000077 0.004120 16 H 0.003153 -0.000152 0.000003 0.000000 0.000000 0.000181 7 8 9 10 11 12 1 C -0.044874 0.003242 0.000669 0.003316 -0.037377 0.412519 2 C 0.355444 -0.037440 0.004720 0.000862 0.006835 -0.046699 3 C -0.044842 0.358655 -0.042164 0.004657 0.000195 0.006624 4 C 0.004688 -0.042522 0.358489 -0.043952 0.004976 0.000387 5 C 0.000373 0.004521 -0.044189 0.355821 -0.050540 0.007111 6 C 0.006105 0.000826 0.004751 -0.040665 0.348841 -0.059331 7 H 0.591945 -0.005403 -0.000178 0.000018 -0.000173 -0.009790 8 H -0.005403 0.584713 -0.005406 -0.000189 0.000017 -0.000159 9 H -0.000178 -0.005406 0.601001 -0.005565 -0.000181 0.000005 10 H 0.000018 -0.000189 -0.005565 0.612058 -0.005756 -0.000185 11 H -0.000173 0.000017 -0.000181 -0.005756 0.617859 -0.013993 12 C -0.009790 -0.000159 0.000005 -0.000185 -0.013993 4.891660 13 H 0.007574 -0.000008 0.000000 0.000003 -0.000027 0.360099 14 C 0.000314 0.000002 0.000000 0.000004 0.005875 0.610576 15 H 0.000007 0.000000 0.000000 0.000006 0.004247 -0.028602 16 H -0.000020 0.000000 0.000000 0.000000 -0.000121 -0.014652 13 14 15 16 1 C -0.042041 -0.018326 -0.014183 0.003153 2 C -0.010116 0.007404 0.000004 -0.000152 3 C 0.000363 -0.000349 0.000011 0.000003 4 C -0.000010 0.000032 -0.000006 0.000000 5 C -0.000156 0.000043 0.000077 0.000000 6 C 0.006334 -0.017088 0.004120 0.000181 7 H 0.007574 0.000314 0.000007 -0.000020 8 H -0.000008 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 0.000004 0.000006 0.000000 11 H -0.000027 0.005875 0.004247 -0.000121 12 C 0.360099 0.610576 -0.028602 -0.014652 13 H 0.602942 -0.059003 0.005923 -0.007669 14 C -0.059003 5.100258 0.359490 0.362732 15 H 0.005923 0.359490 0.578612 -0.043287 16 H -0.007669 0.362732 -0.043287 0.553256 Mulliken atomic charges: 1 1 C 0.170457 2 C -0.196238 3 C -0.127796 4 C -0.129608 5 C -0.129071 6 C -0.181066 7 H 0.138811 8 H 0.139151 9 H 0.128048 10 H 0.119569 11 H 0.119324 12 C -0.115570 13 H 0.135794 14 C -0.351961 15 H 0.133581 16 H 0.146575 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.170457 2 C -0.057427 3 C 0.011355 4 C -0.001560 5 C -0.009502 6 C -0.061742 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.020224 13 H 0.000000 14 C -0.071805 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.045539 2 C -0.052058 3 C 0.011480 4 C -0.041830 5 C -0.012856 6 C -0.058948 7 H 0.026180 8 H 0.019388 9 H 0.013833 10 H 0.003200 11 H 0.019593 12 C 0.121848 13 H 0.003449 14 C -0.149959 15 H 0.026066 16 H 0.025075 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045539 2 C -0.025878 3 C 0.030868 4 C -0.027998 5 C -0.009656 6 C -0.039355 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.125297 13 H 0.000000 14 C -0.098818 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.4476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2131 Y= -0.4279 Z= 0.0000 Tot= 0.4780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3501 YY= -41.8996 ZZ= -51.4775 XY= -0.0189 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8923 YY= 3.3427 ZZ= -6.2351 XY= -0.0189 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1820 YYY= -1.9218 ZZZ= 0.0000 XYY= 0.5180 XXY= -1.6836 XXZ= 0.0001 XZZ= 0.6161 YZZ= -0.2944 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -896.1386 YYYY= -309.0675 ZZZZ= -53.4067 XXXY= 3.0521 XXXZ= 0.0024 YYYX= -0.5790 YYYZ= 0.0013 ZZZX= 0.0038 ZZZY= 0.0020 XXYY= -202.2881 XXZZ= -190.6664 YYZZ= -70.0911 XXYZ= 0.0003 YYXZ= 0.0010 ZZXY= 0.0177 N-N= 3.194510174589D+02 E-N=-1.355224879509D+03 KE= 3.065679821997D+02 Exact polarizability: 128.612 -4.749 87.211 -0.001 -0.001 27.476 Approx polarizability: 202.512 -13.628 149.109 -0.001 -0.001 41.356 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036503 0.000078853 0.000000108 2 6 -0.000216344 -0.000163750 -0.000000062 3 6 0.000252855 -0.000035825 -0.000000006 4 6 -0.000072552 0.000007508 0.000000042 5 6 -0.000225705 -0.000239525 -0.000000017 6 6 0.000220631 0.000070134 -0.000000043 7 1 0.000177403 0.000155182 -0.000000008 8 1 -0.000156636 0.000073564 0.000000002 9 1 0.000055796 -0.000094920 -0.000000011 10 1 0.000114010 0.000205599 0.000000004 11 1 -0.000176634 0.000038712 0.000000003 12 6 0.000021767 -0.000317776 0.000000023 13 1 -0.000026501 0.000227781 -0.000000015 14 6 -0.000168940 -0.000039069 0.000000002 15 1 0.000102932 0.000129869 -0.000000017 16 1 0.000061415 -0.000096337 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317776 RMS 0.000122800 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.4510174589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 319.4510174589 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) = -309.648407928 A.U. after 10 cycles Convg = 0.3465D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.10901906D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 5.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 81.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19722 -10.19296 -10.19040 -10.18974 -10.18887 Alpha occ. eigenvalues -- -10.18795 -10.18709 -10.18211 -0.85459 -0.78539 Alpha occ. eigenvalues -- -0.74310 -0.72152 -0.62105 -0.60124 -0.55663 Alpha occ. eigenvalues -- -0.51063 -0.47071 -0.45279 -0.43576 -0.41759 Alpha occ. eigenvalues -- -0.40805 -0.37026 -0.36920 -0.34200 -0.33603 Alpha occ. eigenvalues -- -0.29682 -0.24909 -0.22157 Alpha virt. eigenvalues -- -0.03036 0.00231 0.06292 0.09274 0.11352 Alpha virt. eigenvalues -- 0.12415 0.15862 0.16343 0.17679 0.18229 Alpha virt. eigenvalues -- 0.20644 0.22914 0.27308 0.29648 0.30594 Alpha virt. eigenvalues -- 0.33647 0.35776 0.42061 0.44614 0.51676 Alpha virt. eigenvalues -- 0.52879 0.55222 0.55269 0.56292 0.57398 Alpha virt. eigenvalues -- 0.58634 0.59195 0.59869 0.61621 0.61689 Alpha virt. eigenvalues -- 0.62035 0.63455 0.65328 0.68464 0.69047 Alpha virt. eigenvalues -- 0.72209 0.77604 0.82423 0.83035 0.84007 Alpha virt. eigenvalues -- 0.85257 0.87811 0.88610 0.91175 0.94100 Alpha virt. eigenvalues -- 0.94313 0.96593 0.98572 1.02126 1.04672 Alpha virt. eigenvalues -- 1.06990 1.12971 1.16768 1.17521 1.22036 Alpha virt. eigenvalues -- 1.25551 1.31165 1.31542 1.43264 1.44296 Alpha virt. eigenvalues -- 1.46157 1.46328 1.49407 1.50804 1.50888 Alpha virt. eigenvalues -- 1.52131 1.67990 1.75068 1.79091 1.81507 Alpha virt. eigenvalues -- 1.89711 1.90593 1.94684 1.97468 1.98843 Alpha virt. eigenvalues -- 2.00228 2.05047 2.11790 2.14043 2.15416 Alpha virt. eigenvalues -- 2.17121 2.19504 2.23531 2.26938 2.31248 Alpha virt. eigenvalues -- 2.33210 2.37719 2.50754 2.54336 2.59051 Alpha virt. eigenvalues -- 2.61301 2.64628 2.66094 2.74755 2.75536 Alpha virt. eigenvalues -- 2.77408 2.86782 2.95285 3.15784 3.41866 Alpha virt. eigenvalues -- 4.07626 4.09842 4.11797 4.15136 4.24604 Alpha virt. eigenvalues -- 4.33092 4.43543 4.71592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.581832 0.507935 -0.009684 -0.034198 -0.010699 0.527289 2 C 0.507935 5.056717 0.501569 -0.033420 -0.048057 -0.060335 3 C -0.009684 0.501569 4.880276 0.548692 -0.024758 -0.044221 4 C -0.034198 -0.033420 0.548692 4.858475 0.542443 -0.036097 5 C -0.010699 -0.048057 -0.024758 0.542443 4.867530 0.520861 6 C 0.527289 -0.060335 -0.044221 -0.036097 0.520861 5.014377 7 H -0.045582 0.351512 -0.048397 0.004914 0.000289 0.006488 8 H 0.003434 -0.040695 0.356179 -0.043345 0.004691 0.000788 9 H 0.000680 0.004685 -0.043782 0.359044 -0.041701 0.004706 10 H 0.003094 0.000904 0.004460 -0.042095 0.358836 -0.037624 11 H -0.037680 0.006524 0.000269 0.004796 -0.046847 0.351776 12 C 0.411493 -0.047071 0.006740 0.000360 0.007129 -0.060196 13 H -0.043133 -0.010915 0.000340 -0.000008 -0.000168 0.006528 14 C -0.018097 0.007355 -0.000333 0.000028 0.000062 -0.016474 15 H -0.013866 0.000007 0.000011 -0.000006 0.000085 0.004227 16 H 0.003245 -0.000154 0.000003 0.000000 0.000000 0.000174 7 8 9 10 11 12 1 C -0.045582 0.003434 0.000680 0.003094 -0.037680 0.411493 2 C 0.351512 -0.040695 0.004685 0.000904 0.006524 -0.047071 3 C -0.048397 0.356179 -0.043782 0.004460 0.000269 0.006740 4 C 0.004914 -0.043345 0.359044 -0.042095 0.004796 0.000360 5 C 0.000289 0.004691 -0.041701 0.358836 -0.046847 0.007129 6 C 0.006488 0.000788 0.004706 -0.037624 0.351776 -0.060196 7 H 0.621602 -0.005849 -0.000182 0.000018 -0.000174 -0.010799 8 H -0.005849 0.609310 -0.005568 -0.000188 0.000017 -0.000164 9 H -0.000182 -0.005568 0.595697 -0.005290 -0.000177 0.000005 10 H 0.000018 -0.000188 -0.005290 0.582545 -0.005328 -0.000178 11 H -0.000174 0.000017 -0.000177 -0.005328 0.594949 -0.013429 12 C -0.010799 -0.000164 0.000005 -0.000178 -0.013429 4.901152 13 H 0.008215 -0.000009 0.000000 0.000003 -0.000017 0.356331 14 C 0.000285 0.000002 0.000000 0.000004 0.005740 0.611494 15 H 0.000007 0.000000 0.000000 0.000005 0.004175 -0.027710 16 H -0.000020 0.000000 0.000000 0.000000 -0.000115 -0.017117 13 14 15 16 1 C -0.043133 -0.018097 -0.013866 0.003245 2 C -0.010915 0.007355 0.000007 -0.000154 3 C 0.000340 -0.000333 0.000011 0.000003 4 C -0.000008 0.000028 -0.000006 0.000000 5 C -0.000168 0.000062 0.000085 0.000000 6 C 0.006528 -0.016474 0.004227 0.000174 7 H 0.008215 0.000285 0.000007 -0.000020 8 H -0.000009 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 0.000004 0.000005 0.000000 11 H -0.000017 0.005740 0.004175 -0.000115 12 C 0.356331 0.611494 -0.027710 -0.017117 13 H 0.627690 -0.060983 0.005903 -0.007975 14 C -0.060983 5.093491 0.362912 0.362727 15 H 0.005903 0.362912 0.555623 -0.041498 16 H -0.007975 0.362727 -0.041498 0.558581 Mulliken atomic charges: 1 1 C 0.173937 2 C -0.196559 3 C -0.127362 4 C -0.129583 5 C -0.129695 6 C -0.182267 7 H 0.117673 8 H 0.121397 9 H 0.131883 10 H 0.140836 11 H 0.135521 12 C -0.118039 13 H 0.118197 14 C -0.348213 15 H 0.150124 16 H 0.142150 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.173937 2 C -0.078886 3 C -0.005965 4 C 0.002300 5 C 0.011141 6 C -0.046746 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000158 13 H 0.000000 14 C -0.055939 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.044111 2 C -0.051358 3 C 0.005650 4 C -0.042265 5 C -0.007284 6 C -0.057870 7 H 0.010691 8 H 0.004613 9 H 0.017052 10 H 0.020555 11 H 0.030149 12 C 0.118389 13 H -0.009715 14 C -0.143368 15 H 0.038280 16 H 0.022369 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044111 2 C -0.040667 3 C 0.010263 4 C -0.025213 5 C 0.013271 6 C -0.027721 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.108675 13 H 0.000000 14 C -0.082719 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.3306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1674 Y= 0.4100 Z= 0.0000 Tot= 0.4429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1780 YY= -41.9149 ZZ= -51.4769 XY= 0.1060 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0119 YY= 3.2750 ZZ= -6.2870 XY= 0.1060 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4795 YYY= 2.4691 ZZZ= 0.0000 XYY= 0.5141 XXY= 1.4707 XXZ= 0.0000 XZZ= 0.5692 YZZ= 0.1671 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.9841 YYYY= -309.0788 ZZZZ= -53.4048 XXXY= 2.6523 XXXZ= 0.0024 YYYX= 1.0680 YYYZ= 0.0012 ZZZX= 0.0038 ZZZY= 0.0020 XXYY= -201.9760 XXZZ= -190.4762 YYZZ= -70.1000 XXYZ= 0.0003 YYXZ= 0.0010 ZZXY= 0.1388 N-N= 3.194510174589D+02 E-N=-1.355235540219D+03 KE= 3.065683456332D+02 Exact polarizability: 128.639 -4.780 87.242 -0.001 -0.001 27.477 Approx polarizability: 202.539 -13.590 149.109 -0.001 -0.001 41.359 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002222 -0.000302597 0.000000115 2 6 0.000113104 0.000230219 -0.000000076 3 6 -0.000174072 0.000217398 -0.000000014 4 6 0.000062170 -0.000206015 0.000000038 5 6 0.000025126 0.000279714 -0.000000032 6 6 -0.000104015 0.000128389 -0.000000050 7 1 -0.000132842 -0.000177835 0.000000004 8 1 0.000174597 -0.000114190 0.000000009 9 1 -0.000059544 0.000114243 -0.000000008 10 1 -0.000091437 -0.000181016 0.000000018 11 1 0.000189153 -0.000065470 0.000000008 12 6 0.000059869 0.000280113 0.000000019 13 1 -0.000004875 -0.000231130 -0.000000012 14 6 0.000097718 0.000198085 0.000000000 15 1 -0.000106038 -0.000212704 -0.000000016 16 1 -0.000046692 0.000042795 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302597 RMS 0.000130924 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.4510174589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 319.4510174589 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) = -309.648307906 A.U. after 7 cycles Convg = 0.8525D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.10915030D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. Inv2: IOpt= 1 Iter= 1 AM= 9.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 81.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19713 -10.19242 -10.18982 -10.18945 -10.18901 Alpha occ. eigenvalues -- -10.18857 -10.18839 -10.18219 -0.85469 -0.78530 Alpha occ. eigenvalues -- -0.74329 -0.72157 -0.62120 -0.60137 -0.55657 Alpha occ. eigenvalues -- -0.51085 -0.47074 -0.45272 -0.43606 -0.41781 Alpha occ. eigenvalues -- -0.40815 -0.37032 -0.36908 -0.34203 -0.33621 Alpha occ. eigenvalues -- -0.29676 -0.24929 -0.22167 Alpha virt. eigenvalues -- -0.03053 0.00214 0.06301 0.09330 0.11331 Alpha virt. eigenvalues -- 0.12379 0.15876 0.16417 0.17667 0.18200 Alpha virt. eigenvalues -- 0.20845 0.22624 0.27292 0.29683 0.30538 Alpha virt. eigenvalues -- 0.33631 0.35782 0.41982 0.44615 0.51667 Alpha virt. eigenvalues -- 0.52898 0.55205 0.55266 0.56281 0.57381 Alpha virt. eigenvalues -- 0.58647 0.59214 0.59857 0.61543 0.61740 Alpha virt. eigenvalues -- 0.61963 0.63516 0.65299 0.68387 0.69008 Alpha virt. eigenvalues -- 0.72287 0.77590 0.82295 0.83238 0.83980 Alpha virt. eigenvalues -- 0.85198 0.87925 0.88603 0.91156 0.93981 Alpha virt. eigenvalues -- 0.94386 0.96469 0.98667 1.02024 1.04678 Alpha virt. eigenvalues -- 1.06995 1.12955 1.16776 1.17524 1.21956 Alpha virt. eigenvalues -- 1.25534 1.31258 1.31558 1.43246 1.44296 Alpha virt. eigenvalues -- 1.46122 1.46335 1.49390 1.50779 1.50875 Alpha virt. eigenvalues -- 1.52122 1.67979 1.75067 1.79093 1.81502 Alpha virt. eigenvalues -- 1.89695 1.90566 1.94713 1.97441 1.98864 Alpha virt. eigenvalues -- 2.00216 2.05035 2.11801 2.14023 2.15388 Alpha virt. eigenvalues -- 2.17096 2.19463 2.23509 2.26944 2.31231 Alpha virt. eigenvalues -- 2.33197 2.37789 2.50771 2.54291 2.59011 Alpha virt. eigenvalues -- 2.61301 2.64624 2.66076 2.74739 2.75523 Alpha virt. eigenvalues -- 2.77397 2.86781 2.95289 3.15788 3.41850 Alpha virt. eigenvalues -- 4.07623 4.09842 4.11780 4.15109 4.24608 Alpha virt. eigenvalues -- 4.33075 4.43540 4.71587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582687 0.507391 -0.009944 -0.034125 -0.010651 0.527637 2 C 0.507391 5.053053 0.501531 -0.033635 -0.048156 -0.060367 3 C -0.009944 0.501531 4.876545 0.548790 -0.024707 -0.044012 4 C -0.034125 -0.033635 0.548790 4.859246 0.542330 -0.035892 5 C -0.010651 -0.048156 -0.024707 0.542330 4.871810 0.520956 6 C 0.527637 -0.060367 -0.044012 -0.035892 0.520956 5.016059 7 H -0.045238 0.353597 -0.046590 0.004800 0.000332 0.006293 8 H 0.003336 -0.039043 0.357494 -0.042937 0.004605 0.000807 9 H 0.000674 0.004703 -0.042980 0.358771 -0.042942 0.004729 10 H 0.003203 0.000883 0.004557 -0.043017 0.357440 -0.039122 11 H -0.037542 0.006677 0.000233 0.004885 -0.048668 0.350379 12 C 0.412011 -0.046899 0.006681 0.000373 0.007120 -0.059770 13 H -0.042589 -0.010505 0.000351 -0.000009 -0.000162 0.006430 14 C -0.018222 0.007378 -0.000341 0.000030 0.000052 -0.016778 15 H -0.014021 0.000006 0.000011 -0.000006 0.000081 0.004174 16 H 0.003198 -0.000153 0.000003 0.000000 0.000000 0.000178 7 8 9 10 11 12 1 C -0.045238 0.003336 0.000674 0.003203 -0.037542 0.412011 2 C 0.353597 -0.039043 0.004703 0.000883 0.006677 -0.046899 3 C -0.046590 0.357494 -0.042980 0.004557 0.000233 0.006681 4 C 0.004800 -0.042937 0.358771 -0.043017 0.004885 0.000373 5 C 0.000332 0.004605 -0.042942 0.357440 -0.048668 0.007120 6 C 0.006293 0.000807 0.004729 -0.039122 0.350379 -0.059770 7 H 0.606556 -0.005621 -0.000180 0.000018 -0.000174 -0.010281 8 H -0.005621 0.596864 -0.005486 -0.000189 0.000017 -0.000161 9 H -0.000180 -0.005486 0.598348 -0.005426 -0.000179 0.000005 10 H 0.000018 -0.000189 -0.005426 0.597087 -0.005538 -0.000182 11 H -0.000174 0.000017 -0.000179 -0.005538 0.606280 -0.013707 12 C -0.010281 -0.000161 0.000005 -0.000182 -0.013707 4.896339 13 H 0.007888 -0.000009 0.000000 0.000003 -0.000022 0.358305 14 C 0.000300 0.000002 0.000000 0.000004 0.005807 0.611053 15 H 0.000007 0.000000 0.000000 0.000006 0.004211 -0.028157 16 H -0.000020 0.000000 0.000000 0.000000 -0.000118 -0.015882 13 14 15 16 1 C -0.042589 -0.018222 -0.014021 0.003198 2 C -0.010505 0.007378 0.000006 -0.000153 3 C 0.000351 -0.000341 0.000011 0.000003 4 C -0.000009 0.000030 -0.000006 0.000000 5 C -0.000162 0.000052 0.000081 0.000000 6 C 0.006430 -0.016778 0.004174 0.000178 7 H 0.007888 0.000300 0.000007 -0.000020 8 H -0.000009 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 0.000004 0.000006 0.000000 11 H -0.000022 0.005807 0.004211 -0.000118 12 C 0.358305 0.611053 -0.028157 -0.015882 13 H 0.615165 -0.059982 0.005913 -0.007819 14 C -0.059982 5.096814 0.361287 0.362726 15 H 0.005913 0.361287 0.566985 -0.042387 16 H -0.007819 0.362726 -0.042387 0.555916 Mulliken atomic charges: 1 1 C 0.172194 2 C -0.196461 3 C -0.127623 4 C -0.129606 5 C -0.129442 6 C -0.181701 7 H 0.128313 8 H 0.130320 9 H 0.129962 10 H 0.130272 11 H 0.127460 12 C -0.116848 13 H 0.127042 14 C -0.350130 15 H 0.141890 16 H 0.144359 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.172194 2 C -0.068148 3 C 0.002697 4 C 0.000355 5 C 0.000830 6 C -0.054241 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.010194 13 H 0.000000 14 C -0.063881 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.044827 2 C -0.051739 3 C 0.008537 4 C -0.042056 5 C -0.010118 6 C -0.058421 7 H 0.018475 8 H 0.012033 9 H 0.015437 10 H 0.011927 11 H 0.024887 12 C 0.120098 13 H -0.003106 14 C -0.146692 15 H 0.032198 16 H 0.023714 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044827 2 C -0.033264 3 C 0.020570 4 C -0.026619 5 C 0.001809 6 C -0.033534 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.116992 13 H 0.000000 14 C -0.090780 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.3864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1903 Y= -0.0090 Z= -0.1320 Tot= 0.2317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2637 YY= -41.9039 ZZ= -51.4772 XY= 0.0435 XZ= 0.0013 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9512 YY= 3.3110 ZZ= -6.2623 XY= 0.0435 XZ= 0.0013 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8328 YYY= 0.2733 ZZZ= -0.1588 XYY= 0.5167 XXY= -0.1063 XXZ= -0.5023 XZZ= 0.5927 YZZ= -0.0637 YYZ= -0.1817 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.0591 YYYY= -309.0361 ZZZZ= -53.4059 XXXY= 2.8490 XXXZ= 0.3168 YYYX= 0.2469 YYYZ= -0.0026 ZZZX= 0.0043 ZZZY= 0.0019 XXYY= -202.1174 XXZZ= -190.5713 YYZZ= -70.0938 XXYZ= -0.0365 YYXZ= -0.0821 ZZXY= 0.0782 N-N= 3.194510174589D+02 E-N=-1.355230510089D+03 KE= 3.065681486596D+02 Exact polarizability: 128.626 -4.765 87.222 0.001 -0.001 27.477 Approx polarizability: 202.530 -13.609 149.099 0.002 -0.003 41.358 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017684 -0.000110012 -0.000133729 2 6 -0.000048584 0.000033022 0.000260294 3 6 0.000035654 0.000088769 0.000203081 4 6 -0.000007476 -0.000098392 0.000214633 5 6 -0.000101568 0.000021356 0.000203132 6 6 0.000061371 0.000099077 0.000230770 7 1 0.000025602 0.000003984 -0.000207236 8 1 0.000003895 -0.000009724 -0.000210601 9 1 -0.000002068 0.000008662 -0.000213803 10 1 0.000007320 -0.000003950 -0.000209449 11 1 0.000009599 -0.000022244 -0.000199008 12 6 0.000040076 -0.000025241 0.000203904 13 1 -0.000013310 0.000010345 -0.000198174 14 6 -0.000034984 0.000084562 0.000564884 15 1 -0.000001237 -0.000053132 -0.000254863 16 1 0.000008025 -0.000027081 -0.000253835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564884 RMS 0.000150584 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.4510174589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 319.4510174589 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) = -309.648307904 A.U. after 7 cycles Convg = 0.8743D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.10915031D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. Inv2: IOpt= 1 Iter= 1 AM= 6.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 81.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19713 -10.19242 -10.18982 -10.18945 -10.18901 Alpha occ. eigenvalues -- -10.18857 -10.18839 -10.18219 -0.85469 -0.78530 Alpha occ. eigenvalues -- -0.74329 -0.72157 -0.62120 -0.60137 -0.55657 Alpha occ. eigenvalues -- -0.51085 -0.47074 -0.45272 -0.43606 -0.41781 Alpha occ. eigenvalues -- -0.40815 -0.37032 -0.36908 -0.34203 -0.33621 Alpha occ. eigenvalues -- -0.29676 -0.24929 -0.22167 Alpha virt. eigenvalues -- -0.03053 0.00214 0.06301 0.09330 0.11331 Alpha virt. eigenvalues -- 0.12379 0.15876 0.16417 0.17667 0.18200 Alpha virt. eigenvalues -- 0.20845 0.22624 0.27292 0.29683 0.30538 Alpha virt. eigenvalues -- 0.33631 0.35782 0.41982 0.44615 0.51667 Alpha virt. eigenvalues -- 0.52898 0.55205 0.55266 0.56281 0.57381 Alpha virt. eigenvalues -- 0.58647 0.59214 0.59857 0.61543 0.61740 Alpha virt. eigenvalues -- 0.61963 0.63516 0.65299 0.68387 0.69009 Alpha virt. eigenvalues -- 0.72287 0.77590 0.82295 0.83238 0.83980 Alpha virt. eigenvalues -- 0.85198 0.87925 0.88603 0.91156 0.93981 Alpha virt. eigenvalues -- 0.94386 0.96469 0.98667 1.02024 1.04678 Alpha virt. eigenvalues -- 1.06995 1.12955 1.16776 1.17524 1.21956 Alpha virt. eigenvalues -- 1.25534 1.31258 1.31558 1.43246 1.44296 Alpha virt. eigenvalues -- 1.46122 1.46335 1.49390 1.50779 1.50875 Alpha virt. eigenvalues -- 1.52122 1.67979 1.75067 1.79093 1.81502 Alpha virt. eigenvalues -- 1.89695 1.90566 1.94713 1.97441 1.98864 Alpha virt. eigenvalues -- 2.00216 2.05035 2.11801 2.14023 2.15388 Alpha virt. eigenvalues -- 2.17096 2.19463 2.23509 2.26944 2.31231 Alpha virt. eigenvalues -- 2.33197 2.37789 2.50771 2.54291 2.59011 Alpha virt. eigenvalues -- 2.61301 2.64624 2.66076 2.74739 2.75523 Alpha virt. eigenvalues -- 2.77397 2.86781 2.95289 3.15788 3.41850 Alpha virt. eigenvalues -- 4.07623 4.09842 4.11780 4.15109 4.24608 Alpha virt. eigenvalues -- 4.33075 4.43540 4.71587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582687 0.507391 -0.009944 -0.034125 -0.010651 0.527637 2 C 0.507391 5.053053 0.501531 -0.033635 -0.048156 -0.060367 3 C -0.009944 0.501531 4.876545 0.548790 -0.024707 -0.044012 4 C -0.034125 -0.033635 0.548790 4.859247 0.542330 -0.035892 5 C -0.010651 -0.048156 -0.024707 0.542330 4.871811 0.520956 6 C 0.527637 -0.060367 -0.044012 -0.035892 0.520956 5.016060 7 H -0.045238 0.353597 -0.046590 0.004800 0.000332 0.006293 8 H 0.003336 -0.039043 0.357494 -0.042937 0.004605 0.000807 9 H 0.000674 0.004703 -0.042980 0.358771 -0.042942 0.004729 10 H 0.003203 0.000883 0.004557 -0.043017 0.357440 -0.039122 11 H -0.037542 0.006677 0.000233 0.004885 -0.048668 0.350379 12 C 0.412011 -0.046899 0.006681 0.000373 0.007120 -0.059770 13 H -0.042589 -0.010505 0.000351 -0.000009 -0.000162 0.006430 14 C -0.018222 0.007378 -0.000341 0.000030 0.000052 -0.016778 15 H -0.014021 0.000006 0.000011 -0.000006 0.000081 0.004174 16 H 0.003198 -0.000153 0.000003 0.000000 0.000000 0.000178 7 8 9 10 11 12 1 C -0.045238 0.003336 0.000674 0.003203 -0.037542 0.412011 2 C 0.353597 -0.039043 0.004703 0.000883 0.006677 -0.046899 3 C -0.046590 0.357494 -0.042980 0.004557 0.000233 0.006681 4 C 0.004800 -0.042937 0.358771 -0.043017 0.004885 0.000373 5 C 0.000332 0.004605 -0.042942 0.357440 -0.048668 0.007120 6 C 0.006293 0.000807 0.004729 -0.039122 0.350379 -0.059770 7 H 0.606556 -0.005621 -0.000180 0.000018 -0.000174 -0.010281 8 H -0.005621 0.596864 -0.005486 -0.000189 0.000017 -0.000161 9 H -0.000180 -0.005486 0.598348 -0.005426 -0.000179 0.000005 10 H 0.000018 -0.000189 -0.005426 0.597088 -0.005538 -0.000182 11 H -0.000174 0.000017 -0.000179 -0.005538 0.606280 -0.013707 12 C -0.010281 -0.000161 0.000005 -0.000182 -0.013707 4.896339 13 H 0.007888 -0.000009 0.000000 0.000003 -0.000022 0.358305 14 C 0.000300 0.000002 0.000000 0.000004 0.005807 0.611053 15 H 0.000007 0.000000 0.000000 0.000006 0.004211 -0.028157 16 H -0.000020 0.000000 0.000000 0.000000 -0.000118 -0.015882 13 14 15 16 1 C -0.042589 -0.018222 -0.014021 0.003198 2 C -0.010505 0.007378 0.000006 -0.000153 3 C 0.000351 -0.000341 0.000011 0.000003 4 C -0.000009 0.000030 -0.000006 0.000000 5 C -0.000162 0.000052 0.000081 0.000000 6 C 0.006430 -0.016778 0.004174 0.000178 7 H 0.007888 0.000300 0.000007 -0.000020 8 H -0.000009 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 0.000004 0.000006 0.000000 11 H -0.000022 0.005807 0.004211 -0.000118 12 C 0.358305 0.611053 -0.028157 -0.015882 13 H 0.615165 -0.059982 0.005913 -0.007819 14 C -0.059982 5.096814 0.361287 0.362726 15 H 0.005913 0.361287 0.566985 -0.042387 16 H -0.007819 0.362726 -0.042387 0.555916 Mulliken atomic charges: 1 1 C 0.172194 2 C -0.196461 3 C -0.127623 4 C -0.129606 5 C -0.129442 6 C -0.181701 7 H 0.128313 8 H 0.130320 9 H 0.129961 10 H 0.130272 11 H 0.127460 12 C -0.116848 13 H 0.127042 14 C -0.350130 15 H 0.141890 16 H 0.144359 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.172194 2 C -0.068148 3 C 0.002698 4 C 0.000355 5 C 0.000830 6 C -0.054242 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.010194 13 H 0.000000 14 C -0.063881 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.044828 2 C -0.051739 3 C 0.008537 4 C -0.042057 5 C -0.010118 6 C -0.058421 7 H 0.018475 8 H 0.012033 9 H 0.015437 10 H 0.011927 11 H 0.024887 12 C 0.120097 13 H -0.003106 14 C -0.146692 15 H 0.032198 16 H 0.023714 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044828 2 C -0.033264 3 C 0.020570 4 C -0.026619 5 C 0.001808 6 C -0.033534 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.116991 13 H 0.000000 14 C -0.090779 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.3863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1903 Y= -0.0090 Z= 0.1320 Tot= 0.2317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2637 YY= -41.9039 ZZ= -51.4772 XY= 0.0435 XZ= -0.0014 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9512 YY= 3.3110 ZZ= -6.2623 XY= 0.0435 XZ= -0.0014 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8327 YYY= 0.2733 ZZZ= 0.1588 XYY= 0.5167 XXY= -0.1063 XXZ= 0.5024 XZZ= 0.5927 YZZ= -0.0637 YYZ= 0.1816 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.0589 YYYY= -309.0361 ZZZZ= -53.4059 XXXY= 2.8490 XXXZ= -0.3121 YYYX= 0.2468 YYYZ= 0.0051 ZZZX= 0.0034 ZZZY= 0.0021 XXYY= -202.1174 XXZZ= -190.5713 YYZZ= -70.0938 XXYZ= 0.0371 YYXZ= 0.0841 ZZXY= 0.0782 N-N= 3.194510174589D+02 E-N=-1.355230510093D+03 KE= 3.065681486430D+02 Exact polarizability: 128.626 -4.765 87.222 -0.002 0.000 27.477 Approx polarizability: 202.530 -13.609 149.099 -0.004 0.001 41.358 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017686 -0.000110022 0.000133952 2 6 -0.000048588 0.000033024 -0.000260430 3 6 0.000035637 0.000088757 -0.000203100 4 6 -0.000007473 -0.000098408 -0.000214554 5 6 -0.000101570 0.000021347 -0.000203181 6 6 0.000061363 0.000099058 -0.000230863 7 1 0.000025610 0.000004002 0.000207232 8 1 0.000003893 -0.000009713 0.000210612 9 1 -0.000002060 0.000008669 0.000213784 10 1 0.000007327 -0.000003932 0.000209471 11 1 0.000009596 -0.000022234 0.000199019 12 6 0.000040078 -0.000025252 -0.000203863 13 1 -0.000013309 0.000010354 0.000198147 14 6 -0.000034984 0.000084556 -0.000564881 15 1 -0.000001234 -0.000053127 0.000254830 16 1 0.000008028 -0.000027079 0.000253826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564881 RMS 0.000150593 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= 1.8467298368D-03 Isotropic polarizability= 81.12 Bohr**3. 1 2 3 1 0.128650D+03 2 -0.476358D+01 0.872234D+02 3 -0.704011D-03 -0.699874D-03 0.274767D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.3358057167D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 5.5754940052D-03 Max difference in off-diagonal hyperpolarizabilities= 3.9702456834D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.567290D+02 K= 2 block: 1 2 1 -0.725317D+01 2 0.813326D+01 -0.829951D+01 K= 3 block: 1 2 3 1 0.824113D-03 2 -0.469185D-03 -0.353843D-04 3 0.837841D+00 -0.298732D+00 -0.315042D-04 Full mass-weighted force constant matrix: Low frequencies --- -6.0895 -1.9933 0.0003 0.0007 0.0010 11.2392 Low frequencies --- 43.7228 208.1624 237.1712 Diagonal vibrational polarizability: 1.1959740 0.4341461 5.9158047 Diagonal vibrational hyperpolarizability: 30.0890455 2.4040372 -0.0012262 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 -- 43.6889 208.1618 237.1712 Red. masses -- 2.3741 2.3636 3.1371 Frc consts -- 0.0027 0.0603 0.1040 IR Inten -- 0.0011 1.3839 0.4527 Raman Activ -- 1.8962 2.2325 4.2345 Depolar (P) -- 0.7500 0.7500 0.4839 Depolar (U) -- 0.8571 0.8571 0.6522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.16 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.16 -0.07 0.10 0.00 3 6 0.00 0.00 0.10 0.00 0.00 0.00 -0.06 -0.04 0.00 4 6 0.00 0.00 0.09 0.00 0.00 -0.17 0.06 -0.08 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.14 -0.01 0.00 6 6 0.00 0.00 -0.13 0.00 0.00 0.15 0.10 0.13 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.21 -0.16 0.14 0.00 8 1 0.00 0.00 0.18 0.00 0.00 -0.05 -0.14 -0.11 0.00 9 1 0.00 0.00 0.16 0.00 0.00 -0.38 0.07 -0.17 0.00 10 1 0.00 0.00 -0.06 0.00 0.00 -0.10 0.24 -0.04 0.00 11 1 0.00 0.00 -0.26 0.00 0.00 0.17 0.17 0.19 0.00 12 6 0.00 0.00 -0.16 0.00 0.00 -0.15 0.03 0.02 0.00 13 1 0.00 0.00 -0.53 0.00 0.00 -0.58 0.23 -0.02 0.00 14 6 0.00 0.00 0.23 0.00 0.00 -0.04 -0.19 -0.23 0.00 15 1 0.00 0.00 0.66 0.00 0.00 0.40 -0.46 -0.19 0.00 16 1 0.00 0.00 0.14 0.00 0.00 -0.39 -0.09 -0.51 0.00 4 5 6 A A A Frequencies -- 413.6954 449.0053 449.3379 Red. masses -- 2.9172 4.4232 2.4080 Frc consts -- 0.2942 0.5254 0.2864 IR Inten -- 0.2297 0.0811 4.7275 Raman Activ -- 0.1418 7.1986 3.1407 Depolar (P) -- 0.7500 0.2855 0.7500 Depolar (U) -- 0.8571 0.4442 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.04 -0.12 0.00 0.00 0.00 0.23 2 6 0.00 0.00 0.20 0.13 -0.04 0.00 0.00 0.00 -0.09 3 6 0.00 0.00 -0.22 0.16 0.07 0.00 0.00 0.00 -0.08 4 6 0.00 0.00 0.02 0.19 0.07 0.00 0.00 0.00 0.17 5 6 0.00 0.00 0.20 0.06 -0.05 0.00 0.00 0.00 -0.13 6 6 0.00 0.00 -0.21 0.07 -0.17 0.00 0.00 0.00 -0.03 7 1 0.00 0.00 0.40 0.30 -0.10 0.00 0.00 0.00 -0.33 8 1 0.00 0.00 -0.48 0.17 0.07 0.00 0.00 0.00 -0.24 9 1 0.00 0.00 0.02 0.18 0.12 0.00 0.00 0.00 0.31 10 1 0.00 0.00 0.38 -0.08 0.00 0.00 0.00 0.00 -0.37 11 1 0.00 0.00 -0.52 0.07 -0.16 0.00 0.00 0.00 -0.25 12 6 0.00 0.00 0.01 -0.21 0.14 0.00 0.00 0.00 0.08 13 1 0.00 0.00 -0.04 -0.30 0.16 0.00 0.00 0.00 -0.25 14 6 0.00 0.00 -0.01 -0.31 0.08 0.00 0.00 0.00 -0.04 15 1 0.00 0.00 0.08 -0.52 0.11 0.00 0.00 0.00 0.31 16 1 0.00 0.00 -0.11 -0.26 -0.10 0.00 0.00 0.00 -0.51 7 8 9 A A A Frequencies -- 561.1786 634.6436 655.4085 Red. masses -- 3.2374 6.4144 2.1419 Frc consts -- 0.6007 1.5222 0.5421 IR Inten -- 5.0580 0.0208 0.0013 Raman Activ -- 1.5836 5.9246 7.1514 Depolar (P) -- 0.3487 0.7355 0.7500 Depolar (U) -- 0.5171 0.8476 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.03 0.00 -0.02 0.13 0.00 0.00 0.00 0.02 2 6 -0.04 0.17 0.00 0.20 0.24 0.00 0.00 0.00 0.12 3 6 -0.01 0.09 0.00 0.30 -0.20 0.00 0.00 0.00 -0.12 4 6 0.17 0.01 0.00 0.02 -0.14 0.00 0.00 0.00 0.14 5 6 0.09 -0.07 0.00 -0.22 -0.28 0.00 0.00 0.00 -0.11 6 6 0.03 0.00 0.00 -0.27 0.16 0.00 0.00 0.00 0.10 7 1 0.04 0.14 0.00 0.05 0.29 0.00 0.00 0.00 0.01 8 1 -0.16 -0.03 0.00 0.18 -0.30 0.00 0.00 0.00 -0.36 9 1 0.18 -0.03 0.00 -0.05 0.29 0.00 0.00 0.00 0.14 10 1 0.03 -0.04 0.00 -0.06 -0.34 0.00 0.00 0.00 -0.32 11 1 0.20 0.14 0.00 -0.14 0.26 0.00 0.00 0.00 0.03 12 6 -0.17 -0.25 0.00 0.00 0.04 0.00 0.00 0.00 -0.18 13 1 -0.14 -0.25 0.00 0.02 0.03 0.00 0.00 0.00 0.19 14 6 0.04 -0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.03 15 1 0.57 -0.08 0.00 -0.06 0.04 0.00 0.00 0.00 -0.38 16 1 -0.12 0.48 0.00 -0.01 0.00 0.00 0.00 0.00 0.68 10 11 12 A A A Frequencies -- 713.9281 789.9077 800.3795 Red. masses -- 1.3828 3.9060 2.0353 Frc consts -- 0.4152 1.4359 0.7682 IR Inten -- 28.8694 0.1714 29.3093 Raman Activ -- 3.8081 6.4783 0.8519 Depolar (P) -- 0.7500 0.2559 0.7500 Depolar (U) -- 0.8571 0.4075 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.06 -0.01 0.00 0.00 0.00 0.23 2 6 0.00 0.00 -0.04 -0.10 0.13 0.00 0.00 0.00 -0.06 3 6 0.00 0.00 0.11 -0.13 0.18 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.03 0.16 0.03 0.00 0.00 0.00 -0.12 5 6 0.00 0.00 0.10 -0.08 -0.22 0.00 0.00 0.00 0.01 6 6 0.00 0.00 -0.03 -0.04 -0.20 0.00 0.00 0.00 -0.09 7 1 0.00 0.00 -0.48 0.00 0.10 0.00 0.00 0.00 -0.09 8 1 0.00 0.00 -0.28 -0.34 0.01 0.00 0.00 0.00 0.44 9 1 0.00 0.00 -0.54 0.16 0.04 0.00 0.00 0.00 0.53 10 1 0.00 0.00 -0.29 -0.36 -0.12 0.00 0.00 0.00 0.48 11 1 0.00 0.00 -0.46 0.02 -0.15 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.05 0.18 0.13 0.00 0.00 0.00 -0.11 13 1 0.00 0.00 0.11 0.16 0.13 0.00 0.00 0.00 0.06 14 6 0.00 0.00 0.00 0.12 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.11 -0.31 0.04 0.00 0.00 0.00 -0.18 16 1 0.00 0.00 0.21 0.27 -0.45 0.00 0.00 0.00 0.40 13 14 15 A A A Frequencies -- 854.6724 922.3361 926.3247 Red. masses -- 1.2577 1.3748 1.4466 Frc consts -- 0.5413 0.6891 0.7314 IR Inten -- 0.2884 37.3376 2.4371 Raman Activ -- 6.4073 2.2419 3.4901 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.09 2 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.10 3 6 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.10 5 6 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.10 7 1 0.00 0.00 0.50 0.00 0.00 0.04 0.00 0.00 0.56 8 1 0.00 0.00 0.49 0.00 0.00 -0.05 0.00 0.00 0.03 9 1 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.60 10 1 0.00 0.00 -0.44 0.00 0.00 0.05 0.00 0.00 -0.04 11 1 0.00 0.00 -0.54 0.00 0.00 0.02 0.00 0.00 0.51 12 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 13 1 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.08 14 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 0.01 15 1 0.00 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 -0.10 16 1 0.00 0.00 0.06 0.00 0.00 0.67 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 964.2876 992.5865 1016.2741 Red. masses -- 1.3499 1.2487 5.9702 Frc consts -- 0.7395 0.7249 3.6330 IR Inten -- 0.0174 0.0676 0.0210 Raman Activ -- 0.1493 0.3802 32.6000 Depolar (P) -- 0.7500 0.7500 0.1245 Depolar (U) -- 0.8571 0.8571 0.2214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 -0.04 0.12 0.37 0.00 3 6 0.00 0.00 0.09 0.00 0.00 0.08 0.03 -0.07 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.08 -0.35 -0.06 0.00 5 6 0.00 0.00 -0.09 0.00 0.00 0.08 0.02 0.07 0.00 6 6 0.00 0.00 0.08 0.00 0.00 -0.04 0.23 -0.33 0.00 7 1 0.00 0.00 0.46 0.00 0.00 0.29 0.03 0.42 0.00 8 1 0.00 0.00 -0.50 0.00 0.00 -0.52 -0.02 -0.10 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.53 -0.36 -0.05 0.00 10 1 0.00 0.00 0.55 0.00 0.00 -0.50 -0.06 0.08 0.00 11 1 0.00 0.00 -0.45 0.00 0.00 0.26 0.13 -0.42 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.15 0.11 -0.01 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 15 1 0.00 0.00 -0.06 0.00 0.00 -0.07 0.07 -0.02 0.00 16 1 0.00 0.00 -0.02 0.00 0.00 0.06 -0.04 0.06 0.00 19 20 21 A A A Frequencies -- 1037.8111 1047.3510 1066.0977 Red. masses -- 1.1214 1.9323 1.7336 Frc consts -- 0.7116 1.2488 1.1609 IR Inten -- 13.9352 5.1544 0.1759 Raman Activ -- 2.1708 9.0843 6.4652 Depolar (P) -- 0.7500 0.1284 0.1636 Depolar (U) -- 0.8571 0.2276 0.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.07 0.05 0.00 0.03 0.04 0.00 2 6 0.00 0.00 0.02 0.02 -0.06 0.00 -0.07 -0.01 0.00 3 6 0.00 0.00 -0.01 -0.04 0.11 0.00 0.04 -0.13 0.00 4 6 0.00 0.00 0.01 -0.08 0.02 0.00 0.12 0.05 0.00 5 6 0.00 0.00 -0.01 -0.03 -0.17 0.00 -0.04 0.09 0.00 6 6 0.00 0.00 0.01 0.05 0.00 0.00 -0.01 -0.07 0.00 7 1 0.00 0.00 -0.10 0.11 -0.10 0.00 -0.36 0.10 0.00 8 1 0.00 0.00 0.07 0.15 0.28 0.00 -0.14 -0.28 0.00 9 1 0.00 0.00 -0.05 -0.11 0.13 0.00 0.11 0.16 0.00 10 1 0.00 0.00 0.07 0.05 -0.21 0.00 -0.41 0.23 0.00 11 1 0.00 0.00 -0.09 0.21 0.12 0.00 -0.17 -0.20 0.00 12 6 0.00 0.00 0.10 0.03 0.07 0.00 0.04 0.06 0.00 13 1 0.00 0.00 -0.82 0.38 -0.01 0.00 0.32 0.00 0.00 14 6 0.00 0.00 -0.01 -0.10 -0.06 0.00 -0.06 -0.05 0.00 15 1 0.00 0.00 -0.44 0.45 -0.12 0.00 0.34 -0.10 0.00 16 1 0.00 0.00 0.30 -0.28 0.47 0.00 -0.19 0.34 0.00 22 23 24 A A A Frequencies -- 1121.6158 1193.2254 1218.1172 Red. masses -- 1.5868 1.1004 1.1504 Frc consts -- 1.1761 0.9231 1.0057 IR Inten -- 3.5695 0.1309 0.0544 Raman Activ -- 1.9330 9.5512 17.3857 Depolar (P) -- 0.4582 0.7174 0.1627 Depolar (U) -- 0.6285 0.8354 0.2798 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.00 0.02 -0.01 0.00 -0.05 0.00 0.00 2 6 0.09 0.06 0.00 0.01 -0.01 0.00 0.05 -0.02 0.00 3 6 -0.08 0.05 0.00 -0.04 -0.03 0.00 -0.03 -0.04 0.00 4 6 0.03 -0.08 0.00 -0.01 0.06 0.00 -0.01 0.00 0.00 5 6 0.02 0.05 0.00 0.04 -0.02 0.00 -0.04 0.03 0.00 6 6 -0.10 0.02 0.00 0.00 0.00 0.00 0.04 0.03 0.00 7 1 0.39 -0.04 0.00 0.16 -0.06 0.00 0.52 -0.20 0.00 8 1 -0.31 -0.13 0.00 -0.41 -0.34 0.00 -0.32 -0.28 0.00 9 1 0.11 -0.55 0.00 -0.11 0.65 0.00 -0.01 -0.03 0.00 10 1 0.16 0.00 0.00 0.43 -0.16 0.00 -0.43 0.17 0.00 11 1 -0.44 -0.26 0.00 -0.13 -0.11 0.00 0.41 0.33 0.00 12 6 0.02 0.02 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 13 1 0.09 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 14 6 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.10 -0.03 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 16 1 -0.12 0.21 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 25 26 27 A A A Frequencies -- 1237.5568 1333.7091 1365.2928 Red. masses -- 2.4625 2.0050 2.5639 Frc consts -- 2.2221 2.1013 2.8158 IR Inten -- 1.7921 2.5932 0.8268 Raman Activ -- 52.6013 1.7328 31.6809 Depolar (P) -- 0.3047 0.7400 0.3886 Depolar (U) -- 0.4670 0.8506 0.5597 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.01 0.00 -0.02 -0.18 0.00 -0.01 0.14 0.00 2 6 0.03 0.03 0.00 -0.05 0.05 0.00 0.15 -0.05 0.00 3 6 -0.07 0.04 0.00 0.07 0.06 0.00 -0.10 -0.08 0.00 4 6 0.01 0.00 0.00 0.00 -0.05 0.00 -0.03 0.15 0.00 5 6 -0.09 -0.06 0.00 -0.07 0.06 0.00 0.13 -0.05 0.00 6 6 0.08 0.05 0.00 0.02 0.04 0.00 -0.12 -0.09 0.00 7 1 -0.38 0.19 0.00 -0.21 0.11 0.00 -0.18 0.08 0.00 8 1 -0.34 -0.17 0.00 -0.16 -0.14 0.00 0.02 0.02 0.00 9 1 0.00 0.06 0.00 0.00 -0.02 0.00 0.04 -0.25 0.00 10 1 -0.46 0.06 0.00 0.30 -0.08 0.00 -0.07 0.02 0.00 11 1 0.09 0.05 0.00 0.26 0.24 0.00 0.12 0.11 0.00 12 6 -0.06 -0.11 0.00 0.05 0.12 0.00 -0.02 0.06 0.00 13 1 -0.51 -0.02 0.00 -0.56 0.26 0.00 -0.72 0.22 0.00 14 6 -0.03 0.04 0.00 -0.01 -0.11 0.00 0.03 -0.08 0.00 15 1 -0.23 0.07 0.00 0.42 -0.17 0.00 0.35 -0.13 0.00 16 1 -0.05 0.04 0.00 -0.04 0.02 0.00 0.06 -0.15 0.00 28 29 30 A A A Frequencies -- 1376.4807 1472.3062 1500.9755 Red. masses -- 1.3045 1.3959 1.8848 Frc consts -- 1.4563 1.7828 2.5018 IR Inten -- 1.9548 4.8488 3.6365 Raman Activ -- 14.9303 78.4635 8.4476 Depolar (P) -- 0.2303 0.3163 0.5326 Depolar (U) -- 0.3744 0.4805 0.6950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.03 -0.05 0.00 -0.04 0.13 0.00 2 6 0.07 -0.01 0.00 0.01 0.04 0.00 -0.07 -0.06 0.00 3 6 0.00 0.01 0.00 -0.06 -0.04 0.00 0.13 0.02 0.00 4 6 -0.01 0.08 0.00 0.01 -0.02 0.00 -0.03 0.10 0.00 5 6 0.00 0.01 0.00 0.06 0.01 0.00 -0.11 -0.03 0.00 6 6 -0.07 -0.04 0.00 -0.05 0.00 0.00 0.09 -0.03 0.00 7 1 -0.44 0.17 0.00 0.05 0.03 0.00 0.12 -0.14 0.00 8 1 -0.21 -0.16 0.00 0.18 0.16 0.00 -0.23 -0.29 0.00 9 1 0.05 -0.28 0.00 -0.03 0.20 0.00 0.08 -0.50 0.00 10 1 0.30 -0.09 0.00 -0.09 0.08 0.00 0.25 -0.17 0.00 11 1 0.38 0.33 0.00 0.09 0.12 0.00 -0.08 -0.18 0.00 12 6 0.02 -0.03 0.00 0.13 -0.03 0.00 0.04 -0.02 0.00 13 1 0.43 -0.13 0.00 -0.26 0.06 0.00 -0.28 0.05 0.00 14 6 -0.02 0.06 0.00 0.00 -0.03 0.00 0.04 -0.04 0.00 15 1 -0.18 0.08 0.00 -0.54 0.06 0.00 -0.36 0.02 0.00 16 1 -0.03 0.05 0.00 -0.25 0.63 0.00 -0.11 0.37 0.00 31 32 33 A A A Frequencies -- 1547.5044 1636.0803 1662.8813 Red. masses -- 2.1965 4.9928 5.4504 Frc consts -- 3.0991 7.8742 8.8798 IR Inten -- 8.8656 2.5415 1.1168 Raman Activ -- 8.4130 6.3102 186.0877 Depolar (P) -- 0.3559 0.5412 0.4551 Depolar (U) -- 0.5249 0.7023 0.6255 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.05 0.00 0.03 -0.25 0.00 0.21 0.04 0.00 2 6 -0.10 0.08 0.00 -0.15 0.15 0.00 -0.29 0.02 0.00 3 6 -0.08 -0.12 0.00 -0.01 -0.20 0.00 0.25 0.12 0.00 4 6 0.10 0.03 0.00 -0.07 0.34 0.00 -0.13 -0.04 0.00 5 6 -0.14 0.08 0.00 0.10 -0.18 0.00 0.28 -0.02 0.00 6 6 -0.04 -0.11 0.00 0.06 0.18 0.00 -0.28 -0.13 0.00 7 1 0.46 -0.12 0.00 0.32 -0.02 0.00 0.34 -0.21 0.00 8 1 0.37 0.23 0.00 0.22 -0.04 0.00 -0.21 -0.27 0.00 9 1 0.13 -0.03 0.00 0.08 -0.50 0.00 -0.15 -0.01 0.00 10 1 0.48 -0.14 0.00 -0.22 -0.09 0.00 -0.28 0.20 0.00 11 1 0.38 0.22 0.00 -0.30 -0.11 0.00 0.27 0.33 0.00 12 6 -0.02 -0.02 0.00 0.06 -0.01 0.00 -0.04 -0.01 0.00 13 1 -0.07 -0.01 0.00 0.09 -0.03 0.00 0.01 -0.02 0.00 14 6 -0.02 0.02 0.00 -0.07 0.04 0.00 0.00 0.00 0.00 15 1 0.05 0.01 0.00 0.20 0.01 0.00 -0.02 0.01 0.00 16 1 0.02 -0.09 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1713.9230 3149.0855 3171.5553 Red. masses -- 4.2128 1.0853 1.0640 Frc consts -- 7.2912 6.3411 6.3060 IR Inten -- 8.9949 16.7474 3.3603 Raman Activ -- 218.8005 38.0905 94.0460 Depolar (P) -- 0.2906 0.4262 0.1230 Depolar (U) -- 0.4503 0.5976 0.2191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 -0.01 -0.04 0.00 -0.03 -0.08 0.00 0.01 0.03 0.00 8 1 -0.05 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 9 1 -0.02 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 10 1 0.03 0.01 0.00 0.00 0.00 0.00 0.02 0.06 0.00 11 1 -0.01 -0.05 0.00 -0.01 0.01 0.00 0.09 -0.11 0.00 12 6 0.34 -0.20 0.00 -0.02 -0.08 0.00 0.00 0.02 0.00 13 1 -0.44 -0.07 0.00 0.21 0.95 0.00 -0.03 -0.16 0.00 14 6 -0.27 0.21 0.00 0.01 0.00 0.00 0.05 -0.05 0.00 15 1 0.52 0.14 0.00 0.01 0.07 0.00 0.11 0.75 0.00 16 1 -0.08 -0.45 0.00 -0.18 -0.07 0.00 -0.57 -0.21 0.00 37 38 39 A A A Frequencies -- 3176.9112 3183.8377 3193.7799 Red. masses -- 1.0859 1.0863 1.0904 Frc consts -- 6.4572 6.4876 6.5531 IR Inten -- 9.5076 0.2065 19.3331 Raman Activ -- 37.1804 96.0580 94.5454 Depolar (P) -- 0.5700 0.7088 0.6216 Depolar (U) -- 0.7261 0.8296 0.7666 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 -0.02 -0.06 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 3 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 4 6 0.02 0.00 0.00 0.04 0.01 0.00 -0.04 -0.01 0.00 5 6 -0.01 -0.02 0.00 -0.02 -0.06 0.00 -0.01 -0.03 0.00 6 6 0.00 0.01 0.00 -0.02 0.03 0.00 -0.02 0.03 0.00 7 1 0.26 0.72 0.00 -0.14 -0.40 0.00 0.14 0.37 0.00 8 1 0.32 -0.39 0.00 0.01 -0.01 0.00 -0.35 0.42 0.00 9 1 -0.28 -0.05 0.00 -0.42 -0.08 0.00 0.49 0.08 0.00 10 1 0.08 0.21 0.00 0.23 0.65 0.00 0.11 0.30 0.00 11 1 0.05 -0.07 0.00 0.24 -0.29 0.00 0.27 -0.33 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.08 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.05 0.00 -0.01 -0.07 0.00 -0.01 -0.04 0.00 16 1 0.03 0.01 0.00 0.08 0.03 0.00 0.06 0.02 0.00 40 41 42 A A A Frequencies -- 3202.4993 3211.0598 3248.3268 Red. masses -- 1.0932 1.0977 1.1156 Frc consts -- 6.6061 6.6685 6.9353 IR Inten -- 39.1164 16.0678 16.5848 Raman Activ -- 16.5301 296.8072 98.3833 Depolar (P) -- 0.6621 0.1056 0.5865 Depolar (U) -- 0.7967 0.1910 0.7394 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 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 4 6 0.03 0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 6 6 0.04 -0.05 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 7 1 0.07 0.19 0.00 -0.05 -0.14 0.00 0.00 -0.01 0.00 8 1 -0.32 0.39 0.00 0.27 -0.33 0.00 0.00 0.00 0.00 9 1 -0.31 -0.06 0.00 0.61 0.11 0.00 0.00 0.00 0.00 10 1 0.11 0.31 0.00 0.17 0.47 0.00 0.00 -0.01 0.00 11 1 -0.44 0.54 0.00 -0.25 0.31 0.00 0.04 -0.05 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.10 0.00 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.07 0.00 15 1 0.00 0.03 0.00 0.00 0.01 0.00 -0.08 -0.63 0.00 16 1 -0.08 -0.03 0.00 -0.04 -0.01 0.00 -0.72 -0.24 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 348.332391175.778231524.11062 X 0.99999 -0.00419 0.00001 Y 0.00419 0.99999 0.00001 Z -0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24865 0.07367 0.05683 Rotational constants (GHZ): 5.18109 1.53493 1.18413 Zero-point vibrational energy 351109.8 (Joules/Mol) 83.91725 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.86 299.50 341.24 595.21 646.02 (Kelvin) 646.50 807.41 913.11 942.99 1027.18 1136.50 1151.57 1229.68 1327.03 1332.77 1387.39 1428.11 1462.19 1493.18 1506.90 1533.88 1613.75 1716.78 1752.60 1780.57 1918.91 1964.35 1980.45 2118.32 2159.57 2226.51 2353.95 2392.51 2465.95 4530.83 4563.16 4570.86 4580.83 4595.13 4607.68 4619.99 4673.61 Zero-point correction= 0.133731 (Hartree/Particle) Thermal correction to Energy= 0.140499 Thermal correction to Enthalpy= 0.141444 Thermal correction to Gibbs Free Energy= 0.102263 Sum of electronic and zero-point Energies= -309.514528 Sum of electronic and thermal Energies= -309.507760 Sum of electronic and thermal Enthalpies= -309.506815 Sum of electronic and thermal Free Energies= -309.545996 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.165 26.027 82.463 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.925 Vibrational 86.387 20.066 14.701 Vibration 1 0.595 1.980 5.084 Vibration 2 0.641 1.828 2.060 Vibration 3 0.656 1.784 1.824 Vibration 4 0.777 1.440 0.914 Vibration 5 0.808 1.363 0.799 Vibration 6 0.808 1.362 0.798 Vibration 7 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.917421D-47 -47.037431 -108.307688 Total V=0 0.298037D+15 14.474271 33.328240 Vib (Bot) 0.777423D-60 -60.109343 -138.406876 Vib (Bot) 1 0.473442D+01 0.675267 1.554860 Vib (Bot) 2 0.954844D+00 -0.020068 -0.046207 Vib (Bot) 3 0.827809D+00 -0.082070 -0.188973 Vib (Bot) 4 0.426478D+00 -0.370104 -0.852196 Vib (Bot) 5 0.382235D+00 -0.417669 -0.961719 Vib (Bot) 6 0.381849D+00 -0.418108 -0.962729 Vib (Bot) 7 0.276639D+00 -0.558086 -1.285041 Vib (V=0) 0.252557D+02 1.402359 3.229051 Vib (V=0) 1 0.526075D+01 0.721048 1.660274 Vib (V=0) 2 0.157783D+01 0.198061 0.456053 Vib (V=0) 3 0.146709D+01 0.166457 0.383282 Vib (V=0) 4 0.115718D+01 0.063400 0.145984 Vib (V=0) 5 0.112937D+01 0.052835 0.121658 Vib (V=0) 6 0.112913D+01 0.052745 0.121451 Vib (V=0) 7 0.107143D+01 0.029963 0.068992 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.282823D+06 5.451514 12.552575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094737 -0.000059341 0.000000111 2 6 -0.000056997 -0.000014355 -0.000000069 3 6 -0.000043749 0.000085148 -0.000000010 4 6 0.000069084 -0.000070590 0.000000040 5 6 -0.000082731 -0.000062676 -0.000000024 6 6 -0.000033833 0.000111251 -0.000000047 7 1 0.000013472 0.000022511 -0.000000002 8 1 0.000009143 -0.000003427 0.000000005 9 1 -0.000008277 0.000003505 -0.000000009 10 1 0.000008130 0.000002303 0.000000011 11 1 0.000023707 -0.000007419 0.000000005 12 6 0.000044678 0.000014142 0.000000021 13 1 -0.000016893 -0.000002717 -0.000000014 14 6 -0.000085447 0.000029125 0.000000001 15 1 0.000039382 -0.000036358 -0.000000017 16 1 0.000025593 -0.000011101 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111251 RMS 0.000039530 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000095( 1) -0.000059( 17) 0.000000( 33) 2 C -0.000057( 2) -0.000014( 18) 0.000000( 34) 3 C -0.000044( 3) 0.000085( 19) 0.000000( 35) 4 C 0.000069( 4) -0.000071( 20) 0.000000( 36) 5 C -0.000083( 5) -0.000063( 21) 0.000000( 37) 6 C -0.000034( 6) 0.000111( 22) 0.000000( 38) 7 H 0.000013( 7) 0.000023( 23) 0.000000( 39) 8 H 0.000009( 8) -0.000003( 24) 0.000000( 40) 9 H -0.000008( 9) 0.000004( 25) 0.000000( 41) 10 H 0.000008( 10) 0.000002( 26) 0.000000( 42) 11 H 0.000024( 11) -0.000007( 27) 0.000000( 43) 12 C 0.000045( 12) 0.000014( 28) 0.000000( 44) 13 H -0.000017( 13) -0.000003( 29) 0.000000( 45) 14 C -0.000085( 14) 0.000029( 30) 0.000000( 46) 15 H 0.000039( 15) -0.000036( 31) 0.000000( 47) 16 H 0.000026( 16) -0.000011( 32) 0.000000( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000111251 RMS 0.000039530 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 --- 0.00018 0.00438 0.00640 0.01472 0.01785 Eigenvalues --- 0.02545 0.02934 0.03246 0.04446 0.05322 Eigenvalues --- 0.05515 0.05965 0.06263 0.06695 0.07461 Eigenvalues --- 0.07862 0.09959 0.10335 0.12282 0.13249 Eigenvalues --- 0.16111 0.18425 0.18629 0.19398 0.22463 Eigenvalues --- 0.23184 0.29460 0.31609 0.40567 0.49098 Eigenvalues --- 0.60807 0.68095 0.75142 0.82036 0.90027 Eigenvalues --- 0.97157 0.99962 1.09126 1.11614 1.27074 Eigenvalues --- 1.27776 1.44432 Angle between quadratic step and forces= 61.56 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000006 0.000001 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.32596 0.00009 0.00000 0.00020 0.00019 -0.32576 Y1 -1.00754 -0.00006 0.00000 -0.00010 -0.00009 -1.00763 Z1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 X2 2.32991 -0.00006 0.00000 0.00001 0.00000 2.32991 Y2 -1.01247 -0.00001 0.00000 0.00000 0.00000 -1.01247 Z2 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 X3 3.70180 -0.00004 0.00000 -0.00002 -0.00002 3.70178 Y3 1.23717 0.00009 0.00000 0.00013 0.00013 1.23729 Z3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X4 2.44039 0.00007 0.00000 0.00005 0.00005 2.44044 Y4 3.55184 -0.00007 0.00000 -0.00012 -0.00012 3.55172 Z4 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 X5 -0.20190 -0.00008 0.00000 -0.00012 -0.00011 -0.20201 Y5 3.59160 -0.00006 0.00000 -0.00014 -0.00013 3.59147 Z5 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X6 -1.56696 -0.00003 0.00000 -0.00001 -0.00001 -1.56697 Y6 1.34401 0.00011 0.00000 0.00006 0.00007 1.34408 Z6 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 X7 3.32454 0.00001 0.00000 0.00039 0.00038 3.32491 Y7 -2.81161 0.00002 0.00000 0.00025 0.00024 -2.81137 Z7 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 X8 5.75488 0.00001 0.00000 0.00001 0.00000 5.75488 Y8 1.18007 0.00000 0.00000 -0.00001 -0.00002 1.18005 Z8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X9 3.50088 -0.00001 0.00000 -0.00014 -0.00013 3.50075 Y9 5.31024 0.00000 0.00000 -0.00001 -0.00002 5.31022 Z9 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 X10 -1.20165 0.00001 0.00000 0.00014 0.00015 -1.20150 Y10 5.38599 0.00000 0.00000 0.00000 0.00001 5.38600 Z10 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 X11 -3.61842 0.00002 0.00000 0.00006 0.00005 -3.61836 Y11 1.41497 -0.00001 0.00000 -0.00016 -0.00015 1.41482 Z11 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 X12 -1.67373 0.00004 0.00000 -0.00006 -0.00008 -1.67381 Y12 -3.44155 0.00001 0.00000 0.00009 0.00010 -3.44145 Z12 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 X13 -0.44348 -0.00002 0.00000 -0.00045 -0.00047 -0.44395 Y13 -5.09422 0.00000 0.00000 -0.00017 -0.00016 -5.09438 Z13 0.00004 0.00000 0.00000 0.00004 0.00004 0.00007 X14 -4.17474 -0.00009 0.00000 -0.00014 -0.00016 -4.17490 Y14 -3.82473 0.00003 0.00000 0.00015 0.00017 -3.82456 Z14 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 X15 -5.54040 0.00004 0.00000 -0.00012 -0.00013 -5.54053 Y15 -2.29088 -0.00004 0.00000 -0.00003 -0.00001 -2.29089 Z15 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 X16 -4.94926 0.00003 0.00000 0.00033 0.00030 -4.94896 Y16 -5.72459 -0.00001 0.00000 -0.00004 -0.00002 -5.72461 Z16 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00006 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-5.790082D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H8|PCUSER|17-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Styrene||0,1|C,-0.1724882411,-0.533 1670504,0.0000030168|C,1.2329348339,-0.5357736211,0.0000134652|C,1.958 9102282,0.6546807427,0.000003412|C,1.2913998379,1.8795521398,-0.000017 5822|C,-0.106840028,1.900595202,-0.0000281448|C,-0.8292001472,0.711219 9206,-0.0000180801|H,1.7592695965,-1.4878400426,0.0000297576|H,3.04535 05529,0.6244685192,0.0000117167|H,1.852584721,2.8100569387,-0.00002566 1|H,-0.6358847605,2.8501417775,-0.0000450583|H,-1.9147839533,0.7487703 7,-0.0000279774|C,-0.8857021914,-1.8211892705,0.000015578|H,-0.2346803 384,-2.695743547,0.000019003|C,-2.2091758238,-2.023959146,0.0000248967 |H,-2.9318528162,-1.2122839551,0.0000246982|H,-2.6190338121,-3.0293235 64,0.0000341521||Version=x86-Win32-G03RevB.04|State=1-A|HF=-309.648258 8|RMSD=2.996e-009|RMSF=3.953e-005|Dipole=0.0518565,0.0541059,-0.000000 5|DipoleDeriv=0.0507742,0.1636906,-0.000002,0.109534,0.0129317,0.00000 06,-0.000004,-0.000002,0.070832,-0.062005,-0.1035033,0.0000021,-0.1390 969,0.0446261,-0.0000027,0.0000016,-0.0000039,-0.1377833,0.1999084,0.0 394769,0.0000014,-0.003771,-0.0668073,-0.0000006,0.000003,0.0000004,-0 .107468,-0.0249195,0.0718554,-0.0000003,0.0243824,0.0123426,-0.0000011 ,0.0000006,-0.0000009,-0.1135596,-0.0422185,-0.1395976,0.0000027,-0.08 19516,0.1194286,-0.0000038,0.0000015,-0.0000043,-0.107502,0.0589721,-0 .0359719,0.0000028,-0.0253302,-0.1121046,-0.0000002,0.0000029,0.000000 7,-0.1221354,0.0340659,0.0580321,-0.0000015,0.0818955,-0.0883306,0.000 003,-0.0000017,0.0000028,0.1096591,-0.1332725,-0.0082016,-0.0000016,0. 0061318,0.0578733,0.0000008,-0.0000018,0.0000006,0.1114441,0.0104573,- 0.0820182,0.0000003,-0.0851444,-0.0773202,0.0000019,0.0000002,0.000001 7,0.1131392,0.0174565,0.0829656,-0.0000018,0.0628337,-0.0925538,0.0000 033,-0.0000018,0.0000034,0.1108352,-0.1014317,0.0121407,-0.000002,-0.0 110378,0.0707709,0.0000003,-0.0000019,0.0000002,0.1053085,0.1199083,-0 .0338198,-0.0000012,0.1556113,0.348238,-0.0000041,0.0000007,-0.000001, -0.1078866,-0.0350895,0.1047119,-0.0000001,0.0311638,-0.0791086,0.0000 01,0.,0.0000013,0.1048616,-0.1210235,-0.1401545,-0.0000004,-0.14283,-0 .0201263,-0.0000008,-0.0000001,-0.0000009,-0.2989227,0.0091665,0.05914 98,0.0000006,0.092974,-0.0474107,0.0000006,0.0000003,0.0000007,0.13486 68,0.0192509,-0.0487561,0.000001,-0.0753644,-0.0824493,0.0000018,0.000 0005,0.0000012,0.1343111|Polar=109.8348775,21.169038,106.0384193,0.000 0648,-0.0009906,27.4766503|PolarDeriv=-9.2704257,-12.4227167,-15.16152 75,0.0001254,0.0001949,-0.0710745,-18.5628539,-19.8286216,-22.7516297, 0.0001703,0.0002004,0.1891546,0.0001662,0.0001621,0.000109,-2.6007467, -2.9072584,0.0000608,5.6889632,9.7495691,12.3252949,-0.000118,-0.00013 76,0.1137941,-1.3642069,3.0632558,5.3309662,-0.0000301,-0.0000722,-0.2 752675,-0.0000209,0.0000079,-0.0000753,2.3809202,-1.4664082,0.0000872, -0.1964803,-0.5841441,0.4605177,-0.0000009,-0.0000033,0.1098103,0.9938 675,-6.1554512,-9.9810699,0.0001344,0.0001276,0.0347017,-0.0000511,0.0 001205,0.0001303,3.1280856,-0.1756201,0.0000605,5.9870993,2.5282157,0. 9236509,-0.0000309,-0.0000178,0.0881966,1.1668013,2.2892015,5.5710403, 0.0000043,-0.0000332,0.1188079,-0.0000062,-0.0000008,0.0000408,2.80124 04,4.0814599,-0.0000937,-6.7198289,-6.8087378,-4.5609397,0.0000696,0.0 000026,-0.0159018,-3.6570963,-3.3191812,-2.3855721,0.0000194,0.0000374 ,0.0940518,0.0000248,-0.0000374,0.0000975,-1.3741367,2.8338956,-0.0001 06,-1.2067535,-0.3843627,-2.7624653,0.0000229,0.0000235,-0.2833983,8.7 896903,10.1838703,9.1239929,-0.0001293,-0.0000646,0.0788909,-0.0000283 ,-0.0001253,-0.000096,-1.8055496,0.7896412,-0.0000664,3.0283522,-2.766 8742,2.2510903,0.0000425,-0.0000319,0.1887728,-2.3589619,3.4152081,-6. 1234411,-0.0000456,0.0000708,-0.3300219,0.0000423,-0.0000425,0.0000615 ,0.90002,-1.3947734,0.0000504,12.5668803,0.5123076,0.2867364,0.0000572 ,0.0000036,0.4094404,-0.1997587,1.7086431,0.0928867,0.0000012,0.000009 8,-0.0147865,0.0000649,0.0000106,0.0000107,1.8752432,0.0719541,0.00002 41,3.6318918,3.7540283,3.5229645,-0.0000297,-0.0000263,0.2143079,2.479 1112,4.5895687,9.1231101,-0.0000334,-0.0000636,0.3544464,-0.0000215,-0 .0000358,-0.0000618,0.8339028,1.3968769,-0.0000236,-2.057975,2.9257827 ,-3.526329,-0.0000457,0.0000537,-0.201372,1.2785764,-3.20589,9.4830564 ,0.0000407,-0.0001224,0.3516501,-0.00003,0.0000385,-0.0001181,-0.76250 82,1.640599,-0.0000601,-7.1739792,0.9508672,-0.7357515,-0.0000737,0.00 00192,-0.3737132,0.8920351,-1.2507647,0.2953076,0.0000046,-0.0000094,0 .0196423,-0.0000705,0.0000056,-0.0000063,-1.4021898,0.2324207,-0.00005 24,20.5647307,21.334155,17.1469746,-0.0002068,-0.0002058,0.3754319,14. 9949045,14.1863874,18.3241429,-0.0001276,-0.0001546,-0.3000426,-0.0001 658,-0.0001602,-0.0001888,5.2508682,2.0442932,-0.0000723,2.5906525,-1. 5247367,3.2639966,-0.0000059,-0.0000122,0.1956172,-0.8814384,2.5196489 ,-6.2914123,-0.0000111,0.0000007,-0.2873347,0.0000427,0.0000442,0.0000 615,0.2053993,-1.9857107,0.000015,-16.8160086,-14.8057054,-9.0948614,0 .0001042,0.000095,-0.7145076,-3.1315371,-0.3543391,-1.5163707,-0.00002 56,-0.0000294,0.0383719,-0.0000133,-0.0000427,-0.0000456,-8.3683421,-5 .0092449,0.0001363,-6.287316,1.0157255,-1.3172593,0.0000394,0.0000115, -0.0867405,2.3765096,-2.575192,1.3056184,-0.0000195,0.0000215,0.289978 4,0.0000225,0.0000129,0.0000379,-0.7257798,1.4337818,0.000013,-4.32980 27,-3.4733734,-3.0220923,0.0000505,0.0000309,0.0513369,-2.8156426,-5.2 663441,-9.6006258,0.0000473,0.0000812,-0.3622427,0.0000442,0.0000423,0 .0000425,-0.3364269,-1.5859065,0.0000271|HyperPolar=3.6446131,-20.0215 452,-23.8590744,-26.8272306,0.0008007,0.0004896,-0.0000119,0.7757851,0 .4351735,-0.0000315|PG=C01 [X(C8H8)]|NImag=0||0.66437474,-0.01381795,0 .66081303,0.00000347,-0.00000657,0.15873748,-0.31368438,-0.02224357,-0 .00000154,0.67550156,0.03787137,-0.12526212,0.00000093,-0.01507641,0.7 3451212,-0.00000234,0.00000043,-0.06687810,0.00000424,-0.00000792,0.13 314777,-0.02708457,-0.02701837,0.00000011,-0.18897569,-0.12912226,0.00 000068,0.74560186,-0.07445417,0.03307399,-0.00000085,-0.06257846,-0.28 396873,0.00000249,-0.00359732,0.67520767,0.00000076,-0.00000054,0.0071 1925,-0.00000017,0.00000197,-0.05959268,0.00000458,-0.00000715,0.12983 274,-0.04788995,0.03219671,-0.00000071,0.06417470,0.02296512,0.0000001 4,-0.17907318,0.05638228,-0.00000160,0.68692104,0.03088726,-0.01682358 ,0.00000032,-0.02717431,-0.05943517,0.00000066,0.12393873,-0.29385613, 0.00000402,0.03240357,0.72873846,-0.00000070,0.00000038,-0.00753843,0. 00000078,0.00000104,0.00749697,-0.00000249,0.00000346,-0.05966258,0.00 000368,-0.00000765,0.12854884,0.06186752,-0.03036149,0.00000075,-0.050 82802,-0.02894738,0.00000003,-0.02508563,0.07903282,-0.00000128,-0.335 00518,-0.03023554,-0.00000160,0.68903430,0.01829732,-0.05811129,0.0000 0098,-0.02635684,-0.01790644,-0.00000009,0.03008376,0.03244910,-0.0000 0011,0.03746215,-0.12948352,0.00000123,-0.02655018,0.73062737,0.000000 22,0.00000062,0.00646753,0.00000001,-0.00000009,-0.00785295,-0.0000006 5,0.00000026,0.00772537,-0.00000252,0.00000071,-0.05979740,0.00000465, -0.00000820,0.12958158,-0.17148009,0.10737715,-0.00000212,-0.02400287, 0.02986539,-0.00000063,-0.00137382,-0.00200083,0.00000008,-0.02978746, -0.02726150,0.00000008,-0.18907077,-0.13236642,0.00000070,0.73906887,0 .05480004,-0.25861169,0.00000291,0.07101472,0.03057445,0.00000030,-0.0 0096953,-0.06604798,0.00000075,-0.07644788,0.03548963,-0.00000095,-0.0 6474228,-0.29196512,0.00000265,0.01775518,0.67160944,-0.00000151,0.000 00343,-0.06697531,-0.00000114,-0.00000001,0.00869035,0.00000006,0.0000 0069,-0.00706745,0.00000068,-0.00000057,0.00700900,-0.00000014,0.00000 210,-0.05748506,0.00000471,-0.00000704,0.13107519,-0.01119568,0.028855 74,-0.00000048,-0.12518423,0.11597833,-0.00000219,0.01198785,-0.016123 62,0.00000028,-0.00125910,-0.00306725,-0.00000002,-0.00081543,-0.00083 301,0.,-0.00587953,-0.00159986,-0.00000007,0.13035209,-0.00054549,0.00 105368,0.00000003,0.11673351,-0.26988828,0.00000390,0.01572903,-0.0195 4076,0.00000041,-0.00448899,-0.00255653,0.00000009,-0.00065854,0.00033 060,-0.00000001,-0.00013060,0.00135805,0.00000005,-0.12531569,0.288017 22,-0.00000011,0.00000024,0.00311670,-0.00000221,0.00000390,-0.0354787 9,-0.00000012,0.00000016,0.00240288,0.,0.00000010,0.00700757,0.,-0.000 00001,-0.00013994,-0.00000009,0.00000005,0.00566906,0.00000243,-0.0000 0434,0.02510548,0.00098008,-0.00321306,0.,-0.01271736,0.00292256,-0.00 000015,-0.33832783,0.00775032,-0.00000231,-0.01118532,-0.00221128,-0.0 0000007,0.00074179,0.00314992,-0.00000009,0.00076124,-0.00005801,0.,0. 00095146,-0.00027320,0.00000004,0.35951237,-0.00168447,-0.00453423,0.0 0000014,-0.02885067,0.00530556,-0.00000026,0.00770306,-0.06082186,0.00 000038,0.02950052,0.00442754,0.00000019,0.00179006,-0.00500192,0.00000 017,-0.00009318,-0.00130846,0.00000001,0.00042901,0.00101295,-0.000000 06,-0.00838423,0.05945136,-0.00000003,0.00000013,0.00727198,0.00000026 ,-0.00000002,0.00208441,-0.00000230,0.00000039,-0.03559508,-0.00000048 ,-0.00000005,0.00245306,-0.00000007,0.00000018,0.00698652,0.,0.0000000 1,-0.00018842,0.00000003,-0.00000007,-0.00388732,0.00000255,-0.0000005 0,0.02550328,-0.00079095,0.00090330,-0.00000001,-0.00105777,0.00295655 ,-0.00000010,0.01223677,0.01455003,-0.00000012,-0.13512018,-0.12326359 ,0.00000088,-0.01100549,-0.02940566,0.00000030,-0.00549869,0.00185581, -0.00000012,0.00046178,0.00083041,0.,0.00089282,-0.00051638,0.00000004 ,0.13938211,0.00087540,0.00012070,0.,0.00424923,-0.00302715,0.00000016 ,-0.01721422,-0.01890776,0.00000015,-0.12324486,-0.26495011,0.00000212 ,0.00236507,0.00435510,-0.00000001,0.00056020,0.00146942,0.00000008,-0 .00088077,-0.00110773,0.00000001,0.00026701,0.00103769,-0.00000006,0.1 3334543,0.27998945,-0.00000002,-0.00000001,-0.00059809,-0.00000011,0.0 0000016,0.00720412,0.00000030,0.00000039,0.00237355,0.00000088,0.00000 210,-0.03492125,-0.00000013,-0.00000024,0.00220259,-0.00000009,0.00000 008,0.00677498,0.00000001,0.00000002,0.00032203,0.00000003,-0.00000007 ,-0.00388540,-0.00000091,-0.00000237,0.02491204,-0.00142872,-0.0030464 1,-0.00000003,-0.00081039,-0.00093579,0.,-0.00580612,-0.00161026,-0.00 000007,-0.01020183,0.03000087,-0.00000050,-0.12655620,0.11825758,-0.00 000231,0.01190228,-0.01606283,0.00000029,0.00014651,0.00012297,0.,-0.0 0067744,0.00160234,-0.00000003,0.00109771,-0.00041709,0.00000004,0.130 68255,-0.00432894,-0.00247749,0.00000011,-0.00090076,0.00028318,-0.000 00001,-0.00025091,0.00152417,0.00000007,-0.00173633,0.00333956,-0.0000 0003,0.11812618,-0.27220203,0.00000408,0.01555359,-0.01964976,0.000000 42,0.00010514,-0.00004657,-0.00000002,-0.00015811,0.00008022,0.,0.0003 9251,0.00080883,-0.00000006,-0.12753860,0.28827654,-0.00000002,0.00000 010,0.00775857,0.,-0.00000002,-0.00013425,-0.00000009,0.00000006,0.006 61726,-0.00000006,0.00000021,0.00235504,-0.00000233,0.00000410,-0.0357 6468,-0.00000013,0.00000017,0.00212457,0.,-0.00000001,-0.00121431,0.,0 .00000002,0.00035354,0.00000003,-0.00000006,-0.00366045,0.00000254,-0. 00000451,0.02562761,-0.01206182,0.00006878,-0.00000013,0.00073591,0.00 305345,-0.00000008,0.00064229,-0.00002559,0.,0.00067465,-0.00332126,-0 .00000001,-0.01309594,0.00295424,-0.00000016,-0.33731737,0.00983828,-0 .00000276,-0.00070084,-0.00018413,0.,-0.00008942,-0.00001832,0.0000000 1,-0.00075108,0.00019814,-0.00000001,0.00104278,-0.00021200,0.00000005 ,0.36077209,0.02881478,0.00484634,0.00000021,0.00147631,-0.00518451,0. 00000016,0.00004885,-0.00111886,0.00000001,-0.00198628,-0.00464954,0.0 0000015,-0.02924395,0.00501178,-0.00000027,0.01089768,-0.06088115,0.00 000040,0.00163673,-0.00000727,0.00000002,-0.00001254,0.00021637,-0.000 00002,-0.00148199,0.00009877,-0.00000001,0.00035389,0.00105628,-0.0000 0006,-0.00893725,0.06148814,-0.00000051,-0.00000014,0.00286641,-0.0000 0004,0.00000017,0.00605826,0.,0.,-0.00026235,-0.00000004,0.00000014,0. 00758523,0.00000028,0.00000002,0.00283719,-0.00000283,0.00000042,-0.03 596158,-0.00000003,0.00000001,0.00059953,0.,-0.00000002,-0.00130555,0. 00000001,0.,0.00017031,0.00000003,-0.00000007,-0.00413030,0.00000299,- 0.00000059,0.02420155,-0.12610237,-0.03479274,0.00000032,-0.03041984,- 0.03798940,0.00000035,-0.00443303,0.00421446,-0.00000015,-0.00333532,- 0.00140203,0.,0.00156883,0.00770773,-0.00000020,0.01716227,-0.00135438 ,0.00000007,0.00087109,-0.00214060,0.00000005,-0.00069061,-0.00128009, 0.,0.00011786,-0.00000699,0.00000002,0.00072367,0.00126889,0.,-0.00102 181,-0.00046373,0.00000008,0.85554141,-0.05917699,-0.20973097,0.000001 37,-0.01555009,-0.00154189,0.00000005,0.00281031,0.00344074,0.00000003 ,-0.00128720,-0.00099399,-0.00000001,0.00759022,0.00109300,0.00000011, -0.01201403,-0.03870503,0.00000042,0.00295230,0.00041787,-0.00000001,0 .00062855,0.00062508,0.,-0.00002501,0.00009770,0.,-0.00056008,-0.00048 501,0.00000001,-0.00166428,0.00128331,-0.00000003,-0.00044493,0.593044 26,0.00000049,0.00000142,-0.06493751,0.00000002,-0.00000015,0.00469786 ,-0.00000013,0.00000007,0.00682612,0.00000003,0.00000002,-0.00057054,- 0.00000014,0.00000007,0.00579632,0.00000023,0.00000059,0.00387010,0.00 000002,-0.00000007,-0.00415953,-0.00000001,-0.00000001,0.00040780,0.,- 0.00000002,-0.00112279,0.,0.00000002,0.00031748,0.00000005,-0.00000007 ,-0.00347035,-0.00000350,-0.00000357,0.13409762,0.00852053,-0.01301223 ,0.00000007,0.00106180,-0.00220695,0.00000003,0.00013197,0.00018537,-0 .00000001,0.00003895,0.00000161,0.,0.00057380,-0.00052284,0.00000002,- 0.00199643,-0.00231750,0.,-0.00017475,0.00014673,0.,0.00002182,0.00001 650,0.,0.00000436,0.00001824,0.,-0.00009290,-0.00017700,0.,0.00012769, -0.00006182,0.,-0.15124838,0.12898306,-0.00000049,0.16640331,0.0174774 6,-0.02237179,0.00000017,0.00266602,0.00075837,0.00000003,-0.00046594, -0.00002244,0.,-0.00022082,0.00032385,0.,0.00153957,-0.00064676,0.0000 0004,-0.00477464,-0.00288150,0.,-0.00149925,0.00045840,-0.00000003,-0. 00005412,-0.00003030,0.,-0.00009000,0.00004399,0.,-0.00024882,-0.00041 500,0.,0.00017231,0.00016334,0.,0.12866622,-0.23258097,0.00000076,-0.1 3721222,0.24840546,-0.00000012,0.00000037,0.00345931,-0.00000002,-0.00 000003,-0.00124802,0.,0.,-0.00000700,-0.00000002,0.,0.00010026,0.00000 001,0.00000003,0.00013674,0.00000003,0.00000003,0.00221246,0.,-0.00000 001,0.00028441,0.,0.,-0.00005116,0.,0.,0.00001677,0.,0.,-0.00029246,0. ,0.,-0.00006706,-0.00000058,0.00000074,-0.04100270,0.00000035,-0.00000 100,0.02679395,-0.02166015,-0.02512483,0.00000029,0.00654484,0.0003669 3,0.,-0.00020647,-0.00190870,0.00000002,0.00094008,0.00063003,0.,-0.00 308662,-0.00123573,0.,-0.00086233,0.00738047,-0.00000003,0.00020010,0. 00021486,0.00000001,-0.00008757,-0.00007287,0.,-0.00007689,-0.00008543 ,0.,0.00003937,-0.00004852,0.,0.00007884,0.00063903,-0.00000006,-0.532 81109,-0.04753130,0.00000316,-0.01958658,-0.00421339,0.00000025,0.8441 9398,-0.03508313,-0.00257556,0.00000023,0.00244446,-0.00508074,0.00000 010,-0.00165514,-0.00135260,0.,-0.00139314,0.00047603,-0.00000002,0.00 050682,0.00115647,-0.00000005,-0.00275596,-0.00017793,0.00000002,-0.00 065395,0.00046352,0.,-0.00035691,-0.00046262,0.,-0.00001487,-0.0000113 4,0.,0.00007680,-0.00009553,0.,-0.00055716,-0.00117246,0.00000005,-0.0 6116619,-0.12394270,0.00000092,0.02791536,0.00638866,-0.00000015,0.030 42484,0.65411685,0.00000038,0.00000009,0.00563808,-0.00000008,0.000000 05,0.00164246,0.00000002,0.00000004,0.00009918,0.00000004,-0.00000002, -0.00018947,-0.00000002,-0.00000005,-0.00034675,0.00000001,0.00000004, 0.00057698,0.,0.,0.00005796,0.,0.,-0.00014749,0.,0.,0.00011045,0.,0.,0 .00002992,0.00000003,0.00000002,0.00007554,0.00000338,0.00000088,-0.04 921853,-0.00000006,0.00000003,0.00535194,-0.00000488,-0.00000375,0.101 78041,0.00172599,0.00103788,-0.00000006,-0.00030819,-0.00010049,0.,0.0 0020183,0.00002517,0.,0.00006201,-0.00000796,0.,0.00050384,-0.00038746 ,0.,-0.00104487,0.00023577,-0.00000003,0.00025855,-0.00010828,0.,0.000 00638,-0.00000943,0.,0.00008087,-0.00000863,0.,-0.00004189,-0.00003340 ,0.,0.00061093,-0.00139558,0.00000007,-0.01640462,0.02736936,-0.000000 06,-0.00484752,-0.00161750,0.00000012,-0.17904026,0.13657751,0.0000001 3,0.18865396,0.00000094,-0.00109846,-0.00000004,0.00014846,0.00011944, 0.,0.00012469,-0.00008206,0.,-0.00004226,-0.00005321,0.,-0.00013726,0. 00013413,0.,-0.00101430,-0.00020242,0.00000002,0.00004708,0.00001987,0 .,0.00002376,0.00002877,0.,-0.00000169,-0.00000205,0.,0.00000007,0.000 01725,0.,-0.00115093,-0.00147832,0.00000006,-0.00189429,0.00854925,0., -0.00155343,0.00100689,0.00000008,0.13938317,-0.21960732,0.00000019,-0 .15247542,0.22875480,-0.00000002,0.00000003,-0.00692880,-0.00000004,-0 .00000003,-0.00001470,0.,0.00000004,0.00000735,0.00000003,-0.00000002, -0.00007742,-0.00000004,-0.00000002,-0.00035447,0.00000008,0.00000001, -0.00003556,0.,0.,0.00011083,0.,0.,0.00001828,0.,0.,0.00019033,0.,0.,0 .00002638,0.00000002,0.00000007,0.00109738,0.00000008,-0.00000027,0.00 474839,0.00000010,0.00000011,0.01207198,0.00000017,0.00000020,-0.03492 960,-0.00000019,-0.00000032,0.02164610,-0.00409019,0.00219109,0.000000 07,-0.00003004,-0.00160100,0.00000002,-0.00043624,0.00015850,-0.000000 02,0.00004610,0.00008266,0.,0.00025919,-0.00025456,0.,-0.00058044,0.00 067200,-0.00000002,-0.00001986,0.00006800,0.,-0.00009240,-0.00013185,0 .,0.00002675,-0.00002073,0.,-0.00001935,-0.00006171,0.,0.00035309,-0.0 0028414,0.00000001,-0.00951805,-0.03207990,0.00000031,0.00106233,-0.00 012487,-0.00000005,-0.09457927,-0.09430932,0.00000104,0.00958299,0.018 54140,-0.00000017,0.09803540,0.00006658,0.00168944,0.00000006,-0.00000 158,-0.00025808,0.00000001,-0.00014474,0.00002350,0.,-0.00006260,0.000 00670,0.,-0.00007411,0.00015955,0.,0.00040228,-0.00006993,0.,-0.000030 93,0.00001499,0.,-0.00002065,-0.00002617,0.,-0.00003487,-0.00001552,0. ,0.00000536,-0.00001465,0.,-0.00021426,0.00032776,-0.00000002,0.001078 07,-0.00057064,0.00000001,-0.00020288,0.00139980,-0.00000006,-0.098818 57,-0.30812275,0.00000248,-0.00910154,-0.01610657,0.00000018,0.1071544 4,0.32156257,0.00000007,0.00000001,0.01142093,0.00000004,0.00000007,0. 00017728,0.00000002,-0.00000005,-0.00081656,-0.00000003,0.00000001,0.0 0020113,0.00000002,0.00000001,0.00000742,-0.00000003,-0.00000003,-0.00 028929,0.,0.,0.00020343,0.,0.,-0.00001844,0.,0.,-0.00008920,0.,0.,-0.0 0001392,0.,-0.00000002,-0.00029422,0.00000008,0.00000027,0.00372025,-0 .00000004,-0.00000008,-0.00775942,0.00000105,0.00000244,-0.03053109,0. 00000001,0.00000001,0.00242353,-0.00000120,-0.00000267,0.02165817||-0. 00009474,0.00005934,-0.00000011,0.00005700,0.00001436,0.00000007,0.000 04375,-0.00008515,0.,-0.00006908,0.00007059,-0.00000004,0.00008273,0.0 0006268,0.00000002,0.00003383,-0.00011125,0.00000005,-0.00001347,-0.00 002251,0.,-0.00000914,0.00000343,0.,0.00000828,-0.00000350,0.,-0.00000 813,-0.00000230,-0.00000001,-0.00002371,0.00000742,0.,-0.00004468,-0.0 0001414,-0.00000002,0.00001689,0.00000272,0.00000001,0.00008545,-0.000 02913,0.,-0.00003938,0.00003636,0.00000002,-0.00002559,0.00001110,0.|| |@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 1 hours 3 minutes 42.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 06:29:01 2010.