Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2260. 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 16-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; ------ Thiane ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.05597 0.61399 -0.90821 C -1.0181 0.55509 0.9285 C 0.40527 0.54928 1.4945 C 1.23203 -0.65756 1.02196 C 1.38061 -0.73285 -0.50629 C 0.03507 -0.82935 -1.23196 H -1.57177 -0.32932 1.26869 H -1.57187 1.43832 1.26229 H 0.34699 0.54485 2.59204 H 0.91032 1.47929 1.20351 H 0.75828 -1.58265 1.38382 H 2.22702 -0.61983 1.48282 H 1.98665 -1.61056 -0.77152 H 1.92042 0.15147 -0.86859 H 0.17319 -0.85564 -2.3175 H -0.49295 -1.74747 -0.94436 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 16 0 -1.055972 0.613993 -0.908215 2 6 0 -1.018103 0.555094 0.928499 3 6 0 0.405270 0.549275 1.494496 4 6 0 1.232033 -0.657560 1.021959 5 6 0 1.380606 -0.732848 -0.506287 6 6 0 0.035070 -0.829351 -1.231958 7 1 0 -1.571769 -0.329321 1.268693 8 1 0 -1.571874 1.438323 1.262286 9 1 0 0.346994 0.544846 2.592040 10 1 0 0.910325 1.479294 1.203507 11 1 0 0.758279 -1.582651 1.383822 12 1 0 2.227024 -0.619830 1.482817 13 1 0 1.986653 -1.610559 -0.771521 14 1 0 1.920425 0.151471 -0.868593 15 1 0 0.173188 -0.855644 -2.317501 16 1 0 -0.492955 -1.747473 -0.944364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.838048 0.000000 3 C 2.812906 1.531789 0.000000 4 C 3.252290 2.557808 1.537296 0.000000 5 C 2.812906 3.077534 2.568707 1.537296 0.000000 6 C 1.838049 2.773705 3.077534 2.557807 1.531789 7 H 2.427924 1.097483 2.175225 2.833712 3.468416 8 H 2.378392 1.094610 2.180236 3.508901 4.069273 9 H 3.771588 2.151967 1.099099 2.166617 3.507205 10 H 3.012381 2.156063 1.097584 2.168548 2.835160 11 H 3.656526 2.816524 2.163787 1.100537 2.163786 12 H 4.244693 3.495507 2.164655 1.097187 2.164655 13 H 3.771589 4.075375 3.507206 2.166617 1.099099 14 H 3.012380 3.468054 2.835160 2.168548 1.097584 15 H 2.378393 3.734417 4.069273 3.508901 2.180237 16 H 2.427924 3.014168 3.468414 2.833712 2.175225 6 7 8 9 10 6 C 0.000000 7 H 3.014170 0.000000 8 H 3.734417 1.767656 0.000000 9 H 4.075375 2.489391 2.499721 0.000000 10 H 3.468055 3.071828 2.483233 1.765944 0.000000 11 H 2.816523 2.648247 3.817155 2.480965 3.071016 12 H 3.495507 3.815897 4.326229 2.474138 2.493598 13 H 2.151967 4.297256 5.108344 4.318310 3.821833 14 H 2.156063 4.122447 4.288681 3.821834 2.660266 15 H 1.094610 4.022770 4.595912 5.108344 4.288683 16 H 1.097483 2.841235 4.022769 4.297254 4.122446 11 12 13 14 15 11 H 0.000000 12 H 1.758988 0.000000 13 H 2.480965 2.474139 0.000000 14 H 3.071016 2.493599 1.765944 0.000000 15 H 3.817154 4.326230 2.499721 2.483234 0.000000 16 H 2.648245 3.815897 2.489392 3.071828 1.767656 16 16 H 0.000000 Stoichiometry C5H10S Framework group C1[X(C5H10S)] 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 16 0 -1.509722 0.000000 -0.194056 2 6 0 -0.421157 1.386852 0.325642 3 6 0 0.992077 1.284354 -0.256289 4 6 0 1.722288 0.000000 0.168574 5 6 0 0.992078 -1.284353 -0.256290 6 6 0 -0.421155 -1.386853 0.325642 7 1 0 -0.385003 1.420618 1.422009 8 1 0 -0.923094 2.297955 -0.015122 9 1 0 1.571276 2.159155 0.071231 10 1 0 0.932804 1.330133 -1.351315 11 1 0 1.844248 0.000000 1.262333 12 1 0 2.734537 0.000002 -0.254712 13 1 0 1.571278 -2.159154 0.071229 14 1 0 0.932804 -1.330132 -1.351315 15 1 0 -0.923092 -2.297957 -0.015121 16 1 0 -0.385001 -1.420617 1.422009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9330350 2.9609106 1.8784696 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 -2.852961044742 0.000000000000 -0.366713295896 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 -2.852961044742 0.000000000000 -0.366713295896 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 -2.852961044742 0.000000000000 -0.366713295896 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 -2.852961044742 0.000000000000 -0.366713295896 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -2.852961044742 0.000000000000 -0.366713295896 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 -0.795870480532 2.620770651792 0.615373737402 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 7 SP 3 bf 21 - 24 -0.795870480532 2.620770651792 0.615373737402 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 8 SP 1 bf 25 - 28 -0.795870480532 2.620770651792 0.615373737402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 -0.795870480532 2.620770651792 0.615373737402 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 1.874754041987 2.427077161515 -0.484316580873 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 11 SP 3 bf 36 - 39 1.874754041987 2.427077161515 -0.484316580873 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 12 SP 1 bf 40 - 43 1.874754041987 2.427077161515 -0.484316580873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 1.874754041987 2.427077161515 -0.484316580873 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 3.254652357705 0.000000000000 0.318559384606 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 15 SP 3 bf 51 - 54 3.254652357705 0.000000000000 0.318559384606 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 16 SP 1 bf 55 - 58 3.254652357705 0.000000000000 0.318559384606 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 3.254652357705 0.000000000000 0.318559384606 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 1.874756536797 -2.427075384804 -0.484317187278 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 19 SP 3 bf 66 - 69 1.874756536797 -2.427075384804 -0.484317187278 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 20 SP 1 bf 70 - 73 1.874756536797 -2.427075384804 -0.484317187278 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 1.874756536797 -2.427075384804 -0.484317187278 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 -0.795866675140 -2.620772103648 0.615374082285 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 23 SP 3 bf 81 - 84 -0.795866675140 -2.620772103648 0.615374082285 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 24 SP 1 bf 85 - 88 -0.795866675140 -2.620772103648 0.615374082285 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 -0.795866675140 -2.620772103648 0.615374082285 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 26 S 3 bf 95 - 95 -0.727550043978 2.684578684989 2.687207464350 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 27 S 1 bf 96 - 96 -0.727550043978 2.684578684989 2.687207464350 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 97 - 97 -1.744395323628 4.342505772320 -0.028577113174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 98 - 98 -1.744395323628 4.342505772320 -0.028577113174 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 30 S 3 bf 99 - 99 2.969280774716 4.080212557354 0.134606760475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 31 S 1 bf 100 - 100 2.969280774716 4.080212557354 0.134606760475 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 101 - 101 1.762743946250 2.513587988835 -2.553614939246 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 102 - 102 1.762743946250 2.513587988835 -2.553614939246 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 34 S 3 bf 103 - 103 3.485123933554 0.000000000000 2.385462997183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 35 S 1 bf 104 - 104 3.485123933554 0.000000000000 2.385462997183 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 36 S 3 bf 105 - 105 5.167526399567 0.000003209883 -0.481335424188 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 37 S 1 bf 106 - 106 5.167526399567 0.000003209883 -0.481335424188 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 38 S 3 bf 107 - 107 2.969285814392 -4.080210194037 0.134604071449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 39 S 1 bf 108 - 108 2.969285814392 -4.080210194037 0.134604071449 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 40 S 3 bf 109 - 109 1.762744589595 -2.513585648018 -2.553615475796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 41 S 1 bf 110 - 110 1.762744589595 -2.513585648018 -2.553615475796 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 42 S 3 bf 111 - 111 -1.744390845838 -4.342508483497 -0.028574176135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 43 S 1 bf 112 - 112 -1.744390845838 -4.342508483497 -0.028574176135 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 44 S 3 bf 113 - 113 -0.727547213668 -2.684576930471 2.687207952562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 45 S 1 bf 114 - 114 -0.727547213668 -2.684576930471 2.687207952562 0.1612777588D+00 0.1000000000D+01 There are 114 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. 114 basis functions, 232 primitive gaussians, 114 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.9562624440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -594.753074483 A.U. after 13 cycles Convg = 0.5249D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 114 NOA= 28 NOB= 28 NVA= 86 NVB= 86 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. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.48D-15 Conv= 1.00D-12. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 66.61 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85957 -10.20950 -10.20949 -10.18757 -10.18757 Alpha occ. eigenvalues -- -10.18590 -7.92097 -5.88602 -5.88259 -5.87550 Alpha occ. eigenvalues -- -0.83054 -0.75300 -0.74476 -0.61765 -0.61536 Alpha occ. eigenvalues -- -0.55172 -0.47413 -0.44911 -0.44391 -0.41773 Alpha occ. eigenvalues -- -0.39408 -0.38468 -0.35475 -0.35239 -0.33240 Alpha occ. eigenvalues -- -0.30944 -0.29188 -0.21365 Alpha virt. eigenvalues -- 0.04539 0.08239 0.09071 0.11339 0.12708 Alpha virt. eigenvalues -- 0.13985 0.16035 0.16131 0.16498 0.17756 Alpha virt. eigenvalues -- 0.17988 0.19839 0.21970 0.23282 0.25040 Alpha virt. eigenvalues -- 0.27383 0.37221 0.40535 0.41363 0.42556 Alpha virt. eigenvalues -- 0.48430 0.50747 0.53892 0.55433 0.56118 Alpha virt. eigenvalues -- 0.59134 0.61251 0.64699 0.66715 0.68362 Alpha virt. eigenvalues -- 0.71973 0.72685 0.77357 0.80084 0.85226 Alpha virt. eigenvalues -- 0.86028 0.86608 0.87711 0.88129 0.89963 Alpha virt. eigenvalues -- 0.91567 0.94199 0.95752 0.96140 0.97123 Alpha virt. eigenvalues -- 0.98755 1.01819 1.02444 1.08839 1.11303 Alpha virt. eigenvalues -- 1.12347 1.30805 1.43090 1.44887 1.49016 Alpha virt. eigenvalues -- 1.61645 1.65410 1.68307 1.69306 1.79037 Alpha virt. eigenvalues -- 1.85987 1.91226 1.93039 1.97237 1.97445 Alpha virt. eigenvalues -- 2.02308 2.05444 2.11125 2.20028 2.21300 Alpha virt. eigenvalues -- 2.28571 2.31716 2.32392 2.36377 2.39364 Alpha virt. eigenvalues -- 2.39680 2.56969 2.61747 2.65835 2.72886 Alpha virt. eigenvalues -- 3.92905 4.13597 4.20485 4.32123 4.49823 Alpha virt. eigenvalues -- 4.51564 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.85957 -10.20950 -10.20949 -10.18757 -10.18757 1 1 S 1S 0.99611 0.00000 0.00000 0.00000 0.00000 2 2S 0.01486 0.00000 -0.00006 -0.00008 0.00000 3 2PX 0.00009 0.00000 -0.00002 0.00001 0.00000 4 2PY 0.00000 0.00006 0.00000 0.00000 -0.00003 5 2PZ 0.00004 0.00000 -0.00001 0.00000 0.00000 6 3S -0.02420 0.00000 0.00014 -0.00020 0.00000 7 3PX -0.00017 0.00000 0.00032 -0.00014 0.00000 8 3PY 0.00000 -0.00066 0.00000 0.00000 0.00026 9 3PZ -0.00006 0.00000 0.00016 -0.00003 0.00000 10 4S 0.00313 0.00003 0.00430 0.00111 0.00000 11 4PX 0.00025 0.00001 0.00196 0.00052 0.00000 12 4PY 0.00000 -0.00127 0.00001 0.00000 -0.00021 13 4PZ 0.00010 0.00001 0.00070 0.00033 0.00000 14 5XX 0.00847 0.00000 -0.00010 -0.00007 0.00000 15 5YY 0.00846 0.00000 -0.00011 -0.00014 0.00000 16 5ZZ 0.00847 0.00000 -0.00026 -0.00018 0.00000 17 5XY 0.00000 -0.00010 0.00000 0.00000 0.00009 18 5XZ 0.00000 0.00000 0.00005 -0.00001 0.00000 19 5YZ 0.00000 0.00001 0.00000 0.00000 -0.00001 20 2 C 1S -0.00002 -0.69692 0.70740 -0.00349 0.00350 21 2S 0.00001 -0.03513 0.03542 -0.00028 0.00052 22 2PX -0.00007 0.00013 -0.00012 -0.00007 0.00004 23 2PY -0.00009 0.00036 -0.00014 0.00000 -0.00003 24 2PZ -0.00003 0.00001 -0.00010 0.00007 0.00002 25 3S 0.00043 0.01289 -0.01214 0.00301 -0.00463 26 3PX 0.00012 0.00109 -0.00005 0.00164 -0.00206 27 3PY 0.00010 -0.00114 0.00037 0.00027 0.00066 28 3PZ -0.00003 -0.00009 0.00056 -0.00062 0.00055 29 4XX -0.00002 0.00626 -0.00647 -0.00020 0.00028 30 4YY -0.00005 0.00624 -0.00644 -0.00007 0.00011 31 4ZZ -0.00003 0.00616 -0.00639 -0.00009 0.00010 32 4XY -0.00002 0.00004 -0.00010 -0.00001 0.00005 33 4XZ -0.00002 -0.00005 0.00001 0.00010 -0.00008 34 4YZ 0.00000 0.00008 -0.00005 -0.00001 -0.00004 35 3 C 1S 0.00000 -0.00324 0.00340 0.69990 -0.70175 36 2S 0.00004 0.00018 0.00014 0.03514 -0.03578 37 2PX 0.00003 -0.00006 0.00006 -0.00007 0.00008 38 2PY 0.00001 -0.00002 0.00003 0.00008 0.00021 39 2PZ 0.00000 0.00000 -0.00007 0.00008 -0.00002 40 3S -0.00013 -0.00410 0.00188 -0.01288 0.01554 41 3PX 0.00020 0.00182 -0.00118 0.00060 -0.00097 42 3PY 0.00000 0.00033 0.00063 0.00002 -0.00155 43 3PZ -0.00004 -0.00064 0.00030 -0.00072 0.00056 44 4XX -0.00005 0.00033 -0.00025 -0.00640 0.00623 45 4YY -0.00001 0.00016 -0.00014 -0.00635 0.00623 46 4ZZ -0.00002 0.00016 -0.00014 -0.00633 0.00613 47 4XY -0.00001 -0.00007 0.00001 0.00006 -0.00002 48 4XZ 0.00000 -0.00006 0.00011 0.00005 -0.00003 49 4YZ 0.00000 0.00002 0.00002 0.00005 -0.00007 50 4 C 1S 0.00001 0.00000 -0.00029 0.08747 0.00006 51 2S 0.00005 0.00000 -0.00044 0.00412 0.00000 52 2PX -0.00001 0.00000 0.00018 0.00007 0.00000 53 2PY 0.00000 0.00014 0.00000 0.00000 0.00002 54 2PZ 0.00002 0.00000 -0.00004 0.00004 0.00000 55 3S -0.00024 0.00001 0.00178 0.00434 0.00000 56 3PX 0.00006 -0.00001 -0.00104 -0.00142 0.00000 57 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00313 58 3PZ -0.00006 0.00000 0.00014 -0.00037 0.00000 59 4XX 0.00000 0.00000 -0.00007 -0.00104 0.00000 60 4YY 0.00002 0.00000 -0.00012 -0.00128 0.00000 61 4ZZ 0.00002 0.00000 -0.00016 -0.00095 0.00000 62 4XY 0.00000 0.00001 0.00000 0.00000 -0.00011 63 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 64 4YZ 0.00000 0.00003 0.00000 0.00000 -0.00013 65 5 C 1S 0.00000 0.00329 0.00336 0.69888 0.70277 66 2S 0.00004 -0.00017 0.00014 0.03509 0.03584 67 2PX 0.00003 0.00006 0.00006 -0.00007 -0.00008 68 2PY -0.00001 -0.00002 -0.00003 -0.00008 0.00021 69 2PZ 0.00000 0.00000 -0.00007 0.00008 0.00002 70 3S -0.00013 0.00412 0.00182 -0.01286 -0.01556 71 3PX 0.00020 -0.00184 -0.00115 0.00060 0.00097 72 3PY 0.00000 0.00032 -0.00063 -0.00002 -0.00155 73 3PZ -0.00004 0.00065 0.00029 -0.00072 -0.00056 74 4XX -0.00005 -0.00033 -0.00024 -0.00639 -0.00624 75 4YY -0.00001 -0.00016 -0.00013 -0.00634 -0.00623 76 4ZZ -0.00002 -0.00016 -0.00014 -0.00632 -0.00614 77 4XY 0.00001 -0.00007 -0.00001 -0.00006 -0.00002 78 4XZ 0.00000 0.00006 0.00011 0.00005 0.00003 79 4YZ 0.00000 0.00002 -0.00002 -0.00005 -0.00007 80 6 C 1S -0.00002 0.70746 0.69686 -0.00348 -0.00351 81 2S 0.00001 0.03566 0.03489 -0.00028 -0.00052 82 2PX -0.00007 -0.00013 -0.00012 -0.00007 -0.00004 83 2PY 0.00009 0.00036 0.00013 0.00000 -0.00003 84 2PZ -0.00003 -0.00002 -0.00010 0.00007 -0.00002 85 3S 0.00043 -0.01307 -0.01194 0.00301 0.00464 86 3PX 0.00012 -0.00109 -0.00003 0.00164 0.00206 87 3PY -0.00010 -0.00115 -0.00035 -0.00027 0.00066 88 3PZ -0.00003 0.00010 0.00056 -0.00062 -0.00055 89 4XX -0.00002 -0.00635 -0.00637 -0.00020 -0.00028 90 4YY -0.00005 -0.00633 -0.00634 -0.00007 -0.00011 91 4ZZ -0.00003 -0.00626 -0.00630 -0.00009 -0.00010 92 4XY 0.00002 0.00004 0.00010 0.00001 0.00005 93 4XZ -0.00002 0.00005 0.00001 0.00010 0.00008 94 4YZ 0.00000 0.00008 0.00004 0.00001 -0.00004 95 7 H 1S -0.00003 -0.00009 -0.00001 -0.00005 0.00025 96 2S -0.00021 -0.00217 0.00150 -0.00008 0.00008 97 8 H 1S -0.00004 0.00005 -0.00003 -0.00011 0.00009 98 2S -0.00021 -0.00123 0.00199 -0.00015 -0.00005 99 9 H 1S -0.00001 0.00011 -0.00009 0.00002 -0.00005 100 2S -0.00002 -0.00013 -0.00008 0.00218 -0.00147 101 10 H 1S 0.00003 0.00021 -0.00002 -0.00001 -0.00016 102 2S -0.00012 -0.00001 -0.00015 0.00172 -0.00226 103 11 H 1S 0.00002 0.00000 -0.00011 -0.00028 0.00000 104 2S 0.00008 0.00000 -0.00036 0.00022 0.00000 105 12 H 1S 0.00001 0.00000 -0.00003 -0.00015 0.00000 106 2S -0.00004 0.00000 0.00054 0.00019 0.00000 107 13 H 1S -0.00001 -0.00012 -0.00009 0.00002 0.00005 108 2S -0.00002 0.00013 -0.00008 0.00218 0.00147 109 14 H 1S 0.00003 -0.00021 -0.00002 -0.00001 0.00016 110 2S -0.00012 0.00001 -0.00015 0.00171 0.00226 111 15 H 1S -0.00004 -0.00005 -0.00003 -0.00011 -0.00009 112 2S -0.00021 0.00125 0.00197 -0.00015 0.00005 113 16 H 1S -0.00003 0.00009 -0.00001 -0.00005 -0.00025 114 2S -0.00021 0.00219 0.00146 -0.00008 -0.00008 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18590 -7.92097 -5.88602 -5.88259 -5.87550 1 1 S 1S 0.00000 -0.27973 0.00000 0.00241 0.00001 2 2S 0.00004 1.02212 0.00000 -0.00901 -0.00009 3 2PX 0.00002 0.00709 0.00000 0.88797 -0.43954 4 2PY 0.00000 0.00000 0.99048 0.00000 0.00000 5 2PZ 0.00002 0.00362 0.00000 0.43933 0.88852 6 3S 0.00013 0.07917 0.00000 0.00069 -0.00021 7 3PX -0.00011 0.00202 0.00000 0.02817 -0.01309 8 3PY 0.00000 0.00000 0.03250 0.00000 0.00000 9 3PZ -0.00009 0.00074 0.00000 0.01379 0.02605 10 4S -0.00087 -0.01937 0.00000 0.00268 0.00044 11 4PX -0.00050 -0.00348 0.00000 -0.00694 0.00411 12 4PY 0.00000 0.00000 -0.00834 0.00000 0.00000 13 4PZ -0.00008 -0.00141 0.00000 -0.00330 -0.00745 14 5XX -0.00009 -0.01735 0.00000 0.00092 -0.00051 15 5YY 0.00007 -0.01688 0.00000 0.00024 -0.00011 16 5ZZ 0.00006 -0.01763 0.00000 -0.00034 0.00038 17 5XY 0.00000 0.00000 0.00181 0.00000 0.00000 18 5XZ -0.00005 0.00023 0.00000 0.00094 0.00041 19 5YZ 0.00000 0.00000 0.00078 0.00000 0.00000 20 2 C 1S 0.00038 0.00004 0.00023 0.00012 0.00000 21 2S -0.00028 0.00073 0.00216 0.00139 -0.00003 22 2PX -0.00013 0.00034 0.00042 0.00045 0.00008 23 2PY 0.00010 0.00049 0.00048 0.00028 0.00001 24 2PZ -0.00003 0.00016 0.00020 0.00018 0.00007 25 3S 0.00066 -0.00185 -0.00758 -0.00325 0.00001 26 3PX 0.00026 -0.00117 0.00004 0.00016 0.00033 27 3PY -0.00056 -0.00090 0.00156 0.00246 0.00001 28 3PZ 0.00026 0.00045 0.00164 0.00025 -0.00118 29 4XX -0.00005 -0.00030 -0.00039 0.00000 -0.00008 30 4YY -0.00007 -0.00034 -0.00039 -0.00074 0.00004 31 4ZZ -0.00010 0.00011 0.00032 0.00022 0.00009 32 4XY -0.00003 -0.00040 -0.00085 -0.00067 -0.00017 33 4XZ -0.00003 -0.00010 -0.00035 -0.00003 0.00008 34 4YZ -0.00003 -0.00029 -0.00052 -0.00045 0.00032 35 3 C 1S -0.06208 -0.00008 -0.00012 -0.00001 0.00001 36 2S -0.00337 -0.00055 -0.00065 -0.00020 0.00015 37 2PX -0.00001 0.00005 -0.00004 -0.00028 -0.00001 38 2PY 0.00003 0.00006 0.00021 -0.00001 0.00010 39 2PZ -0.00004 0.00006 0.00016 0.00002 0.00007 40 3S 0.00588 0.00281 0.00357 0.00050 -0.00045 41 3PX 0.00113 -0.00194 -0.00269 -0.00061 0.00115 42 3PY -0.00208 -0.00096 -0.00139 -0.00006 0.00019 43 3PZ 0.00051 -0.00001 -0.00048 -0.00063 -0.00035 44 4XX 0.00033 0.00014 0.00007 0.00024 -0.00017 45 4YY 0.00028 -0.00009 -0.00021 0.00000 -0.00001 46 4ZZ 0.00044 -0.00007 -0.00010 -0.00002 -0.00002 47 4XY 0.00013 0.00005 0.00005 0.00016 -0.00012 48 4XZ -0.00005 -0.00005 -0.00003 0.00000 -0.00008 49 4YZ 0.00008 0.00001 -0.00006 0.00001 -0.00001 50 4 C 1S 0.98921 -0.00002 0.00000 -0.00017 0.00000 51 2S 0.05005 -0.00008 0.00000 -0.00079 0.00002 52 2PX -0.00016 0.00010 0.00000 0.00040 0.00007 53 2PY 0.00000 0.00000 -0.00025 0.00000 0.00000 54 2PZ 0.00001 -0.00010 0.00000 -0.00023 0.00003 55 3S -0.02054 -0.00035 0.00000 0.00301 -0.00020 56 3PX 0.00177 0.00046 0.00000 -0.00266 -0.00054 57 3PY 0.00000 0.00000 0.00067 0.00000 0.00000 58 3PZ 0.00055 0.00099 0.00000 0.00161 0.00015 59 4XX -0.00880 -0.00007 0.00000 -0.00018 -0.00001 60 4YY -0.00889 0.00000 0.00000 -0.00023 -0.00005 61 4ZZ -0.00875 -0.00007 0.00000 -0.00030 -0.00001 62 4XY 0.00000 0.00000 0.00005 0.00000 0.00000 63 4XZ -0.00008 -0.00008 0.00000 0.00005 0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S -0.06208 -0.00008 0.00012 -0.00001 0.00001 66 2S -0.00337 -0.00055 0.00065 -0.00020 0.00015 67 2PX -0.00001 0.00005 0.00004 -0.00028 -0.00001 68 2PY -0.00003 -0.00006 0.00021 0.00001 -0.00010 69 2PZ -0.00004 0.00006 -0.00016 0.00002 0.00007 70 3S 0.00588 0.00281 -0.00357 0.00050 -0.00045 71 3PX 0.00113 -0.00194 0.00269 -0.00061 0.00115 72 3PY 0.00208 0.00096 -0.00139 0.00006 -0.00019 73 3PZ 0.00051 -0.00001 0.00048 -0.00063 -0.00035 74 4XX 0.00033 0.00014 -0.00007 0.00024 -0.00017 75 4YY 0.00028 -0.00009 0.00021 0.00000 -0.00001 76 4ZZ 0.00044 -0.00007 0.00010 -0.00002 -0.00002 77 4XY -0.00013 -0.00005 0.00005 -0.00016 0.00012 78 4XZ -0.00005 -0.00005 0.00003 0.00000 -0.00008 79 4YZ -0.00008 -0.00001 -0.00006 -0.00001 0.00001 80 6 C 1S 0.00038 0.00004 -0.00023 0.00012 0.00000 81 2S -0.00028 0.00073 -0.00216 0.00139 -0.00003 82 2PX -0.00013 0.00034 -0.00042 0.00045 0.00008 83 2PY -0.00010 -0.00049 0.00048 -0.00028 -0.00001 84 2PZ -0.00003 0.00016 -0.00020 0.00018 0.00007 85 3S 0.00066 -0.00185 0.00758 -0.00325 0.00001 86 3PX 0.00026 -0.00117 -0.00004 0.00016 0.00033 87 3PY 0.00056 0.00090 0.00156 -0.00246 -0.00001 88 3PZ 0.00026 0.00045 -0.00164 0.00025 -0.00118 89 4XX -0.00005 -0.00030 0.00039 0.00000 -0.00008 90 4YY -0.00007 -0.00034 0.00039 -0.00074 0.00004 91 4ZZ -0.00010 0.00011 -0.00032 0.00022 0.00009 92 4XY 0.00003 0.00040 -0.00085 0.00067 0.00017 93 4XZ -0.00003 -0.00010 0.00035 -0.00003 0.00008 94 4YZ 0.00003 0.00029 -0.00052 0.00045 -0.00032 95 7 H 1S -0.00008 -0.00011 0.00026 0.00020 0.00003 96 2S -0.00028 0.00154 0.00090 0.00126 0.00165 97 8 H 1S -0.00001 0.00011 0.00027 0.00012 -0.00004 98 2S 0.00048 0.00143 0.00251 -0.00083 -0.00022 99 9 H 1S -0.00013 0.00009 0.00018 0.00008 -0.00003 100 2S -0.00028 0.00043 0.00049 -0.00012 -0.00019 101 10 H 1S -0.00022 -0.00040 -0.00046 -0.00009 0.00027 102 2S -0.00012 0.00051 -0.00004 -0.00015 -0.00126 103 11 H 1S 0.00013 -0.00002 0.00000 -0.00041 0.00004 104 2S 0.00292 -0.00075 0.00000 -0.00101 -0.00013 105 12 H 1S 0.00005 -0.00001 0.00000 0.00012 0.00004 106 2S 0.00253 0.00031 0.00000 0.00135 0.00025 107 13 H 1S -0.00013 0.00009 -0.00018 0.00008 -0.00003 108 2S -0.00028 0.00043 -0.00049 -0.00012 -0.00019 109 14 H 1S -0.00022 -0.00040 0.00046 -0.00009 0.00027 110 2S -0.00012 0.00051 0.00004 -0.00015 -0.00126 111 15 H 1S -0.00001 0.00011 -0.00027 0.00012 -0.00004 112 2S 0.00048 0.00143 -0.00251 -0.00083 -0.00022 113 16 H 1S -0.00008 -0.00011 -0.00026 0.00020 0.00003 114 2S -0.00028 0.00154 -0.00090 0.00126 0.00165 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.83054 -0.75300 -0.74476 -0.61765 -0.61536 1 1 S 1S 0.02911 0.00000 0.04397 0.00000 0.04373 2 2S -0.13314 0.00000 -0.20078 0.00001 -0.19910 3 2PX -0.03178 0.00000 -0.02855 0.00000 -0.00303 4 2PY 0.00000 -0.03890 0.00000 0.05993 0.00000 5 2PZ -0.01244 0.00000 -0.01703 0.00000 -0.00532 6 3S 0.25884 0.00001 0.40432 -0.00002 0.42245 7 3PX 0.07241 0.00000 0.06765 0.00000 0.01043 8 3PY 0.00000 0.08813 0.00000 -0.14157 -0.00001 9 3PZ 0.02838 0.00000 0.04004 0.00000 0.01411 10 4S 0.05750 0.00000 0.11306 -0.00001 0.16449 11 4PX -0.00322 0.00000 -0.00374 0.00000 -0.00634 12 4PY 0.00000 -0.00019 0.00000 -0.00909 0.00000 13 4PZ -0.00223 0.00000 -0.00106 0.00000 -0.00002 14 5XX 0.00585 0.00000 -0.00122 0.00000 -0.00388 15 5YY 0.00934 0.00000 0.01314 0.00000 0.00018 16 5ZZ -0.01082 0.00000 -0.01251 0.00000 -0.00692 17 5XY 0.00000 0.02185 0.00000 -0.02345 0.00000 18 5XZ 0.00909 0.00000 0.01097 0.00000 0.00465 19 5YZ 0.00000 0.00878 0.00000 -0.01545 0.00000 20 2 C 1S -0.08749 -0.10958 -0.05961 0.08712 0.05685 21 2S 0.16392 0.21006 0.11375 -0.17417 -0.11504 22 2PX 0.01676 0.03753 -0.06846 0.09456 -0.08727 23 2PY -0.02834 0.01400 -0.03011 -0.02523 -0.09506 24 2PZ -0.01600 -0.01420 -0.00139 -0.03734 -0.00678 25 3S 0.14424 0.19277 0.12015 -0.19032 -0.10346 26 3PX 0.00027 0.00491 -0.02242 0.03795 -0.02744 27 3PY -0.01190 0.00069 -0.01366 -0.00669 -0.03573 28 3PZ -0.00335 -0.00218 -0.00058 -0.01208 -0.00564 29 4XX 0.00219 0.00260 -0.00439 0.00803 0.00008 30 4YY 0.00064 -0.00292 0.00421 -0.00253 0.00480 31 4ZZ -0.00157 -0.00018 -0.00069 -0.00245 -0.00258 32 4XY 0.00038 -0.00182 0.00462 0.00137 0.00659 33 4XZ -0.00067 -0.00163 0.00445 -0.00644 0.00394 34 4YZ 0.00106 -0.00068 0.00104 0.00132 0.00392 35 3 C 1S -0.08854 -0.10272 0.06113 -0.09542 0.05140 36 2S 0.16593 0.19741 -0.11777 0.19114 -0.10418 37 2PX -0.01909 -0.04100 -0.06260 0.08124 0.08133 38 2PY -0.02902 0.02065 0.04187 0.01562 -0.09709 39 2PZ 0.01747 0.01683 -0.00310 -0.02925 0.00734 40 3S 0.12348 0.16299 -0.10141 0.18676 -0.09928 41 3PX -0.00210 -0.00587 -0.01581 0.02663 0.02334 42 3PY -0.00440 0.00896 0.00797 0.01060 -0.03439 43 3PZ 0.00158 0.00180 0.00054 -0.01477 0.00403 44 4XX 0.00135 0.00257 0.00570 -0.00825 -0.00073 45 4YY 0.00093 -0.00424 -0.00506 0.00021 0.00595 46 4ZZ -0.00173 -0.00029 0.00062 0.00205 -0.00223 47 4XY -0.00086 0.00115 0.00366 0.00391 -0.00511 48 4XZ -0.00095 -0.00230 -0.00386 0.00558 0.00408 49 4YZ -0.00093 0.00148 0.00189 0.00072 -0.00477 50 4 C 1S -0.08787 0.00000 0.12202 0.00000 -0.10423 51 2S 0.16428 0.00000 -0.23383 -0.00001 0.20951 52 2PX -0.03650 0.00000 0.00385 0.00000 0.06530 53 2PY 0.00000 0.08331 0.00000 0.13710 0.00001 54 2PZ -0.01137 0.00000 0.01266 0.00000 0.02374 55 3S 0.12575 0.00000 -0.19964 -0.00001 0.20001 56 3PX -0.00683 0.00000 -0.00254 0.00000 0.02821 57 3PY 0.00000 0.01923 0.00000 0.04335 0.00000 58 3PZ -0.00150 0.00000 -0.00211 0.00000 0.01276 59 4XX 0.00051 0.00000 0.00141 0.00000 0.00041 60 4YY 0.00214 0.00000 0.00044 0.00000 -0.01061 61 4ZZ -0.00209 0.00000 0.00054 0.00000 0.00340 62 4XY 0.00000 -0.00856 0.00000 -0.00764 0.00000 63 4XZ 0.00105 0.00000 0.00033 0.00000 -0.00348 64 4YZ 0.00000 -0.00380 0.00000 -0.00646 0.00000 65 5 C 1S -0.08854 0.10272 0.06113 0.09542 0.05141 66 2S 0.16593 -0.19742 -0.11776 -0.19114 -0.10419 67 2PX -0.01909 0.04100 -0.06260 -0.08125 0.08133 68 2PY 0.02902 0.02065 -0.04187 0.01561 0.09709 69 2PZ 0.01747 -0.01683 -0.00310 0.02925 0.00735 70 3S 0.12348 -0.16299 -0.10140 -0.18675 -0.09929 71 3PX -0.00210 0.00587 -0.01581 -0.02663 0.02334 72 3PY 0.00440 0.00896 -0.00797 0.01060 0.03439 73 3PZ 0.00158 -0.00180 0.00054 0.01477 0.00404 74 4XX 0.00135 -0.00257 0.00570 0.00825 -0.00073 75 4YY 0.00093 0.00424 -0.00506 -0.00021 0.00595 76 4ZZ -0.00173 0.00029 0.00062 -0.00205 -0.00223 77 4XY 0.00086 0.00115 -0.00366 0.00391 0.00511 78 4XZ -0.00095 0.00230 -0.00386 -0.00558 0.00408 79 4YZ 0.00093 0.00148 -0.00189 0.00072 0.00477 80 6 C 1S -0.08749 0.10958 -0.05961 -0.08713 0.05685 81 2S 0.16392 -0.21006 0.11375 0.17418 -0.11502 82 2PX 0.01676 -0.03753 -0.06846 -0.09455 -0.08727 83 2PY 0.02834 0.01400 0.03011 -0.02524 0.09506 84 2PZ -0.01600 0.01420 -0.00139 0.03734 -0.00677 85 3S 0.14424 -0.19277 0.12016 0.19033 -0.10345 86 3PX 0.00027 -0.00491 -0.02242 -0.03795 -0.02744 87 3PY 0.01190 0.00069 0.01366 -0.00669 0.03573 88 3PZ -0.00335 0.00218 -0.00058 0.01208 -0.00564 89 4XX 0.00219 -0.00260 -0.00439 -0.00803 0.00008 90 4YY 0.00064 0.00292 0.00421 0.00252 0.00480 91 4ZZ -0.00157 0.00018 -0.00069 0.00245 -0.00258 92 4XY -0.00038 -0.00182 -0.00462 0.00137 -0.00659 93 4XZ -0.00067 0.00163 0.00445 0.00644 0.00394 94 4YZ -0.00106 -0.00068 -0.00104 0.00132 -0.00392 95 7 H 1S 0.04491 0.06419 0.03569 -0.08117 -0.04885 96 2S 0.00540 0.01129 0.00472 -0.02791 -0.01882 97 8 H 1S 0.04200 0.06945 0.04044 -0.09035 -0.06064 98 2S 0.00482 0.01600 0.00738 -0.03495 -0.02510 99 9 H 1S 0.04113 0.06404 -0.03900 0.09233 -0.05308 100 2S 0.00592 0.01298 -0.00711 0.03471 -0.01966 101 10 H 1S 0.04471 0.05867 -0.03520 0.08170 -0.04523 102 2S 0.00541 0.01060 -0.00758 0.02592 -0.01687 103 11 H 1S 0.04519 0.00000 -0.07138 0.00000 0.09133 104 2S 0.00704 0.00000 -0.01303 0.00000 0.03123 105 12 H 1S 0.04046 0.00000 -0.07752 0.00000 0.10114 106 2S 0.00490 0.00000 -0.01761 0.00000 0.03877 107 13 H 1S 0.04113 -0.06405 -0.03900 -0.09233 -0.05309 108 2S 0.00592 -0.01298 -0.00711 -0.03470 -0.01966 109 14 H 1S 0.04471 -0.05867 -0.03519 -0.08169 -0.04523 110 2S 0.00541 -0.01060 -0.00758 -0.02592 -0.01687 111 15 H 1S 0.04200 -0.06944 0.04044 0.09036 -0.06063 112 2S 0.00482 -0.01600 0.00738 0.03495 -0.02510 113 16 H 1S 0.04491 -0.06419 0.03570 0.08118 -0.04884 114 2S 0.00540 -0.01129 0.00472 0.02791 -0.01881 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.55172 -0.47413 -0.44911 -0.44391 -0.41773 1 1 S 1S 0.02586 0.00723 0.00000 0.01984 -0.00111 2 2S -0.11831 -0.03339 0.00000 -0.09046 0.00433 3 2PX 0.00037 0.04441 0.00000 0.03051 0.00245 4 2PY 0.00000 0.00000 0.05774 0.00000 0.00000 5 2PZ 0.02234 0.01248 0.00000 -0.00373 -0.06275 6 3S 0.25352 0.07111 0.00000 0.20116 -0.01385 7 3PX 0.00171 -0.10873 0.00000 -0.07376 -0.00671 8 3PY 0.00000 0.00000 -0.14218 0.00000 0.00000 9 3PZ -0.05239 -0.03002 0.00000 0.01071 0.15621 10 4S 0.13351 0.04819 0.00000 0.12743 0.00577 11 4PX 0.00629 -0.02946 0.00000 -0.02055 0.00361 12 4PY 0.00000 0.00000 -0.03321 0.00000 0.00000 13 4PZ -0.01242 -0.00720 0.00000 0.00886 0.06062 14 5XX 0.00356 -0.02212 0.00000 -0.00353 -0.00398 15 5YY -0.00516 0.01992 0.00000 -0.00970 -0.01177 16 5ZZ -0.00801 -0.00075 0.00000 0.00526 0.01587 17 5XY 0.00000 0.00000 -0.01721 0.00000 0.00000 18 5XZ -0.00670 -0.00875 0.00000 0.00360 0.01740 19 5YZ 0.00000 0.00000 0.00662 0.00000 0.00000 20 2 C 1S 0.05938 -0.00513 -0.00618 0.02962 0.00425 21 2S -0.11958 0.01052 0.01267 -0.06023 -0.01024 22 2PX 0.01805 -0.12974 0.09039 0.06053 -0.03217 23 2PY -0.06492 0.16757 -0.02599 -0.04629 -0.08718 24 2PZ -0.11998 -0.03549 0.22537 0.05158 0.23775 25 3S -0.13922 0.01238 0.01049 -0.08752 -0.00375 26 3PX 0.00378 -0.06448 0.04140 0.02857 -0.00425 27 3PY -0.01518 0.08515 -0.00439 -0.01721 -0.04114 28 3PZ -0.04584 -0.02345 0.10697 0.02432 0.11704 29 4XX 0.00674 -0.00004 -0.00212 0.00669 -0.00475 30 4YY 0.00137 0.00371 -0.00704 -0.00352 -0.00443 31 4ZZ -0.00485 -0.00058 0.00856 -0.00090 0.01238 32 4XY 0.00565 -0.00079 0.00117 0.00948 0.00672 33 4XZ -0.00418 0.00406 0.00098 0.00054 -0.00238 34 4YZ 0.00400 -0.00515 0.00152 0.00041 0.00069 35 3 C 1S -0.06074 0.00953 0.00387 -0.02490 -0.00602 36 2S 0.12121 -0.02067 -0.00723 0.05053 0.01330 37 2PX 0.01015 0.10089 0.07460 0.07588 0.11835 38 2PY 0.03134 0.13518 -0.00849 0.19515 0.00197 39 2PZ -0.12449 -0.07056 0.19561 0.13995 -0.06005 40 3S 0.14577 -0.01785 -0.01694 0.07112 0.01359 41 3PX 0.00038 0.04293 0.02648 0.03614 0.06225 42 3PY 0.00173 0.05782 -0.00840 0.08566 0.00538 43 3PZ -0.04730 -0.01930 0.08762 0.06662 -0.03159 44 4XX -0.00688 0.00365 0.00033 -0.00142 -0.00456 45 4YY -0.00239 0.00057 0.00457 0.00271 0.00204 46 4ZZ 0.00378 0.00184 -0.00673 -0.00280 0.00417 47 4XY 0.00647 -0.00247 0.00147 0.01211 0.00279 48 4XZ 0.00318 0.00395 -0.00309 0.00352 -0.00314 49 4YZ 0.00328 0.00523 0.00182 0.00273 0.00439 50 4 C 1S 0.06151 -0.01095 0.00000 0.03222 0.01792 51 2S -0.12271 0.02134 0.00000 -0.06657 -0.03444 52 2PX -0.06219 0.24094 0.00000 0.00432 0.04777 53 2PY 0.00000 0.00000 0.10922 0.00000 0.00000 54 2PZ -0.12432 -0.05285 0.00000 0.19770 -0.22283 55 3S -0.15010 0.02823 0.00000 -0.09091 -0.06152 56 3PX -0.01255 0.10277 0.00000 0.00353 0.01389 57 3PY 0.00000 0.00000 0.04936 0.00000 0.00000 58 3PZ -0.04477 -0.02899 0.00000 0.08643 -0.10483 59 4XX -0.00024 0.00303 0.00000 -0.00867 0.00493 60 4YY 0.01033 -0.00160 0.00000 0.01009 0.00643 61 4ZZ -0.00544 0.00164 0.00000 0.00528 -0.01048 62 4XY 0.00000 0.00000 -0.00341 0.00000 0.00000 63 4XZ 0.00464 -0.00670 0.00000 -0.00057 -0.00470 64 4YZ 0.00000 0.00000 0.00496 0.00000 0.00000 65 5 C 1S -0.06074 0.00953 -0.00387 -0.02490 -0.00602 66 2S 0.12121 -0.02067 0.00723 0.05053 0.01330 67 2PX 0.01015 0.10089 -0.07460 0.07588 0.11835 68 2PY -0.03134 -0.13518 -0.00849 -0.19515 -0.00197 69 2PZ -0.12449 -0.07056 -0.19561 0.13995 -0.06005 70 3S 0.14577 -0.01785 0.01694 0.07112 0.01359 71 3PX 0.00038 0.04293 -0.02648 0.03614 0.06225 72 3PY -0.00173 -0.05782 -0.00840 -0.08566 -0.00538 73 3PZ -0.04730 -0.01930 -0.08762 0.06662 -0.03159 74 4XX -0.00688 0.00365 -0.00033 -0.00142 -0.00456 75 4YY -0.00239 0.00057 -0.00457 0.00271 0.00204 76 4ZZ 0.00378 0.00184 0.00673 -0.00280 0.00417 77 4XY -0.00647 0.00247 0.00147 -0.01211 -0.00279 78 4XZ 0.00318 0.00395 0.00309 0.00352 -0.00314 79 4YZ -0.00328 -0.00523 0.00182 -0.00273 -0.00439 80 6 C 1S 0.05938 -0.00513 0.00618 0.02962 0.00425 81 2S -0.11958 0.01052 -0.01267 -0.06023 -0.01024 82 2PX 0.01805 -0.12974 -0.09039 0.06053 -0.03217 83 2PY 0.06492 -0.16757 -0.02599 0.04629 0.08718 84 2PZ -0.11998 -0.03549 -0.22537 0.05158 0.23775 85 3S -0.13922 0.01238 -0.01049 -0.08752 -0.00375 86 3PX 0.00378 -0.06448 -0.04140 0.02857 -0.00425 87 3PY 0.01518 -0.08515 -0.00439 0.01721 0.04114 88 3PZ -0.04584 -0.02345 -0.10697 0.02432 0.11704 89 4XX 0.00674 -0.00004 0.00212 0.00669 -0.00475 90 4YY 0.00137 0.00371 0.00704 -0.00352 -0.00443 91 4ZZ -0.00485 -0.00058 -0.00856 -0.00090 0.01238 92 4XY -0.00565 0.00079 0.00117 -0.00948 -0.00672 93 4XZ -0.00418 0.00406 -0.00098 0.00054 -0.00238 94 4YZ -0.00400 0.00515 0.00152 -0.00041 -0.00069 95 7 H 1S -0.11088 -0.01553 0.13689 0.00315 0.14160 96 2S -0.06173 -0.00921 0.09311 0.01059 0.10813 97 8 H 1S -0.06296 0.12266 -0.07379 -0.07949 -0.08864 98 2S -0.03435 0.07590 -0.05681 -0.05468 -0.06836 99 9 H 1S 0.04670 0.06957 0.05041 0.16539 0.03579 100 2S 0.02397 0.04904 0.04269 0.12023 0.02425 101 10 H 1S 0.11191 0.03149 -0.11774 -0.05636 0.03917 102 2S 0.05536 0.03007 -0.07831 -0.04633 0.02863 103 11 H 1S -0.11671 -0.00540 0.00000 0.08682 -0.14699 104 2S -0.06548 -0.00340 0.00000 0.07576 -0.10185 105 12 H 1S -0.05523 0.14544 0.00000 -0.07448 0.06462 106 2S -0.02746 0.09998 0.00000 -0.05112 0.06071 107 13 H 1S 0.04670 0.06957 -0.05041 0.16539 0.03579 108 2S 0.02397 0.04904 -0.04269 0.12023 0.02425 109 14 H 1S 0.11191 0.03149 0.11774 -0.05636 0.03917 110 2S 0.05536 0.03008 0.07831 -0.04633 0.02863 111 15 H 1S -0.06296 0.12266 0.07379 -0.07949 -0.08864 112 2S -0.03435 0.07590 0.05681 -0.05468 -0.06836 113 16 H 1S -0.11088 -0.01554 -0.13689 0.00315 0.14160 114 2S -0.06173 -0.00921 -0.09311 0.01059 0.10813 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.39408 -0.38468 -0.35475 -0.35239 -0.33240 1 1 S 1S 0.00000 0.00000 0.00000 -0.00990 -0.00513 2 2S 0.00000 0.00000 0.00000 0.04706 0.02247 3 2PX 0.00000 0.00000 0.00000 -0.10611 -0.01360 4 2PY 0.01444 -0.12864 -0.04892 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00871 -0.03529 6 3S 0.00000 0.00000 0.00000 -0.09839 -0.05658 7 3PX 0.00000 0.00000 0.00001 0.27035 0.03360 8 3PY -0.03655 0.32493 0.12562 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.02248 0.09025 10 4S 0.00000 0.00000 0.00000 -0.10259 -0.03372 11 4PX 0.00000 0.00000 0.00000 0.09964 0.01850 12 4PY 0.01583 0.07688 0.03856 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00525 0.03598 14 5XX 0.00000 0.00000 0.00000 0.02591 -0.00386 15 5YY 0.00000 0.00000 0.00000 -0.00739 -0.00082 16 5ZZ 0.00000 0.00000 0.00000 -0.00754 0.00653 17 5XY -0.02277 0.03223 0.01724 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00970 0.00507 19 5YZ -0.00144 0.02573 -0.00973 0.00000 0.00000 20 2 C 1S 0.02093 0.00327 -0.00517 -0.02410 0.00841 21 2S -0.04401 -0.01122 0.01347 0.04968 -0.01526 22 2PX -0.17648 -0.20289 0.03488 0.11232 -0.07243 23 2PY 0.20191 -0.15239 -0.01543 -0.14233 -0.02815 24 2PZ 0.02143 0.03844 -0.22317 -0.07272 0.06829 25 3S -0.07643 0.02495 0.01973 0.10798 -0.05162 26 3PX -0.06752 -0.10944 0.01459 0.07906 -0.04103 27 3PY 0.10078 -0.08451 -0.00778 -0.07474 -0.02349 28 3PZ 0.02168 0.01020 -0.11566 -0.04072 0.02924 29 4XX -0.00209 0.00186 0.01080 -0.00286 -0.00564 30 4YY 0.00916 0.00136 0.00484 -0.00041 -0.00013 31 4ZZ -0.00227 0.00148 -0.01742 -0.00130 0.00928 32 4XY -0.00377 0.00500 -0.00087 0.00796 0.00244 33 4XZ 0.00622 0.00598 0.00463 -0.00434 -0.00350 34 4YZ -0.00681 0.00480 -0.00039 0.00367 -0.00147 35 3 C 1S 0.01729 -0.00567 -0.00341 0.01372 0.00928 36 2S -0.03656 0.01157 0.01262 -0.02812 -0.02174 37 2PX 0.20776 0.18611 -0.02178 -0.13782 -0.01959 38 2PY 0.15154 -0.16200 -0.02491 0.11818 0.04434 39 2PZ 0.00592 -0.03262 0.25132 -0.00593 -0.22962 40 3S -0.06591 0.02158 -0.00817 -0.05977 -0.03557 41 3PX 0.07704 0.08995 -0.01226 -0.04509 -0.01792 42 3PY 0.07435 -0.07329 -0.01158 0.03977 0.03274 43 3PZ -0.00673 -0.01013 0.12682 -0.02339 -0.09978 44 4XX -0.00284 -0.00211 0.01002 0.01234 -0.00714 45 4YY 0.01132 -0.00014 0.00464 -0.00980 -0.00948 46 4ZZ -0.00293 0.00115 -0.01816 -0.00072 0.02115 47 4XY 0.00395 -0.00112 -0.00062 0.00298 0.00243 48 4XZ 0.00660 0.00563 0.00235 -0.00276 0.00427 49 4YZ 0.00540 -0.00499 0.00105 0.00270 -0.00618 50 4 C 1S 0.00000 0.00000 0.00000 0.02029 0.01289 51 2S 0.00000 0.00000 0.00000 -0.04485 -0.03306 52 2PX 0.00000 0.00000 0.00001 0.33990 0.03003 53 2PY -0.00349 0.25199 0.12487 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00137 0.30295 55 3S 0.00000 0.00000 0.00000 -0.07618 -0.03106 56 3PX 0.00000 0.00000 0.00000 0.16270 0.00631 57 3PY 0.02946 0.10842 0.06896 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.01960 0.12960 59 4XX 0.00000 0.00000 0.00000 0.01879 -0.01122 60 4YY 0.00000 0.00000 0.00000 -0.01202 -0.01080 61 4ZZ 0.00000 0.00000 0.00000 0.00085 0.02668 62 4XY 0.00940 -0.00435 -0.00562 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.01088 0.00939 64 4YZ -0.00003 -0.00777 0.00721 0.00000 0.00000 65 5 C 1S -0.01729 0.00567 0.00341 0.01372 0.00928 66 2S 0.03656 -0.01157 -0.01262 -0.02812 -0.02174 67 2PX -0.20776 -0.18611 0.02177 -0.13782 -0.01959 68 2PY 0.15154 -0.16200 -0.02492 -0.11818 -0.04434 69 2PZ -0.00592 0.03262 -0.25132 -0.00592 -0.22962 70 3S 0.06591 -0.02158 0.00817 -0.05977 -0.03557 71 3PX -0.07704 -0.08995 0.01226 -0.04509 -0.01792 72 3PY 0.07435 -0.07329 -0.01158 -0.03977 -0.03274 73 3PZ 0.00673 0.01013 -0.12682 -0.02339 -0.09978 74 4XX 0.00284 0.00211 -0.01002 0.01234 -0.00714 75 4YY -0.01132 0.00014 -0.00464 -0.00980 -0.00948 76 4ZZ 0.00293 -0.00115 0.01816 -0.00072 0.02115 77 4XY 0.00395 -0.00112 -0.00062 -0.00298 -0.00243 78 4XZ -0.00660 -0.00563 -0.00235 -0.00276 0.00427 79 4YZ 0.00540 -0.00499 0.00105 -0.00270 0.00618 80 6 C 1S -0.02093 -0.00327 0.00517 -0.02410 0.00841 81 2S 0.04401 0.01122 -0.01347 0.04968 -0.01526 82 2PX 0.17648 0.20289 -0.03488 0.11232 -0.07243 83 2PY 0.20191 -0.15239 -0.01542 0.14233 0.02815 84 2PZ -0.02143 -0.03844 0.22316 -0.07273 0.06829 85 3S 0.07643 -0.02495 -0.01973 0.10798 -0.05162 86 3PX 0.06752 0.10944 -0.01459 0.07906 -0.04103 87 3PY 0.10078 -0.08451 -0.00777 0.07475 0.02349 88 3PZ -0.02168 -0.01020 0.11566 -0.04072 0.02924 89 4XX 0.00209 -0.00186 -0.01080 -0.00286 -0.00564 90 4YY -0.00916 -0.00136 -0.00484 -0.00041 -0.00013 91 4ZZ 0.00227 -0.00148 0.01742 -0.00130 0.00928 92 4XY -0.00377 0.00499 -0.00087 -0.00796 -0.00244 93 4XZ -0.00622 -0.00598 -0.00463 -0.00434 -0.00350 94 4YZ -0.00681 0.00480 -0.00039 -0.00367 0.00147 95 7 H 1S -0.00887 0.01425 -0.15124 -0.02358 0.05074 96 2S -0.00717 0.01161 -0.13711 -0.03252 0.07500 97 8 H 1S 0.13802 -0.03336 0.03821 -0.08051 -0.01900 98 2S 0.12283 -0.03137 0.03122 -0.08132 -0.01305 99 9 H 1S 0.13633 -0.02139 0.03614 -0.00171 -0.04435 100 2S 0.12919 -0.02127 0.03438 0.00935 -0.04484 101 10 H 1S -0.02423 0.01706 -0.16890 -0.00323 0.16851 102 2S -0.01797 0.01464 -0.14891 -0.00860 0.18551 103 11 H 1S 0.00000 0.00000 0.00000 0.00279 0.22117 104 2S 0.00000 0.00000 0.00000 -0.00110 0.24789 105 12 H 1S 0.00000 0.00000 0.00000 0.20388 -0.08506 106 2S 0.00000 0.00000 0.00000 0.20594 -0.08164 107 13 H 1S -0.13633 0.02139 -0.03614 -0.00171 -0.04435 108 2S -0.12919 0.02127 -0.03437 0.00935 -0.04484 109 14 H 1S 0.02423 -0.01706 0.16890 -0.00324 0.16851 110 2S 0.01797 -0.01464 0.14891 -0.00861 0.18551 111 15 H 1S -0.13802 0.03336 -0.03821 -0.08051 -0.01900 112 2S -0.12283 0.03137 -0.03123 -0.08132 -0.01305 113 16 H 1S 0.00887 -0.01425 0.15124 -0.02359 0.05074 114 2S 0.00717 -0.01161 0.13711 -0.03252 0.07500 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.30944 -0.29188 -0.21365 0.04539 0.08239 1 1 S 1S 0.00000 -0.01862 0.00014 0.00000 -0.00663 2 2S 0.00000 0.09042 -0.00068 0.00000 0.04949 3 2PX 0.00000 -0.15899 0.11513 0.00000 0.04066 4 2PY -0.11723 0.00000 0.00000 -0.15946 0.00000 5 2PZ 0.00000 -0.09554 -0.22637 0.00000 0.04696 6 3S 0.00000 -0.18205 0.00190 0.00000 -0.01624 7 3PX 0.00000 0.41215 -0.30562 0.00000 -0.12209 8 3PY 0.30670 0.00000 0.00000 0.43302 0.00000 9 3PZ 0.00000 0.24685 0.59670 0.00000 -0.13626 10 4S 0.00000 -0.27092 -0.01428 0.00000 -0.62492 11 4PX 0.00000 0.15109 -0.19543 0.00000 -0.33075 12 4PY 0.08312 0.00000 0.00000 1.00811 0.00000 13 4PZ 0.00000 0.10232 0.37564 0.00000 -0.28991 14 5XX 0.00000 0.00582 -0.00537 0.00000 -0.01544 15 5YY 0.00000 0.02961 -0.00057 0.00000 0.05370 16 5ZZ 0.00000 -0.01268 0.00426 0.00000 -0.02132 17 5XY 0.03475 0.00000 0.00000 -0.12015 0.00000 18 5XZ 0.00000 0.01774 0.00497 0.00000 0.02946 19 5YZ 0.01996 0.00000 0.00000 -0.05702 0.00000 20 2 C 1S -0.00337 -0.00772 -0.00235 0.08068 -0.07534 21 2S 0.00564 0.00982 0.00864 -0.12028 0.10547 22 2PX -0.02092 -0.21138 0.05055 0.15141 -0.08939 23 2PY -0.20516 -0.08137 0.00129 0.15011 -0.02463 24 2PZ 0.00373 -0.09005 -0.08262 0.07310 0.05126 25 3S 0.04084 0.07056 0.01052 -0.96283 1.01186 26 3PX -0.02938 -0.11358 -0.00513 0.24618 -0.33197 27 3PY -0.11147 -0.07232 -0.01618 0.23964 -0.03200 28 3PZ -0.00363 -0.03679 -0.00332 0.10871 0.13813 29 4XX 0.00514 -0.00165 0.01180 0.01601 0.00054 30 4YY -0.00496 0.01514 0.00056 -0.00780 -0.01738 31 4ZZ 0.00099 -0.01070 -0.01351 0.00742 -0.00053 32 4XY 0.01889 0.00275 0.00346 0.00349 0.00270 33 4XZ 0.00116 0.00381 -0.00990 0.00452 -0.00025 34 4YZ 0.00479 -0.00129 -0.01082 0.00342 0.00153 35 3 C 1S 0.01062 0.00166 -0.01651 -0.01186 -0.05134 36 2S -0.02648 -0.00716 0.03815 0.02065 0.06577 37 2PX -0.01021 0.16197 -0.10972 -0.06123 0.05890 38 2PY 0.24681 0.00914 0.00221 -0.00011 0.07265 39 2PZ 0.01171 0.02473 0.01364 0.04629 -0.03797 40 3S -0.03284 0.00533 0.09427 0.09770 0.78716 41 3PX -0.00970 0.08138 -0.08003 -0.10504 0.13319 42 3PY 0.12177 0.00176 0.05037 0.01410 0.18365 43 3PZ 0.00870 -0.00314 -0.00530 0.15099 -0.12216 44 4XX -0.00004 -0.00058 0.00230 -0.00890 0.00204 45 4YY 0.00601 0.00839 -0.00325 -0.00040 -0.01125 46 4ZZ -0.00202 -0.00692 -0.00119 0.00716 -0.00229 47 4XY 0.01721 0.00751 -0.00428 -0.00867 -0.00298 48 4XZ -0.00036 0.00656 -0.00255 -0.00014 -0.00092 49 4YZ 0.00601 -0.00065 -0.00143 0.00178 -0.00486 50 4 C 1S 0.00000 -0.00382 -0.00448 0.00000 -0.04192 51 2S 0.00000 0.01012 -0.00087 0.00000 0.05668 52 2PX 0.00000 -0.10639 0.02558 0.00000 0.11027 53 2PY -0.27209 0.00000 0.00000 0.02068 0.00000 54 2PZ 0.00000 0.00560 0.00183 0.00000 0.09344 55 3S 0.00000 0.01865 0.09273 0.00000 0.61472 56 3PX 0.00000 -0.04543 -0.00301 0.00000 0.28833 57 3PY -0.13576 0.00000 0.00000 -0.00765 0.00000 58 3PZ 0.00000 0.01766 -0.00363 0.00000 0.29677 59 4XX 0.00000 -0.00990 0.00511 0.00000 -0.01133 60 4YY 0.00000 0.00988 -0.00373 0.00000 0.00398 61 4ZZ 0.00000 -0.00234 -0.00212 0.00000 -0.00382 62 4XY 0.01041 0.00000 0.00000 -0.00440 0.00000 63 4XZ 0.00000 0.00276 -0.00046 0.00000 0.00328 64 4YZ 0.00698 0.00000 0.00000 0.00428 0.00000 65 5 C 1S -0.01062 0.00166 -0.01651 0.01186 -0.05134 66 2S 0.02648 -0.00716 0.03815 -0.02065 0.06576 67 2PX 0.01021 0.16197 -0.10972 0.06123 0.05890 68 2PY 0.24681 -0.00915 -0.00221 -0.00011 -0.07265 69 2PZ -0.01171 0.02473 0.01364 -0.04629 -0.03797 70 3S 0.03284 0.00533 0.09427 -0.09770 0.78716 71 3PX 0.00970 0.08138 -0.08003 0.10504 0.13319 72 3PY 0.12177 -0.00176 -0.05037 0.01410 -0.18365 73 3PZ -0.00870 -0.00314 -0.00530 -0.15099 -0.12216 74 4XX 0.00004 -0.00058 0.00230 0.00890 0.00204 75 4YY -0.00601 0.00839 -0.00325 0.00040 -0.01125 76 4ZZ 0.00202 -0.00692 -0.00119 -0.00716 -0.00229 77 4XY 0.01721 -0.00751 0.00428 -0.00867 0.00298 78 4XZ 0.00036 0.00656 -0.00255 0.00014 -0.00092 79 4YZ 0.00601 0.00065 0.00143 0.00178 0.00486 80 6 C 1S 0.00337 -0.00772 -0.00235 -0.08068 -0.07534 81 2S -0.00564 0.00982 0.00864 0.12028 0.10546 82 2PX 0.02092 -0.21138 0.05055 -0.15142 -0.08939 83 2PY -0.20515 0.08138 -0.00129 0.15011 0.02463 84 2PZ -0.00374 -0.09005 -0.08262 -0.07310 0.05126 85 3S -0.04084 0.07057 0.01052 0.96283 1.01186 86 3PX 0.02938 -0.11358 -0.00513 -0.24618 -0.33197 87 3PY -0.11147 0.07232 0.01618 0.23965 0.03200 88 3PZ 0.00363 -0.03679 -0.00332 -0.10871 0.13813 89 4XX -0.00514 -0.00165 0.01180 -0.01601 0.00054 90 4YY 0.00496 0.01514 0.00056 0.00780 -0.01738 91 4ZZ -0.00099 -0.01070 -0.01351 -0.00742 -0.00053 92 4XY 0.01889 -0.00275 -0.00346 0.00349 -0.00270 93 4XZ -0.00116 0.00381 -0.00990 -0.00452 -0.00025 94 4YZ 0.00479 0.00129 0.01082 0.00342 -0.00153 95 7 H 1S 0.00255 -0.07524 -0.08293 0.02848 0.01736 96 2S -0.00017 -0.10123 -0.14139 0.21077 -0.47154 97 8 H 1S -0.12677 0.05574 0.00809 -0.03286 -0.05443 98 2S -0.13800 0.06471 0.01430 0.13621 -0.56112 99 9 H 1S 0.14280 0.08201 -0.03212 -0.04418 -0.02490 100 2S 0.15974 0.09684 -0.06957 -0.14194 -0.58446 101 10 H 1S -0.01451 -0.03569 -0.00044 0.02901 0.01513 102 2S -0.00967 -0.05677 -0.03819 0.15321 -0.34424 103 11 H 1S 0.00000 -0.00621 -0.00261 0.00000 0.00600 104 2S 0.00000 -0.02771 -0.02592 0.00000 -0.57478 105 12 H 1S 0.00000 -0.07866 0.02879 0.00000 -0.03721 106 2S 0.00000 -0.08884 0.03625 0.00000 -0.51914 107 13 H 1S -0.14280 0.08201 -0.03212 0.04418 -0.02490 108 2S -0.15973 0.09684 -0.06957 0.14194 -0.58446 109 14 H 1S 0.01451 -0.03569 -0.00044 -0.02901 0.01513 110 2S 0.00967 -0.05677 -0.03819 -0.15321 -0.34424 111 15 H 1S 0.12677 0.05573 0.00809 0.03286 -0.05443 112 2S 0.13801 0.06471 0.01430 -0.13621 -0.56112 113 16 H 1S -0.00255 -0.07524 -0.08293 -0.02848 0.01736 114 2S 0.00016 -0.10123 -0.14139 -0.21077 -0.47154 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.09071 0.11339 0.12708 0.13985 0.16035 1 1 S 1S 0.03298 -0.00863 0.00000 -0.00548 0.00000 2 2S -0.15396 0.03583 0.00000 0.01209 0.00000 3 2PX -0.11055 0.02385 0.00000 -0.02323 0.00000 4 2PY 0.00000 0.00000 0.04075 0.00000 -0.04469 5 2PZ -0.05000 0.02726 0.00000 0.01527 0.00000 6 3S 0.36695 -0.11149 0.00000 -0.10269 0.00000 7 3PX 0.30652 -0.06405 0.00000 0.07439 0.00000 8 3PY 0.00000 0.00000 -0.11701 0.00000 0.15195 9 3PZ 0.13958 -0.09741 0.00000 -0.04596 0.00000 10 4S 0.99855 -0.14761 0.00000 -0.03032 0.00001 11 4PX 0.95646 -0.14306 0.00000 -0.14862 0.00000 12 4PY 0.00001 0.00000 -0.03837 0.00000 -0.10260 13 4PZ 0.43684 0.12188 0.00000 -0.08591 0.00000 14 5XX -0.02234 -0.00577 0.00000 0.00679 0.00000 15 5YY -0.04213 0.03362 0.00000 -0.03635 0.00000 16 5ZZ 0.05358 -0.02424 0.00000 0.01574 0.00000 17 5XY 0.00000 0.00000 0.04684 0.00000 0.01667 18 5XZ -0.05152 -0.02467 0.00000 0.02808 0.00000 19 5YZ 0.00000 0.00000 -0.03392 0.00000 -0.05572 20 2 C 1S 0.04329 0.00787 0.02916 0.06241 -0.02322 21 2S -0.04822 0.01771 -0.03285 -0.07927 -0.00146 22 2PX 0.10377 -0.07592 0.03353 0.05796 -0.01428 23 2PY 0.23589 -0.00845 -0.15910 -0.13010 0.20821 24 2PZ 0.04506 -0.18241 -0.09423 -0.01157 -0.18367 25 3S -0.55628 -0.35559 -0.57785 -1.01434 0.56316 26 3PX 0.17378 -0.24715 0.31173 0.15295 -0.03513 27 3PY 0.66181 0.08874 -0.30416 -0.59938 0.56927 28 3PZ 0.10660 -0.49143 -0.33102 0.01397 -0.72032 29 4XX -0.00170 0.00104 -0.00634 -0.00194 -0.01265 30 4YY 0.01132 -0.00931 0.00363 0.00983 -0.00401 31 4ZZ 0.00354 0.01113 0.01154 0.00501 0.00782 32 4XY 0.01623 0.00087 -0.00383 -0.00234 0.00869 33 4XZ -0.00384 -0.00464 0.00523 -0.00348 0.00434 34 4YZ 0.00672 0.00326 0.00271 -0.00927 0.00469 35 3 C 1S -0.01022 -0.03364 0.07765 -0.02606 0.03669 36 2S 0.01976 0.02259 -0.07357 0.03995 -0.04500 37 2PX 0.00847 -0.03852 -0.05462 0.02438 0.01112 38 2PY 0.04877 -0.01281 -0.12103 0.09044 0.04783 39 2PZ -0.00756 -0.14109 0.00758 -0.04068 -0.08242 40 3S 0.16008 0.64625 -1.45067 0.35778 -0.63758 41 3PX -0.07529 -0.14719 -0.21982 -0.10362 0.10755 42 3PY 0.13580 -0.16052 -0.22678 0.57477 -0.02619 43 3PZ 0.01343 -0.23255 0.01451 -0.21922 -0.09319 44 4XX -0.00486 0.00433 0.00778 -0.00231 0.00974 45 4YY 0.00369 0.00047 0.00052 -0.00326 -0.00219 46 4ZZ 0.00006 -0.01341 0.00827 -0.00158 -0.00410 47 4XY -0.01538 -0.00155 0.00531 0.00267 -0.01134 48 4XZ 0.00164 0.00575 0.00580 0.00287 0.00755 49 4YZ 0.00679 0.00573 -0.00369 -0.01138 0.00249 50 4 C 1S -0.05646 0.01453 0.00000 -0.06857 0.00000 51 2S 0.08932 0.01536 0.00000 0.03608 0.00000 52 2PX 0.04473 0.04510 0.00000 0.10053 0.00000 53 2PY 0.00000 0.00000 0.02327 0.00000 0.13173 54 2PZ -0.03514 -0.16588 0.00000 0.05710 0.00000 55 3S 0.73580 -0.45025 0.00000 1.53249 0.00004 56 3PX 0.25304 0.27328 0.00000 -0.01157 0.00001 57 3PY 0.00000 0.00000 0.45690 0.00000 0.40088 58 3PZ -0.16599 -0.31024 0.00000 0.18186 0.00002 59 4XX -0.01258 -0.00062 0.00000 0.00226 0.00000 60 4YY -0.00038 -0.00124 0.00000 -0.00054 0.00000 61 4ZZ 0.00220 0.00634 0.00000 -0.01612 0.00000 62 4XY 0.00000 0.00000 0.00045 0.00000 0.01866 63 4XZ 0.00428 0.00888 0.00000 -0.00826 0.00000 64 4YZ 0.00000 0.00000 0.00748 0.00000 -0.00060 65 5 C 1S -0.01022 -0.03364 -0.07765 -0.02606 -0.03669 66 2S 0.01976 0.02259 0.07357 0.03995 0.04500 67 2PX 0.00847 -0.03852 0.05462 0.02438 -0.01113 68 2PY -0.04877 0.01281 -0.12103 -0.09044 0.04784 69 2PZ -0.00756 -0.14109 -0.00758 -0.04068 0.08241 70 3S 0.16008 0.64625 1.45068 0.35777 0.63756 71 3PX -0.07529 -0.14719 0.21982 -0.10362 -0.10760 72 3PY -0.13580 0.16052 -0.22679 -0.57476 -0.02616 73 3PZ 0.01343 -0.23255 -0.01451 -0.21922 0.09313 74 4XX -0.00486 0.00433 -0.00778 -0.00231 -0.00974 75 4YY 0.00369 0.00047 -0.00052 -0.00326 0.00219 76 4ZZ 0.00006 -0.01341 -0.00827 -0.00158 0.00410 77 4XY 0.01538 0.00155 0.00531 -0.00267 -0.01134 78 4XZ 0.00164 0.00575 -0.00580 0.00287 -0.00755 79 4YZ -0.00679 -0.00573 -0.00369 0.01138 0.00249 80 6 C 1S 0.04329 0.00787 -0.02916 0.06241 0.02322 81 2S -0.04821 0.01771 0.03285 -0.07927 0.00146 82 2PX 0.10377 -0.07591 -0.03353 0.05796 0.01428 83 2PY -0.23589 0.00845 -0.15909 0.13010 0.20821 84 2PZ 0.04506 -0.18241 0.09423 -0.01157 0.18368 85 3S -0.55626 -0.35560 0.57785 -1.01434 -0.56316 86 3PX 0.17378 -0.24715 -0.31173 0.15295 0.03514 87 3PY -0.66181 -0.08874 -0.30415 0.59938 0.56926 88 3PZ 0.10660 -0.49143 0.33102 0.01397 0.72036 89 4XX -0.00170 0.00104 0.00634 -0.00194 0.01265 90 4YY 0.01132 -0.00931 -0.00363 0.00983 0.00401 91 4ZZ 0.00354 0.01113 -0.01154 0.00501 -0.00782 92 4XY -0.01623 -0.00087 -0.00383 0.00234 0.00869 93 4XZ -0.00384 -0.00464 -0.00523 -0.00348 -0.00434 94 4YZ -0.00672 -0.00326 0.00271 0.00927 0.00469 95 7 H 1S 0.01309 0.05425 0.04020 0.01470 0.06678 96 2S -0.01362 0.84254 0.62836 0.44883 0.75792 97 8 H 1S -0.01450 -0.04291 0.01754 0.04699 -0.07206 98 2S -0.32914 -0.37573 0.61324 1.03297 -1.17791 99 9 H 1S -0.03915 0.02840 0.01989 -0.02028 -0.02288 100 2S -0.29748 0.17171 0.91588 -0.50404 0.13536 101 10 H 1S 0.00254 -0.05811 0.01738 -0.00220 -0.01263 102 2S -0.10358 -0.75892 0.51073 -0.36761 -0.02641 103 11 H 1S 0.02184 0.03842 0.00000 -0.05497 0.00000 104 2S -0.11327 0.68838 0.00000 -0.76515 -0.00003 105 12 H 1S -0.03788 -0.02295 0.00000 0.03596 0.00000 106 2S -0.66489 -0.36623 0.00000 -0.46290 -0.00001 107 13 H 1S -0.03915 0.02840 -0.01989 -0.02028 0.02289 108 2S -0.29748 0.17171 -0.91588 -0.50404 -0.13528 109 14 H 1S 0.00254 -0.05811 -0.01738 -0.00220 0.01263 110 2S -0.10359 -0.75892 -0.51073 -0.36761 0.02636 111 15 H 1S -0.01450 -0.04291 -0.01754 0.04699 0.07206 112 2S -0.32914 -0.37572 -0.61324 1.03297 1.17792 113 16 H 1S 0.01308 0.05425 -0.04020 0.01470 -0.06678 114 2S -0.01362 0.84255 -0.62836 0.44884 -0.75796 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.16131 0.16498 0.17756 0.17988 0.19839 1 1 S 1S 0.00396 0.01402 0.00000 0.01142 0.00000 2 2S -0.00877 -0.02985 0.00000 -0.04337 0.00000 3 2PX -0.00236 -0.02454 0.00000 -0.02336 0.00000 4 2PY 0.00000 0.00000 -0.02477 0.00000 -0.04767 5 2PZ 0.00587 -0.00087 0.00000 0.02742 0.00000 6 3S 0.07143 0.26771 0.00000 0.16264 0.00000 7 3PX 0.02806 0.08160 0.00000 0.05809 0.00000 8 3PY -0.00001 0.00000 0.07545 0.00000 0.15425 9 3PZ -0.01429 0.00996 0.00000 -0.10174 0.00000 10 4S 0.12403 -0.29975 0.00000 0.13538 0.00000 11 4PX 0.01088 -0.17531 0.00001 0.27563 0.00000 12 4PY 0.00000 0.00000 -0.00862 0.00000 0.33241 13 4PZ -0.07736 -0.11994 0.00000 0.13592 0.00000 14 5XX 0.04800 0.04319 0.00000 -0.02060 0.00000 15 5YY -0.04149 -0.03030 0.00000 -0.00315 0.00000 16 5ZZ 0.01182 0.01382 0.00000 0.02259 0.00000 17 5XY 0.00000 0.00000 0.00125 0.00000 -0.05018 18 5XZ 0.01652 0.04750 0.00000 -0.01372 0.00000 19 5YZ 0.00000 0.00000 0.00104 0.00000 0.00529 20 2 C 1S -0.00685 -0.02069 -0.05492 0.02402 -0.03011 21 2S -0.01200 -0.01281 0.04377 -0.05698 0.02224 22 2PX 0.01781 0.12465 0.04243 -0.05096 0.04753 23 2PY -0.01071 0.00390 0.06196 0.09537 0.12044 24 2PZ 0.15333 0.07398 0.11121 0.02479 0.11367 25 3S 0.20238 0.56526 1.00604 -0.07779 0.68575 26 3PX 0.15105 0.47280 0.24987 -0.07205 0.11493 27 3PY 0.01867 -0.31231 0.02260 0.21004 0.42922 28 3PZ 0.60582 0.24461 0.12752 0.04712 0.51074 29 4XX -0.01613 -0.00801 -0.00164 0.00472 0.00163 30 4YY 0.01068 0.01512 -0.00370 0.00232 0.00045 31 4ZZ -0.00008 -0.01433 -0.00992 -0.00149 -0.00812 32 4XY -0.00122 0.00329 0.00559 -0.00447 -0.00361 33 4XZ -0.00963 0.00491 0.01068 -0.00537 -0.00401 34 4YZ 0.00789 -0.00400 -0.00311 0.00088 0.00858 35 3 C 1S 0.02172 -0.01977 0.07688 -0.03870 0.01640 36 2S -0.04565 0.02992 -0.08107 0.05149 0.00763 37 2PX -0.10962 0.12122 0.04254 -0.04399 -0.10677 38 2PY -0.07973 0.03390 0.06542 0.03821 -0.22874 39 2PZ -0.19197 -0.09920 0.15819 -0.07842 -0.10974 40 3S -0.18200 0.21128 -1.32657 0.63674 -0.48333 41 3PX -0.49739 0.47892 0.26158 0.12163 -0.26753 42 3PY -0.35619 0.22410 0.27015 0.16800 -0.72906 43 3PZ -0.75658 -0.28240 0.43747 -0.45775 -0.48015 44 4XX -0.00671 -0.00441 0.00096 -0.01311 0.00121 45 4YY 0.01480 -0.00666 0.00019 0.00425 0.00042 46 4ZZ -0.00495 0.00189 0.01460 0.00215 0.00454 47 4XY 0.00384 -0.00334 -0.00589 0.00506 -0.00165 48 4XZ -0.00060 -0.01504 -0.00377 0.00098 -0.00870 49 4YZ 0.00040 0.00412 -0.00232 -0.01256 0.00609 50 4 C 1S -0.04195 0.06890 0.00000 0.04028 0.00000 51 2S 0.04799 -0.09522 0.00000 -0.03247 0.00000 52 2PX 0.01411 -0.00566 0.00000 -0.29984 0.00000 53 2PY 0.00000 0.00000 0.08977 0.00000 -0.06657 54 2PZ 0.02353 -0.20018 0.00000 0.19748 0.00000 55 3S 0.79663 -1.01310 -0.00001 -0.76892 0.00000 56 3PX 0.30635 -0.22641 -0.00002 -1.00409 0.00000 57 3PY -0.00001 0.00000 0.38431 -0.00001 -0.07728 58 3PZ 0.34480 -0.64246 0.00001 0.81404 0.00000 59 4XX 0.01068 -0.00551 0.00000 0.01167 0.00000 60 4YY -0.02092 0.00763 0.00000 -0.00026 0.00000 61 4ZZ 0.00564 0.01413 0.00000 0.00053 0.00000 62 4XY 0.00000 0.00000 0.00745 0.00000 -0.00476 63 4XZ 0.01485 -0.00264 0.00000 -0.00269 0.00000 64 4YZ 0.00000 0.00000 0.01422 0.00000 -0.01239 65 5 C 1S 0.02172 -0.01978 -0.07688 -0.03870 -0.01640 66 2S -0.04566 0.02992 0.08107 0.05149 -0.00763 67 2PX -0.10962 0.12122 -0.04254 -0.04399 0.10677 68 2PY 0.07973 -0.03389 0.06542 -0.03821 -0.22874 69 2PZ -0.19198 -0.09920 -0.15819 -0.07841 0.10974 70 3S -0.18205 0.21130 1.32658 0.63670 0.48333 71 3PX -0.49738 0.47891 -0.26158 0.12164 0.26753 72 3PY 0.35619 -0.22410 0.27014 -0.16801 -0.72905 73 3PZ -0.75658 -0.28240 -0.43748 -0.45773 0.48015 74 4XX -0.00671 -0.00441 -0.00096 -0.01311 -0.00121 75 4YY 0.01480 -0.00666 -0.00019 0.00425 -0.00042 76 4ZZ -0.00495 0.00189 -0.01460 0.00215 -0.00454 77 4XY -0.00384 0.00334 -0.00589 -0.00506 -0.00165 78 4XZ -0.00060 -0.01504 0.00377 0.00098 0.00870 79 4YZ -0.00040 -0.00412 -0.00232 0.01256 0.00609 80 6 C 1S -0.00685 -0.02069 0.05492 0.02402 0.03011 81 2S -0.01200 -0.01281 -0.04377 -0.05698 -0.02224 82 2PX 0.01781 0.12465 -0.04244 -0.05096 -0.04752 83 2PY 0.01069 -0.00389 0.06196 -0.09537 0.12044 84 2PZ 0.15332 0.07399 -0.11121 0.02479 -0.11367 85 3S 0.20242 0.56524 -1.00604 -0.07776 -0.68575 86 3PX 0.15105 0.47280 -0.24988 -0.07205 -0.11493 87 3PY -0.01871 0.31233 0.02259 -0.21004 0.42921 88 3PZ 0.60577 0.24462 -0.12752 0.04712 -0.51073 89 4XX -0.01613 -0.00801 0.00164 0.00472 -0.00163 90 4YY 0.01068 0.01512 0.00370 0.00232 -0.00045 91 4ZZ -0.00008 -0.01433 0.00992 -0.00149 0.00812 92 4XY 0.00122 -0.00329 0.00559 0.00447 -0.00361 93 4XZ -0.00963 0.00491 -0.01068 -0.00537 0.00401 94 4YZ -0.00790 0.00400 -0.00311 -0.00088 0.00858 95 7 H 1S -0.00172 -0.05226 -0.04810 0.00775 -0.05531 96 2S -0.70352 -0.50118 -0.72626 0.03494 -0.83842 97 8 H 1S 0.00568 0.06711 -0.00635 0.00855 -0.01513 98 2S 0.24475 0.48055 -0.24628 -0.19670 -0.42065 99 9 H 1S 0.05995 -0.04648 -0.05238 -0.01722 0.02948 100 2S 1.03992 -0.49002 -0.20019 -0.26949 1.23780 101 10 H 1S -0.02636 -0.00821 0.08018 -0.00388 0.00016 102 2S -0.76560 -0.47600 1.19603 -0.68004 -0.37141 103 11 H 1S 0.03280 0.08982 0.00000 -0.01856 0.00000 104 2S -0.44409 1.38287 -0.00001 -0.51469 0.00000 105 12 H 1S -0.01051 -0.03323 0.00000 0.08769 0.00000 106 2S -0.39203 0.09808 0.00003 1.86203 0.00000 107 13 H 1S 0.05995 -0.04648 0.05238 -0.01722 -0.02948 108 2S 1.03993 -0.49002 0.20018 -0.26949 -1.23780 109 14 H 1S -0.02636 -0.00821 -0.08018 -0.00388 -0.00016 110 2S -0.76560 -0.47600 -1.19604 -0.68000 0.37140 111 15 H 1S 0.00567 0.06712 0.00635 0.00855 0.01513 112 2S 0.24466 0.48058 0.24627 -0.19671 0.42065 113 16 H 1S -0.00171 -0.05226 0.04810 0.00775 0.05531 114 2S -0.70347 -0.50119 0.72627 0.03493 0.83842 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.21970 0.23282 0.25040 0.27383 0.37221 1 1 S 1S 0.00437 0.00000 0.00819 0.00000 -0.04349 2 2S 0.01033 0.00000 -0.01784 0.00000 0.04462 3 2PX 0.02140 0.00000 0.00854 0.00000 -0.20387 4 2PY 0.00000 -0.03755 0.00000 0.00031 0.00000 5 2PZ 0.00523 0.00000 -0.00428 0.00000 -0.06754 6 3S 0.14731 0.00000 0.15743 0.00000 -1.00735 7 3PX -0.07353 0.00000 -0.01031 0.00000 0.81165 8 3PY 0.00000 0.11102 0.00000 0.00166 0.00000 9 3PZ -0.01102 0.00000 -0.00660 0.00000 0.25614 10 4S -0.56783 0.00000 -0.00595 0.00000 1.56152 11 4PX -0.35389 0.00000 -0.19997 0.00000 -0.63825 12 4PY 0.00000 0.39252 0.00000 -0.06086 0.00001 13 4PZ -0.09134 0.00000 0.34624 0.00000 -0.10588 14 5XX 0.01118 0.00000 0.09809 0.00000 0.03780 15 5YY 0.01948 0.00000 -0.05259 0.00000 -0.16680 16 5ZZ -0.01349 0.00000 -0.03074 0.00000 0.01197 17 5XY 0.00000 0.00841 0.00000 -0.02382 0.00000 18 5XZ 0.04447 0.00000 -0.02179 0.00000 -0.04405 19 5YZ 0.00000 -0.07173 0.00000 0.07756 0.00000 20 2 C 1S -0.04419 -0.04263 -0.03829 0.01558 -0.00216 21 2S 0.01262 0.04051 0.01782 -0.00387 -0.01426 22 2PX -0.00786 0.26346 0.18633 -0.04521 0.03012 23 2PY 0.02737 -0.06645 0.05247 -0.04250 0.15457 24 2PZ -0.09826 0.02429 -0.14506 0.08302 0.01149 25 3S 0.99479 0.78273 0.90507 -0.43820 0.10249 26 3PX 0.36627 1.13559 0.85524 -0.32044 0.19911 27 3PY -0.23837 -0.31628 0.08057 -0.21574 0.18752 28 3PZ -0.34095 -0.08284 -0.57792 0.56600 0.10824 29 4XX -0.00859 -0.01553 -0.01989 0.00110 -0.02398 30 4YY 0.00467 -0.00113 0.01367 -0.00176 0.01566 31 4ZZ -0.00284 0.01020 -0.00011 0.00402 -0.00132 32 4XY 0.00915 0.00706 -0.00854 0.01671 0.00487 33 4XZ 0.00520 0.00919 0.00950 -0.02076 -0.00757 34 4YZ -0.01266 -0.00049 0.00288 -0.00864 0.00464 35 3 C 1S 0.09408 0.04151 0.02714 0.02398 0.00038 36 2S -0.05490 -0.02827 -0.02613 -0.02081 -0.06252 37 2PX -0.01572 0.16709 0.20680 -0.21977 0.09883 38 2PY 0.11764 0.07179 -0.13587 0.16866 0.10215 39 2PZ -0.07551 -0.16965 -0.08600 -0.11329 -0.00154 40 3S -1.96829 -0.80533 -0.60485 -0.53618 0.15133 41 3PX 0.15625 0.84007 0.98573 -1.12444 -0.06056 42 3PY 1.02501 0.25547 -0.62195 0.83338 -0.15655 43 3PZ -0.38176 -0.82464 -0.47912 -0.56596 -0.16755 44 4XX -0.00103 0.01547 0.01713 0.00507 -0.00504 45 4YY 0.01788 -0.00061 -0.02166 -0.00056 0.00795 46 4ZZ -0.00268 -0.00778 0.00469 -0.00168 -0.01447 47 4XY -0.01104 -0.00254 0.00105 -0.01747 -0.00533 48 4XZ -0.00825 -0.01489 -0.00286 0.01201 0.00067 49 4YZ -0.01172 -0.00254 -0.00634 -0.01360 0.00731 50 4 C 1S -0.12015 0.00000 0.02194 0.00000 -0.00192 51 2S 0.08254 0.00000 -0.02065 0.00000 0.04705 52 2PX -0.19006 0.00000 0.10288 0.00000 -0.09220 53 2PY 0.00000 0.04568 0.00000 0.38131 0.00000 54 2PZ -0.10822 0.00000 0.23050 0.00000 0.01811 55 3S 2.38590 -0.00001 -0.51151 -0.00002 -0.21614 56 3PX -1.34525 0.00001 0.23612 0.00001 0.04675 57 3PY 0.00000 0.28944 -0.00001 1.92057 0.00000 58 3PZ -0.55154 0.00000 1.01066 0.00001 0.08064 59 4XX -0.00839 0.00000 -0.01573 0.00000 -0.00946 60 4YY -0.01598 0.00000 0.01828 0.00000 -0.00253 61 4ZZ 0.00663 0.00000 -0.00084 0.00000 0.01483 62 4XY 0.00000 0.02282 0.00000 0.01810 0.00000 63 4XZ -0.01807 0.00000 0.00505 0.00000 -0.00021 64 4YZ 0.00000 -0.02065 0.00000 0.01641 0.00000 65 5 C 1S 0.09408 -0.04151 0.02714 -0.02398 0.00038 66 2S -0.05490 0.02827 -0.02613 0.02081 -0.06252 67 2PX -0.01572 -0.16709 0.20679 0.21977 0.09883 68 2PY -0.11764 0.07179 0.13587 0.16867 -0.10215 69 2PZ -0.07551 0.16965 -0.08600 0.11329 -0.00154 70 3S -1.96829 0.80534 -0.60486 0.53619 0.15133 71 3PX 0.15625 -0.84007 0.98572 1.12446 -0.06056 72 3PY -1.02501 0.25547 0.62194 0.83340 0.15655 73 3PZ -0.38175 0.82464 -0.47913 0.56596 -0.16755 74 4XX -0.00103 -0.01547 0.01713 -0.00507 -0.00504 75 4YY 0.01788 0.00061 -0.02166 0.00055 0.00795 76 4ZZ -0.00268 0.00778 0.00469 0.00168 -0.01447 77 4XY 0.01104 -0.00254 -0.00105 -0.01747 0.00533 78 4XZ -0.00825 0.01489 -0.00286 -0.01201 0.00067 79 4YZ 0.01172 -0.00254 0.00634 -0.01360 -0.00731 80 6 C 1S -0.04419 0.04263 -0.03829 -0.01558 -0.00216 81 2S 0.01262 -0.04051 0.01782 0.00388 -0.01426 82 2PX -0.00787 -0.26346 0.18633 0.04521 0.03012 83 2PY -0.02737 -0.06645 -0.05247 -0.04250 -0.15457 84 2PZ -0.09826 -0.02429 -0.14506 -0.08302 0.01149 85 3S 0.99479 -0.78274 0.90507 0.43821 0.10249 86 3PX 0.36627 -1.13559 0.85524 0.32045 0.19911 87 3PY 0.23836 -0.31628 -0.08057 -0.21574 -0.18752 88 3PZ -0.34096 0.08284 -0.57791 -0.56601 0.10824 89 4XX -0.00859 0.01553 -0.01989 -0.00110 -0.02398 90 4YY 0.00467 0.00113 0.01367 0.00176 0.01566 91 4ZZ -0.00284 -0.01020 -0.00011 -0.00402 -0.00132 92 4XY -0.00915 0.00706 0.00854 0.01671 -0.00487 93 4XZ 0.00520 -0.00919 0.00950 0.02076 -0.00757 94 4YZ 0.01266 -0.00049 -0.00288 -0.00864 -0.00464 95 7 H 1S 0.00521 0.04973 0.03032 -0.01220 -0.02525 96 2S 0.15486 -0.22859 0.36436 -0.39170 -0.11826 97 8 H 1S -0.02492 0.00627 0.05872 -0.05609 -0.01768 98 2S -0.31876 0.53340 -0.10369 0.24937 -0.26021 99 9 H 1S -0.01022 -0.03802 -0.03680 -0.06836 0.02699 100 2S 0.05010 -0.23727 0.25697 0.14694 -0.03301 101 10 H 1S -0.02946 -0.07349 0.01511 -0.02048 -0.05628 102 2S 0.14631 -0.65386 -0.16348 -0.51318 -0.11776 103 11 H 1S 0.04044 0.00000 -0.03944 0.00000 0.05169 104 2S -0.00380 0.00000 -0.98659 -0.00001 -0.03466 105 12 H 1S 0.02527 0.00000 -0.09534 0.00000 -0.02404 106 2S 0.11895 0.00000 0.06424 0.00000 0.14372 107 13 H 1S -0.01022 0.03802 -0.03680 0.06836 0.02699 108 2S 0.05010 0.23727 0.25697 -0.14694 -0.03301 109 14 H 1S -0.02946 0.07349 0.01511 0.02048 -0.05628 110 2S 0.14633 0.65386 -0.16349 0.51317 -0.11776 111 15 H 1S -0.02492 -0.00627 0.05871 0.05609 -0.01768 112 2S -0.31877 -0.53340 -0.10368 -0.24937 -0.26021 113 16 H 1S 0.00521 -0.04973 0.03032 0.01220 -0.02525 114 2S 0.15486 0.22858 0.36436 0.39170 -0.11826 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.40535 0.41363 0.42556 0.48430 0.50747 1 1 S 1S 0.00000 -0.02010 -0.03080 -0.00233 0.00000 2 2S 0.00000 -0.01615 -0.01709 0.00413 0.00000 3 2PX 0.00000 0.02060 0.20260 -0.02701 0.00000 4 2PY 0.27562 0.00000 0.00000 0.00000 -0.03091 5 2PZ 0.00000 0.26082 -0.09898 -0.02058 0.00000 6 3S 0.00000 -0.56556 -0.84594 -0.05797 0.00000 7 3PX 0.00000 -0.09625 -0.84721 0.11607 0.00000 8 3PY -1.15139 0.00001 0.00000 0.00000 0.12734 9 3PZ -0.00001 -1.07624 0.39367 0.07835 0.00000 10 4S 0.00000 1.40779 2.00389 0.25385 0.00000 11 4PX 0.00001 0.58249 1.60500 0.16965 0.00000 12 4PY 1.56094 -0.00001 0.00000 0.00000 -0.27115 13 4PZ 0.00001 1.48923 -0.15280 0.10312 0.00000 14 5XX 0.00000 -0.01343 -0.09756 -0.12854 0.00000 15 5YY 0.00000 -0.08783 -0.15692 0.21822 0.00000 16 5ZZ 0.00000 -0.01152 0.09276 -0.06569 0.00000 17 5XY -0.10350 0.00000 0.00000 0.00000 -0.09965 18 5XZ 0.00000 -0.11914 -0.06398 -0.09858 0.00000 19 5YZ -0.05665 0.00000 0.00000 0.00000 0.19290 20 2 C 1S -0.02946 -0.00949 -0.00950 -0.00518 0.00837 21 2S 0.17362 0.11882 0.14021 0.14181 0.03107 22 2PX 0.00019 0.05087 0.05740 0.29913 0.27332 23 2PY 0.03320 -0.05706 -0.03108 -0.31975 -0.03382 24 2PZ -0.02763 0.06567 -0.02990 0.05909 -0.30246 25 3S -0.12910 -0.32821 -0.52077 -0.28649 0.11810 26 3PX 0.05694 0.16938 0.21028 -0.25609 -0.41084 27 3PY -0.05341 0.30245 0.32500 0.41927 0.11115 28 3PZ 0.00439 -0.01683 0.20286 -0.16597 0.40902 29 4XX 0.00312 0.00280 -0.01909 0.02439 0.05434 30 4YY -0.03112 -0.00938 -0.00911 -0.04859 0.01249 31 4ZZ 0.03332 0.01324 0.03035 0.04794 -0.04325 32 4XY -0.04701 -0.03540 -0.03149 0.04652 -0.00708 33 4XZ -0.02214 -0.01090 -0.01491 -0.00172 -0.02253 34 4YZ -0.02333 -0.00935 -0.03319 0.02845 -0.00250 35 3 C 1S 0.01126 0.01517 0.01618 0.01094 0.00180 36 2S -0.00189 -0.05202 -0.05891 -0.00943 -0.04993 37 2PX -0.05922 0.00098 0.13844 -0.01380 -0.26488 38 2PY 0.07005 0.09072 0.08185 -0.02838 0.19362 39 2PZ 0.02998 0.06159 -0.01753 0.02639 0.00590 40 3S -0.21557 -0.17494 0.05213 0.17528 0.16100 41 3PX 0.12100 0.12135 0.15435 0.10690 0.38345 42 3PY 0.00734 -0.00150 0.18910 -0.02105 -0.33232 43 3PZ -0.12192 -0.06940 -0.28898 -0.01996 -0.01485 44 4XX 0.02714 0.00493 0.03035 0.04056 0.03446 45 4YY -0.00994 0.00414 0.01365 0.00306 -0.05588 46 4ZZ -0.01108 -0.01210 -0.03192 -0.02258 0.01269 47 4XY 0.01468 0.01271 0.02972 -0.02977 0.01681 48 4XZ 0.00401 -0.01215 0.00346 -0.02051 -0.03990 49 4YZ -0.00110 0.00075 0.00949 -0.00102 0.00955 50 4 C 1S 0.00000 -0.00933 -0.00147 -0.00926 0.00000 51 2S 0.00000 -0.01473 -0.05695 0.15097 0.00000 52 2PX 0.00000 0.04827 0.00245 -0.29549 0.00000 53 2PY -0.05285 0.00000 0.00000 0.00000 -0.36889 54 2PZ 0.00000 -0.02615 0.01002 0.06294 0.00000 55 3S 0.00000 0.06990 0.21891 -0.37769 0.00000 56 3PX 0.00000 -0.17283 -0.22931 0.16330 0.00000 57 3PY 0.24575 0.00000 0.00000 0.00000 0.39418 58 3PZ 0.00000 -0.07758 0.06081 -0.09928 0.00000 59 4XX 0.00000 -0.00751 -0.00707 -0.05779 0.00000 60 4YY 0.00000 -0.01912 -0.01355 0.02364 0.00000 61 4ZZ 0.00000 0.01074 0.00962 0.04754 0.00000 62 4XY 0.01757 0.00000 0.00000 0.00000 0.06196 63 4XZ 0.00000 -0.00499 0.00605 0.03522 0.00000 64 4YZ 0.00400 0.00000 0.00000 0.00000 0.02378 65 5 C 1S -0.01126 0.01517 0.01618 0.01094 -0.00180 66 2S 0.00189 -0.05202 -0.05891 -0.00943 0.04993 67 2PX 0.05922 0.00097 0.13844 -0.01380 0.26488 68 2PY 0.07005 -0.09072 -0.08185 0.02838 0.19362 69 2PZ -0.02998 0.06159 -0.01753 0.02639 -0.00590 70 3S 0.21557 -0.17494 0.05213 0.17529 -0.16101 71 3PX -0.12100 0.12135 0.15435 0.10689 -0.38345 72 3PY 0.00734 0.00150 -0.18910 0.02105 -0.33232 73 3PZ 0.12192 -0.06940 -0.28898 -0.01996 0.01485 74 4XX -0.02714 0.00493 0.03035 0.04056 -0.03446 75 4YY 0.00994 0.00414 0.01365 0.00306 0.05588 76 4ZZ 0.01108 -0.01210 -0.03192 -0.02258 -0.01269 77 4XY 0.01468 -0.01271 -0.02972 0.02977 0.01681 78 4XZ -0.00401 -0.01215 0.00346 -0.02051 0.03991 79 4YZ -0.00110 -0.00075 -0.00949 0.00102 0.00955 80 6 C 1S 0.02946 -0.00949 -0.00950 -0.00518 -0.00837 81 2S -0.17362 0.11882 0.14021 0.14181 -0.03107 82 2PX -0.00020 0.05087 0.05740 0.29913 -0.27332 83 2PY 0.03320 0.05706 0.03108 0.31975 -0.03382 84 2PZ 0.02763 0.06567 -0.02990 0.05909 0.30247 85 3S 0.12909 -0.32821 -0.52077 -0.28648 -0.11810 86 3PX -0.05694 0.16938 0.21028 -0.25609 0.41085 87 3PY -0.05341 -0.30245 -0.32500 -0.41927 0.11115 88 3PZ -0.00439 -0.01683 0.20286 -0.16597 -0.40903 89 4XX -0.00312 0.00280 -0.01909 0.02439 -0.05434 90 4YY 0.03112 -0.00938 -0.00911 -0.04859 -0.01249 91 4ZZ -0.03332 0.01324 0.03035 0.04794 0.04325 92 4XY -0.04700 0.03540 0.03149 -0.04652 -0.00708 93 4XZ 0.02214 -0.01090 -0.01491 -0.00172 0.02253 94 4YZ -0.02333 0.00935 0.03319 -0.02845 -0.00250 95 7 H 1S 0.06925 -0.02558 0.03082 0.15647 -0.19702 96 2S -0.15704 -0.34439 -0.20375 -0.01003 0.07429 97 8 H 1S 0.00558 0.03294 0.04481 -0.28083 0.06028 98 2S -0.36858 -0.06447 -0.10184 0.18710 -0.02007 99 9 H 1S 0.06192 0.05246 0.11517 -0.07975 -0.09510 100 2S -0.01370 -0.08627 -0.31616 0.00149 0.02579 101 10 H 1S -0.04817 -0.04297 -0.15949 -0.12934 0.07706 102 2S -0.01593 0.11198 -0.24972 0.02131 0.01285 103 11 H 1S 0.00000 0.06991 0.07939 0.19016 0.00000 104 2S 0.00000 0.08226 -0.04123 -0.00581 0.00000 105 12 H 1S 0.00000 -0.00555 -0.01598 -0.25746 0.00000 106 2S 0.00000 -0.02304 0.14027 0.30531 0.00000 107 13 H 1S -0.06192 0.05246 0.11517 -0.07975 0.09510 108 2S 0.01370 -0.08627 -0.31616 0.00149 -0.02579 109 14 H 1S 0.04817 -0.04297 -0.15949 -0.12934 -0.07706 110 2S 0.01594 0.11198 -0.24972 0.02131 -0.01285 111 15 H 1S -0.00558 0.03294 0.04481 -0.28083 -0.06028 112 2S 0.36858 -0.06448 -0.10184 0.18710 0.02007 113 16 H 1S -0.06925 -0.02558 0.03082 0.15647 0.19702 114 2S 0.15703 -0.34439 -0.20376 -0.01003 -0.07429 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.53892 0.55433 0.56118 0.59134 0.61251 1 1 S 1S 0.00877 0.00000 -0.01737 0.00000 -0.01672 2 2S 0.01891 0.00000 -0.00893 0.00000 0.01589 3 2PX 0.02738 0.00000 0.01769 0.00000 0.02457 4 2PY 0.00000 0.00368 0.00000 0.07922 0.00000 5 2PZ -0.00784 0.00000 0.02204 0.00000 0.02009 6 3S 0.27579 -0.00001 -0.48524 0.00000 -0.42507 7 3PX -0.03898 0.00000 -0.10898 0.00000 -0.01722 8 3PY 0.00000 -0.00371 0.00000 -0.24414 0.00000 9 3PZ 0.01491 0.00000 -0.09461 0.00000 -0.03802 10 4S -0.35849 0.00001 0.96750 0.00000 1.80395 11 4PX -0.28252 0.00001 0.43730 0.00000 0.77786 12 4PY 0.00000 0.15654 0.00000 0.87535 0.00000 13 4PZ 0.34090 0.00000 0.22382 0.00000 0.27362 14 5XX 0.33371 0.00000 -0.16982 0.00000 -0.02021 15 5YY 0.02877 0.00000 -0.02838 0.00000 0.12384 16 5ZZ -0.26765 0.00000 0.11815 0.00000 -0.04537 17 5XY 0.00000 0.07908 0.00000 0.13990 0.00000 18 5XZ -0.14206 0.00000 -0.02239 0.00000 0.09286 19 5YZ 0.00000 -0.13885 0.00000 0.18447 0.00000 20 2 C 1S -0.00797 0.00214 -0.01400 -0.02384 -0.01732 21 2S -0.01741 -0.00471 0.09059 0.18477 0.07823 22 2PX -0.22263 -0.21335 -0.04409 0.01749 -0.19364 23 2PY -0.12502 -0.02379 0.01349 -0.31028 -0.42433 24 2PZ 0.20713 0.22398 0.07524 -0.29005 -0.23231 25 3S -0.24535 -0.23663 -0.30966 -0.54038 -0.31691 26 3PX 0.30821 0.25040 0.13318 0.00927 0.42227 27 3PY 0.14659 0.12841 -0.01311 0.86931 1.05281 28 3PZ -0.45880 -0.38348 -0.00294 0.65700 0.53233 29 4XX -0.06351 -0.01308 -0.00791 -0.02266 0.00941 30 4YY 0.00587 0.00336 -0.01232 0.06397 0.02452 31 4ZZ 0.03712 0.00722 0.01605 -0.02286 -0.03399 32 4XY 0.01584 -0.00937 0.00099 0.04117 0.02542 33 4XZ 0.03663 0.03892 0.01071 0.02738 0.02431 34 4YZ 0.02899 -0.00028 -0.03164 0.01286 0.02450 35 3 C 1S -0.00291 -0.01938 0.00273 0.01611 0.00228 36 2S -0.15047 0.02011 0.08216 -0.20211 0.00053 37 2PX 0.33929 0.02989 0.21424 0.38211 0.17120 38 2PY 0.19111 0.23185 -0.42900 0.05816 0.01309 39 2PZ -0.05653 -0.36708 -0.00548 -0.20020 -0.25761 40 3S 0.35199 -0.39175 -0.18366 0.55798 -0.28149 41 3PX -0.53369 -0.22124 -0.26722 -0.58727 -0.13274 42 3PY -0.54266 -0.46701 0.79289 -0.36488 -0.05652 43 3PZ 0.26705 0.66439 -0.14730 0.29676 0.42923 44 4XX -0.04741 -0.04519 0.01239 -0.00135 -0.01572 45 4YY 0.03356 -0.04925 -0.01910 -0.01276 -0.02869 46 4ZZ -0.01862 0.06146 0.02626 0.00471 0.04146 47 4XY 0.00480 0.02761 -0.03150 -0.03348 0.00076 48 4XZ 0.04020 0.02801 0.01041 -0.01349 -0.01005 49 4YZ 0.00252 0.02783 -0.04534 0.00180 0.01913 50 4 C 1S 0.00675 0.00000 0.01735 0.00000 0.00061 51 2S 0.11945 0.00000 -0.08109 0.00000 -0.05197 52 2PX -0.25867 0.00000 -0.13099 0.00000 0.15218 53 2PY 0.00000 -0.42525 0.00001 0.26111 0.00000 54 2PZ -0.11162 -0.00001 -0.36143 0.00000 0.25276 55 3S -0.64068 0.00001 0.94336 0.00000 -0.06903 56 3PX 0.82239 0.00000 0.04340 0.00000 -0.40280 57 3PY 0.00000 0.67871 -0.00001 -0.48257 0.00000 58 3PZ 0.21120 0.00001 0.53694 0.00001 -0.57564 59 4XX 0.02282 0.00000 0.02175 0.00000 -0.02817 60 4YY -0.00127 0.00000 0.10411 0.00000 -0.00446 61 4ZZ -0.00789 0.00000 -0.08761 0.00000 0.01881 62 4XY 0.00000 0.03442 0.00000 0.01300 0.00000 63 4XZ 0.00764 0.00000 0.01803 0.00000 -0.02844 64 4YZ 0.00000 0.05436 0.00000 -0.00545 0.00000 65 5 C 1S -0.00291 0.01938 0.00273 -0.01611 0.00228 66 2S -0.15047 -0.02011 0.08215 0.20211 0.00054 67 2PX 0.33929 -0.02988 0.21424 -0.38211 0.17119 68 2PY -0.19111 0.23186 0.42899 0.05816 -0.01309 69 2PZ -0.05653 0.36709 -0.00549 0.20021 -0.25761 70 3S 0.35199 0.39174 -0.18366 -0.55798 -0.28149 71 3PX -0.53369 0.22123 -0.26723 0.58727 -0.13273 72 3PY 0.54266 -0.46703 -0.79287 -0.36489 0.05652 73 3PZ 0.26705 -0.66439 -0.14728 -0.29676 0.42923 74 4XX -0.04741 0.04519 0.01239 0.00135 -0.01572 75 4YY 0.03356 0.04925 -0.01910 0.01276 -0.02869 76 4ZZ -0.01862 -0.06146 0.02626 -0.00471 0.04146 77 4XY -0.00480 0.02761 0.03150 -0.03348 -0.00076 78 4XZ 0.04020 -0.02801 0.01041 0.01349 -0.01005 79 4YZ -0.00252 0.02783 0.04534 0.00180 -0.01913 80 6 C 1S -0.00797 -0.00214 -0.01400 0.02384 -0.01732 81 2S -0.01741 0.00471 0.09059 -0.18477 0.07823 82 2PX -0.22264 0.21335 -0.04409 -0.01749 -0.19364 83 2PY 0.12502 -0.02379 -0.01349 -0.31028 0.42433 84 2PZ 0.20713 -0.22398 0.07524 0.29005 -0.23231 85 3S -0.24535 0.23662 -0.30967 0.54038 -0.31690 86 3PX 0.30821 -0.25040 0.13318 -0.00927 0.42227 87 3PY -0.14659 0.12841 0.01310 0.86931 -1.05280 88 3PZ -0.45880 0.38348 -0.00295 -0.65700 0.53232 89 4XX -0.06351 0.01308 -0.00791 0.02266 0.00941 90 4YY 0.00587 -0.00336 -0.01232 -0.06397 0.02452 91 4ZZ 0.03712 -0.00722 0.01605 0.02286 -0.03399 92 4XY -0.01584 -0.00937 -0.00099 0.04118 -0.02542 93 4XZ 0.03663 -0.03892 0.01071 -0.02738 0.02431 94 4YZ -0.02899 -0.00028 0.03164 0.01286 -0.02450 95 7 H 1S 0.21520 0.00211 -0.02658 -0.23045 -0.24832 96 2S 0.04979 0.06411 -0.13878 -0.22689 -0.25992 97 8 H 1S -0.02954 0.11673 -0.05861 -0.11645 -0.10761 98 2S 0.07543 -0.07998 -0.04205 -0.35400 -0.24115 99 9 H 1S 0.11561 0.01648 -0.24141 -0.05813 -0.08093 100 2S 0.01187 0.09162 0.00531 0.23699 -0.00854 101 10 H 1S 0.01862 0.25520 0.09251 0.12333 0.14875 102 2S 0.11363 0.00393 -0.12282 0.02164 0.02616 103 11 H 1S -0.08527 -0.00001 -0.32475 0.00000 0.04779 104 2S 0.02129 0.00000 0.02868 0.00000 0.15504 105 12 H 1S 0.06985 0.00000 -0.00646 0.00000 0.11015 106 2S -0.14084 0.00000 0.05901 0.00000 0.13866 107 13 H 1S 0.11561 -0.01648 -0.24141 0.05812 -0.08093 108 2S 0.01187 -0.09162 0.00531 -0.23699 -0.00855 109 14 H 1S 0.01862 -0.25520 0.09252 -0.12333 0.14875 110 2S 0.11363 -0.00393 -0.12282 -0.02165 0.02616 111 15 H 1S -0.02954 -0.11673 -0.05861 0.11645 -0.10761 112 2S 0.07543 0.07998 -0.04206 0.35400 -0.24115 113 16 H 1S 0.21520 -0.00211 -0.02658 0.23045 -0.24832 114 2S 0.04979 -0.06412 -0.13878 0.22689 -0.25992 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.64699 0.66715 0.68362 0.71973 0.72685 1 1 S 1S 0.00130 -0.00646 0.00000 0.00000 -0.01237 2 2S 0.01136 -0.01258 0.00000 0.00000 -0.01481 3 2PX 0.02079 -0.00823 0.00000 0.00000 0.02016 4 2PY 0.00000 0.00000 -0.04422 -0.01256 0.00000 5 2PZ 0.02413 -0.03221 0.00000 0.00000 -0.01899 6 3S 0.06151 -0.19716 0.00000 0.00000 -0.38101 7 3PX -0.07310 -0.03848 0.00000 0.00000 -0.08723 8 3PY 0.00000 0.00000 0.13099 -0.00613 0.00000 9 3PZ -0.09116 0.10543 0.00000 0.00000 0.09624 10 4S -0.20480 -0.15428 0.00000 -0.00001 1.37162 11 4PX 0.07842 -0.00072 0.00000 0.00000 0.48115 12 4PY 0.00000 0.00000 -0.87894 -0.41242 0.00000 13 4PZ -0.15255 -0.00827 0.00000 0.00000 0.34888 14 5XX 0.01516 -0.28267 0.00000 0.00000 -0.01186 15 5YY -0.09020 0.26017 0.00000 0.00000 -0.06606 16 5ZZ 0.10912 -0.06496 0.00000 0.00000 0.04174 17 5XY 0.00000 0.00000 -0.11235 -0.22098 0.00000 18 5XZ 0.16499 -0.29393 0.00000 0.00000 -0.12745 19 5YZ 0.00000 0.00000 -0.10984 0.20993 0.00000 20 2 C 1S -0.01472 -0.00692 -0.00035 -0.01054 0.01302 21 2S 0.09990 -0.01902 0.10613 0.10177 -0.10449 22 2PX 0.19916 0.28216 0.50452 0.24744 -0.43332 23 2PY -0.00557 0.11446 0.09494 0.24071 -0.15326 24 2PZ -0.27285 0.26100 0.07065 -0.05948 0.21620 25 3S -0.23618 0.06518 -0.47899 -0.70139 0.50944 26 3PX -0.37607 -0.41834 -1.19739 -0.70992 1.19373 27 3PY -0.03459 -0.11272 -0.19769 -0.75016 0.39191 28 3PZ 0.59847 -0.74331 -0.25835 0.21584 -0.57109 29 4XX -0.02102 0.02332 -0.04256 -0.03591 0.04145 30 4YY 0.02426 -0.05359 -0.00192 0.00252 -0.03024 31 4ZZ -0.01329 0.01168 0.03169 0.01242 0.00250 32 4XY 0.01953 -0.02005 -0.02894 -0.00898 0.00010 33 4XZ -0.00915 0.05496 0.01477 0.01483 -0.02831 34 4YZ -0.01806 -0.00464 -0.01349 -0.05116 -0.01201 35 3 C 1S 0.03458 0.02191 0.03082 -0.00002 -0.01374 36 2S -0.23366 -0.12925 -0.21160 -0.00829 0.05240 37 2PX -0.01107 -0.08752 0.09819 0.44465 -0.49556 38 2PY 0.37742 0.08379 0.23618 -0.37298 0.21571 39 2PZ -0.14777 -0.43994 -0.19101 -0.11847 -0.00424 40 3S 0.96366 -0.12328 0.93967 -0.26181 -0.45532 41 3PX -0.20133 0.42745 -0.42831 -1.27527 1.39084 42 3PY -0.83072 0.00498 -0.70820 1.24828 -0.37934 43 3PZ 0.25585 0.97979 0.78163 0.09446 -0.22486 44 4XX 0.01422 -0.01134 0.04123 0.02013 -0.02883 45 4YY 0.02838 -0.03025 -0.00819 -0.02782 -0.00045 46 4ZZ -0.01208 0.03687 -0.01337 -0.00048 0.01365 47 4XY -0.04292 0.01418 -0.00750 0.02964 -0.02880 48 4XZ -0.00226 -0.01450 0.01255 -0.01276 0.02935 49 4YZ -0.02031 -0.01059 -0.00187 0.00843 -0.02761 50 4 C 1S -0.04401 -0.02337 0.00000 0.00000 -0.03031 51 2S 0.35221 0.11080 0.00000 0.00000 0.15464 52 2PX -0.59121 0.13310 0.00000 0.00000 -0.03409 53 2PY 0.00000 0.00000 0.51570 -0.56436 0.00000 54 2PZ -0.37346 -0.01669 0.00000 0.00000 -0.09542 55 3S -0.92914 -0.56848 0.00001 0.00000 -0.77180 56 3PX 1.45424 -0.58963 0.00000 0.00000 0.17601 57 3PY -0.00001 -0.00001 -1.01535 1.84482 0.00000 58 3PZ 0.86491 -0.24219 0.00000 0.00000 0.49774 59 4XX 0.01452 0.03076 0.00000 0.00000 -0.01145 60 4YY -0.02674 -0.04696 0.00000 0.00000 0.00005 61 4ZZ -0.00067 -0.00344 0.00000 0.00000 -0.00416 62 4XY 0.00000 0.00000 0.05561 -0.06463 0.00000 63 4XZ -0.00071 -0.06862 0.00000 0.00000 -0.01751 64 4YZ 0.00000 0.00000 0.03180 -0.02432 0.00000 65 5 C 1S 0.03458 0.02191 -0.03082 0.00002 -0.01374 66 2S -0.23366 -0.12924 0.21161 0.00828 0.05240 67 2PX -0.01107 -0.08752 -0.09819 -0.44464 -0.49557 68 2PY -0.37742 -0.08379 0.23619 -0.37299 -0.21571 69 2PZ -0.14777 -0.43994 0.19101 0.11847 -0.00424 70 3S 0.96366 -0.12330 -0.93968 0.26181 -0.45532 71 3PX -0.20133 0.42746 0.42831 1.27526 1.39084 72 3PY 0.83071 -0.00499 -0.70821 1.24829 0.37934 73 3PZ 0.25584 0.97978 -0.78164 -0.09445 -0.22486 74 4XX 0.01422 -0.01134 -0.04123 -0.02013 -0.02883 75 4YY 0.02838 -0.03025 0.00819 0.02782 -0.00045 76 4ZZ -0.01208 0.03687 0.01337 0.00048 0.01365 77 4XY 0.04292 -0.01418 -0.00750 0.02964 0.02880 78 4XZ -0.00226 -0.01450 -0.01255 0.01276 0.02935 79 4YZ 0.02031 0.01059 -0.00187 0.00843 0.02761 80 6 C 1S -0.01472 -0.00692 0.00035 0.01054 0.01302 81 2S 0.09990 -0.01902 -0.10613 -0.10177 -0.10449 82 2PX 0.19916 0.28215 -0.50453 -0.24743 -0.43332 83 2PY 0.00557 -0.11446 0.09494 0.24071 0.15326 84 2PZ -0.27285 0.26100 -0.07065 0.05948 0.21620 85 3S -0.23618 0.06518 0.47900 0.70139 0.50944 86 3PX -0.37607 -0.41833 1.19739 0.70992 1.19373 87 3PY 0.03458 0.11272 -0.19769 -0.75015 -0.39191 88 3PZ 0.59847 -0.74331 0.25835 -0.21584 -0.57109 89 4XX -0.02102 0.02332 0.04256 0.03591 0.04145 90 4YY 0.02426 -0.05359 0.00192 -0.00252 -0.03024 91 4ZZ -0.01329 0.01168 -0.03169 -0.01242 0.00250 92 4XY -0.01953 0.02005 -0.02894 -0.00898 -0.00010 93 4XZ -0.00915 0.05496 -0.01477 -0.01483 -0.02831 94 4YZ 0.01806 0.00464 -0.01349 -0.05116 0.01201 95 7 H 1S -0.10806 0.00390 0.10903 0.03166 0.00785 96 2S -0.18810 0.26107 0.14843 -0.03100 0.13759 97 8 H 1S 0.04464 -0.00268 0.14614 0.04109 0.04348 98 2S 0.10901 -0.15932 -0.07175 0.18446 -0.00103 99 9 H 1S -0.02070 0.04565 0.26749 -0.00894 -0.24629 100 2S 0.22827 -0.17312 0.26789 -0.24023 -0.09827 101 10 H 1S 0.12770 0.18074 0.12325 -0.04427 -0.04372 102 2S 0.11806 0.33333 0.36225 0.01649 -0.13676 103 11 H 1S -0.23412 -0.13545 0.00000 0.00000 -0.19556 104 2S -0.39119 0.20330 0.00000 0.00000 -0.17201 105 12 H 1S -0.13318 0.24943 0.00000 0.00000 -0.27233 106 2S -0.35656 0.06794 0.00000 0.00000 -0.03839 107 13 H 1S -0.02070 0.04565 -0.26749 0.00894 -0.24629 108 2S 0.22827 -0.17312 -0.26789 0.24023 -0.09827 109 14 H 1S 0.12770 0.18074 -0.12325 0.04427 -0.04372 110 2S 0.11806 0.33332 -0.36225 -0.01649 -0.13676 111 15 H 1S 0.04464 -0.00268 -0.14614 -0.04109 0.04348 112 2S 0.10901 -0.15932 0.07176 -0.18446 -0.00103 113 16 H 1S -0.10806 0.00390 -0.10902 -0.03166 0.00786 114 2S -0.18811 0.26107 -0.14843 0.03100 0.13759 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.77357 0.80084 0.85226 0.86028 0.86608 1 1 S 1S 0.00000 -0.00047 -0.00490 0.00000 0.00224 2 2S 0.00000 0.00681 0.02061 0.00000 0.00930 3 2PX 0.00000 -0.00510 0.04277 0.00000 0.00407 4 2PY 0.00474 0.00000 0.00000 -0.01911 0.00000 5 2PZ 0.00000 -0.03056 0.01683 0.00000 -0.01875 6 3S 0.00000 0.00452 -0.07787 0.00000 0.08528 7 3PX 0.00000 0.04771 -0.20764 0.00000 -0.00831 8 3PY 0.01216 0.00000 0.00000 0.09220 0.00000 9 3PZ 0.00000 0.13590 -0.08432 0.00000 0.10160 10 4S 0.00000 0.27810 -0.35687 0.00000 -0.42669 11 4PX 0.00000 0.12051 0.02126 0.00000 -0.10671 12 4PY -0.43585 0.00000 0.00000 0.10471 0.00000 13 4PZ 0.00000 -0.21866 -0.04880 0.00000 -0.06773 14 5XX 0.00000 0.08856 0.05695 0.00000 0.20146 15 5YY 0.00000 0.19265 0.31068 0.00000 -0.13044 16 5ZZ 0.00000 -0.26207 -0.35395 0.00000 -0.04752 17 5XY 0.25083 0.00000 0.00000 0.05208 0.00000 18 5XZ 0.00000 -0.31571 0.13974 0.00000 0.21510 19 5YZ -0.22505 0.00000 0.00000 -0.07347 0.00000 20 2 C 1S -0.00134 -0.00008 -0.01319 0.00534 -0.00073 21 2S -0.09379 -0.21126 0.00605 0.15177 0.15927 22 2PX 0.27264 0.06909 -0.03553 -0.15809 0.21121 23 2PY -0.20235 -0.11437 0.41245 0.37637 -0.18668 24 2PZ 0.20495 -0.18929 0.07443 -0.42169 0.49910 25 3S 0.12153 0.93492 -0.24739 -0.49546 -0.43814 26 3PX -0.96009 0.10193 -0.08634 0.44819 -0.57779 27 3PY 0.97474 0.49619 -0.47239 -0.82755 0.29522 28 3PZ -0.12351 0.52612 0.15443 0.90645 -0.85856 29 4XX -0.02475 0.02896 0.03050 0.00374 0.02369 30 4YY -0.01106 -0.01957 0.00143 -0.06057 0.08738 31 4ZZ 0.02051 -0.02813 -0.03087 0.07603 -0.08925 32 4XY 0.02462 -0.03700 0.05645 0.03625 -0.02298 33 4XZ -0.02604 0.03056 -0.00402 0.02296 0.00124 34 4YZ 0.07990 0.05654 0.02775 0.01207 -0.02606 35 3 C 1S -0.01643 0.00719 -0.01620 0.00292 0.00431 36 2S 0.14144 -0.14113 -0.04864 0.07497 0.07520 37 2PX 0.25864 0.02433 0.15841 0.18074 0.10321 38 2PY 0.19466 0.13441 0.21670 0.23215 0.04998 39 2PZ 0.29116 0.37960 0.00922 0.29489 0.02983 40 3S -0.26874 0.30386 0.13843 -0.26455 -0.06467 41 3PX -1.01215 0.36353 -0.29340 -0.54885 -0.29030 42 3PY -0.69013 -0.34591 -0.16098 -0.38450 -0.04354 43 3PZ -0.48358 -1.31448 -0.20041 -0.67682 0.12345 44 4XX 0.05684 -0.02051 0.01280 -0.01072 0.00496 45 4YY -0.04082 -0.02028 -0.00532 -0.05333 -0.00487 46 4ZZ -0.00759 0.01888 -0.02017 0.07193 0.02116 47 4XY 0.00513 0.01746 -0.03735 -0.04134 -0.03006 48 4XZ 0.00142 -0.03492 -0.01322 0.01549 -0.01823 49 4YZ 0.03764 -0.02340 -0.00132 -0.02115 0.00932 50 4 C 1S 0.00000 0.00239 -0.01295 0.00000 -0.01385 51 2S 0.00000 -0.03985 -0.05508 0.00000 0.32248 52 2PX 0.00000 0.38346 0.18616 0.00000 0.23950 53 2PY -0.40615 0.00000 0.00000 0.02650 0.00000 54 2PZ 0.00000 -0.67475 0.19475 0.00000 -0.18850 55 3S 0.00000 -0.12857 0.05775 0.00000 -0.47796 56 3PX 0.00000 -1.06647 0.05782 0.00000 -0.60745 57 3PY 1.10955 -0.00001 0.00000 0.21073 0.00000 58 3PZ 0.00001 1.95380 -0.12021 0.00000 0.26300 59 4XX 0.00000 0.00461 -0.00477 0.00000 -0.08220 60 4YY 0.00000 -0.02358 0.03190 0.00000 0.05432 61 4ZZ 0.00000 0.00801 -0.03994 0.00000 0.06181 62 4XY 0.03900 0.00000 0.00000 -0.02007 0.00000 63 4XZ 0.00000 -0.03027 0.00907 0.00000 0.05238 64 4YZ -0.03118 0.00000 0.00000 0.04918 0.00000 65 5 C 1S 0.01643 0.00719 -0.01620 -0.00292 0.00431 66 2S -0.14145 -0.14113 -0.04864 -0.07497 0.07519 67 2PX -0.25864 0.02433 0.15841 -0.18074 0.10321 68 2PY 0.19466 -0.13442 -0.21670 0.23215 -0.04998 69 2PZ -0.29116 0.37961 0.00922 -0.29489 0.02982 70 3S 0.26875 0.30386 0.13843 0.26455 -0.06466 71 3PX 1.01215 0.36352 -0.29339 0.54886 -0.29029 72 3PY -0.69012 0.34591 0.16097 -0.38450 0.04354 73 3PZ 0.48357 -1.31449 -0.20041 0.67682 0.12346 74 4XX -0.05684 -0.02051 0.01280 0.01072 0.00496 75 4YY 0.04082 -0.02028 -0.00532 0.05334 -0.00487 76 4ZZ 0.00759 0.01888 -0.02017 -0.07193 0.02116 77 4XY 0.00513 -0.01745 0.03735 -0.04135 0.03006 78 4XZ -0.00142 -0.03492 -0.01322 -0.01549 -0.01823 79 4YZ 0.03764 0.02340 0.00132 -0.02115 -0.00932 80 6 C 1S 0.00134 -0.00008 -0.01319 -0.00534 -0.00073 81 2S 0.09379 -0.21126 0.00605 -0.15177 0.15927 82 2PX -0.27264 0.06909 -0.03553 0.15809 0.21121 83 2PY -0.20235 0.11437 -0.41245 0.37637 0.18668 84 2PZ -0.20495 -0.18928 0.07443 0.42169 0.49910 85 3S -0.12152 0.93493 -0.24740 0.49547 -0.43815 86 3PX 0.96009 0.10193 -0.08634 -0.44818 -0.57779 87 3PY 0.97474 -0.49620 0.47239 -0.82756 -0.29522 88 3PZ 0.12351 0.52612 0.15443 -0.90645 -0.85857 89 4XX 0.02475 0.02896 0.03050 -0.00374 0.02369 90 4YY 0.01106 -0.01957 0.00143 0.06057 0.08738 91 4ZZ -0.02051 -0.02813 -0.03087 -0.07603 -0.08925 92 4XY 0.02462 0.03700 -0.05645 0.03625 0.02298 93 4XZ 0.02604 0.03056 -0.00402 -0.02296 0.00124 94 4YZ 0.07990 -0.05654 -0.02775 0.01207 0.02606 95 7 H 1S -0.01623 -0.02349 -0.25490 0.34861 -0.42310 96 2S -0.02712 -0.37652 0.07606 -0.77181 1.09411 97 8 H 1S -0.31008 -0.05403 -0.41821 -0.19385 0.29603 98 2S -0.48227 -0.26764 0.58583 1.08361 -0.75174 99 9 H 1S -0.04421 -0.09188 -0.29172 -0.18785 -0.06287 100 2S 0.70155 0.27616 0.39639 0.81845 0.24988 101 10 H 1S -0.04810 0.16139 -0.20902 0.33219 0.05353 102 2S -0.18253 -0.82241 -0.09420 -0.65825 -0.01187 103 11 H 1S 0.00000 0.14376 -0.30054 0.00000 0.18441 104 2S 0.00000 -0.98131 0.22395 -0.00001 -0.29180 105 12 H 1S 0.00000 0.04244 -0.23554 0.00000 -0.32973 106 2S 0.00000 0.89609 0.04700 0.00000 0.97592 107 13 H 1S 0.04421 -0.09188 -0.29172 0.18786 -0.06287 108 2S -0.70155 0.27616 0.39639 -0.81845 0.24987 109 14 H 1S 0.04811 0.16139 -0.20902 -0.33219 0.05352 110 2S 0.18252 -0.82242 -0.09420 0.65826 -0.01186 111 15 H 1S 0.31008 -0.05403 -0.41821 0.19385 0.29603 112 2S 0.48227 -0.26764 0.58583 -1.08361 -0.75174 113 16 H 1S 0.01623 -0.02349 -0.25490 -0.34861 -0.42310 114 2S 0.02711 -0.37652 0.07607 0.77181 1.09411 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.87711 0.88129 0.89963 0.91567 0.94199 1 1 S 1S 0.00000 -0.00213 0.00000 0.00571 0.00000 2 2S 0.00000 0.00838 0.00000 0.00228 0.00000 3 2PX 0.00000 0.01663 0.00000 -0.00338 0.00000 4 2PY -0.00616 0.00000 0.02451 0.00000 -0.01265 5 2PZ 0.00000 -0.02059 0.00000 0.00110 0.00000 6 3S 0.00000 -0.03982 0.00000 0.17896 0.00000 7 3PX 0.00000 -0.06653 0.00000 0.00097 0.00000 8 3PY 0.02244 0.00000 -0.14950 0.00000 0.06885 9 3PZ 0.00000 0.09987 0.00000 -0.01251 0.00000 10 4S 0.00001 -0.02411 0.00000 -0.72834 0.00000 11 4PX 0.00000 0.04223 0.00000 -0.14761 0.00000 12 4PY 0.26406 0.00000 -0.06342 0.00000 -0.08402 13 4PZ 0.00000 -0.15064 0.00000 -0.34165 0.00000 14 5XX 0.00000 0.02552 0.00000 0.34888 0.00000 15 5YY 0.00000 -0.05779 0.00000 -0.36039 0.00000 16 5ZZ 0.00000 0.05333 0.00000 -0.01736 0.00000 17 5XY -0.28817 0.00000 0.18721 0.00000 -0.32255 18 5XZ 0.00000 -0.12404 0.00000 -0.31849 0.00000 19 5YZ -0.09625 0.00000 0.13197 0.00000 0.37396 20 2 C 1S 0.00478 -0.01080 0.00111 0.00882 0.00463 21 2S -0.19046 0.21637 0.37413 -0.12416 -0.10618 22 2PX -0.00212 0.08096 0.08977 0.15592 -0.08471 23 2PY -0.35207 -0.05852 0.32340 -0.07741 -0.08966 24 2PZ 0.05313 0.10739 0.42300 -0.21925 0.04611 25 3S 0.46692 -0.24643 -1.09391 0.21051 0.44049 26 3PX 0.13666 -0.02991 -0.08675 -0.85536 0.29412 27 3PY 0.42622 -0.05788 -0.71226 -0.10005 0.22478 28 3PZ 0.06775 -0.10683 -0.82943 0.50589 -0.32886 29 4XX -0.02921 0.03183 0.09988 -0.04463 0.00327 30 4YY 0.04575 0.00568 0.03995 -0.01758 -0.03872 31 4ZZ -0.05053 -0.01896 -0.07544 0.03584 0.02507 32 4XY -0.09022 -0.00371 0.03902 -0.05533 0.02012 33 4XZ 0.02812 0.00542 0.02171 -0.03311 -0.03679 34 4YZ -0.07648 -0.00106 -0.04069 0.00495 -0.05773 35 3 C 1S 0.00441 0.01651 -0.00776 -0.01063 -0.01503 36 2S -0.05641 -0.15302 0.06531 0.36564 0.66064 37 2PX 0.16785 0.04801 0.05763 0.12217 0.16231 38 2PY 0.05012 0.09631 0.08542 0.08782 0.39511 39 2PZ 0.42879 0.44995 0.10426 -0.16044 -0.14624 40 3S -0.16802 0.30143 0.28521 -0.47987 -1.66863 41 3PX -0.50923 -0.08515 0.20614 -0.62795 -0.03491 42 3PY 0.05825 -0.03373 -0.01952 0.22206 -1.01219 43 3PZ -1.04102 -0.72132 -0.00639 0.53199 0.30100 44 4XX -0.04750 -0.03650 -0.02528 0.06653 0.07492 45 4YY -0.02475 -0.04590 -0.02777 -0.02255 0.03381 46 4ZZ 0.05703 0.07572 0.06546 0.00539 -0.02862 47 4XY 0.01767 0.00092 -0.07097 -0.05293 -0.05553 48 4XZ -0.00410 -0.02054 -0.05904 0.00078 0.00962 49 4YZ -0.05472 -0.04814 -0.04626 -0.05412 0.00077 50 4 C 1S 0.00000 -0.00675 0.00000 -0.01052 0.00000 51 2S 0.00000 0.15624 0.00000 0.56486 0.00000 52 2PX 0.00000 -0.29365 0.00000 0.33901 0.00000 53 2PY -0.00849 0.00000 0.16830 0.00000 0.06712 54 2PZ -0.00001 0.60336 0.00000 0.25539 0.00000 55 3S 0.00000 -0.16776 0.00000 -0.89710 0.00000 56 3PX 0.00000 0.29405 0.00000 -0.81974 0.00000 57 3PY 0.66098 0.00001 -0.71727 0.00000 -0.39745 58 3PZ 0.00001 -1.03339 0.00000 -0.88409 0.00000 59 4XX 0.00000 0.07588 0.00000 -0.02839 0.00000 60 4YY 0.00000 0.02497 0.00000 0.14563 0.00000 61 4ZZ 0.00000 -0.08401 0.00000 -0.02491 0.00000 62 4XY -0.02720 0.00000 -0.02182 0.00000 0.00475 63 4XZ 0.00000 -0.08997 0.00000 -0.02213 0.00000 64 4YZ 0.02260 0.00000 0.00238 0.00000 -0.05373 65 5 C 1S -0.00441 0.01651 0.00776 -0.01063 0.01503 66 2S 0.05642 -0.15301 -0.06531 0.36565 -0.66064 67 2PX -0.16786 0.04801 -0.05763 0.12217 -0.16231 68 2PY 0.05012 -0.09631 0.08542 -0.08782 0.39512 69 2PZ -0.42880 0.44994 -0.10426 -0.16044 0.14624 70 3S 0.16802 0.30144 -0.28521 -0.47988 1.66863 71 3PX 0.50925 -0.08514 -0.20615 -0.62795 0.03492 72 3PY 0.05825 0.03373 -0.01952 -0.22206 -1.01219 73 3PZ 1.04103 -0.72129 0.00638 0.53200 -0.30100 74 4XX 0.04751 -0.03650 0.02528 0.06653 -0.07492 75 4YY 0.02475 -0.04590 0.02777 -0.02255 -0.03381 76 4ZZ -0.05703 0.07572 -0.06546 0.00539 0.02862 77 4XY 0.01767 -0.00092 -0.07097 0.05293 -0.05553 78 4XZ 0.00410 -0.02054 0.05904 0.00078 -0.00962 79 4YZ -0.05473 0.04814 -0.04626 0.05412 0.00077 80 6 C 1S -0.00478 -0.01080 -0.00111 0.00882 -0.00463 81 2S 0.19045 0.21638 -0.37412 -0.12416 0.10618 82 2PX 0.00212 0.08097 -0.08977 0.15592 0.08471 83 2PY -0.35207 0.05852 0.32340 0.07741 -0.08966 84 2PZ -0.05314 0.10740 -0.42300 -0.21925 -0.04612 85 3S -0.46690 -0.24645 1.09390 0.21051 -0.44049 86 3PX -0.13665 -0.02992 0.08675 -0.85537 -0.29412 87 3PY 0.42622 0.05789 -0.71225 0.10005 0.22478 88 3PZ -0.06775 -0.10683 0.82943 0.50589 0.32887 89 4XX 0.02921 0.03183 -0.09988 -0.04463 -0.00327 90 4YY -0.04576 0.00568 -0.03995 -0.01758 0.03872 91 4ZZ 0.05053 -0.01896 0.07544 0.03584 -0.02507 92 4XY -0.09022 0.00371 0.03902 0.05533 0.02012 93 4XZ -0.02812 0.00542 -0.02171 -0.03311 0.03679 94 4YZ -0.07648 0.00106 -0.04069 -0.00495 -0.05773 95 7 H 1S -0.02339 -0.10713 -0.44695 0.21686 0.16536 96 2S 0.04172 0.29609 1.25927 -0.55876 -0.05538 97 8 H 1S 0.53197 0.05652 0.00334 0.13362 0.07985 98 2S -0.89544 0.00244 0.34197 -0.25055 -0.14142 99 9 H 1S -0.13450 -0.14297 -0.37905 -0.27390 -0.30798 100 2S 0.45040 0.36079 0.45603 0.47639 1.03641 101 10 H 1S 0.28620 0.36592 0.12516 -0.13898 -0.36785 102 2S -0.96286 -0.95723 -0.33919 0.48454 0.90406 103 11 H 1S 0.00001 -0.38320 0.00000 -0.33647 0.00000 104 2S -0.00002 1.24039 0.00000 1.11385 0.00000 105 12 H 1S 0.00000 0.41319 0.00000 -0.21405 0.00000 106 2S 0.00001 -0.87017 0.00000 0.75268 0.00000 107 13 H 1S 0.13451 -0.14297 0.37905 -0.27390 0.30798 108 2S -0.45042 0.36078 -0.45603 0.47639 -1.03641 109 14 H 1S -0.28621 0.36591 -0.12516 -0.13899 0.36785 110 2S 0.96289 -0.95720 0.33919 0.48455 -0.90406 111 15 H 1S -0.53198 0.05650 -0.00334 0.13362 -0.07985 112 2S 0.89544 0.00245 -0.34196 -0.25055 0.14142 113 16 H 1S 0.02339 -0.10713 0.44695 0.21686 -0.16536 114 2S -0.04174 0.29610 -1.25926 -0.55876 0.05537 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.95752 0.96140 0.97123 0.98755 1.01819 1 1 S 1S 0.00081 0.00453 0.00000 -0.01105 0.01533 2 2S 0.00820 0.00063 0.00000 -0.01770 0.00894 3 2PX -0.00620 0.00509 0.00000 0.00888 -0.05228 4 2PY 0.00000 0.00000 -0.00500 0.00000 0.00000 5 2PZ 0.00719 -0.00893 0.00000 0.00101 -0.00493 6 3S 0.05777 0.11966 0.00000 -0.34312 0.44351 7 3PX 0.01955 -0.01774 0.00000 -0.09590 0.31298 8 3PY 0.00000 0.00000 0.03314 0.00000 -0.00001 9 3PZ -0.04710 0.06215 0.00000 -0.01834 0.05307 10 4S -0.38930 -0.18225 0.00000 0.52370 -0.21089 11 4PX -0.36597 0.07090 0.00000 0.42105 -0.45232 12 4PY 0.00000 0.00001 0.40350 0.00000 0.00001 13 4PZ 0.08423 -0.16880 0.00000 -0.05348 -0.04271 14 5XX -0.39196 0.37535 -0.00001 0.40358 -0.31226 15 5YY 0.23695 -0.26754 0.00001 0.02063 0.25299 16 5ZZ 0.12501 -0.06971 0.00000 -0.52166 0.14228 17 5XY 0.00000 0.00000 0.02937 0.00000 0.00001 18 5XZ 0.11807 -0.28219 0.00000 0.13751 -0.19659 19 5YZ 0.00000 0.00001 0.73733 0.00000 0.00000 20 2 C 1S 0.00930 -0.00644 0.00966 0.00106 -0.01196 21 2S -0.45007 0.52137 -0.04798 -0.61546 0.24839 22 2PX 0.06342 -0.04736 -0.08269 0.21155 -0.04032 23 2PY -0.10161 0.09203 0.04765 -0.15617 -0.18345 24 2PZ 0.04649 0.04581 0.19445 0.03243 0.02235 25 3S 1.12036 -0.91852 -0.00609 1.27031 0.21410 26 3PX 0.12029 -0.05235 0.67998 -0.36057 0.52127 27 3PY 0.06051 -0.25819 0.30979 0.48869 0.27530 28 3PZ -0.23243 -0.06947 -0.47195 0.17117 0.20394 29 4XX 0.00550 0.06158 -0.01414 -0.05812 0.04820 30 4YY -0.02690 0.01982 0.03261 0.02863 0.03647 31 4ZZ -0.02370 -0.00759 0.00229 -0.05989 -0.04765 32 4XY -0.00814 -0.01447 0.07819 -0.03899 -0.02130 33 4XZ 0.03588 -0.05118 -0.01133 -0.01840 -0.01011 34 4YZ -0.07271 0.04818 -0.00281 0.03420 0.03180 35 3 C 1S -0.01176 -0.00749 0.01786 -0.02042 0.00469 36 2S 0.49368 0.44710 -0.24268 -0.29021 0.21455 37 2PX 0.23120 -0.05086 -0.03372 -0.20050 0.03703 38 2PY 0.30918 0.01486 0.07497 -0.20580 0.02116 39 2PZ 0.03176 -0.13718 0.26153 -0.09368 -0.00608 40 3S -1.62519 -0.75783 -0.09460 0.77073 -0.38547 41 3PX -0.31027 0.06477 0.10630 0.45058 0.16501 42 3PY -0.38848 0.01466 -0.60947 0.49239 -0.43873 43 3PZ -0.21492 0.28336 -0.69990 -0.06153 -0.85149 44 4XX 0.00141 0.05463 -0.01586 -0.01587 0.02774 45 4YY 0.01184 -0.00769 -0.01754 -0.00291 0.11441 46 4ZZ 0.03202 0.00413 -0.00305 -0.05729 -0.10255 47 4XY -0.01545 -0.00650 0.02981 0.04205 0.08074 48 4XZ -0.02873 -0.05509 0.07340 -0.00519 -0.03539 49 4YZ -0.01665 -0.02291 0.08364 -0.04143 -0.04629 50 4 C 1S 0.00717 0.02998 0.00000 -0.00854 -0.00462 51 2S -0.66620 -0.45337 0.00001 -0.39391 0.28923 52 2PX -0.19320 -0.34551 0.00000 -0.26079 0.06184 53 2PY 0.00000 0.00000 -0.03456 0.00000 0.00000 54 2PZ -0.01102 -0.18406 0.00000 0.10328 -0.00952 55 3S 1.80865 1.16521 -0.00001 0.88432 -0.52834 56 3PX 0.31705 0.30806 0.00000 0.27409 -0.08344 57 3PY 0.00000 0.00000 0.22125 0.00000 -0.00001 58 3PZ 0.00083 0.23818 0.00000 0.02138 1.07320 59 4XX -0.01029 -0.01098 0.00000 0.05331 0.17720 60 4YY -0.04292 -0.05248 0.00000 -0.03737 -0.01671 61 4ZZ -0.01332 0.03069 0.00000 -0.08729 -0.12093 62 4XY 0.00000 0.00000 0.05489 0.00000 0.00000 63 4XZ -0.01807 -0.06473 0.00000 -0.04245 0.06282 64 4YZ 0.00000 0.00000 -0.00234 0.00000 0.00000 65 5 C 1S -0.01176 -0.00749 -0.01786 -0.02042 0.00469 66 2S 0.49367 0.44710 0.24267 -0.29021 0.21454 67 2PX 0.23120 -0.05086 0.03373 -0.20050 0.03703 68 2PY -0.30918 -0.01486 0.07497 0.20580 -0.02117 69 2PZ 0.03176 -0.13718 -0.26153 -0.09368 -0.00608 70 3S -1.62518 -0.75782 0.09461 0.77072 -0.38547 71 3PX -0.31027 0.06476 -0.10630 0.45058 0.16500 72 3PY 0.38847 -0.01468 -0.60946 -0.49240 0.43875 73 3PZ -0.21493 0.28337 0.69988 -0.06153 -0.85150 74 4XX 0.00141 0.05463 0.01586 -0.01587 0.02774 75 4YY 0.01184 -0.00769 0.01754 -0.00291 0.11441 76 4ZZ 0.03202 0.00413 0.00305 -0.05729 -0.10255 77 4XY 0.01545 0.00650 0.02981 -0.04205 -0.08075 78 4XZ -0.02873 -0.05509 -0.07340 -0.00519 -0.03539 79 4YZ 0.01665 0.02291 0.08364 0.04143 0.04629 80 6 C 1S 0.00930 -0.00644 -0.00966 0.00106 -0.01197 81 2S -0.45008 0.52138 0.04797 -0.61547 0.24841 82 2PX 0.06342 -0.04736 0.08269 0.21155 -0.04033 83 2PY 0.10161 -0.09203 0.04765 0.15617 0.18345 84 2PZ 0.04649 0.04580 -0.19445 0.03242 0.02236 85 3S 1.12036 -0.91853 0.00611 1.27032 0.21406 86 3PX 0.12029 -0.05237 -0.67997 -0.36057 0.52128 87 3PY -0.06051 0.25820 0.30979 -0.48869 -0.27530 88 3PZ -0.23243 -0.06946 0.47195 0.17118 0.20393 89 4XX 0.00550 0.06159 0.01414 -0.05812 0.04820 90 4YY -0.02689 0.01982 -0.03261 0.02863 0.03647 91 4ZZ -0.02370 -0.00759 -0.00229 -0.05989 -0.04765 92 4XY 0.00814 0.01447 0.07819 0.03899 0.02130 93 4XZ 0.03588 -0.05118 0.01133 -0.01840 -0.01011 94 4YZ 0.07271 -0.04818 -0.00281 -0.03420 -0.03180 95 7 H 1S 0.13396 -0.23845 0.04736 -0.07843 -0.26253 96 2S -0.09864 0.49130 0.29949 -0.31686 0.18906 97 8 H 1S 0.30466 -0.17128 -0.06778 0.17963 0.10301 98 2S -0.54826 0.46738 0.00857 -0.86387 -0.04898 99 9 H 1S -0.41176 -0.15045 0.40966 0.03219 0.24369 100 2S 0.99339 0.26141 -0.02465 -0.67808 0.02136 101 10 H 1S -0.15990 -0.14895 0.21511 -0.24182 -0.44491 102 2S 0.22833 0.50121 -0.64576 0.00564 0.15837 103 11 H 1S 0.19303 0.41713 -0.00001 -0.24497 -0.54903 104 2S -0.49910 -0.78595 0.00001 0.12008 0.10741 105 12 H 1S 0.26590 0.53458 -0.00001 0.29687 0.13668 106 2S -0.76835 -0.76076 0.00001 -0.79632 0.12361 107 13 H 1S -0.41176 -0.15046 -0.40965 0.03218 0.24370 108 2S 0.99339 0.26141 0.02466 -0.67808 0.02136 109 14 H 1S -0.15990 -0.14895 -0.21510 -0.24182 -0.44491 110 2S 0.22832 0.50123 0.64575 0.00565 0.15836 111 15 H 1S 0.30466 -0.17128 0.06779 0.17963 0.10300 112 2S -0.54826 0.46738 -0.00858 -0.86388 -0.04896 113 16 H 1S 0.13396 -0.23845 -0.04735 -0.07843 -0.26255 114 2S -0.09864 0.49130 -0.29950 -0.31687 0.18908 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.02444 1.08839 1.11303 1.12347 1.30805 1 1 S 1S 0.00000 0.00463 0.00000 -0.02223 0.00000 2 2S 0.00000 0.01997 0.00000 -0.05374 0.00000 3 2PX 0.00000 0.00951 0.00000 0.01967 0.00000 4 2PY 0.03950 0.00000 -0.04764 0.00000 0.02714 5 2PZ 0.00000 0.00691 0.00000 0.00183 0.00000 6 3S -0.00001 0.19187 0.00001 -0.80905 0.00000 7 3PX -0.00001 -0.04257 0.00000 -0.13291 0.00000 8 3PY -0.28687 0.00000 0.21580 0.00000 -0.18217 9 3PZ 0.00000 -0.00867 0.00000 -0.01160 0.00000 10 4S 0.00000 -0.93226 -0.00003 2.44104 0.00000 11 4PX 0.00001 -0.41036 -0.00001 1.10991 0.00000 12 4PY 0.47269 0.00000 0.83116 0.00001 -0.47268 13 4PZ 0.00000 -0.60166 -0.00001 0.41816 0.00000 14 5XX 0.00001 -0.04889 0.00000 0.03734 0.00000 15 5YY 0.00000 0.22305 0.00000 0.49793 0.00000 16 5ZZ -0.00001 -0.15854 0.00000 -0.56174 0.00000 17 5XY 0.63734 0.00000 0.32235 0.00000 -0.23851 18 5XZ 0.00001 -0.57309 0.00000 0.13171 0.00000 19 5YZ 0.20730 0.00000 -0.12118 0.00000 -0.07724 20 2 C 1S 0.03815 -0.00054 0.02701 0.04719 -0.06399 21 2S -0.74802 0.01409 0.27886 0.27265 -0.98171 22 2PX 0.24173 -0.06615 -0.13263 -0.04333 -0.13006 23 2PY 0.07113 0.08865 0.23267 0.11544 0.27561 24 2PZ -0.07203 -0.11449 -0.16296 -0.10587 0.01386 25 3S 1.17803 -0.58007 -1.07589 -0.90107 1.96270 26 3PX -0.13870 -0.37222 0.82621 0.97137 0.08263 27 3PY -0.03102 -0.89154 -0.45105 0.06546 -0.50777 28 3PZ 0.22764 0.72320 1.23400 0.31823 0.31878 29 4XX -0.03568 0.03956 -0.02565 0.05487 -0.09359 30 4YY 0.01022 0.01471 0.18894 0.03414 -0.04555 31 4ZZ -0.01409 -0.07260 -0.07958 0.00759 -0.02031 32 4XY 0.03877 -0.03107 -0.04908 0.03963 -0.08143 33 4XZ 0.05897 0.08052 -0.03445 0.04028 0.00630 34 4YZ -0.00813 -0.06148 0.03898 -0.00848 0.01361 35 3 C 1S -0.01263 -0.00775 0.02040 0.03548 -0.04913 36 2S 0.05622 -0.23746 0.38965 0.79556 -0.90511 37 2PX -0.04071 0.06111 0.15414 -0.12066 0.14656 38 2PY -0.03604 -0.12004 0.20274 -0.08576 0.25763 39 2PZ -0.06899 -0.03688 0.10564 0.05308 -0.01192 40 3S -0.04972 0.62112 -1.80187 -1.58431 1.83682 41 3PX 0.19184 -1.08660 -1.31912 0.39737 0.17578 42 3PY 0.22064 0.80389 -0.12851 -0.07933 -0.73682 43 3PZ 0.13303 0.31572 -1.16710 -0.11513 -0.35436 44 4XX -0.04960 -0.07470 0.02797 0.01608 -0.05717 45 4YY 0.01486 0.02196 0.11090 0.07547 -0.03341 46 4ZZ 0.02083 0.01252 -0.08713 0.04087 -0.02712 47 4XY -0.02449 -0.02823 0.09085 -0.02799 0.07245 48 4XZ -0.01120 -0.05886 -0.00700 -0.01797 0.02861 49 4YZ -0.01711 0.05452 0.02003 -0.00222 -0.06324 50 4 C 1S 0.00000 -0.04332 0.00000 0.03706 0.00000 51 2S -0.00001 -0.58282 -0.00001 0.87592 0.00000 52 2PX 0.00000 -0.28423 0.00000 -0.16663 0.00000 53 2PY 0.01013 0.00000 -0.07580 0.00000 0.03263 54 2PZ 0.00000 0.21841 0.00000 0.00030 0.00000 55 3S 0.00002 2.54011 0.00002 -1.43851 0.00000 56 3PX 0.00000 1.17285 0.00000 0.12751 0.00000 57 3PY -0.14236 0.00000 1.87126 0.00002 -0.92474 58 3PZ -0.00002 -1.17147 0.00000 -0.19242 0.00000 59 4XX 0.00000 -0.09199 0.00000 0.06244 0.00000 60 4YY 0.00000 -0.05163 0.00000 0.07223 0.00000 61 4ZZ 0.00000 0.05089 0.00000 0.01891 0.00000 62 4XY -0.03156 0.00000 -0.00778 0.00000 -0.00971 63 4XZ 0.00000 0.15646 0.00000 0.05021 0.00000 64 4YZ 0.00522 0.00000 -0.03479 0.00000 0.09226 65 5 C 1S 0.01263 -0.00775 -0.02041 0.03548 0.04913 66 2S -0.05623 -0.23746 -0.38966 0.79555 0.90511 67 2PX 0.04071 0.06112 -0.15414 -0.12066 -0.14656 68 2PY -0.03604 0.12003 0.20274 0.08576 0.25762 69 2PZ 0.06899 -0.03688 -0.10564 0.05308 0.01192 70 3S 0.04975 0.62110 1.80191 -1.58428 -1.83683 71 3PX -0.19184 -1.08662 1.31911 0.39740 -0.17577 72 3PY 0.22062 -0.80389 -0.12851 0.07933 -0.73681 73 3PZ -0.13299 0.31571 1.16710 -0.11511 0.35436 74 4XX 0.04960 -0.07470 -0.02798 0.01608 0.05717 75 4YY -0.01486 0.02196 -0.11090 0.07546 0.03341 76 4ZZ -0.02082 0.01252 0.08713 0.04087 0.02712 77 4XY -0.02449 0.02823 0.09085 0.02799 0.07245 78 4XZ 0.01120 -0.05886 0.00699 -0.01797 -0.02861 79 4YZ -0.01711 -0.05452 0.02003 0.00222 -0.06324 80 6 C 1S -0.03815 -0.00054 -0.02701 0.04719 0.06399 81 2S 0.74800 0.01410 -0.27886 0.27265 0.98170 82 2PX -0.24173 -0.06615 0.13263 -0.04332 0.13006 83 2PY 0.07112 -0.08865 0.23268 -0.11543 0.27562 84 2PZ 0.07204 -0.11449 0.16296 -0.10586 -0.01386 85 3S -1.17802 -0.58009 1.07591 -0.90105 -1.96269 86 3PX 0.13867 -0.37221 -0.82622 0.97135 -0.08263 87 3PY -0.03101 0.89154 -0.45104 -0.06547 -0.50777 88 3PZ -0.22764 0.72321 -1.23400 0.31821 -0.31878 89 4XX 0.03567 0.03956 0.02565 0.05487 0.09359 90 4YY -0.01023 0.01471 -0.18895 0.03414 0.04555 91 4ZZ 0.01410 -0.07260 0.07958 0.00759 0.02031 92 4XY 0.03877 0.03107 -0.04908 -0.03963 -0.08143 93 4XZ -0.05897 0.08052 0.03445 0.04028 -0.00630 94 4YZ -0.00813 0.06148 0.03898 0.00848 0.01361 95 7 H 1S 0.27614 -0.19135 -0.26630 0.15036 -0.30943 96 2S -0.66435 0.00086 -0.18193 -0.27047 -0.45926 97 8 H 1S 0.35534 0.28230 0.29527 0.22097 -0.22871 98 2S -0.60944 0.22926 0.44352 0.36357 0.12515 99 9 H 1S -0.16649 0.00704 0.33187 0.12705 -0.14629 100 2S -0.00186 -0.21835 0.53357 0.22212 0.08796 101 10 H 1S -0.04849 0.03379 -0.28628 0.15975 -0.27885 102 2S 0.08649 -0.03664 0.03969 0.17028 -0.44074 103 11 H 1S 0.00001 0.08704 0.00000 0.13319 0.00000 104 2S 0.00000 -0.15055 -0.00001 0.44521 0.00000 105 12 H 1S 0.00000 -0.54060 0.00000 0.07564 0.00000 106 2S -0.00001 -0.75023 -0.00001 0.19345 0.00000 107 13 H 1S 0.16648 0.00704 -0.33187 0.12705 0.14629 108 2S 0.00185 -0.21834 -0.53357 0.22211 -0.08796 109 14 H 1S 0.04851 0.03379 0.28628 0.15975 0.27885 110 2S -0.08650 -0.03664 -0.03969 0.17028 0.44074 111 15 H 1S -0.35535 0.28231 -0.29527 0.22097 0.22871 112 2S 0.60943 0.22927 -0.44353 0.36356 -0.12515 113 16 H 1S -0.27613 -0.19136 0.26629 0.15037 0.30943 114 2S 0.66434 0.00086 0.18193 -0.27046 0.45926 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.43090 1.44887 1.49016 1.61645 1.65410 1 1 S 1S -0.00156 0.00000 0.00703 0.00000 -0.00542 2 2S 0.06194 0.00000 -0.03227 0.00000 -0.03925 3 2PX 0.05236 0.00000 -0.02939 0.00000 -0.00873 4 2PY 0.00000 -0.01753 0.00000 0.01900 0.00000 5 2PZ 0.02203 0.00000 -0.00437 0.00000 -0.02279 6 3S 0.16605 0.00000 0.11252 0.00000 -0.27518 7 3PX -0.28809 0.00000 0.17793 0.00000 0.01226 8 3PY 0.00000 0.09007 0.00000 -0.06068 0.00000 9 3PZ -0.10718 0.00000 0.04244 0.00000 0.07920 10 4S -1.76183 -0.00002 0.58717 -0.00001 1.00681 11 4PX -0.84025 -0.00001 0.12653 0.00000 0.50087 12 4PY 0.00000 0.20218 0.00000 -0.20239 0.00000 13 4PZ -0.27974 0.00000 -0.03173 0.00000 0.27923 14 5XX -0.12379 0.00000 -0.16121 0.00000 0.04059 15 5YY -0.11847 0.00000 0.33928 0.00000 -0.04140 16 5ZZ 0.19306 0.00000 -0.19768 0.00000 -0.03555 17 5XY 0.00000 0.07110 0.00000 -0.09250 0.00000 18 5XZ -0.26154 0.00000 -0.05281 0.00000 0.18427 19 5YZ 0.00000 0.22565 0.00000 0.10002 0.00000 20 2 C 1S -0.10543 0.01148 0.03572 -0.01629 0.01195 21 2S -1.24722 0.25468 0.44349 -0.13114 0.19926 22 2PX 0.00445 0.06555 -0.02109 0.01204 0.07654 23 2PY 0.03171 -0.06758 -0.01698 -0.01315 -0.01415 24 2PZ 0.08983 0.04871 -0.01774 -0.01745 0.01944 25 3S 4.34073 -0.26898 -1.38365 0.52978 -0.26830 26 3PX 0.64567 0.08996 0.03660 0.01705 0.19917 27 3PY -0.25057 0.43830 0.00527 0.09970 0.34259 28 3PZ -0.45631 -0.32387 0.49741 -0.11296 -0.31361 29 4XX -0.09813 -0.06858 -0.13278 0.28318 0.02855 30 4YY -0.01856 0.08589 0.13285 -0.21983 0.01634 31 4ZZ -0.04248 0.03098 0.04995 -0.09004 -0.02124 32 4XY -0.00333 -0.14127 -0.02334 -0.15506 -0.23528 33 4XZ -0.10871 -0.03690 -0.21643 0.36375 0.05226 34 4YZ -0.00208 0.24263 0.01981 0.12753 0.24271 35 3 C 1S 0.07025 0.00453 0.00444 0.03306 0.07491 36 2S 0.81281 0.21993 -0.12187 0.30586 0.81898 37 2PX 0.05225 -0.03652 -0.01979 0.05371 -0.03593 38 2PY 0.00600 -0.03059 0.04027 0.05809 0.09716 39 2PZ 0.06549 -0.03166 0.01290 0.00401 -0.01887 40 3S -3.18343 -0.27471 0.14562 -1.41315 -3.49986 41 3PX 0.66911 0.35636 -0.58518 -0.44500 -0.51973 42 3PY -0.34056 0.04108 0.20921 0.11201 0.89533 43 3PZ -0.42568 0.08497 -0.13773 -0.40000 -0.06265 44 4XX 0.07979 0.03926 0.25147 -0.22103 -0.00593 45 4YY 0.00345 -0.04115 -0.20397 0.19294 -0.03451 46 4ZZ -0.00744 0.02868 -0.05314 0.05964 0.09580 47 4XY -0.02449 0.24438 -0.04573 0.12505 0.20080 48 4XZ 0.12224 0.06703 0.28520 -0.33159 -0.11331 49 4YZ 0.01928 -0.35994 -0.03832 -0.01627 -0.17487 50 4 C 1S 0.00153 0.00000 -0.02735 0.00000 -0.14604 51 2S 0.25131 0.00000 -0.50232 0.00001 -1.48984 52 2PX -0.25920 0.00000 -0.00435 0.00000 0.00189 53 2PY 0.00000 0.04837 0.00000 0.05672 0.00000 54 2PZ 0.03734 0.00000 -0.01849 0.00000 0.00906 55 3S 0.37660 0.00001 1.47399 -0.00003 5.95943 56 3PX 0.34119 0.00000 -0.18080 0.00001 -0.68362 57 3PY 0.00000 -0.21925 0.00000 1.10709 0.00000 58 3PZ -0.28238 0.00000 -0.14513 0.00000 -0.89854 59 4XX -0.01245 0.00000 -0.35689 0.00000 -0.02590 60 4YY 0.08616 0.00000 0.30037 0.00000 -0.03370 61 4ZZ -0.03668 0.00000 0.00136 0.00000 -0.04429 62 4XY 0.00000 -0.19837 0.00000 0.01463 0.00000 63 4XZ -0.01109 0.00000 -0.32663 0.00000 -0.07813 64 4YZ 0.00000 0.41550 0.00000 -0.10553 0.00000 65 5 C 1S 0.07025 -0.00453 0.00444 -0.03306 0.07491 66 2S 0.81282 -0.21991 -0.12188 -0.30587 0.81899 67 2PX 0.05225 0.03652 -0.01979 -0.05371 -0.03593 68 2PY -0.00600 -0.03058 -0.04027 0.05809 -0.09716 69 2PZ 0.06549 0.03166 0.01290 -0.00401 -0.01887 70 3S -3.18344 0.27463 0.14563 1.41319 -3.49988 71 3PX 0.66912 -0.35634 -0.58518 0.44501 -0.51972 72 3PY 0.34056 0.04109 -0.20921 0.11202 -0.89533 73 3PZ -0.42568 -0.08498 -0.13772 0.40000 -0.06265 74 4XX 0.07979 -0.03926 0.25147 0.22103 -0.00593 75 4YY 0.00344 0.04115 -0.20397 -0.19294 -0.03451 76 4ZZ -0.00744 -0.02869 -0.05314 -0.05964 0.09580 77 4XY 0.02448 0.24438 0.04574 0.12505 -0.20079 78 4XZ 0.12224 -0.06703 0.28520 0.33159 -0.11331 79 4YZ -0.01928 -0.35994 0.03832 -0.01627 0.17487 80 6 C 1S -0.10543 -0.01148 0.03572 0.01629 0.01195 81 2S -1.24722 -0.25471 0.44349 0.13114 0.19926 82 2PX 0.00445 -0.06555 -0.02109 -0.01204 0.07654 83 2PY -0.03171 -0.06758 0.01698 -0.01315 0.01415 84 2PZ 0.08983 -0.04871 -0.01774 0.01745 0.01944 85 3S 4.34072 0.26909 -1.38365 -0.52976 -0.26829 86 3PX 0.64567 -0.08995 0.03660 -0.01706 0.19918 87 3PY 0.25056 0.43831 -0.00527 0.09971 -0.34259 88 3PZ -0.45632 0.32386 0.49741 0.11295 -0.31361 89 4XX -0.09813 0.06858 -0.13278 -0.28318 0.02855 90 4YY -0.01855 -0.08589 0.13285 0.21983 0.01635 91 4ZZ -0.04248 -0.03098 0.04995 0.09004 -0.02123 92 4XY 0.00334 -0.14127 0.02334 -0.15507 0.23528 93 4XZ -0.10871 0.03690 -0.21643 -0.36375 0.05226 94 4YZ 0.00208 0.24263 -0.01981 0.12753 -0.24271 95 7 H 1S -0.40735 0.07263 -0.01162 0.04122 0.12357 96 2S -0.16570 0.19967 -0.03182 -0.01388 0.10581 97 8 H 1S -0.32540 -0.06473 0.21360 -0.13329 -0.10132 98 2S -0.37905 -0.17366 0.19380 -0.09579 -0.15905 99 9 H 1S 0.32600 -0.06500 0.08244 0.16197 0.22205 100 2S 0.37509 -0.06014 0.04329 0.21182 0.25680 101 10 H 1S 0.23628 -0.01813 -0.00061 0.01072 0.27177 102 2S 0.23832 0.09040 -0.12904 -0.02898 0.21384 103 11 H 1S 0.07468 0.00000 -0.01219 0.00000 -0.39577 104 2S 0.17595 0.00000 -0.15688 0.00000 -0.19237 105 12 H 1S -0.04775 0.00000 -0.03447 0.00000 -0.64036 106 2S -0.35792 0.00000 -0.06880 0.00000 -0.45038 107 13 H 1S 0.32600 0.06500 0.08244 -0.16197 0.22205 108 2S 0.37509 0.06015 0.04329 -0.21182 0.25680 109 14 H 1S 0.23628 0.01813 -0.00061 -0.01072 0.27177 110 2S 0.23832 -0.09039 -0.12904 0.02898 0.21384 111 15 H 1S -0.32540 0.06473 0.21360 0.13329 -0.10132 112 2S -0.37905 0.17365 0.19380 0.09579 -0.15905 113 16 H 1S -0.40735 -0.07264 -0.01163 -0.04122 0.12356 114 2S -0.16570 -0.19967 -0.03182 0.01388 0.10581 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.68307 1.69306 1.79037 1.85987 1.91226 1 1 S 1S -0.00497 0.00000 0.00000 0.00631 0.00246 2 2S -0.00842 0.00000 0.00000 -0.01247 -0.03051 3 2PX -0.01717 0.00000 0.00000 -0.02282 -0.00665 4 2PY 0.00000 0.04523 -0.02521 0.00000 0.00000 5 2PZ -0.00099 0.00000 0.00000 -0.00140 -0.00305 6 3S -0.19925 0.00000 0.00000 0.17961 0.01702 7 3PX 0.06963 0.00000 0.00000 0.09759 0.01248 8 3PY 0.00000 -0.24457 0.18730 0.00000 0.00000 9 3PZ 0.03553 0.00000 0.00000 -0.00032 0.02354 10 4S 0.72755 0.00000 0.00000 0.09170 0.20839 11 4PX 0.38216 0.00000 0.00000 -0.05577 0.06070 12 4PY 0.00000 -0.20304 0.01260 0.00000 0.00000 13 4PZ 0.10763 0.00000 0.00000 0.08659 0.08247 14 5XX 0.21691 0.00000 0.00000 0.02650 -0.08391 15 5YY -0.06674 0.00000 0.00000 -0.05875 0.08643 16 5ZZ -0.08827 0.00000 0.00000 -0.04451 -0.11181 17 5XY 0.00000 -0.16771 0.04201 0.00000 0.00000 18 5XZ -0.00804 0.00000 0.00000 0.08406 0.01023 19 5YZ 0.00000 -0.10980 0.03660 0.00000 0.00000 20 2 C 1S 0.00864 -0.07558 0.05261 0.00692 0.01764 21 2S 0.23088 -0.63169 0.88453 -0.23026 -0.07858 22 2PX 0.16664 0.13372 0.07255 -0.15214 -0.12283 23 2PY -0.15049 0.01656 -0.12220 -0.00425 0.01250 24 2PZ 0.00189 -0.05434 0.02300 0.01507 0.06110 25 3S 0.18004 2.78812 -2.69859 0.28990 -0.32912 26 3PX 0.10052 0.58398 -0.94356 0.37376 0.08142 27 3PY 0.58388 -0.01065 0.46262 0.08953 -0.03686 28 3PZ -0.21952 -0.25893 0.05924 0.23403 -0.35650 29 4XX 0.01244 -0.07982 -0.13785 0.39941 0.03062 30 4YY -0.01605 0.03436 0.09136 -0.32500 0.05689 31 4ZZ 0.03158 -0.01506 0.06733 -0.06458 -0.09782 32 4XY 0.25852 0.16970 0.08587 -0.05240 -0.01813 33 4XZ -0.08098 -0.02715 0.08505 0.13842 -0.52289 34 4YZ -0.30190 -0.29687 0.07312 -0.07873 -0.00426 35 3 C 1S 0.05382 0.08082 -0.06927 0.01098 0.00605 36 2S 0.59037 0.85045 -1.05703 -0.02361 -0.15482 37 2PX -0.10363 -0.08176 -0.11671 0.12291 0.17450 38 2PY 0.07294 0.04588 0.25076 -0.07639 -0.05001 39 2PZ 0.04175 -0.01382 0.02229 0.00500 -0.04212 40 3S -2.50500 -3.29070 3.33199 0.01968 0.07050 41 3PX 0.16110 0.72436 -0.55470 -0.30783 -0.03001 42 3PY 0.26623 -0.07789 -0.69750 -0.29009 0.18874 43 3PZ -0.64811 -0.41233 0.21822 -0.66583 0.62756 44 4XX -0.05805 -0.20000 -0.26039 0.18142 0.20441 45 4YY 0.03843 0.23309 0.28693 -0.24183 -0.03410 46 4ZZ 0.04727 0.02311 -0.04147 0.07280 -0.16275 47 4XY -0.18087 -0.04505 -0.14830 -0.06495 0.09591 48 4XZ -0.02511 0.00255 -0.03848 -0.20099 -0.28104 49 4YZ 0.22624 -0.14295 0.03909 0.11533 0.07293 50 4 C 1S -0.08838 0.00000 0.00000 -0.01575 -0.00902 51 2S -1.35039 0.00000 0.00001 0.32435 0.18024 52 2PX 0.24921 0.00000 0.00000 -0.17277 -0.01807 53 2PY 0.00000 -0.07036 -0.33689 0.00000 0.00000 54 2PZ -0.06491 0.00000 0.00000 -0.06688 0.01802 55 3S 4.03787 -0.00001 -0.00002 -0.10688 -0.27411 56 3PX -1.46134 0.00000 0.00000 0.43560 0.05970 57 3PY 0.00000 0.85777 -0.34679 0.00000 0.00000 58 3PZ 0.73210 0.00000 0.00000 0.71625 -0.34334 59 4XX 0.04927 0.00000 0.00000 -0.29584 0.21637 60 4YY -0.04410 0.00000 0.00000 0.06723 -0.32794 61 4ZZ -0.06004 0.00000 0.00000 0.19851 0.10503 62 4XY 0.00000 -0.40596 -0.36078 0.00000 0.00000 63 4XZ 0.01995 0.00000 0.00000 -0.42054 0.10585 64 4YZ 0.00000 0.15383 0.02791 0.00000 0.00000 65 5 C 1S 0.05382 -0.08082 0.06927 0.01098 0.00606 66 2S 0.59037 -0.85045 1.05703 -0.02361 -0.15482 67 2PX -0.10363 0.08176 0.11670 0.12291 0.17450 68 2PY -0.07294 0.04588 0.25076 0.07639 0.05001 69 2PZ 0.04175 0.01382 -0.02229 0.00500 -0.04212 70 3S -2.50500 3.29071 -3.33197 0.01967 0.07048 71 3PX 0.16110 -0.72436 0.55470 -0.30782 -0.03000 72 3PY -0.26623 -0.07789 -0.69750 0.29008 -0.18874 73 3PZ -0.64811 0.41234 -0.21822 -0.66582 0.62757 74 4XX -0.05805 0.20000 0.26039 0.18142 0.20441 75 4YY 0.03842 -0.23308 -0.28693 -0.24183 -0.03410 76 4ZZ 0.04727 -0.02311 0.04147 0.07280 -0.16275 77 4XY 0.18087 -0.04505 -0.14830 0.06495 -0.09591 78 4XZ -0.02511 -0.00255 0.03848 -0.20099 -0.28104 79 4YZ -0.22624 -0.14295 0.03909 -0.11533 -0.07293 80 6 C 1S 0.00864 0.07558 -0.05261 0.00692 0.01764 81 2S 0.23088 0.63169 -0.88453 -0.23026 -0.07858 82 2PX 0.16664 -0.13372 -0.07255 -0.15214 -0.12283 83 2PY 0.15049 0.01656 -0.12220 0.00425 -0.01250 84 2PZ 0.00189 0.05434 -0.02300 0.01507 0.06110 85 3S 0.18003 -2.78811 2.69860 0.28991 -0.32910 86 3PX 0.10052 -0.58398 0.94356 0.37377 0.08143 87 3PY -0.58388 -0.01065 0.46262 -0.08953 0.03686 88 3PZ -0.21952 0.25893 -0.05924 0.23403 -0.35651 89 4XX 0.01244 0.07982 0.13785 0.39941 0.03062 90 4YY -0.01605 -0.03436 -0.09136 -0.32500 0.05689 91 4ZZ 0.03158 0.01506 -0.06733 -0.06458 -0.09782 92 4XY -0.25852 0.16970 0.08587 0.05240 0.01814 93 4XZ -0.08098 0.02715 -0.08505 0.13842 -0.52289 94 4YZ 0.30190 -0.29687 0.07312 0.07873 0.00425 95 7 H 1S 0.07011 -0.23294 0.21831 -0.00029 0.20293 96 2S 0.05898 -0.17871 0.30721 -0.16782 0.09949 97 8 H 1S -0.02577 -0.30059 0.14583 0.04802 0.08367 98 2S -0.30005 -0.15450 -0.01088 0.00642 -0.02170 99 9 H 1S 0.26918 0.32866 -0.20119 0.28057 -0.12540 100 2S 0.24574 0.18623 0.00498 0.13692 -0.13868 101 10 H 1S 0.12992 0.23328 -0.27229 -0.17573 0.28114 102 2S -0.04747 0.21691 -0.28375 -0.22204 0.16838 103 11 H 1S -0.55121 0.00000 0.00000 -0.26521 -0.04007 104 2S -0.62294 0.00000 0.00000 -0.15196 0.13774 105 12 H 1S -0.10118 0.00000 0.00000 -0.02227 -0.12899 106 2S 0.19625 0.00000 0.00000 -0.00595 0.06586 107 13 H 1S 0.26918 -0.32866 0.20119 0.28057 -0.12540 108 2S 0.24574 -0.18623 -0.00498 0.13692 -0.13868 109 14 H 1S 0.12992 -0.23328 0.27229 -0.17573 0.28115 110 2S -0.04746 -0.21691 0.28375 -0.22204 0.16839 111 15 H 1S -0.02577 0.30059 -0.14583 0.04802 0.08367 112 2S -0.30005 0.15450 0.01088 0.00642 -0.02170 113 16 H 1S 0.07011 0.23294 -0.21831 -0.00029 0.20293 114 2S 0.05898 0.17871 -0.30721 -0.16783 0.09949 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.93039 1.97237 1.97445 2.02308 2.05444 1 1 S 1S 0.00000 0.00000 -0.01290 0.00000 -0.01328 2 2S 0.00000 0.00000 0.05752 0.00000 0.05282 3 2PX 0.00000 0.00000 0.04544 0.00000 0.03496 4 2PY -0.00742 -0.05225 0.00000 0.04829 0.00000 5 2PZ 0.00000 0.00000 0.01066 0.00000 0.00681 6 3S 0.00000 -0.00001 -0.29834 0.00000 -0.32918 7 3PX 0.00000 -0.00001 -0.19536 0.00000 -0.15092 8 3PY 0.08654 0.27274 -0.00001 -0.26453 0.00000 9 3PZ 0.00000 0.00000 -0.06158 0.00000 -0.03519 10 4S 0.00000 -0.00001 -0.46594 0.00000 -0.12824 11 4PX 0.00000 -0.00001 -0.18279 0.00000 -0.06164 12 4PY 0.12168 0.28877 -0.00001 -0.30894 0.00000 13 4PZ 0.00000 0.00000 -0.08980 0.00000 0.07075 14 5XX 0.00000 0.00000 -0.01070 0.00000 0.03359 15 5YY 0.00000 0.00000 0.02814 0.00000 -0.01186 16 5ZZ 0.00000 0.00001 0.22243 0.00000 0.23076 17 5XY 0.04768 0.25997 -0.00001 -0.25459 0.00000 18 5XZ 0.00000 0.00000 -0.07198 0.00000 -0.00614 19 5YZ -0.07572 0.04900 0.00000 -0.04038 0.00000 20 2 C 1S 0.01245 0.03821 0.00203 -0.01164 0.01009 21 2S 0.29744 0.15298 -0.02196 -0.27896 -0.11302 22 2PX 0.01743 -0.16511 0.07545 0.01372 -0.03280 23 2PY -0.07366 -0.07846 -0.00384 0.05699 -0.01463 24 2PZ -0.04186 0.04884 0.01468 0.02494 0.03037 25 3S -0.69529 -1.03925 0.22690 0.65689 0.11345 26 3PX -0.10018 0.08438 -0.13957 -0.14961 0.06003 27 3PY 0.26425 0.55119 -0.41260 -0.37699 -0.13322 28 3PZ 0.36127 0.06502 -0.08108 -0.69071 -0.30707 29 4XX 0.09269 0.29389 -0.09302 -0.12788 0.25708 30 4YY -0.10426 -0.22163 0.13622 0.35916 0.02343 31 4ZZ -0.00054 -0.07194 -0.01881 -0.21645 -0.25447 32 4XY 0.18829 0.01803 0.08530 0.09761 0.09259 33 4XZ 0.16797 -0.29341 0.02842 -0.34324 0.00634 34 4YZ -0.20481 -0.21777 0.45010 0.18691 0.30782 35 3 C 1S -0.03898 -0.00592 -0.00900 0.01079 0.02696 36 2S -0.06997 -0.60484 0.17494 0.16740 -0.17403 37 2PX 0.06127 0.16125 -0.01071 0.04230 -0.02845 38 2PY -0.05664 0.08585 -0.04277 -0.06865 0.09766 39 2PZ 0.06308 -0.04518 0.06042 -0.04108 -0.05935 40 3S 0.83048 0.99841 -0.21460 -0.41913 -0.38896 41 3PX -0.34165 -0.58098 0.08998 0.42667 0.07924 42 3PY -0.29048 -0.64164 0.44635 0.35903 -0.00214 43 3PZ -0.61053 -0.05556 -0.33058 0.49360 0.08930 44 4XX -0.09773 0.20285 -0.07716 -0.19748 0.10690 45 4YY -0.14618 -0.06192 -0.03826 0.15209 0.15978 46 4ZZ 0.22907 -0.12924 0.09699 0.05847 -0.25529 47 4XY 0.11761 -0.05744 -0.01300 0.11585 -0.31064 48 4XZ 0.04061 -0.33767 0.05335 -0.34997 -0.11015 49 4YZ 0.23709 -0.16743 0.48854 0.24562 -0.02852 50 4 C 1S 0.00000 0.00000 -0.02662 0.00000 0.01582 51 2S 0.00000 0.00000 0.07922 0.00000 -0.45961 52 2PX 0.00000 0.00000 -0.09278 0.00000 0.09398 53 2PY 0.12559 -0.12458 0.00000 0.18955 0.00000 54 2PZ 0.00000 0.00000 -0.03808 0.00000 0.06210 55 3S 0.00000 0.00002 0.71253 0.00000 0.50602 56 3PX 0.00000 -0.00001 -0.35868 0.00000 -0.43435 57 3PY -0.17950 0.08267 0.00000 -0.29115 0.00000 58 3PZ 0.00000 0.00002 0.55187 0.00000 -0.07657 59 4XX 0.00000 0.00000 -0.15056 0.00000 -0.12906 60 4YY 0.00000 0.00000 -0.17221 0.00000 0.49740 61 4ZZ 0.00000 0.00001 0.32649 0.00000 -0.33549 62 4XY 0.10032 -0.18509 0.00001 0.09516 0.00000 63 4XZ 0.00000 0.00000 -0.01794 0.00000 0.23174 64 4YZ 0.68718 0.18138 -0.00001 0.16359 0.00000 65 5 C 1S 0.03898 0.00592 -0.00900 -0.01079 0.02696 66 2S 0.06997 0.60485 0.17490 -0.16740 -0.17404 67 2PX -0.06127 -0.16125 -0.01070 -0.04230 -0.02845 68 2PY -0.05664 0.08585 0.04276 -0.06865 -0.09766 69 2PZ -0.06308 0.04519 0.06042 0.04108 -0.05935 70 3S -0.83047 -0.99843 -0.21455 0.41913 -0.38895 71 3PX 0.34165 0.58099 0.08994 -0.42667 0.07923 72 3PY -0.29048 -0.64166 -0.44631 0.35902 0.00215 73 3PZ 0.61053 0.05554 -0.33059 -0.49360 0.08930 74 4XX 0.09773 -0.20285 -0.07714 0.19748 0.10691 75 4YY 0.14618 0.06192 -0.03827 -0.15209 0.15978 76 4ZZ -0.22907 0.12925 0.09698 -0.05847 -0.25529 77 4XY 0.11761 -0.05744 0.01300 0.11585 0.31064 78 4XZ -0.04060 0.33767 0.05333 0.34997 -0.11015 79 4YZ 0.23709 -0.16746 -0.48853 0.24562 0.02852 80 6 C 1S -0.01245 -0.03820 0.00204 0.01164 0.01009 81 2S -0.29744 -0.15298 -0.02195 0.27896 -0.11302 82 2PX -0.01743 0.16511 0.07544 -0.01372 -0.03280 83 2PY -0.07366 -0.07846 0.00385 0.05700 0.01463 84 2PZ 0.04186 -0.04884 0.01468 -0.02494 0.03037 85 3S 0.69529 1.03926 0.22684 -0.65689 0.11344 86 3PX 0.10017 -0.08439 -0.13956 0.14961 0.06003 87 3PY 0.26425 0.55122 0.41256 -0.37699 0.13322 88 3PZ -0.36126 -0.06503 -0.08108 0.69071 -0.30707 89 4XX -0.09269 -0.29390 -0.09300 0.12787 0.25708 90 4YY 0.10427 0.22163 0.13620 -0.35916 0.02343 91 4ZZ 0.00054 0.07193 -0.01882 0.21646 -0.25447 92 4XY 0.18829 0.01802 -0.08531 0.09761 -0.09259 93 4XZ -0.16796 0.29341 0.02841 0.34324 0.00634 94 4YZ -0.20481 -0.21780 -0.45009 0.18692 -0.30782 95 7 H 1S -0.00868 0.20203 0.02649 0.25287 0.21808 96 2S -0.01180 -0.00942 0.03282 0.15123 0.05905 97 8 H 1S 0.08272 0.11721 0.18402 -0.06622 0.12234 98 2S -0.04025 -0.14149 0.00840 -0.00613 -0.01653 99 9 H 1S -0.03290 0.21969 -0.18451 -0.18900 0.16193 100 2S 0.20999 0.13692 -0.02002 -0.13308 -0.01112 101 10 H 1S -0.44749 -0.00646 -0.11907 0.16773 0.21910 102 2S -0.21036 -0.19352 -0.02956 0.17904 -0.00573 103 11 H 1S 0.00000 -0.00001 -0.43319 0.00000 0.17028 104 2S 0.00000 0.00000 -0.13441 0.00000 -0.10221 105 12 H 1S 0.00000 0.00000 0.11246 0.00000 0.27862 106 2S 0.00000 0.00000 0.11766 0.00000 -0.00138 107 13 H 1S 0.03290 -0.21970 -0.18449 0.18899 0.16193 108 2S -0.20998 -0.13692 -0.02001 0.13308 -0.01112 109 14 H 1S 0.44749 0.00646 -0.11907 -0.16773 0.21910 110 2S 0.21036 0.19352 -0.02957 -0.17904 -0.00573 111 15 H 1S -0.08272 -0.11720 0.18403 0.06622 0.12234 112 2S 0.04025 0.14149 0.00839 0.00613 -0.01653 113 16 H 1S 0.00868 -0.20203 0.02651 -0.25288 0.21808 114 2S 0.01179 0.00942 0.03282 -0.15123 0.05905 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.11125 2.20028 2.21300 2.28571 2.31716 1 1 S 1S 0.01403 0.00000 -0.01214 0.00000 -0.00566 2 2S -0.10881 0.00000 0.05067 0.00000 0.00485 3 2PX -0.05484 0.00000 0.01739 0.00000 -0.00293 4 2PY 0.00000 0.08336 0.00000 -0.00631 0.00000 5 2PZ -0.03185 0.00000 0.01634 0.00000 0.00848 6 3S 0.23513 0.00000 -0.31553 0.00000 -0.18835 7 3PX 0.20977 0.00000 -0.08427 0.00000 0.00079 8 3PY 0.00000 -0.38379 -0.00001 0.00494 0.00000 9 3PZ 0.12643 0.00000 -0.06494 0.00000 -0.02533 10 4S 1.08825 0.00000 -0.12582 0.00000 0.29194 11 4PX 0.47355 0.00000 -0.02717 0.00000 0.18217 12 4PY 0.00000 0.00869 0.00000 0.16007 0.00000 13 4PZ 0.13871 0.00000 -0.14407 0.00000 0.13200 14 5XX -0.04916 0.00000 0.17780 0.00000 0.10723 15 5YY -0.03987 0.00000 -0.01643 0.00000 -0.06623 16 5ZZ -0.31783 0.00000 0.11586 0.00000 0.04010 17 5XY 0.00000 -0.35535 0.00000 0.06542 0.00000 18 5XZ 0.16299 0.00000 -0.07819 0.00000 -0.01783 19 5YZ 0.00000 -0.15092 0.00000 0.01937 0.00000 20 2 C 1S 0.00920 -0.03410 0.00717 -0.01278 -0.00212 21 2S 0.17356 -0.47090 -0.00031 -0.05877 0.05521 22 2PX 0.01997 -0.00918 0.04666 0.03744 0.04519 23 2PY -0.04150 0.04173 -0.00974 0.00483 -0.00217 24 2PZ 0.02367 -0.02460 0.01050 0.03737 -0.04955 25 3S -0.16603 1.33484 -0.19164 0.37398 0.13537 26 3PX 0.40278 0.61033 -0.10292 0.34677 -0.01069 27 3PY 0.34075 -0.82219 -0.30967 -0.28246 0.24930 28 3PZ 0.18997 0.16586 0.25757 0.15543 -0.27174 29 4XX 0.05760 0.31368 0.20573 -0.06727 0.26616 30 4YY -0.41147 -0.14294 -0.28089 -0.44021 0.31114 31 4ZZ 0.35110 -0.18395 0.08619 0.48685 -0.60088 32 4XY -0.34662 0.33674 0.41850 0.11876 -0.12154 33 4XZ 0.00439 0.02675 0.07302 -0.12055 0.14906 34 4YZ -0.00390 0.46500 0.17574 0.08700 -0.21258 35 3 C 1S 0.03157 0.04449 0.01147 0.02021 0.01917 36 2S 0.10034 0.21940 0.05105 0.15399 0.13508 37 2PX -0.03453 0.09108 0.08199 0.05132 -0.03276 38 2PY 0.09927 -0.01274 -0.00882 -0.02272 0.07426 39 2PZ 0.02103 -0.03002 -0.02368 0.04254 -0.01949 40 3S -1.04012 -1.57341 -0.44464 -0.60001 -0.81068 41 3PX 0.24894 0.09077 -0.39170 0.29217 0.15202 42 3PY 0.48999 0.40286 0.48811 0.43120 0.35589 43 3PZ -0.26656 -0.59739 0.13700 0.06178 -0.09670 44 4XX 0.19875 0.12348 0.25163 0.04967 0.19597 45 4YY -0.07327 -0.11025 -0.18119 0.33520 -0.11873 46 4ZZ -0.10770 -0.01107 -0.05834 -0.37306 -0.07821 47 4XY -0.01044 -0.21126 0.21170 0.30591 0.28683 48 4XZ 0.18511 0.13755 0.23714 0.01249 0.26619 49 4YZ 0.20599 0.06899 -0.04328 0.20310 0.17230 50 4 C 1S -0.03554 0.00000 -0.02666 0.00000 -0.05023 51 2S -0.34417 0.00000 -0.23466 0.00000 -0.04338 52 2PX -0.02753 0.00000 -0.00656 0.00000 -0.06890 53 2PY 0.00000 -0.01377 0.00000 0.11838 0.00000 54 2PZ 0.03215 0.00000 -0.02438 0.00000 -0.03890 55 3S 1.50536 -0.00002 1.28818 0.00000 1.01778 56 3PX -1.01277 0.00000 -0.08847 0.00000 -0.71449 57 3PY 0.00000 0.73907 0.00001 0.05025 0.00000 58 3PZ -0.01051 0.00001 -0.82931 0.00000 -0.11170 59 4XX -0.03585 -0.00001 0.56456 0.00000 -0.04760 60 4YY 0.03766 0.00000 -0.17381 0.00000 0.02875 61 4ZZ -0.01415 0.00000 -0.33355 0.00000 -0.08098 62 4XY 0.00000 -0.33552 0.00000 -0.05503 0.00000 63 4XZ 0.58177 0.00000 -0.05097 0.00000 0.23472 64 4YZ 0.00000 0.13898 0.00000 0.06706 0.00000 65 5 C 1S 0.03157 -0.04449 0.01147 -0.02021 0.01917 66 2S 0.10034 -0.21941 0.05104 -0.15399 0.13507 67 2PX -0.03453 -0.09108 0.08198 -0.05132 -0.03276 68 2PY -0.09927 -0.01274 0.00882 -0.02272 -0.07426 69 2PZ 0.02103 0.03002 -0.02368 -0.04254 -0.01949 70 3S -1.04012 1.57342 -0.44459 0.60002 -0.81066 71 3PX 0.24894 -0.09076 -0.39171 -0.29217 0.15201 72 3PY -0.48999 0.40287 -0.48810 0.43120 -0.35588 73 3PZ -0.26656 0.59739 0.13701 -0.06178 -0.09669 74 4XX 0.19875 -0.12349 0.25163 -0.04967 0.19598 75 4YY -0.07326 0.11026 -0.18119 -0.33520 -0.11873 76 4ZZ -0.10770 0.01108 -0.05834 0.37305 -0.07821 77 4XY 0.01044 -0.21126 -0.21171 0.30591 -0.28683 78 4XZ 0.18511 -0.13756 0.23714 -0.01249 0.26620 79 4YZ -0.20599 0.06898 0.04329 0.20310 -0.17230 80 6 C 1S 0.00920 0.03410 0.00717 0.01278 -0.00211 81 2S 0.17356 0.47090 -0.00029 0.05877 0.05522 82 2PX 0.01997 0.00918 0.04666 -0.03744 0.04519 83 2PY 0.04150 0.04173 0.00974 0.00483 0.00218 84 2PZ 0.02367 0.02460 0.01050 -0.03737 -0.04955 85 3S -0.16602 -1.33483 -0.19168 -0.37398 0.13536 86 3PX 0.40278 -0.61033 -0.10294 -0.34677 -0.01070 87 3PY -0.34074 -0.82219 0.30965 -0.28246 -0.24931 88 3PZ 0.18997 -0.16587 0.25757 -0.15543 -0.27175 89 4XX 0.05759 -0.31368 0.20573 0.06726 0.26616 90 4YY -0.41147 0.14295 -0.28089 0.44021 0.31114 91 4ZZ 0.35110 0.18395 0.08619 -0.48685 -0.60090 92 4XY 0.34662 0.33675 -0.41849 0.11876 0.12154 93 4XZ 0.00439 -0.02675 0.07302 0.12055 0.14906 94 4YZ 0.00390 0.46500 -0.17572 0.08700 0.21259 95 7 H 1S -0.22182 -0.09893 -0.11161 -0.41210 0.42050 96 2S -0.09457 -0.18426 -0.03443 0.04582 -0.07987 97 8 H 1S 0.03586 0.37839 0.38972 0.31205 -0.33441 98 2S -0.05280 0.15685 -0.00791 0.01051 -0.06548 99 9 H 1S -0.09570 0.21004 -0.10393 -0.34925 -0.18669 100 2S -0.05187 0.01347 0.03543 -0.05138 0.03000 101 10 H 1S 0.16564 0.03684 0.07516 0.37116 0.07587 102 2S -0.10842 -0.13136 0.04007 -0.06582 -0.01347 103 11 H 1S -0.19777 0.00000 0.30136 0.00000 -0.11859 104 2S -0.04174 0.00000 0.09327 0.00000 0.10985 105 12 H 1S 0.32687 0.00001 -0.46555 0.00000 0.12341 106 2S 0.10334 0.00000 -0.05024 0.00000 0.10507 107 13 H 1S -0.09571 -0.21004 -0.10394 0.34925 -0.18669 108 2S -0.05187 -0.01347 0.03543 0.05138 0.03000 109 14 H 1S 0.16564 -0.03684 0.07516 -0.37116 0.07587 110 2S -0.10841 0.13136 0.04007 0.06582 -0.01347 111 15 H 1S 0.03586 -0.37840 0.38971 -0.31205 -0.33441 112 2S -0.05280 -0.15685 -0.00792 -0.01051 -0.06548 113 16 H 1S -0.22182 0.09893 -0.11161 0.41209 0.42051 114 2S -0.09457 0.18426 -0.03443 -0.04582 -0.07987 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.32392 2.36377 2.39364 2.39680 2.56969 1 1 S 1S 0.00000 -0.00183 -0.01074 0.00000 0.00000 2 2S 0.00000 0.00690 0.05128 -0.00001 0.00000 3 2PX 0.00000 0.00475 0.01656 0.00000 0.00000 4 2PY -0.03609 0.00000 0.00000 0.02657 0.00772 5 2PZ 0.00000 0.00189 0.01278 0.00000 0.00000 6 3S 0.00000 -0.05968 -0.27854 0.00003 0.00000 7 3PX 0.00000 -0.01766 -0.06240 0.00001 0.00000 8 3PY 0.12313 0.00000 -0.00001 -0.06669 -0.03175 9 3PZ 0.00000 -0.00794 -0.04801 0.00001 0.00000 10 4S 0.00000 0.06161 -0.05280 0.00000 0.00000 11 4PX 0.00000 -0.02782 -0.02166 0.00000 0.00000 12 4PY 0.22913 0.00000 0.00000 -0.03142 -0.15235 13 4PZ 0.00000 0.08087 0.00287 0.00000 0.00000 14 5XX 0.00000 -0.03205 0.12065 -0.00001 0.00000 15 5YY 0.00000 0.06377 0.02554 0.00000 0.00000 16 5ZZ 0.00000 0.02855 0.14431 -0.00002 0.00000 17 5XY 0.11214 0.00000 -0.00002 -0.13668 -0.06006 18 5XZ 0.00000 0.00671 -0.03918 0.00000 0.00000 19 5YZ 0.11549 0.00000 -0.00001 -0.10990 0.00188 20 2 C 1S -0.01216 -0.00578 0.00938 0.02717 0.03742 21 2S -0.12302 -0.02414 -0.13852 0.18348 -0.14561 22 2PX -0.01231 0.02083 -0.00430 -0.07865 -0.17257 23 2PY 0.01725 -0.01673 0.00010 -0.02509 0.03730 24 2PZ -0.00566 -0.03220 0.01229 0.03403 0.09393 25 3S 0.54508 0.30619 0.19425 -1.10957 -0.55253 26 3PX 0.56323 0.25390 -0.01651 -0.53456 -0.45308 27 3PY -0.23427 0.02268 0.05348 0.12996 -0.05309 28 3PZ 0.28833 -0.12019 0.01285 0.27261 0.10347 29 4XX -0.21796 0.10632 0.06156 -0.23682 -0.32037 30 4YY -0.23304 0.02888 -0.00206 -0.00213 0.27685 31 4ZZ 0.45897 -0.13722 0.03511 0.24231 0.19690 32 4XY -0.23488 -0.03811 0.31846 0.53424 -0.06582 33 4XZ -0.19581 -0.19027 0.02666 0.07991 0.35521 34 4YZ 0.15065 0.07115 0.01611 0.05007 0.02362 35 3 C 1S 0.02547 0.02874 -0.00308 -0.04796 -0.06205 36 2S 0.37898 -0.05985 0.05856 -0.24915 0.07672 37 2PX 0.00123 0.02796 -0.00074 -0.04276 -0.11516 38 2PY -0.04010 0.04910 -0.02003 0.00411 -0.09943 39 2PZ -0.00721 -0.08795 0.04199 0.04684 0.11209 40 3S -1.38406 -0.56984 -0.07327 1.30746 1.10208 41 3PX -0.02291 0.10801 0.04331 -0.69223 -0.22179 42 3PY 0.33113 0.05538 -0.19125 -0.54685 -0.17638 43 3PZ -0.54205 -0.35988 -0.04378 0.18336 0.27667 44 4XX -0.24501 -0.14314 0.09464 -0.01695 0.36762 45 4YY -0.24802 -0.47807 -0.07652 -0.13067 -0.02634 46 4ZZ 0.42512 0.71019 -0.03821 0.12906 -0.51627 47 4XY -0.30340 -0.18063 0.07488 0.07983 -0.39726 48 4XZ -0.17129 0.05778 0.03042 -0.24435 -0.29212 49 4YZ 0.07827 -0.09831 -0.36269 -0.40047 0.00067 50 4 C 1S 0.00000 -0.02307 0.01478 0.00000 0.00000 51 2S 0.00000 0.05223 -0.11444 0.00001 0.00000 52 2PX 0.00000 -0.06540 0.05316 -0.00001 0.00000 53 2PY 0.05006 0.00000 -0.00001 -0.09637 -0.18687 54 2PZ 0.00000 -0.08414 0.06347 -0.00001 0.00000 55 3S -0.00001 0.41217 -0.20306 0.00002 -0.00001 56 3PX 0.00001 -0.37823 -0.19254 0.00002 0.00000 57 3PY 0.73059 0.00000 -0.00002 -0.19531 -0.47011 58 3PZ 0.00000 -0.00714 0.31918 -0.00004 0.00000 59 4XX 0.00000 0.16558 -0.56792 0.00006 0.00000 60 4YY 0.00000 0.00159 -0.18263 0.00002 0.00000 61 4ZZ 0.00000 -0.23264 0.83977 -0.00010 0.00000 62 4XY -0.13745 0.00000 0.00005 0.41858 0.23887 63 4XZ 0.00000 0.38026 0.45025 -0.00005 0.00000 64 4YZ 0.05372 0.00000 -0.00003 -0.24286 0.48194 65 5 C 1S -0.02547 0.02874 -0.00307 0.04796 0.06205 66 2S -0.37898 -0.05985 0.05861 0.24914 -0.07672 67 2PX -0.00123 0.02796 -0.00073 0.04276 0.11516 68 2PY -0.04010 -0.04910 0.02003 0.00411 -0.09943 69 2PZ 0.00721 -0.08795 0.04198 -0.04685 -0.11209 70 3S 1.38408 -0.56984 -0.07355 -1.30744 -1.10207 71 3PX 0.02291 0.10802 0.04347 0.69222 0.22179 72 3PY 0.33113 -0.05538 0.19113 -0.54689 -0.17638 73 3PZ 0.54205 -0.35988 -0.04382 -0.18335 -0.27667 74 4XX 0.24501 -0.14314 0.09465 0.01693 -0.36761 75 4YY 0.24802 -0.47807 -0.07649 0.13069 0.02633 76 4ZZ -0.42512 0.71019 -0.03824 -0.12905 0.51626 77 4XY -0.30340 0.18063 -0.07486 0.07985 -0.39725 78 4XZ 0.17129 0.05778 0.03047 0.24434 0.29212 79 4YZ 0.07827 0.09831 0.36260 -0.40056 0.00067 80 6 C 1S 0.01216 -0.00578 0.00938 -0.02717 -0.03742 81 2S 0.12302 -0.02414 -0.13857 -0.18345 0.14561 82 2PX 0.01231 0.02083 -0.00428 0.07865 0.17257 83 2PY 0.01725 0.01673 -0.00010 -0.02509 0.03730 84 2PZ 0.00566 -0.03220 0.01229 -0.03403 -0.09393 85 3S -0.54508 0.30620 0.19449 1.10953 0.55253 86 3PX -0.56323 0.25390 -0.01639 0.53456 0.45308 87 3PY -0.23426 -0.02268 -0.05345 0.12997 -0.05309 88 3PZ -0.28832 -0.12019 0.01279 -0.27261 -0.10347 89 4XX 0.21795 0.10632 0.06161 0.23681 0.32037 90 4YY 0.23303 0.02888 -0.00206 0.00213 -0.27685 91 4ZZ -0.45896 -0.13723 0.03506 -0.24232 -0.19690 92 4XY -0.23488 0.03811 -0.31834 0.53431 -0.06582 93 4XZ 0.19580 -0.19027 0.02665 -0.07991 -0.35521 94 4YZ 0.15065 -0.07115 -0.01609 0.05007 0.02362 95 7 H 1S -0.39698 0.10593 -0.00421 -0.08742 -0.08218 96 2S -0.02301 -0.01244 -0.07212 0.04550 0.04729 97 8 H 1S 0.14284 -0.00127 0.10180 0.27305 -0.10265 98 2S 0.07203 -0.01369 -0.07557 -0.07045 0.08532 99 9 H 1S 0.35696 0.32616 0.09588 0.15992 0.08389 100 2S -0.06465 -0.05191 0.06052 0.17901 -0.02240 101 10 H 1S -0.22723 -0.43309 0.02597 -0.21045 0.21890 102 2S 0.03148 0.02762 0.01280 0.06247 -0.08164 103 11 H 1S 0.00000 0.08548 -0.57285 0.00007 0.00000 104 2S 0.00000 0.01225 0.11815 -0.00001 0.00000 105 12 H 1S 0.00000 0.09200 0.45927 -0.00005 0.00000 106 2S 0.00000 0.06900 -0.01417 0.00000 0.00000 107 13 H 1S -0.35695 0.32616 0.09584 -0.15994 -0.08389 108 2S 0.06465 -0.05191 0.06048 -0.17902 0.02240 109 14 H 1S 0.22723 -0.43309 0.02602 0.21045 -0.21890 110 2S -0.03148 0.02762 0.01278 -0.06247 0.08164 111 15 H 1S -0.14284 -0.00127 0.10173 -0.27307 0.10265 112 2S -0.07203 -0.01369 -0.07556 0.07047 -0.08532 113 16 H 1S 0.39697 0.10593 -0.00419 0.08742 0.08218 114 2S 0.02301 -0.01244 -0.07213 -0.04549 -0.04729 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.61747 2.65835 2.72886 3.92905 4.13597 1 1 S 1S 0.00229 -0.00160 0.00000 0.15092 0.06013 2 2S -0.00750 0.03302 0.00000 -0.69700 -0.28721 3 2PX -0.00292 0.00498 0.00000 0.01334 0.01134 4 2PY 0.00000 0.00000 0.00372 0.00000 0.00000 5 2PZ 0.00370 0.00466 0.00000 0.00486 0.00636 6 3S 0.08567 -0.00469 0.00000 5.66947 2.30091 7 3PX 0.00032 0.01466 0.00000 -0.08913 -0.03774 8 3PY 0.00000 0.00000 -0.00649 0.00000 0.00000 9 3PZ -0.01122 -0.01781 0.00000 -0.03568 -0.01686 10 4S -0.11425 -0.38496 0.00000 -0.39872 0.23906 11 4PX -0.09641 -0.09304 0.00000 -0.02189 0.17373 12 4PY 0.00000 0.00000 -0.05471 0.00000 0.00000 13 4PZ -0.01229 -0.16368 0.00000 -0.00785 0.07683 14 5XX -0.01134 0.06313 0.00000 -2.43979 -1.00167 15 5YY -0.03763 0.00742 0.00000 -2.45536 -1.02456 16 5ZZ -0.04534 0.08205 0.00000 -2.42248 -1.01131 17 5XY 0.00000 0.00000 -0.01090 0.00000 0.00000 18 5XZ -0.01653 -0.04617 0.00000 -0.00582 -0.02045 19 5YZ 0.00000 0.00000 -0.04092 0.00000 0.00000 20 2 C 1S -0.01597 0.05014 0.03092 -0.13579 0.14477 21 2S -0.07058 -0.03451 0.02023 0.69425 -0.93472 22 2PX 0.08624 -0.18875 -0.11564 0.00448 -0.03363 23 2PY 0.00915 0.01707 -0.00534 -0.00156 0.01501 24 2PZ -0.03018 0.08456 0.05063 0.00357 0.01112 25 3S 0.53062 -0.94413 -0.58393 0.62368 -0.40998 26 3PX 0.22594 -0.77655 -0.42381 -0.04836 0.17182 27 3PY -0.05712 -0.02714 0.05105 -0.03195 -0.01583 28 3PZ -0.11743 0.27355 0.19959 -0.05467 -0.01342 29 4XX 0.12892 -0.47249 -0.25184 -0.46564 0.50303 30 4YY -0.20249 0.34853 0.20078 -0.43417 0.61039 31 4ZZ 0.08088 0.25656 0.10133 -0.54012 0.54259 32 4XY 0.16830 0.11709 0.05638 0.12006 0.01729 33 4XZ -0.24202 0.33273 0.24161 0.03058 0.05776 34 4YZ -0.01880 -0.05376 -0.05797 0.06565 0.00386 35 3 C 1S 0.05083 -0.02065 0.01905 -0.06228 0.23037 36 2S -0.00133 -0.05567 0.00990 0.42828 -1.28632 37 2PX 0.00457 -0.24082 -0.22231 -0.04024 -0.01194 38 2PY 0.13085 0.11760 0.17318 -0.01313 0.02626 39 2PZ -0.08526 0.04292 -0.00568 0.00895 -0.01046 40 3S -1.10799 0.51448 -0.30512 0.03924 -0.88989 41 3PX 0.03673 -0.83329 -0.70035 0.07154 0.07079 42 3PY 0.22834 0.35148 0.59347 0.06440 -0.07279 43 3PZ -0.17068 0.25209 -0.08619 0.03534 -0.02363 44 4XX -0.29101 0.48733 0.40310 -0.18450 0.81204 45 4YY 0.15231 -0.47035 -0.49187 -0.26111 0.81648 46 4ZZ 0.25177 -0.02126 0.11656 -0.24100 0.87091 47 4XY 0.55008 0.11953 0.35948 -0.01306 0.05959 48 4XZ -0.08097 -0.44833 -0.28080 -0.03391 0.02145 49 4YZ 0.15900 0.10558 0.26029 -0.01721 0.04252 50 4 C 1S -0.06215 -0.05777 0.00000 -0.03778 0.25605 51 2S 0.02589 -0.04944 0.00000 0.23636 -1.47806 52 2PX -0.15519 -0.08939 0.00000 -0.02755 0.01818 53 2PY 0.00000 0.00000 0.33775 0.00000 0.00000 54 2PZ -0.10095 -0.06294 0.00000 -0.00147 0.01088 55 3S 1.29570 1.05299 -0.00001 0.11299 -0.83412 56 3PX -0.25644 -0.43513 0.00000 0.01969 -0.10128 57 3PY 0.00000 0.00000 1.12220 0.00000 0.00000 58 3PZ -0.14938 -0.33347 0.00000 -0.08115 0.00166 59 4XX -0.54203 -0.07431 0.00000 -0.14314 0.97094 60 4YY 0.75900 0.33460 0.00000 -0.11031 0.84836 61 4ZZ -0.36888 -0.35703 0.00000 -0.13630 0.99299 62 4XY 0.00000 0.00000 -0.81754 0.00000 0.00000 63 4XZ 0.13041 0.23083 0.00000 0.03523 -0.04811 64 4YZ 0.00000 0.00000 -0.38388 0.00000 0.00000 65 5 C 1S 0.05083 -0.02065 -0.01905 -0.06228 0.23037 66 2S -0.00133 -0.05567 -0.00990 0.42828 -1.28631 67 2PX 0.00457 -0.24081 0.22231 -0.04024 -0.01194 68 2PY -0.13085 -0.11760 0.17318 0.01313 -0.02626 69 2PZ -0.08526 0.04292 0.00568 0.00895 -0.01046 70 3S -1.10800 0.51448 0.30512 0.03924 -0.88989 71 3PX 0.03673 -0.83328 0.70035 0.07154 0.07079 72 3PY -0.22835 -0.35148 0.59347 -0.06440 0.07279 73 3PZ -0.17068 0.25209 0.08619 0.03534 -0.02363 74 4XX -0.29101 0.48733 -0.40310 -0.18450 0.81204 75 4YY 0.15231 -0.47035 0.49187 -0.26110 0.81648 76 4ZZ 0.25177 -0.02126 -0.11656 -0.24100 0.87091 77 4XY -0.55008 -0.11953 0.35948 0.01306 -0.05959 78 4XZ -0.08097 -0.44833 0.28081 -0.03391 0.02145 79 4YZ -0.15900 -0.10558 0.26029 0.01721 -0.04252 80 6 C 1S -0.01597 0.05014 -0.03092 -0.13579 0.14477 81 2S -0.07057 -0.03451 -0.02023 0.69425 -0.93472 82 2PX 0.08624 -0.18874 0.11564 0.00448 -0.03363 83 2PY -0.00915 -0.01707 -0.00534 0.00156 -0.01501 84 2PZ -0.03018 0.08456 -0.05063 0.00357 0.01112 85 3S 0.53062 -0.94413 0.58394 0.62368 -0.40998 86 3PX 0.22595 -0.77655 0.42381 -0.04836 0.17182 87 3PY 0.05712 0.02714 0.05105 0.03195 0.01583 88 3PZ -0.11743 0.27355 -0.19960 -0.05467 -0.01342 89 4XX 0.12892 -0.47248 0.25184 -0.46564 0.50303 90 4YY -0.20249 0.34853 -0.20078 -0.43417 0.61039 91 4ZZ 0.08088 0.25656 -0.10133 -0.54012 0.54259 92 4XY -0.16830 -0.11709 0.05638 -0.12006 -0.01729 93 4XZ -0.24202 0.33273 -0.24161 0.03058 0.05776 94 4YZ 0.01880 0.05376 -0.05797 -0.06565 -0.00386 95 7 H 1S -0.05427 -0.08611 -0.01505 0.07331 -0.03660 96 2S 0.02417 0.04795 -0.01605 -0.12297 0.07873 97 8 H 1S 0.11372 -0.04397 -0.04789 0.06819 -0.05543 98 2S -0.08599 -0.03184 -0.05367 -0.16208 0.17491 99 9 H 1S -0.16010 0.04976 -0.03423 0.03175 -0.07668 100 2S 0.15253 0.01824 -0.05353 -0.08445 0.24429 101 10 H 1S -0.05142 0.01391 -0.01780 0.04405 -0.07211 102 2S 0.06867 0.03151 -0.02592 -0.02509 0.20683 103 11 H 1S 0.10180 0.09019 0.00000 0.01493 -0.10192 104 2S -0.11815 0.02105 0.00000 0.02213 0.25918 105 12 H 1S 0.20411 0.07267 0.00000 0.02082 -0.08988 106 2S -0.18369 0.13293 0.00000 -0.07476 0.27131 107 13 H 1S -0.16010 0.04976 0.03423 0.03175 -0.07668 108 2S 0.15253 0.01824 0.05354 -0.08445 0.24428 109 14 H 1S -0.05143 0.01391 0.01780 0.04405 -0.07211 110 2S 0.06867 0.03151 0.02592 -0.02509 0.20683 111 15 H 1S 0.11372 -0.04397 0.04789 0.06819 -0.05543 112 2S -0.08599 -0.03184 0.05367 -0.16208 0.17491 113 16 H 1S -0.05427 -0.08611 0.01505 0.07331 -0.03660 114 2S 0.02417 0.04795 0.01605 -0.12297 0.07873 111 112 113 114 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.20485 4.32123 4.49823 4.51564 1 1 S 1S 0.00000 -0.03816 0.00000 -0.00120 2 2S 0.00000 0.18257 0.00000 -0.00936 3 2PX 0.00000 -0.00458 0.00000 -0.00341 4 2PY 0.00491 0.00000 0.00814 0.00000 5 2PZ 0.00000 0.00011 0.00000 -0.00182 6 3S 0.00000 -1.47998 0.00000 -0.06978 7 3PX 0.00000 -0.04120 0.00000 -0.01091 8 3PY 0.05961 0.00000 -0.12924 0.00000 9 3PZ 0.00000 -0.03151 0.00000 0.00158 10 4S 0.00000 -0.59563 0.00000 0.08880 11 4PX 0.00000 -0.31590 0.00000 0.06256 12 4PY 0.15404 0.00000 -0.11039 0.00000 13 4PZ 0.00000 -0.10226 0.00000 0.02218 14 5XX 0.00000 0.62737 0.00000 0.02558 15 5YY 0.00000 0.65704 0.00000 -0.02074 16 5ZZ 0.00000 0.64188 0.00000 -0.01600 17 5XY -0.03240 0.00000 -0.01194 0.00000 18 5XZ 0.00000 -0.00375 0.00000 0.00482 19 5YZ -0.01684 0.00000 0.01031 0.00000 20 2 C 1S 0.29061 -0.28634 -0.22763 -0.06525 21 2S -1.57993 1.55910 1.06306 0.48332 22 2PX 0.00057 -0.06734 -0.06236 -0.02165 23 2PY -0.03621 0.01422 0.04489 -0.01296 24 2PZ 0.00694 0.02317 0.01495 0.03000 25 3S -1.29507 1.76160 2.06895 0.58570 26 3PX 0.02427 0.04611 0.37650 0.08921 27 3PY 0.10441 -0.08674 -0.25398 0.10569 28 3PZ -0.07945 -0.02711 -0.05418 -0.10493 29 4XX 1.03319 -1.14841 -0.96972 -0.37516 30 4YY 1.07933 -1.06561 -0.78609 -0.26530 31 4ZZ 1.11199 -1.07369 -0.81316 -0.27302 32 4XY -0.01245 0.00304 -0.00530 0.02444 33 4XZ 0.03377 0.03725 0.07870 0.06998 34 4YZ -0.01375 -0.01285 0.02252 0.01055 35 3 C 1S 0.21688 0.08536 0.31058 0.24681 36 2S -1.15040 -0.56744 -1.42777 -1.37755 37 2PX 0.03163 -0.06770 -0.05652 -0.00857 38 2PY -0.04472 0.02803 -0.06843 -0.05249 39 2PZ -0.00858 0.02158 0.02541 0.04567 40 3S -0.91555 -0.27951 -2.65006 -2.06759 41 3PX -0.09175 0.17170 0.32513 -0.04442 42 3PY 0.08319 -0.24489 0.28347 0.17995 43 3PZ 0.06527 -0.00866 -0.09366 -0.10203 44 4XX 0.70014 0.45052 1.24056 1.02793 45 4YY 0.83555 0.25751 1.10768 1.05928 46 4ZZ 0.82265 0.36370 1.11017 0.91172 47 4XY 0.00411 0.05637 -0.06008 -0.10675 48 4XZ 0.06154 -0.10216 -0.06197 0.01354 49 4YZ -0.00892 0.03845 0.01184 -0.05909 50 4 C 1S 0.00000 0.27296 0.00000 -0.35569 51 2S 0.00000 -1.26277 0.00000 1.89316 52 2PX 0.00000 -0.05695 0.00000 0.09399 53 2PY -0.07583 0.00000 -0.03981 0.00000 54 2PZ 0.00000 0.00371 0.00000 0.04179 55 3S 0.00000 -1.75397 0.00000 2.89421 56 3PX 0.00000 0.25731 0.00000 -0.28388 57 3PY 0.20849 0.00000 0.38269 0.00000 58 3PZ 0.00000 -0.02238 0.00000 -0.05295 59 4XX 0.00000 0.94374 0.00000 -1.37020 60 4YY 0.00000 0.97356 0.00000 -1.55469 61 4ZZ 0.00000 0.99660 0.00000 -1.29862 62 4XY 0.10242 0.00000 0.12991 0.00000 63 4XZ 0.00000 -0.00623 0.00000 -0.04370 64 4YZ 0.05988 0.00000 0.10945 0.00000 65 5 C 1S -0.21688 0.08536 -0.31058 0.24681 66 2S 1.15040 -0.56745 1.42777 -1.37755 67 2PX -0.03163 -0.06770 0.05652 -0.00857 68 2PY -0.04472 -0.02803 -0.06843 0.05249 69 2PZ 0.00858 0.02158 -0.02541 0.04567 70 3S 0.91555 -0.27951 2.65006 -2.06759 71 3PX 0.09175 0.17170 -0.32513 -0.04442 72 3PY 0.08319 0.24489 0.28347 -0.17995 73 3PZ -0.06527 -0.00866 0.09366 -0.10203 74 4XX -0.70014 0.45052 -1.24056 1.02793 75 4YY -0.83555 0.25752 -1.10769 1.05928 76 4ZZ -0.82265 0.36370 -1.11017 0.91172 77 4XY 0.00411 -0.05637 -0.06008 0.10675 78 4XZ -0.06154 -0.10216 0.06197 0.01354 79 4YZ -0.00892 -0.03845 0.01184 0.05909 80 6 C 1S -0.29061 -0.28634 0.22763 -0.06525 81 2S 1.57993 1.55910 -1.06306 0.48332 82 2PX -0.00057 -0.06734 0.06236 -0.02165 83 2PY -0.03621 -0.01422 0.04489 0.01296 84 2PZ -0.00694 0.02317 -0.01495 0.03000 85 3S 1.29508 1.76160 -2.06895 0.58570 86 3PX -0.02427 0.04611 -0.37650 0.08920 87 3PY 0.10441 0.08674 -0.25398 -0.10569 88 3PZ 0.07945 -0.02711 0.05418 -0.10493 89 4XX -1.03319 -1.14841 0.96972 -0.37516 90 4YY -1.07933 -1.06561 0.78609 -0.26530 91 4ZZ -1.11200 -1.07368 0.81316 -0.27302 92 4XY -0.01245 -0.00304 -0.00530 -0.02444 93 4XZ -0.03377 0.03725 -0.07870 0.06998 94 4YZ -0.01375 0.01285 0.02252 -0.01055 95 7 H 1S -0.08026 0.02915 -0.04057 0.01330 96 2S 0.36224 -0.27923 -0.28587 -0.03125 97 8 H 1S -0.08276 0.04509 0.01654 0.00197 98 2S 0.20724 -0.27419 -0.14353 -0.15747 99 9 H 1S -0.06159 -0.01619 -0.01090 -0.01015 100 2S 0.18304 0.11145 0.22470 0.30504 101 10 H 1S -0.06851 -0.04747 0.02691 0.00803 102 2S 0.27881 0.11441 0.38523 0.24256 103 11 H 1S 0.00000 -0.03046 0.00000 -0.01815 104 2S 0.00000 0.36055 0.00000 -0.39797 105 12 H 1S 0.00000 -0.03839 0.00000 0.02621 106 2S 0.00000 0.18039 0.00000 -0.36392 107 13 H 1S 0.06159 -0.01619 0.01090 -0.01015 108 2S -0.18304 0.11146 -0.22470 0.30504 109 14 H 1S 0.06851 -0.04747 -0.02691 0.00803 110 2S -0.27881 0.11441 -0.38523 0.24256 111 15 H 1S 0.08276 0.04509 -0.01654 0.00197 112 2S -0.20724 -0.27419 0.14353 -0.15747 113 16 H 1S 0.08026 0.02915 0.04057 0.01330 114 2S -0.36224 -0.27923 0.28587 -0.03125 DENSITY MATRIX. 1 2 3 4 5 1 1 S 1S 2.15354 2 2S -0.59982 2.35386 3 2PX 0.00591 -0.02835 2.07292 4 2PY 0.00000 0.00000 0.00000 2.04477 5 2PZ 0.00285 -0.01377 -0.01735 0.00000 2.09853 6 3S 0.02654 -0.38438 0.05989 0.00000 0.02908 7 3PX -0.01578 0.07507 -0.22088 0.00000 0.04858 8 3PY 0.00000 0.00000 0.00000 -0.14472 0.00000 9 3PZ -0.00751 0.03582 0.04780 0.00000 -0.29067 10 4S 0.06987 -0.28372 0.11072 0.00000 0.06387 11 4PX -0.00742 0.03993 -0.13407 0.00000 0.05727 12 4PY 0.00000 0.00000 0.00000 -0.06401 0.00000 13 4PZ -0.00395 0.02064 0.05292 0.00000 -0.21673 14 5XX 0.02552 -0.03019 -0.00912 0.00000 0.00099 15 5YY 0.02672 -0.03592 -0.00790 0.00000 -0.00419 16 5ZZ 0.02472 -0.02671 0.00702 0.00000 -0.00122 17 5XY 0.00000 0.00000 0.00000 -0.02170 0.00000 18 5XZ 0.00050 -0.00222 -0.00709 0.00000 -0.00798 19 5YZ 0.00000 0.00000 0.00000 -0.01062 0.00000 20 2 C 1S -0.00058 0.00228 0.01701 0.01969 0.00783 21 2S -0.00048 0.00210 -0.02786 -0.03250 -0.01448 22 2PX -0.00508 0.02066 0.05312 0.06828 0.02520 23 2PY -0.00950 0.04090 0.07333 0.08849 0.03501 24 2PZ -0.00293 0.01138 0.02565 0.03473 0.01539 25 3S -0.00292 0.01933 -0.06710 -0.07174 -0.03070 26 3PX 0.00002 0.00073 0.01668 0.04069 0.02620 27 3PY -0.00005 0.00052 0.04818 0.05328 0.03416 28 3PZ -0.00117 0.00415 0.02050 0.02449 -0.01203 29 4XX 0.00067 -0.00315 0.00457 -0.00306 -0.00379 30 4YY 0.00035 -0.00172 -0.00616 -0.00105 -0.00320 31 4ZZ -0.00050 0.00177 0.00072 0.00238 0.00620 32 4XY 0.00154 -0.00698 -0.00266 -0.00698 -0.00423 33 4XZ 0.00057 -0.00265 -0.00245 -0.00331 0.00422 34 4YZ 0.00079 -0.00346 -0.00448 -0.00316 0.00521 35 3 C 1S 0.00034 -0.00151 -0.00643 -0.00339 0.00431 36 2S -0.00042 0.00217 0.01534 0.00637 -0.00995 37 2PX 0.00212 -0.00831 -0.02901 -0.01589 0.01155 38 2PY 0.00166 -0.00728 -0.00480 -0.00968 -0.00436 39 2PZ 0.00113 -0.00430 0.00366 -0.00068 0.00432 40 3S -0.00080 0.00067 0.03646 0.01587 -0.03521 41 3PX 0.00197 -0.00552 -0.02916 -0.01606 0.01758 42 3PY 0.00111 -0.00455 0.01185 -0.00956 -0.02545 43 3PZ 0.00201 -0.00935 0.00866 -0.00478 0.01004 44 4XX -0.00016 0.00026 -0.00133 -0.00151 -0.00059 45 4YY 0.00012 -0.00053 -0.00066 -0.00103 0.00040 46 4ZZ -0.00008 0.00011 0.00158 0.00116 0.00008 47 4XY 0.00019 -0.00089 -0.00327 -0.00292 -0.00005 48 4XZ 0.00013 -0.00048 -0.00132 -0.00098 0.00023 49 4YZ 0.00006 -0.00032 0.00014 0.00000 0.00086 50 4 C 1S 0.00040 -0.00177 -0.00436 0.00000 0.00050 51 2S -0.00028 0.00205 0.00480 0.00000 0.00244 52 2PX 0.00112 -0.00531 -0.00902 0.00000 -0.00152 53 2PY 0.00000 0.00000 0.00000 0.00872 0.00000 54 2PZ 0.00042 -0.00171 -0.00428 0.00000 -0.00424 55 3S -0.00267 0.01048 0.03668 0.00000 -0.03580 56 3PX 0.00104 -0.00444 -0.01538 0.00000 0.00366 57 3PY 0.00000 0.00000 0.00000 0.00877 0.00000 58 3PZ -0.00127 0.00500 -0.00911 0.00000 0.00022 59 4XX 0.00002 -0.00008 -0.00002 0.00000 -0.00070 60 4YY 0.00015 -0.00046 -0.00111 0.00000 0.00006 61 4ZZ 0.00007 -0.00016 -0.00069 0.00000 0.00030 62 4XY 0.00000 0.00000 0.00000 -0.00104 0.00000 63 4XZ -0.00002 0.00011 0.00044 0.00000 -0.00008 64 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00000 65 5 C 1S 0.00034 -0.00151 -0.00643 0.00339 0.00431 66 2S -0.00042 0.00217 0.01534 -0.00637 -0.00995 67 2PX 0.00212 -0.00831 -0.02901 0.01589 0.01155 68 2PY -0.00166 0.00728 0.00480 -0.00968 0.00436 69 2PZ 0.00113 -0.00430 0.00366 0.00068 0.00432 70 3S -0.00080 0.00067 0.03646 -0.01587 -0.03521 71 3PX 0.00197 -0.00552 -0.02916 0.01606 0.01758 72 3PY -0.00111 0.00455 -0.01185 -0.00956 0.02545 73 3PZ 0.00201 -0.00935 0.00866 0.00478 0.01004 74 4XX -0.00016 0.00026 -0.00133 0.00151 -0.00059 75 4YY 0.00012 -0.00053 -0.00066 0.00103 0.00040 76 4ZZ -0.00008 0.00011 0.00158 -0.00116 0.00008 77 4XY -0.00019 0.00089 0.00327 -0.00292 0.00005 78 4XZ 0.00013 -0.00048 -0.00132 0.00098 0.00023 79 4YZ -0.00006 0.00032 -0.00014 0.00000 -0.00086 80 6 C 1S -0.00058 0.00228 0.01701 -0.01969 0.00783 81 2S -0.00048 0.00210 -0.02786 0.03250 -0.01448 82 2PX -0.00508 0.02066 0.05312 -0.06828 0.02520 83 2PY 0.00950 -0.04090 -0.07333 0.08849 -0.03501 84 2PZ -0.00293 0.01138 0.02565 -0.03473 0.01539 85 3S -0.00292 0.01933 -0.06710 0.07174 -0.03070 86 3PX 0.00002 0.00073 0.01668 -0.04069 0.02620 87 3PY 0.00005 -0.00052 -0.04818 0.05328 -0.03416 88 3PZ -0.00117 0.00415 0.02050 -0.02449 -0.01203 89 4XX 0.00067 -0.00315 0.00457 0.00306 -0.00379 90 4YY 0.00035 -0.00172 -0.00616 0.00105 -0.00320 91 4ZZ -0.00050 0.00177 0.00072 -0.00238 0.00620 92 4XY -0.00154 0.00698 0.00266 -0.00698 0.00423 93 4XZ 0.00057 -0.00265 -0.00245 0.00331 0.00422 94 4YZ -0.00079 0.00346 0.00448 -0.00316 -0.00521 95 7 H 1S -0.00194 0.00744 0.00361 0.01188 0.02404 96 2S -0.00174 0.00372 0.00513 0.01858 0.06594 97 8 H 1S -0.00417 0.01890 0.00294 0.01434 -0.00135 98 2S -0.00585 0.02449 0.00154 0.03391 -0.00837 99 9 H 1S 0.00159 -0.00656 -0.01533 -0.01530 0.00102 100 2S 0.00104 -0.00403 -0.03565 -0.02257 0.01422 101 10 H 1S -0.00058 0.00220 0.00603 0.00555 -0.00256 102 2S -0.00059 0.00021 0.00711 0.00571 0.01310 103 11 H 1S -0.00005 0.00030 -0.00133 0.00000 -0.00079 104 2S 0.00087 -0.00341 -0.00147 0.00000 0.00757 105 12 H 1S 0.00033 -0.00145 0.00076 0.00000 -0.00120 106 2S -0.00018 0.00014 0.00380 0.00000 -0.00154 107 13 H 1S 0.00159 -0.00656 -0.01533 0.01530 0.00102 108 2S 0.00104 -0.00403 -0.03565 0.02257 0.01422 109 14 H 1S -0.00058 0.00220 0.00603 -0.00555 -0.00256 110 2S -0.00059 0.00021 0.00711 -0.00571 0.01310 111 15 H 1S -0.00417 0.01890 0.00294 -0.01434 -0.00135 112 2S -0.00585 0.02449 0.00154 -0.03391 -0.00837 113 16 H 1S -0.00194 0.00744 0.00361 -0.01188 0.02404 114 2S -0.00174 0.00372 0.00513 -0.01858 0.06594 6 7 8 9 10 6 3S 1.14362 7 3PX -0.15094 0.73138 8 3PY 0.00000 0.00000 0.53169 9 3PZ -0.07398 -0.13043 0.00000 0.91456 10 4S 0.50521 -0.27410 0.00000 -0.15682 0.33048 11 4PX -0.09746 0.30691 0.00000 -0.14965 -0.10752 12 4PY 0.00000 0.00000 0.12092 0.00000 0.00000 13 4PZ -0.04863 -0.14106 0.00000 0.52571 -0.07119 14 5XX -0.01384 0.02782 0.00000 -0.00334 -0.01033 15 5YY -0.00006 0.02102 0.00000 0.01049 -0.01171 16 5ZZ -0.02188 -0.02105 0.00000 0.00379 0.00155 17 5XY 0.00000 0.00000 0.06376 0.00000 0.00000 18 5XZ 0.00494 0.02123 0.00000 0.02435 -0.00855 19 5YZ 0.00000 0.00000 0.03072 0.00000 0.00000 20 2 C 1S 0.00251 -0.03959 -0.04406 -0.01804 0.03278 21 2S -0.01489 0.07181 0.08570 0.03726 -0.05410 22 2PX -0.04117 -0.13813 -0.16885 -0.06189 0.06003 23 2PY -0.08372 -0.18553 -0.22648 -0.08829 0.01981 24 2PZ -0.02776 -0.06459 -0.08637 -0.04511 0.03751 25 3S -0.06090 0.15123 0.13618 0.06853 -0.10586 26 3PX -0.00659 -0.04420 -0.10219 -0.06583 0.03625 27 3PY -0.00528 -0.11138 -0.12925 -0.08206 0.03970 28 3PZ -0.00884 -0.04920 -0.05352 0.02417 0.01708 29 4XX 0.00568 -0.01166 0.00599 0.00984 0.00421 30 4YY 0.00225 0.01239 0.00056 0.00677 -0.00579 31 4ZZ -0.00373 -0.00093 -0.00440 -0.01561 0.00315 32 4XY 0.01299 0.00410 0.01379 0.00860 0.00381 33 4XZ 0.00514 0.00624 0.00654 -0.01086 0.00096 34 4YZ 0.00597 0.00884 0.00550 -0.01328 0.00269 35 3 C 1S 0.00301 0.01731 0.00815 -0.01192 -0.00334 36 2S -0.00824 -0.04272 -0.02021 0.02763 0.01171 37 2PX 0.02491 0.08050 0.04257 -0.03304 -0.01149 38 2PY 0.01879 0.01440 0.03042 0.01283 0.01309 39 2PZ 0.01576 -0.00924 0.00433 -0.01075 0.00156 40 3S 0.01232 -0.09208 -0.02244 0.09367 0.02305 41 3PX 0.00561 0.07289 0.02751 -0.04367 -0.01326 42 3PY 0.00640 -0.03120 0.01960 0.06797 0.00520 43 3PZ 0.02264 -0.02371 0.01067 -0.02906 0.01714 44 4XX -0.00009 0.00473 0.00403 0.00128 -0.00251 45 4YY 0.00124 0.00199 0.00182 -0.00117 -0.00077 46 4ZZ -0.00110 -0.00419 -0.00356 -0.00042 0.00222 47 4XY 0.00232 0.00959 0.00806 -0.00012 -0.00107 48 4XZ 0.00117 0.00386 0.00244 -0.00088 -0.00075 49 4YZ 0.00080 -0.00018 -0.00016 -0.00228 0.00113 50 4 C 1S 0.00335 0.01037 0.00000 -0.00185 0.00261 51 2S -0.00316 -0.01591 0.00000 -0.00815 -0.00724 52 2PX 0.01111 0.02521 0.00000 0.00586 0.01158 53 2PY 0.00000 0.00000 -0.02672 0.00000 0.00000 54 2PZ 0.00297 0.01004 0.00000 0.01154 -0.00490 55 3S -0.02229 -0.08144 0.00000 0.10058 -0.02106 56 3PX 0.01140 0.02882 0.00000 -0.01791 0.00638 57 3PY 0.00000 0.00000 -0.02053 0.00000 0.00000 58 3PZ -0.00565 0.03075 0.00000 0.00436 -0.01264 59 4XX -0.00038 -0.00106 0.00000 0.00138 0.00072 60 4YY 0.00137 0.00214 0.00000 -0.00098 0.00007 61 4ZZ -0.00024 0.00043 0.00000 -0.00150 0.00030 62 4XY 0.00000 0.00000 0.00309 0.00000 0.00000 63 4XZ -0.00077 -0.00095 0.00000 0.00044 -0.00043 64 4YZ 0.00000 0.00000 0.00080 0.00000 0.00000 65 5 C 1S 0.00301 0.01731 -0.00815 -0.01192 -0.00334 66 2S -0.00824 -0.04272 0.02021 0.02763 0.01171 67 2PX 0.02491 0.08050 -0.04257 -0.03304 -0.01149 68 2PY -0.01879 -0.01440 0.03042 -0.01283 -0.01309 69 2PZ 0.01576 -0.00924 -0.00433 -0.01075 0.00156 70 3S 0.01232 -0.09208 0.02244 0.09367 0.02305 71 3PX 0.00561 0.07289 -0.02751 -0.04367 -0.01326 72 3PY -0.00640 0.03120 0.01960 -0.06797 -0.00520 73 3PZ 0.02264 -0.02371 -0.01067 -0.02906 0.01714 74 4XX -0.00009 0.00473 -0.00403 0.00128 -0.00251 75 4YY 0.00124 0.00199 -0.00182 -0.00117 -0.00077 76 4ZZ -0.00110 -0.00419 0.00356 -0.00042 0.00222 77 4XY -0.00232 -0.00959 0.00806 0.00012 0.00107 78 4XZ 0.00117 0.00386 -0.00244 -0.00088 -0.00075 79 4YZ -0.00080 0.00018 -0.00016 0.00228 -0.00113 80 6 C 1S 0.00251 -0.03959 0.04406 -0.01804 0.03278 81 2S -0.01489 0.07181 -0.08570 0.03726 -0.05410 82 2PX -0.04117 -0.13813 0.16885 -0.06189 0.06003 83 2PY 0.08372 0.18553 -0.22648 0.08829 -0.01981 84 2PZ -0.02776 -0.06459 0.08637 -0.04511 0.03751 85 3S -0.06090 0.15123 -0.13618 0.06853 -0.10586 86 3PX -0.00659 -0.04420 0.10219 -0.06583 0.03625 87 3PY 0.00528 0.11138 -0.12925 0.08206 -0.03970 88 3PZ -0.00884 -0.04920 0.05352 0.02417 0.01708 89 4XX 0.00568 -0.01166 -0.00599 0.00984 0.00421 90 4YY 0.00225 0.01239 -0.00056 0.00677 -0.00579 91 4ZZ -0.00373 -0.00093 0.00440 -0.01561 0.00315 92 4XY -0.01299 -0.00410 0.01379 -0.00860 -0.00381 93 4XZ 0.00514 0.00624 -0.00654 -0.01086 0.00096 94 4YZ -0.00597 -0.00884 0.00550 0.01328 -0.00269 95 7 H 1S -0.02428 -0.00971 -0.03113 -0.06712 0.01306 96 2S -0.00614 -0.00972 -0.04300 -0.16533 0.04254 97 8 H 1S -0.04304 -0.00749 -0.04111 0.00387 -0.04488 98 2S -0.04526 -0.00675 -0.07714 0.01964 -0.04057 99 9 H 1S 0.01941 0.04306 0.04363 -0.00256 0.00000 100 2S 0.01531 0.09523 0.06370 -0.03900 -0.01474 101 10 H 1S -0.01157 -0.01750 -0.01782 0.00800 0.00997 102 2S -0.00336 -0.01610 -0.01573 -0.04100 0.02065 103 11 H 1S -0.00144 0.00156 0.00000 0.00177 -0.00420 104 2S 0.00114 -0.00037 0.00000 -0.02285 0.00774 105 12 H 1S 0.00289 -0.00212 0.00000 0.00393 0.00714 106 2S 0.00035 -0.00542 0.00000 0.00868 0.00966 107 13 H 1S 0.01941 0.04306 -0.04363 -0.00256 0.00000 108 2S 0.01531 0.09523 -0.06370 -0.03900 -0.01474 109 14 H 1S -0.01157 -0.01750 0.01782 0.00800 0.00997 110 2S -0.00336 -0.01610 0.01573 -0.04100 0.02065 111 15 H 1S -0.04304 -0.00749 0.04111 0.00387 -0.04488 112 2S -0.04526 -0.00675 0.07714 0.01964 -0.04057 113 16 H 1S -0.02428 -0.00971 0.03113 -0.06712 0.01306 114 2S -0.00614 -0.00972 0.04300 -0.16533 0.04254 11 12 13 14 15 11 4PX 0.14556 12 4PY 0.00000 0.03163 13 4PZ -0.11316 0.00000 0.31386 14 5XX 0.01047 0.00000 -0.00314 0.00341 15 5YY 0.00670 0.00000 0.00372 0.00002 0.00441 16 5ZZ -0.00653 0.00000 0.00334 -0.00011 -0.00087 17 5XY 0.00000 0.01287 0.00000 0.00000 0.00000 18 5XZ 0.00574 0.00000 0.01022 0.00083 0.00059 19 5YZ 0.00000 0.00630 0.00000 0.00000 0.00000 20 2 C 1S -0.00301 0.00085 -0.00186 -0.00244 -0.00494 21 2S 0.00887 0.00116 0.00750 0.00441 0.00891 22 2PX -0.05728 -0.04532 -0.01066 0.01010 -0.02142 23 2PY -0.06231 -0.05016 -0.03120 -0.01451 0.00625 24 2PZ -0.00651 -0.02429 -0.04305 -0.00613 -0.01139 25 3S 0.03741 0.01251 0.02016 0.00808 0.01226 26 3PX -0.01492 -0.02617 -0.02835 0.00617 -0.01144 27 3PY -0.03549 -0.02854 -0.03550 -0.00758 0.00117 28 3PZ -0.01612 -0.01418 0.00778 -0.00313 -0.00540 29 4XX -0.00612 0.00189 0.00746 -0.00016 -0.00021 30 4YY 0.00407 0.00055 0.00281 0.00003 0.00134 31 4ZZ 0.00225 -0.00157 -0.01008 -0.00022 -0.00091 32 4XY 0.00082 0.00363 0.00427 0.00030 -0.00025 33 4XZ 0.00362 0.00173 -0.00719 -0.00029 0.00067 34 4YZ 0.00480 0.00117 -0.00840 0.00054 -0.00033 35 3 C 1S 0.00995 0.00300 -0.01031 -0.00147 0.00130 36 2S -0.02154 -0.00585 0.02467 0.00258 -0.00341 37 2PX 0.05512 0.02540 -0.03793 -0.01050 0.00947 38 2PY 0.01262 0.01926 0.00898 -0.00098 0.00047 39 2PZ -0.01131 0.00403 -0.00204 0.00349 -0.00067 40 3S -0.04722 -0.00725 0.06793 -0.00019 -0.00325 41 3PX 0.04253 0.01151 -0.03764 -0.00314 0.00477 42 3PY -0.01647 0.01082 0.04228 -0.00168 0.00005 43 3PZ -0.00971 0.00391 -0.01325 -0.00014 -0.00046 44 4XX 0.00079 0.00047 0.00074 0.00050 0.00031 45 4YY 0.00129 0.00139 -0.00116 -0.00040 0.00050 46 4ZZ -0.00088 -0.00124 -0.00046 -0.00034 -0.00045 47 4XY 0.00441 0.00260 -0.00104 0.00034 0.00001 48 4XZ 0.00221 0.00130 -0.00073 -0.00026 0.00044 49 4YZ 0.00038 0.00035 -0.00120 -0.00005 -0.00002 50 4 C 1S 0.00543 0.00000 -0.00160 0.00081 -0.00102 51 2S -0.00908 0.00000 -0.00429 -0.00216 0.00254 52 2PX 0.01126 0.00000 0.00727 0.00341 -0.00293 53 2PY 0.00000 -0.00674 0.00000 0.00000 0.00000 54 2PZ 0.00396 0.00000 0.00469 -0.00074 0.00053 55 3S -0.04906 0.00000 0.06455 -0.00525 0.00524 56 3PX 0.01358 0.00000 -0.00876 0.00280 -0.00147 57 3PY 0.00000 -0.00373 0.00000 0.00000 0.00000 58 3PZ 0.01213 0.00000 0.00077 0.00130 0.00053 59 4XX -0.00146 0.00000 0.00161 0.00078 -0.00063 60 4YY 0.00163 0.00000 -0.00097 -0.00025 0.00031 61 4ZZ 0.00080 0.00000 -0.00120 -0.00028 0.00005 62 4XY 0.00000 0.00129 0.00000 0.00000 0.00000 63 4XZ -0.00033 0.00000 0.00017 -0.00019 0.00015 64 4YZ 0.00000 0.00031 0.00000 0.00000 0.00000 65 5 C 1S 0.00995 -0.00300 -0.01031 -0.00147 0.00130 66 2S -0.02154 0.00585 0.02467 0.00258 -0.00341 67 2PX 0.05512 -0.02540 -0.03793 -0.01050 0.00947 68 2PY -0.01262 0.01926 -0.00898 0.00098 -0.00047 69 2PZ -0.01131 -0.00403 -0.00204 0.00349 -0.00067 70 3S -0.04722 0.00725 0.06793 -0.00019 -0.00325 71 3PX 0.04253 -0.01151 -0.03764 -0.00314 0.00477 72 3PY 0.01647 0.01082 -0.04228 0.00168 -0.00005 73 3PZ -0.00971 -0.00391 -0.01325 -0.00014 -0.00046 74 4XX 0.00079 -0.00047 0.00074 0.00050 0.00031 75 4YY 0.00129 -0.00139 -0.00116 -0.00040 0.00050 76 4ZZ -0.00088 0.00124 -0.00046 -0.00034 -0.00045 77 4XY -0.00441 0.00260 0.00104 -0.00034 -0.00001 78 4XZ 0.00221 -0.00130 -0.00073 -0.00026 0.00044 79 4YZ -0.00038 0.00035 0.00120 0.00005 0.00002 80 6 C 1S -0.00301 -0.00085 -0.00186 -0.00244 -0.00494 81 2S 0.00887 -0.00116 0.00750 0.00441 0.00891 82 2PX -0.05728 0.04532 -0.01066 0.01010 -0.02142 83 2PY 0.06231 -0.05016 0.03120 0.01451 -0.00625 84 2PZ -0.00651 0.02429 -0.04305 -0.00613 -0.01139 85 3S 0.03741 -0.01251 0.02016 0.00808 0.01226 86 3PX -0.01492 0.02617 -0.02835 0.00617 -0.01144 87 3PY 0.03549 -0.02854 0.03550 0.00758 -0.00117 88 3PZ -0.01612 0.01418 0.00778 -0.00313 -0.00540 89 4XX -0.00612 -0.00189 0.00746 -0.00016 -0.00021 90 4YY 0.00407 -0.00055 0.00281 0.00003 0.00134 91 4ZZ 0.00225 0.00157 -0.01008 -0.00022 -0.00091 92 4XY -0.00082 0.00363 -0.00427 -0.00030 0.00025 93 4XZ 0.00362 -0.00173 -0.00719 -0.00029 0.00067 94 4YZ -0.00480 0.00117 0.00840 -0.00054 0.00033 95 7 H 1S 0.00733 -0.01697 -0.05437 -0.00203 -0.00520 96 2S 0.02124 -0.01473 -0.10699 -0.00275 -0.00780 97 8 H 1S -0.00827 -0.01237 0.00264 -0.00721 0.01550 98 2S -0.00564 -0.01710 0.01267 -0.00601 0.01131 99 9 H 1S 0.02600 0.02250 -0.00555 -0.00166 0.00295 100 2S 0.04957 0.02655 -0.03181 -0.00011 0.00445 101 10 H 1S -0.00232 -0.00726 0.00485 -0.00142 -0.00216 102 2S 0.00418 -0.00668 -0.02620 -0.00277 -0.00277 103 11 H 1S 0.00119 0.00000 -0.00065 -0.00165 0.00100 104 2S 0.00591 0.00000 -0.01665 -0.00216 -0.00071 105 12 H 1S -0.00424 0.00000 0.00732 0.00306 -0.00252 106 2S -0.00710 0.00000 0.01104 0.00493 -0.00475 107 13 H 1S 0.02600 -0.02250 -0.00555 -0.00166 0.00295 108 2S 0.04957 -0.02655 -0.03181 -0.00011 0.00445 109 14 H 1S -0.00232 0.00726 0.00485 -0.00142 -0.00216 110 2S 0.00418 0.00668 -0.02620 -0.00277 -0.00277 111 15 H 1S -0.00827 0.01237 0.00264 -0.00721 0.01550 112 2S -0.00564 0.01710 0.01267 -0.00601 0.01131 113 16 H 1S 0.00733 0.01697 -0.05437 -0.00203 -0.00520 114 2S 0.02124 0.01473 -0.10699 -0.00275 -0.00780 16 17 18 19 20 16 5ZZ 0.00265 17 5XY 0.00000 0.00878 18 5XZ -0.00032 0.00000 0.00224 19 5YZ 0.00000 0.00366 0.00000 0.00303 20 2 C 1S 0.00239 -0.00968 -0.00333 -0.00463 2.05172 21 2S -0.00503 0.01906 0.00628 0.00875 -0.05568 22 2PX 0.00522 -0.01120 -0.00622 -0.01252 -0.00366 23 2PY 0.00405 -0.03112 -0.01341 -0.01563 -0.00638 24 2PZ 0.01410 -0.01256 0.00576 0.01029 -0.00309 25 3S -0.00745 0.02556 0.00936 0.01214 -0.19467 26 3PX 0.00229 -0.00851 -0.00257 -0.00743 -0.00052 27 3PY 0.00227 -0.01755 -0.00810 -0.00877 0.00535 28 3PZ 0.00679 -0.00777 0.00331 0.00432 0.00046 29 4XX 0.00000 0.00075 -0.00032 -0.00013 -0.01591 30 4YY -0.00075 -0.00028 0.00042 -0.00032 -0.01754 31 4ZZ 0.00085 -0.00052 -0.00001 0.00065 -0.01804 32 4XY -0.00011 0.00159 0.00072 0.00098 0.00121 33 4XZ -0.00032 0.00054 -0.00005 0.00043 -0.00081 34 4YZ -0.00026 0.00079 0.00004 0.00043 0.00047 35 3 C 1S -0.00035 -0.00080 0.00071 0.00135 0.01074 36 2S 0.00049 0.00091 -0.00162 -0.00314 -0.02003 37 2PX 0.00187 -0.00709 0.00358 0.00675 0.06264 38 2PY 0.00092 -0.00058 0.00127 0.00133 0.00010 39 2PZ -0.00216 0.00248 0.00071 -0.00233 -0.02610 40 3S 0.00111 0.00079 -0.00195 -0.00298 0.00607 41 3PX 0.00018 -0.00123 0.00254 0.00368 0.01355 42 3PY 0.00157 0.00013 0.00121 0.00082 0.00134 43 3PZ -0.00053 0.00238 -0.00120 -0.00097 -0.00654 44 4XX -0.00047 0.00082 0.00017 0.00001 -0.00565 45 4YY -0.00006 -0.00030 0.00005 0.00009 0.00217 46 4ZZ 0.00055 -0.00044 -0.00005 0.00018 0.00104 47 4XY -0.00013 0.00074 0.00046 0.00055 0.00104 48 4XZ -0.00015 -0.00014 -0.00006 -0.00004 0.00377 49 4YZ 0.00003 -0.00015 -0.00003 -0.00003 -0.00037 50 4 C 1S 0.00023 0.00000 0.00059 0.00000 -0.00248 51 2S -0.00047 0.00000 -0.00146 0.00000 0.00477 52 2PX 0.00017 0.00000 0.00172 0.00000 -0.00995 53 2PY 0.00000 -0.00476 0.00000 -0.00164 0.00613 54 2PZ 0.00050 0.00000 -0.00013 0.00000 0.00365 55 3S 0.00002 0.00000 -0.00171 0.00000 0.00539 56 3PX -0.00091 0.00000 0.00054 0.00000 -0.00598 57 3PY 0.00000 -0.00430 0.00000 -0.00161 0.00486 58 3PZ -0.00087 0.00000 0.00042 0.00000 0.00236 59 4XX -0.00012 0.00000 0.00005 0.00000 -0.00180 60 4YY -0.00001 0.00000 0.00011 0.00000 0.00036 61 4ZZ 0.00017 0.00000 -0.00009 0.00000 0.00048 62 4XY 0.00000 -0.00008 0.00000 0.00031 0.00093 63 4XZ 0.00001 0.00000 -0.00014 0.00000 0.00056 64 4YZ 0.00000 0.00020 0.00000 -0.00006 -0.00058 65 5 C 1S -0.00035 0.00080 0.00071 -0.00135 -0.00157 66 2S 0.00049 -0.00091 -0.00162 0.00314 0.00352 67 2PX 0.00187 0.00709 0.00358 -0.00675 -0.00238 68 2PY -0.00092 -0.00058 -0.00127 0.00133 0.00431 69 2PZ -0.00216 -0.00248 0.00071 0.00233 0.00159 70 3S 0.00111 -0.00079 -0.00195 0.00298 0.00487 71 3PX 0.00018 0.00123 0.00254 -0.00368 -0.00050 72 3PY -0.00157 0.00013 -0.00121 0.00082 0.00155 73 3PZ -0.00053 -0.00238 -0.00120 0.00097 0.00319 74 4XX -0.00047 -0.00082 0.00017 -0.00001 -0.00034 75 4YY -0.00006 0.00030 0.00005 -0.00009 -0.00006 76 4ZZ 0.00055 0.00044 -0.00005 -0.00018 0.00022 77 4XY 0.00013 0.00074 -0.00046 0.00055 0.00008 78 4XZ -0.00015 0.00014 -0.00006 0.00004 -0.00002 79 4YZ -0.00003 -0.00015 0.00003 -0.00003 0.00014 80 6 C 1S 0.00239 0.00968 -0.00333 0.00463 -0.00122 81 2S -0.00503 -0.01906 0.00628 -0.00875 0.00216 82 2PX 0.00522 0.01120 -0.00622 0.01252 0.00030 83 2PY -0.00405 -0.03112 0.01341 -0.01563 0.00907 84 2PZ 0.01410 0.01256 0.00576 -0.01029 0.00245 85 3S -0.00745 -0.02556 0.00936 -0.01214 -0.00002 86 3PX 0.00229 0.00851 -0.00257 0.00743 -0.00050 87 3PY -0.00227 -0.01755 0.00810 -0.00877 0.00434 88 3PZ 0.00679 0.00777 0.00331 -0.00432 0.00169 89 4XX 0.00000 -0.00075 -0.00032 0.00013 0.00052 90 4YY -0.00075 0.00028 0.00042 0.00032 -0.00122 91 4ZZ 0.00085 0.00052 -0.00001 -0.00065 0.00021 92 4XY 0.00011 0.00159 -0.00072 0.00098 -0.00056 93 4XZ -0.00032 -0.00054 -0.00005 -0.00043 0.00013 94 4YZ 0.00026 0.00079 -0.00004 0.00043 -0.00053 95 7 H 1S 0.00736 -0.00181 0.00442 0.00925 -0.05427 96 2S 0.00735 -0.00506 -0.00001 0.00557 -0.00643 97 8 H 1S -0.00429 -0.00612 -0.00357 -0.00488 -0.05474 98 2S -0.00277 -0.01183 -0.00290 -0.00747 -0.00944 99 9 H 1S -0.00007 0.00032 0.00210 0.00244 0.00994 100 2S -0.00189 0.00251 0.00277 0.00396 0.01143 101 10 H 1S 0.00252 -0.00184 -0.00110 0.00060 0.00818 102 2S 0.00344 -0.00210 -0.00151 0.00166 0.01028 103 11 H 1S 0.00066 0.00000 -0.00067 0.00000 0.00462 104 2S 0.00213 0.00000 -0.00068 0.00000 0.00402 105 12 H 1S -0.00035 0.00000 0.00047 0.00000 -0.00847 106 2S -0.00014 0.00000 0.00081 0.00000 -0.01049 107 13 H 1S -0.00007 -0.00032 0.00210 -0.00244 -0.00106 108 2S -0.00189 -0.00251 0.00277 -0.00396 -0.00193 109 14 H 1S 0.00252 0.00184 -0.00110 -0.00060 0.00124 110 2S 0.00344 0.00210 -0.00151 -0.00166 0.00207 111 15 H 1S -0.00429 0.00612 -0.00357 0.00488 -0.00654 112 2S -0.00277 0.01183 -0.00290 0.00747 -0.00623 113 16 H 1S 0.00736 0.00181 0.00442 -0.00925 0.00276 114 2S 0.00735 0.00506 -0.00001 -0.00557 0.00203 21 22 23 24 25 21 2S 0.30690 22 2PX 0.01230 0.38404 23 2PY 0.01418 -0.02975 0.37657 24 2PZ 0.00438 -0.00612 -0.01690 0.40834 25 3S 0.30937 -0.01229 -0.04543 -0.01543 0.35000 26 3PX 0.00074 0.18519 -0.00541 0.00687 -0.01067 27 3PY -0.00467 0.00202 0.19491 -0.00052 -0.04033 28 3PZ 0.00025 -0.00019 -0.00165 0.19059 -0.01168 29 4XX -0.00473 0.00595 -0.00320 -0.01161 -0.00399 30 4YY -0.00159 -0.01407 0.00421 -0.01054 0.00110 31 4ZZ -0.00011 0.00110 -0.00102 0.02455 -0.00056 32 4XY -0.00297 -0.00124 -0.01839 0.00210 -0.00036 33 4XZ 0.00158 -0.01090 0.00238 0.00033 0.00248 34 4YZ -0.00143 0.00188 -0.01038 0.00186 -0.00010 35 3 C 1S -0.02007 -0.05792 0.00747 0.02590 0.00703 36 2S 0.03329 0.11843 -0.01323 -0.05319 0.00214 37 2PX -0.12968 -0.26236 0.03082 0.12209 -0.12840 38 2PY 0.00019 0.01943 0.01309 -0.00564 -0.00573 39 2PZ 0.05246 0.11649 -0.00999 -0.04155 0.06792 40 3S 0.00123 0.11179 -0.02093 -0.05891 -0.02918 41 3PX -0.03873 -0.11752 0.00233 0.05839 -0.03342 42 3PY -0.00145 0.00713 0.00618 -0.00370 -0.00606 43 3PZ 0.01633 0.05081 0.00003 -0.02138 0.02009 44 4XX 0.00986 0.00386 -0.00057 -0.00808 0.01234 45 4YY -0.00513 -0.00837 0.00260 0.00145 -0.00478 46 4ZZ -0.00270 -0.00259 0.00038 0.01005 -0.00527 47 4XY -0.00207 -0.00138 -0.01004 0.00136 -0.00125 48 4XZ -0.00711 -0.00888 0.00095 -0.00404 -0.00734 49 4YZ 0.00070 0.00150 0.00195 0.00057 0.00077 50 4 C 1S 0.00460 0.00992 -0.00601 0.00194 0.00664 51 2S -0.01234 -0.02452 0.01318 -0.00243 -0.01030 52 2PX 0.02355 0.03911 -0.01155 -0.00915 0.05487 53 2PY -0.01505 -0.02900 0.01931 -0.00192 -0.02196 54 2PZ -0.00592 -0.00452 -0.00401 -0.01210 -0.03493 55 3S -0.00602 -0.03427 0.03559 -0.02264 -0.00294 56 3PX 0.01009 0.02214 -0.01079 -0.01160 0.02494 57 3PY -0.01047 -0.02533 0.02821 -0.00373 -0.01549 58 3PZ -0.00378 -0.00108 -0.01160 -0.01598 -0.01292 59 4XX 0.00356 0.00814 -0.00229 -0.00206 0.00593 60 4YY -0.00135 -0.00223 0.00035 0.00092 -0.00199 61 4ZZ -0.00125 -0.00294 0.00066 0.00106 -0.00342 62 4XY -0.00178 -0.00509 0.00135 0.00193 -0.00148 63 4XZ -0.00119 -0.00228 0.00072 -0.00047 -0.00316 64 4YZ 0.00123 0.00276 -0.00077 -0.00094 0.00157 65 5 C 1S 0.00330 0.00127 -0.00500 -0.00143 0.00497 66 2S -0.00495 -0.00127 0.00988 0.00611 -0.01396 67 2PX 0.00391 -0.01403 -0.01500 -0.00106 0.01026 68 2PY -0.00933 -0.01313 0.00752 0.00849 -0.01474 69 2PZ -0.00620 -0.00208 0.00690 0.00737 0.00778 70 3S -0.01485 -0.00782 0.02597 -0.01096 -0.02765 71 3PX 0.00218 -0.00801 -0.00800 0.00693 0.00720 72 3PY -0.00657 -0.00963 -0.00036 0.00130 -0.00642 73 3PZ -0.00868 -0.00548 0.02177 0.01274 -0.00868 74 4XX 0.00084 0.00135 0.00008 0.00004 0.00273 75 4YY -0.00004 -0.00174 -0.00067 0.00023 0.00069 76 4ZZ -0.00012 0.00034 0.00019 0.00030 -0.00235 77 4XY 0.00011 0.00015 -0.00065 0.00029 0.00066 78 4XZ 0.00015 -0.00065 -0.00072 0.00012 0.00015 79 4YZ -0.00040 -0.00047 0.00028 -0.00026 -0.00118 80 6 C 1S 0.00216 0.00030 -0.00907 0.00245 -0.00002 81 2S -0.00573 0.00050 0.02037 -0.00368 0.00186 82 2PX 0.00050 0.01412 -0.00907 0.00642 -0.00608 83 2PY -0.02037 0.00907 0.05474 0.00103 -0.03733 84 2PZ -0.00368 0.00642 -0.00103 -0.00822 -0.02264 85 3S 0.00186 -0.00608 0.03733 -0.02264 0.02095 86 3PX 0.00419 0.01415 -0.03294 0.01158 0.00653 87 3PY -0.00701 -0.00035 0.03113 -0.00157 -0.01242 88 3PZ -0.00119 0.00544 -0.01303 -0.01439 -0.00829 89 4XX -0.00130 0.00224 0.00495 0.00111 -0.00264 90 4YY 0.00188 -0.00366 -0.00696 -0.00133 0.00449 91 4ZZ -0.00064 0.00107 0.00209 0.00086 -0.00258 92 4XY 0.00136 -0.00119 -0.00351 0.00036 0.00266 93 4XZ -0.00051 0.00013 0.00178 0.00106 -0.00047 94 4YZ 0.00107 -0.00049 -0.00228 -0.00008 0.00197 95 7 H 1S 0.10533 0.00812 -0.00084 0.26628 0.09264 96 2S 0.02206 0.00830 0.00397 0.23012 0.00191 97 8 H 1S 0.10674 -0.12206 0.22083 -0.08998 0.09014 98 2S 0.02754 -0.10026 0.18432 -0.07466 0.01088 99 9 H 1S -0.02423 -0.02606 -0.00826 0.00532 -0.03013 100 2S -0.02555 -0.05964 -0.02584 0.00740 -0.01747 101 10 H 1S -0.01901 -0.02034 -0.00035 0.02770 -0.04438 102 2S -0.02141 -0.03580 0.00659 0.06582 -0.04395 103 11 H 1S -0.00874 -0.01655 0.00306 -0.00368 -0.02790 104 2S -0.00800 -0.01625 0.00335 0.01802 -0.03217 105 12 H 1S 0.01808 0.03570 -0.00568 -0.00834 0.04596 106 2S 0.02415 0.05810 -0.01484 -0.00864 0.04889 107 13 H 1S 0.00162 -0.00303 -0.00102 -0.00097 0.00629 108 2S 0.00187 -0.00764 -0.00273 -0.00467 0.00996 109 14 H 1S 0.00054 0.00162 0.00002 -0.00173 -0.01592 110 2S -0.00255 0.00028 0.00679 0.00740 -0.02277 111 15 H 1S 0.01278 -0.01722 -0.03334 -0.00371 0.03413 112 2S 0.01408 -0.02357 -0.05567 -0.00353 0.03523 113 16 H 1S -0.00495 0.00631 0.01022 -0.00207 -0.01700 114 2S -0.00525 0.00698 0.01448 0.01910 -0.02431 26 27 28 29 30 26 3PX 0.09585 27 3PY 0.00789 0.10513 28 3PZ 0.00255 0.00205 0.09285 29 4XX 0.00130 -0.00160 -0.00472 0.00125 30 4YY -0.00647 0.00118 -0.00476 0.00010 0.00120 31 4ZZ 0.00161 0.00033 0.01073 -0.00085 -0.00066 32 4XY -0.00108 -0.00944 0.00097 0.00032 -0.00019 33 4XZ -0.00459 0.00118 -0.00077 -0.00026 0.00041 34 4YZ 0.00135 -0.00463 -0.00006 -0.00011 -0.00023 35 3 C 1S -0.01207 0.00215 0.00512 -0.00550 0.00191 36 2S 0.03645 -0.00416 -0.01427 0.00955 -0.00450 37 2PX -0.12401 0.01376 0.05600 -0.00159 0.00730 38 2PY 0.01077 0.00371 -0.00079 0.00250 -0.00118 39 2PZ 0.05568 -0.00243 -0.02373 0.00793 -0.00079 40 3S 0.02883 -0.00890 -0.01279 0.01085 -0.00431 41 3PX -0.05360 0.00021 0.02433 -0.00170 0.00322 42 3PY 0.00033 -0.00027 0.00260 0.00227 -0.00056 43 3PZ 0.02368 0.00279 -0.01343 0.00391 -0.00066 44 4XX 0.00239 -0.00063 -0.00429 0.00007 0.00015 45 4YY -0.00411 0.00125 0.00076 0.00018 0.00040 46 4ZZ -0.00130 0.00027 0.00489 -0.00061 -0.00034 47 4XY -0.00113 -0.00539 0.00058 0.00022 -0.00007 48 4XZ -0.00445 0.00027 -0.00199 0.00016 0.00043 49 4YZ 0.00100 0.00123 0.00036 0.00009 -0.00007 50 4 C 1S 0.00764 -0.00411 0.00208 -0.00088 -0.00067 51 2S -0.01474 0.00676 -0.00324 0.00116 0.00120 52 2PX 0.03971 -0.00272 -0.01297 -0.00277 -0.00171 53 2PY -0.01479 0.01274 -0.00223 0.00303 0.00181 54 2PZ -0.00874 -0.01078 -0.01170 -0.00047 0.00026 55 3S -0.02608 0.01291 -0.00687 0.00257 0.00210 56 3PX 0.02085 -0.00314 -0.01003 -0.00117 -0.00068 57 3PY -0.01014 0.01582 -0.00205 0.00096 0.00182 58 3PZ -0.00289 -0.01020 -0.01029 -0.00016 0.00056 59 4XX 0.00507 -0.00067 -0.00089 0.00000 -0.00025 60 4YY -0.00186 0.00024 0.00087 0.00029 0.00010 61 4ZZ -0.00158 -0.00005 -0.00012 -0.00026 0.00001 62 4XY -0.00204 0.00052 0.00103 -0.00022 0.00014 63 4XZ -0.00203 0.00014 0.00003 0.00004 0.00007 64 4YZ 0.00139 -0.00032 -0.00065 0.00005 -0.00004 65 5 C 1S 0.00166 -0.00248 -0.00319 -0.00033 -0.00008 66 2S -0.00419 0.00762 0.00801 0.00094 0.00005 67 2PX -0.01024 -0.00872 -0.00819 -0.00164 0.00135 68 2PY -0.00987 0.00266 0.01069 -0.00018 0.00032 69 2PZ 0.00143 -0.00020 0.00857 -0.00045 -0.00005 70 3S -0.01151 0.01424 0.00542 0.00342 0.00091 71 3PX -0.00217 -0.00392 -0.00191 -0.00161 0.00085 72 3PY -0.00291 0.00096 0.00025 -0.00092 0.00029 73 3PZ -0.00125 0.01105 0.00817 -0.00051 -0.00029 74 4XX 0.00130 -0.00014 0.00015 -0.00015 0.00001 75 4YY -0.00133 -0.00045 0.00002 0.00002 0.00008 76 4ZZ 0.00010 0.00030 -0.00037 0.00006 -0.00011 77 4XY -0.00065 -0.00042 0.00018 0.00019 -0.00024 78 4XZ -0.00067 -0.00047 -0.00014 -0.00010 0.00005 79 4YZ -0.00048 -0.00012 0.00006 0.00002 0.00006 80 6 C 1S -0.00050 -0.00434 0.00169 0.00052 -0.00122 81 2S 0.00419 0.00701 -0.00119 -0.00130 0.00188 82 2PX 0.01415 0.00035 0.00544 0.00224 -0.00366 83 2PY 0.03294 0.03113 0.01303 -0.00495 0.00696 84 2PZ 0.01158 0.00156 -0.01439 0.00111 -0.00133 85 3S 0.00653 0.01242 -0.00829 -0.00264 0.00449 86 3PX 0.01266 -0.01280 0.00336 0.00058 -0.00269 87 3PY 0.01280 0.01429 0.00690 -0.00271 0.00427 88 3PZ 0.00336 -0.00690 -0.00939 0.00178 -0.00058 89 4XX 0.00058 0.00271 0.00178 0.00019 -0.00004 90 4YY -0.00269 -0.00427 -0.00058 -0.00004 0.00024 91 4ZZ 0.00171 0.00175 -0.00096 -0.00015 -0.00017 92 4XY -0.00199 -0.00223 -0.00051 0.00012 -0.00033 93 4XZ 0.00042 0.00120 -0.00013 -0.00024 0.00003 94 4YZ -0.00176 -0.00193 0.00037 0.00031 -0.00014 95 7 H 1S 0.01061 0.00267 0.12122 -0.00977 -0.00768 96 2S 0.01451 0.01103 0.09970 -0.00912 -0.00733 97 8 H 1S -0.05752 0.10275 -0.03947 -0.00254 0.00882 98 2S -0.04608 0.08724 -0.03073 -0.00152 0.00801 99 9 H 1S -0.01897 -0.00570 0.00532 0.00570 0.00067 100 2S -0.02907 -0.01543 0.00146 0.00248 0.00219 101 10 H 1S -0.01642 -0.00033 0.01874 -0.00241 -0.00219 102 2S -0.01733 0.00471 0.03071 -0.00520 -0.00230 103 11 H 1S -0.01203 -0.00375 -0.00730 -0.00073 0.00041 104 2S -0.00994 -0.00151 0.00242 -0.00206 -0.00056 105 12 H 1S 0.03076 0.00158 -0.00756 -0.00076 -0.00125 106 2S 0.04120 -0.00305 -0.00614 -0.00057 -0.00209 107 13 H 1S -0.00047 0.00008 -0.00338 -0.00071 0.00101 108 2S 0.00067 -0.00077 -0.00713 -0.00193 0.00178 109 14 H 1S -0.00140 0.00344 -0.00337 0.00062 -0.00022 110 2S 0.00059 0.00725 -0.00250 -0.00043 -0.00085 111 15 H 1S -0.02740 -0.02342 -0.00643 0.00138 -0.00149 112 2S -0.03028 -0.03545 -0.00492 0.00174 -0.00139 113 16 H 1S 0.01198 0.00756 -0.01047 -0.00036 -0.00066 114 2S 0.01425 0.01435 -0.00468 -0.00172 -0.00195 31 32 33 34 35 31 4ZZ 0.00208 32 4XY 0.00004 0.00145 33 4XZ -0.00004 -0.00008 0.00072 34 4YZ 0.00033 0.00039 0.00011 0.00059 35 3 C 1S 0.00124 0.00034 0.00378 -0.00008 2.05106 36 2S -0.00338 -0.00097 -0.00706 0.00014 -0.05405 37 2PX 0.00304 0.00180 0.00892 0.00011 -0.00213 38 2PY -0.00001 0.01167 -0.00062 -0.00230 -0.00166 39 2PZ -0.01105 -0.00040 0.00523 0.00014 0.00291 40 3S -0.00483 -0.00003 -0.00795 -0.00068 -0.18458 41 3PX 0.00222 0.00084 0.00448 0.00096 0.00031 42 3PY -0.00093 0.00570 -0.00119 -0.00221 -0.00058 43 3PZ -0.00487 -0.00030 0.00282 0.00032 0.00080 44 4XX -0.00056 0.00000 0.00017 -0.00004 -0.01530 45 4YY -0.00032 0.00006 0.00051 -0.00006 -0.01664 46 4ZZ 0.00119 0.00004 -0.00046 0.00000 -0.01773 47 4XY 0.00004 0.00100 0.00004 0.00026 -0.00145 48 4XZ -0.00029 0.00007 0.00022 -0.00002 -0.00058 49 4YZ -0.00002 0.00023 0.00004 -0.00004 -0.00049 50 4 C 1S 0.00062 0.00152 -0.00051 0.00006 0.01073 51 2S -0.00154 -0.00325 0.00136 -0.00004 -0.01933 52 2PX 0.00253 0.00566 -0.00163 -0.00034 0.03381 53 2PY -0.00296 -0.00763 0.00167 0.00035 -0.05208 54 2PZ 0.00074 0.00140 0.00007 -0.00134 0.01860 55 3S -0.00439 -0.00402 0.00050 -0.00276 0.00089 56 3PX 0.00098 0.00265 -0.00066 0.00043 0.00926 57 3PY -0.00186 -0.00423 0.00146 -0.00048 -0.01101 58 3PZ -0.00027 0.00093 -0.00006 -0.00025 0.00570 59 4XX -0.00005 0.00014 -0.00025 0.00006 0.00033 60 4YY -0.00019 0.00005 0.00013 0.00004 -0.00434 61 4ZZ 0.00037 0.00006 -0.00002 -0.00007 0.00168 62 4XY 0.00014 0.00029 0.00016 -0.00008 0.00397 63 4XZ 0.00002 -0.00017 -0.00004 -0.00003 -0.00131 64 4YZ -0.00014 0.00018 0.00010 -0.00001 0.00243 65 5 C 1S 0.00036 -0.00019 0.00012 0.00038 -0.00217 66 2S -0.00052 0.00072 -0.00031 -0.00098 0.00363 67 2PX 0.00056 0.00082 0.00128 0.00136 0.00110 68 2PY -0.00007 0.00144 0.00064 -0.00020 0.01148 69 2PZ -0.00031 -0.00030 -0.00025 0.00011 -0.00264 70 3S -0.00338 0.00125 -0.00057 -0.00270 0.00389 71 3PX 0.00088 0.00058 0.00123 0.00117 0.00190 72 3PY 0.00072 0.00091 0.00128 0.00111 0.00920 73 3PZ 0.00080 -0.00073 0.00013 -0.00009 -0.00230 74 4XX 0.00003 0.00010 -0.00009 -0.00001 0.00042 75 4YY -0.00008 -0.00026 0.00008 0.00010 -0.00185 76 4ZZ 0.00014 0.00008 0.00001 -0.00006 0.00034 77 4XY 0.00004 0.00024 0.00000 -0.00003 0.00061 78 4XZ 0.00006 0.00006 0.00002 0.00004 0.00028 79 4YZ -0.00006 0.00004 0.00000 -0.00008 0.00055 80 6 C 1S 0.00021 0.00056 0.00013 0.00053 -0.00157 81 2S -0.00064 -0.00136 -0.00051 -0.00107 0.00330 82 2PX 0.00107 0.00119 0.00013 0.00049 0.00127 83 2PY -0.00209 -0.00351 -0.00178 -0.00228 0.00500 84 2PZ 0.00086 -0.00036 0.00106 0.00008 -0.00143 85 3S -0.00258 -0.00266 -0.00047 -0.00197 0.00497 86 3PX 0.00171 0.00199 0.00042 0.00176 0.00166 87 3PY -0.00175 -0.00223 -0.00120 -0.00193 0.00248 88 3PZ -0.00096 0.00051 -0.00013 -0.00037 -0.00319 89 4XX -0.00015 -0.00012 -0.00024 -0.00031 -0.00033 90 4YY -0.00017 0.00033 0.00003 0.00014 -0.00008 91 4ZZ 0.00037 -0.00019 0.00020 0.00015 0.00036 92 4XY 0.00019 0.00016 0.00016 0.00019 0.00019 93 4XZ 0.00020 -0.00016 0.00015 0.00017 0.00012 94 4YZ -0.00015 0.00019 -0.00017 -0.00020 -0.00038 95 7 H 1S 0.01758 -0.00023 0.00069 0.00144 0.00905 96 2S 0.01733 -0.00042 0.00089 0.00300 0.01213 97 8 H 1S -0.00617 -0.01191 0.00495 -0.00711 0.00796 98 2S -0.00590 -0.01043 0.00345 -0.00601 0.00813 99 9 H 1S -0.00272 0.00722 0.00176 -0.00038 -0.05259 100 2S -0.00184 0.00739 0.00397 0.00086 -0.00609 101 10 H 1S 0.00758 0.00019 -0.00624 0.00009 -0.05310 102 2S 0.00983 0.00001 -0.00348 0.00059 -0.00565 103 11 H 1S 0.00113 0.00001 0.00018 -0.00090 0.00802 104 2S 0.00371 0.00049 -0.00022 -0.00044 0.01098 105 12 H 1S 0.00036 0.00185 -0.00104 0.00014 0.00876 106 2S 0.00042 0.00237 -0.00177 0.00027 0.01062 107 13 H 1S -0.00018 -0.00124 0.00014 0.00045 -0.00745 108 2S 0.00012 -0.00248 0.00069 0.00137 -0.00805 109 14 H 1S 0.00042 0.00052 0.00010 -0.00044 0.00393 110 2S 0.00219 -0.00004 0.00046 0.00014 0.00341 111 15 H 1S 0.00014 0.00190 0.00061 0.00089 -0.00099 112 2S -0.00024 0.00318 0.00063 0.00121 -0.00084 113 16 H 1S 0.00144 -0.00110 0.00115 0.00041 0.00179 114 2S 0.00425 -0.00142 0.00232 0.00199 0.00376 36 37 38 39 40 36 2S 0.30659 37 2PX 0.00137 0.38164 38 2PY -0.00031 0.00452 0.39374 39 2PZ -0.00154 0.00901 0.00563 0.40280 40 3S 0.28198 0.00024 -0.01094 -0.01127 0.28824 41 3PX 0.00208 0.16678 -0.00070 0.00472 -0.00248 42 3PY 0.00478 -0.00181 0.17716 -0.00093 0.00363 43 3PZ -0.00322 0.00707 -0.00025 0.18259 -0.00619 44 4XX -0.00565 -0.00930 0.00196 0.01036 -0.00545 45 4YY -0.00301 0.01442 0.00239 0.01022 -0.00195 46 4ZZ -0.00069 -0.00258 0.00063 -0.02471 0.00104 47 4XY 0.00287 0.00499 0.01710 0.00137 0.00267 48 4XZ 0.00131 0.01050 0.00142 -0.00234 0.00135 49 4YZ 0.00127 0.00168 0.01014 0.00308 0.00080 50 4 C 1S -0.01960 -0.02708 0.05503 -0.01880 0.00280 51 2S 0.03137 0.05777 -0.11119 0.03950 0.00759 52 2PX -0.06690 -0.06410 0.13405 -0.04577 -0.08667 53 2PY 0.10737 0.12421 -0.21737 0.07742 0.10182 54 2PZ -0.03879 -0.04405 0.07861 -0.01843 -0.04370 55 3S 0.01159 0.03493 -0.12036 0.04252 0.00111 56 3PX -0.02322 -0.02967 0.06131 -0.01902 -0.03412 57 3PY 0.03296 0.06519 -0.09534 0.04218 0.02928 58 3PZ -0.01367 -0.02002 0.03654 -0.00681 -0.01709 59 4XX -0.00123 -0.00874 0.00074 0.00121 -0.00219 60 4YY 0.00727 0.00883 0.00252 0.00511 0.00876 61 4ZZ -0.00401 -0.00247 0.00414 -0.00860 -0.00499 62 4XY -0.00772 0.00127 0.00914 -0.00336 -0.00755 63 4XZ 0.00234 0.00052 -0.00281 -0.00388 0.00284 64 4YZ -0.00440 -0.00336 0.00515 0.00648 -0.00473 65 5 C 1S 0.00363 0.00110 -0.01148 -0.00264 0.00389 66 2S -0.01011 -0.00442 0.02829 0.00412 -0.00147 67 2PX -0.00442 0.01274 0.00794 0.00464 0.00798 68 2PY -0.02829 -0.00794 0.05220 -0.00148 -0.04888 69 2PZ 0.00412 0.00464 0.00148 -0.01241 0.02699 70 3S -0.00147 0.00798 0.04888 0.02699 0.01642 71 3PX -0.00634 0.01682 0.01897 0.01020 -0.00575 72 3PY -0.01688 0.00454 0.03845 -0.00090 -0.03096 73 3PZ 0.00326 0.01055 0.00506 -0.01688 0.01396 74 4XX -0.00130 -0.00150 0.00366 -0.00132 -0.00157 75 4YY 0.00327 0.00364 -0.00955 0.00173 0.00452 76 4ZZ -0.00112 -0.00137 0.00300 -0.00061 -0.00286 77 4XY -0.00149 -0.00167 0.00337 -0.00017 -0.00248 78 4XZ -0.00069 -0.00026 0.00139 -0.00088 -0.00024 79 4YZ -0.00120 -0.00071 0.00231 0.00047 -0.00210 80 6 C 1S 0.00352 -0.00238 -0.00431 0.00159 0.00487 81 2S -0.00495 0.00391 0.00933 -0.00620 -0.01485 82 2PX -0.00127 -0.01403 0.01313 -0.00208 -0.00782 83 2PY -0.00988 0.01500 0.00752 -0.00690 -0.02597 84 2PZ 0.00611 -0.00106 -0.00849 0.00737 -0.01096 85 3S -0.01396 0.01026 0.01474 0.00778 -0.02765 86 3PX -0.00419 -0.01024 0.00987 0.00143 -0.01151 87 3PY -0.00762 0.00872 0.00266 0.00020 -0.01424 88 3PZ 0.00801 -0.00819 -0.01069 0.00857 0.00542 89 4XX 0.00094 -0.00164 0.00018 -0.00045 0.00342 90 4YY 0.00005 0.00135 -0.00032 -0.00005 0.00091 91 4ZZ -0.00052 0.00056 0.00007 -0.00031 -0.00338 92 4XY -0.00072 -0.00082 0.00144 0.00030 -0.00125 93 4XZ -0.00031 0.00128 -0.00064 -0.00025 -0.00057 94 4YZ 0.00098 -0.00136 -0.00020 -0.00011 0.00270 95 7 H 1S -0.02227 0.02294 -0.00303 -0.03123 -0.04109 96 2S -0.02704 0.04024 -0.00274 -0.06771 -0.04446 97 8 H 1S -0.01775 0.02758 -0.01963 -0.00145 -0.02968 98 2S -0.01626 0.05106 -0.03891 -0.00263 -0.01850 99 9 H 1S 0.10115 0.14053 0.20971 0.08601 0.08720 100 2S 0.01954 0.12959 0.18843 0.08024 0.00644 101 10 H 1S 0.10184 -0.01766 0.00581 -0.26630 0.10090 102 2S 0.01958 -0.01365 0.00420 -0.23143 0.01725 103 11 H 1S -0.02033 -0.01388 0.01834 -0.02684 -0.03460 104 2S -0.02419 -0.02088 0.03768 -0.06490 -0.03545 105 12 H 1S -0.01906 -0.02784 0.01790 0.00154 -0.03823 106 2S -0.02064 -0.05575 0.03628 0.00362 -0.03301 107 13 H 1S 0.01567 0.01759 -0.03350 0.00402 0.03762 108 2S 0.01885 0.02570 -0.05972 0.00215 0.03303 109 14 H 1S -0.00772 -0.00732 0.01509 0.00471 -0.02162 110 2S -0.00801 -0.00629 0.01413 -0.01535 -0.02633 111 15 H 1S 0.00074 -0.00136 0.00144 0.00095 0.01140 112 2S -0.00059 0.00035 0.00459 0.00472 0.01126 113 16 H 1S -0.00095 0.00269 -0.00159 0.00183 -0.02121 114 2S -0.00659 0.00875 -0.00040 -0.00507 -0.03210 41 42 43 44 45 41 3PX 0.07788 42 3PY -0.00633 0.08661 43 3PZ 0.00307 -0.00263 0.08563 44 4XX -0.00343 0.00047 0.00439 0.00119 45 4YY 0.00581 0.00124 0.00474 -0.00002 0.00130 46 4ZZ -0.00129 0.00061 -0.01107 -0.00061 -0.00071 47 4XY 0.00257 0.00729 0.00051 -0.00020 0.00029 48 4XZ 0.00423 0.00067 -0.00082 -0.00032 0.00034 49 4YZ 0.00093 0.00415 0.00136 0.00013 0.00022 50 4 C 1S -0.00454 0.01242 -0.00579 -0.00005 -0.00394 51 2S 0.01626 -0.03531 0.01473 -0.00085 0.00693 52 2PX -0.02316 0.05600 -0.02694 0.01022 -0.00773 53 2PY 0.05912 -0.10405 0.03727 -0.00028 -0.00192 54 2PZ -0.02769 0.04375 -0.00619 -0.00142 -0.00485 55 3S -0.00067 -0.03013 0.01531 -0.00024 0.00636 56 3PX -0.00958 0.02355 -0.01153 0.00468 -0.00343 57 3PY 0.02969 -0.04573 0.01997 0.00015 -0.00009 58 3PZ -0.01162 0.01901 -0.00327 -0.00033 -0.00212 59 4XX -0.00352 0.00018 -0.00019 0.00069 -0.00038 60 4YY 0.00454 0.00040 0.00263 -0.00038 0.00054 61 4ZZ -0.00173 0.00239 -0.00350 -0.00020 -0.00050 62 4XY 0.00011 0.00444 -0.00169 -0.00007 0.00032 63 4XZ -0.00021 -0.00096 -0.00136 -0.00046 -0.00001 64 4YZ -0.00175 0.00238 0.00315 0.00027 0.00023 65 5 C 1S 0.00190 -0.00920 -0.00230 0.00042 -0.00185 66 2S -0.00634 0.01688 0.00326 -0.00130 0.00327 67 2PX 0.01682 -0.00454 0.01055 -0.00150 0.00364 68 2PY -0.01897 0.03845 -0.00506 -0.00366 0.00955 69 2PZ 0.01020 0.00090 -0.01688 -0.00132 0.00173 70 3S -0.00575 0.03096 0.01396 -0.00157 0.00452 71 3PX 0.01497 0.00123 0.00768 -0.00039 0.00225 72 3PY -0.00123 0.01790 -0.00154 -0.00148 0.00455 73 3PZ 0.00768 0.00154 -0.01120 -0.00149 0.00091 74 4XX -0.00039 0.00148 -0.00149 0.00028 -0.00019 75 4YY 0.00225 -0.00455 0.00091 -0.00019 0.00025 76 4ZZ -0.00126 0.00169 0.00065 0.00002 -0.00022 77 4XY -0.00185 0.00279 0.00000 0.00002 0.00030 78 4XZ -0.00005 0.00039 -0.00017 -0.00008 0.00002 79 4YZ -0.00111 0.00182 0.00004 -0.00011 0.00020 80 6 C 1S -0.00050 -0.00155 0.00319 -0.00034 -0.00006 81 2S 0.00218 0.00657 -0.00868 0.00084 -0.00004 82 2PX -0.00801 0.00963 -0.00548 0.00135 -0.00174 83 2PY 0.00801 -0.00036 -0.02177 -0.00008 0.00067 84 2PZ 0.00693 -0.00130 0.01274 0.00004 0.00023 85 3S 0.00720 0.00642 -0.00868 0.00273 0.00069 86 3PX -0.00217 0.00291 -0.00125 0.00130 -0.00133 87 3PY 0.00392 0.00096 -0.01105 0.00014 0.00045 88 3PZ -0.00191 -0.00025 0.00817 0.00015 0.00002 89 4XX -0.00161 0.00092 -0.00051 -0.00015 0.00002 90 4YY 0.00085 -0.00029 -0.00029 0.00001 0.00008 91 4ZZ 0.00088 -0.00072 0.00080 0.00003 -0.00008 92 4XY -0.00058 0.00091 0.00073 -0.00010 0.00026 93 4XZ 0.00123 -0.00128 0.00013 -0.00009 0.00008 94 4YZ -0.00117 0.00111 0.00009 0.00001 -0.00010 95 7 H 1S 0.02121 -0.00591 -0.01719 -0.00217 -0.00188 96 2S 0.02638 -0.01085 -0.02840 -0.00472 -0.00174 97 8 H 1S 0.01238 -0.00857 -0.00067 0.00365 0.00208 98 2S 0.01876 -0.01628 -0.00134 0.00080 0.00289 99 9 H 1S 0.06157 0.09321 0.03767 -0.00197 0.00830 100 2S 0.05897 0.07963 0.03551 -0.00062 0.00870 101 10 H 1S -0.00789 0.00660 -0.12124 -0.00861 -0.00831 102 2S -0.00592 0.00278 -0.10281 -0.00711 -0.00728 103 11 H 1S -0.01501 0.01887 -0.01129 -0.00126 -0.00201 104 2S -0.01484 0.02227 -0.02585 -0.00224 -0.00415 105 12 H 1S -0.01064 0.00928 -0.00591 0.00699 -0.00154 106 2S -0.02113 0.01473 -0.00477 0.00697 -0.00335 107 13 H 1S 0.02090 -0.02600 0.00450 0.00029 -0.00190 108 2S 0.02679 -0.04175 0.00212 0.00030 -0.00219 109 14 H 1S -0.01027 0.00852 0.01065 0.00028 -0.00064 110 2S -0.00755 0.00611 0.00208 -0.00032 -0.00182 111 15 H 1S -0.00212 0.00298 0.00675 -0.00021 0.00075 112 2S -0.00148 0.00568 0.00739 -0.00058 0.00140 113 16 H 1S 0.00715 -0.00160 0.00654 0.00039 -0.00007 114 2S 0.01109 -0.00767 0.00706 -0.00037 -0.00035 46 47 48 49 50 46 4ZZ 0.00204 47 4XY -0.00005 0.00133 48 4XZ 0.00003 0.00020 0.00057 49 4YZ -0.00029 0.00043 -0.00006 0.00047 50 4 C 1S 0.00165 0.00427 -0.00133 0.00238 2.05109 51 2S -0.00404 -0.00789 0.00244 -0.00427 -0.05369 52 2PX 0.00282 -0.00184 -0.00133 0.00355 -0.00235 53 2PY -0.00379 -0.00853 0.00405 -0.00472 0.00000 54 2PZ 0.00858 0.00361 0.00435 -0.00615 -0.00140 55 3S -0.00437 -0.00947 0.00188 -0.00494 -0.18441 56 3PX 0.00096 -0.00046 -0.00049 0.00174 0.00202 57 3PY -0.00242 -0.00424 0.00212 -0.00195 0.00000 58 3PZ 0.00336 0.00197 0.00213 -0.00268 -0.00092 59 4XX -0.00027 -0.00033 -0.00043 0.00026 -0.01740 60 4YY -0.00045 0.00058 0.00011 0.00033 -0.01448 61 4ZZ 0.00101 0.00008 0.00031 -0.00043 -0.01767 62 4XY 0.00012 0.00036 0.00002 0.00021 0.00000 63 4XZ 0.00036 0.00012 0.00015 -0.00023 0.00074 64 4YZ -0.00040 0.00020 -0.00014 0.00017 0.00000 65 5 C 1S 0.00034 -0.00061 0.00028 -0.00055 0.01073 66 2S -0.00112 0.00149 -0.00069 0.00120 -0.01960 67 2PX -0.00137 0.00167 -0.00026 0.00071 -0.02708 68 2PY -0.00300 0.00337 -0.00139 0.00231 -0.05503 69 2PZ -0.00061 0.00017 -0.00088 -0.00047 -0.01880 70 3S -0.00286 0.00248 -0.00024 0.00210 0.00280 71 3PX -0.00126 0.00185 -0.00005 0.00111 -0.00454 72 3PY -0.00169 0.00279 -0.00039 0.00182 -0.01242 73 3PZ 0.00065 0.00000 -0.00017 -0.00004 -0.00579 74 4XX 0.00002 -0.00002 -0.00008 0.00011 -0.00005 75 4YY -0.00022 -0.00030 0.00002 -0.00020 -0.00394 76 4ZZ 0.00032 0.00011 0.00012 -0.00003 0.00165 77 4XY -0.00011 0.00000 -0.00009 0.00011 -0.00427 78 4XZ 0.00012 0.00009 0.00006 -0.00007 -0.00133 79 4YZ 0.00003 0.00011 0.00007 -0.00009 -0.00238 80 6 C 1S 0.00022 -0.00008 -0.00002 -0.00014 -0.00248 81 2S -0.00012 -0.00011 0.00015 0.00040 0.00460 82 2PX 0.00034 -0.00015 -0.00065 0.00047 0.00992 83 2PY -0.00019 -0.00065 0.00072 0.00028 0.00601 84 2PZ 0.00030 -0.00029 0.00012 0.00026 0.00194 85 3S -0.00235 -0.00066 0.00015 0.00118 0.00664 86 3PX 0.00010 0.00065 -0.00067 0.00048 0.00764 87 3PY -0.00030 -0.00042 0.00047 -0.00012 0.00411 88 3PZ -0.00037 -0.00018 -0.00014 -0.00006 0.00208 89 4XX 0.00006 -0.00019 -0.00010 -0.00002 -0.00088 90 4YY -0.00011 0.00024 0.00005 -0.00006 -0.00067 91 4ZZ 0.00014 -0.00004 0.00006 0.00006 0.00062 92 4XY -0.00008 0.00024 -0.00006 0.00004 -0.00152 93 4XZ 0.00001 0.00000 0.00002 0.00000 -0.00051 94 4YZ 0.00006 -0.00003 -0.00004 -0.00008 -0.00006 95 7 H 1S 0.00715 -0.00004 -0.00517 0.00051 0.00447 96 2S 0.00904 0.00035 -0.00260 -0.00002 0.00338 97 8 H 1S -0.00279 -0.00681 0.00149 0.00020 -0.00789 98 2S -0.00226 -0.00607 0.00267 -0.00064 -0.00901 99 9 H 1S -0.00598 0.01295 0.00450 0.00704 0.00867 100 2S -0.00632 0.01209 0.00389 0.00621 0.01076 101 10 H 1S 0.01749 0.00045 0.00159 -0.00183 0.00789 102 2S 0.01650 -0.00029 0.00104 -0.00234 0.01019 103 11 H 1S 0.00618 -0.00071 0.00377 -0.00557 -0.05221 104 2S 0.00897 0.00101 0.00296 -0.00426 -0.00507 105 12 H 1S -0.00248 -0.00517 -0.00181 0.00216 -0.05309 106 2S -0.00187 -0.00309 -0.00287 0.00281 -0.00828 107 13 H 1S 0.00017 -0.00108 0.00040 -0.00092 0.00867 108 2S -0.00001 -0.00181 0.00073 -0.00148 0.01076 109 14 H 1S 0.00098 0.00063 0.00067 0.00036 0.00789 110 2S 0.00307 0.00036 0.00112 -0.00037 0.01019 111 15 H 1S -0.00044 0.00121 -0.00019 -0.00017 -0.00789 112 2S -0.00074 0.00223 -0.00013 -0.00031 -0.00901 113 16 H 1S 0.00043 -0.00021 0.00026 0.00042 0.00447 114 2S 0.00169 0.00002 0.00049 0.00028 0.00338 51 52 53 54 55 51 2S 0.30484 52 2PX 0.00057 0.39648 53 2PY 0.00000 0.00000 0.38161 54 2PZ -0.00248 -0.00752 0.00000 0.39932 55 3S 0.27995 -0.01185 0.00000 0.00890 0.29443 56 3PX 0.00105 0.17709 0.00000 -0.00736 -0.00974 57 3PY 0.00000 0.00000 0.17141 0.00000 0.00000 58 3PZ 0.00139 0.00126 0.00000 0.17444 0.00349 59 4XX -0.00136 0.01638 0.00000 -0.01268 -0.00030 60 4YY -0.00724 -0.01400 0.00000 -0.00829 -0.00717 61 4ZZ -0.00086 0.00369 0.00000 0.02429 0.00075 62 4XY 0.00000 0.00000 -0.01359 0.00000 0.00000 63 4XZ -0.00189 -0.01223 0.00000 0.00693 -0.00126 64 4YZ 0.00000 0.00000 -0.00724 0.00000 0.00000 65 5 C 1S -0.01933 0.03381 0.05208 0.01860 0.00089 66 2S 0.03137 -0.06690 -0.10737 -0.03879 0.01159 67 2PX 0.05777 -0.06410 -0.12421 -0.04405 0.03493 68 2PY 0.11119 -0.13405 -0.21737 -0.07861 0.12036 69 2PZ 0.03950 -0.04577 -0.07742 -0.01843 0.04252 70 3S 0.00759 -0.08667 -0.10182 -0.04370 0.00111 71 3PX 0.01626 -0.02316 -0.05912 -0.02769 -0.00067 72 3PY 0.03531 -0.05600 -0.10405 -0.04375 0.03013 73 3PZ 0.01473 -0.02694 -0.03727 -0.00619 0.01531 74 4XX -0.00085 0.01022 0.00028 -0.00142 -0.00024 75 4YY 0.00693 -0.00773 0.00192 -0.00485 0.00636 76 4ZZ -0.00404 0.00282 0.00379 0.00858 -0.00437 77 4XY 0.00789 0.00184 -0.00853 -0.00361 0.00947 78 4XZ 0.00244 -0.00133 -0.00405 0.00435 0.00188 79 4YZ 0.00427 -0.00355 -0.00472 0.00615 0.00494 80 6 C 1S 0.00477 -0.00995 -0.00613 0.00365 0.00539 81 2S -0.01234 0.02355 0.01505 -0.00592 -0.00602 82 2PX -0.02452 0.03911 0.02900 -0.00452 -0.03427 83 2PY -0.01318 0.01155 0.01931 0.00401 -0.03559 84 2PZ -0.00243 -0.00915 0.00192 -0.01210 -0.02264 85 3S -0.01030 0.05487 0.02196 -0.03493 -0.00294 86 3PX -0.01474 0.03971 0.01479 -0.00874 -0.02608 87 3PY -0.00676 0.00272 0.01274 0.01078 -0.01291 88 3PZ -0.00324 -0.01297 0.00223 -0.01170 -0.00687 89 4XX 0.00116 -0.00277 -0.00303 -0.00047 0.00257 90 4YY 0.00120 -0.00171 -0.00181 0.00026 0.00210 91 4ZZ -0.00154 0.00253 0.00296 0.00074 -0.00439 92 4XY 0.00325 -0.00566 -0.00763 -0.00140 0.00402 93 4XZ 0.00136 -0.00163 -0.00167 0.00007 0.00050 94 4YZ 0.00004 0.00034 0.00035 0.00134 0.00276 95 7 H 1S -0.00865 0.00926 -0.01358 -0.00555 -0.02582 96 2S -0.00630 0.00755 -0.01369 0.01512 -0.03495 97 8 H 1S 0.01644 -0.02021 0.03143 -0.00313 0.03837 98 2S 0.02076 -0.03883 0.04690 0.00090 0.03942 99 9 H 1S -0.01868 -0.00059 -0.03342 -0.00004 -0.03976 100 2S -0.02024 0.00045 -0.06896 -0.00197 -0.04071 101 10 H 1S -0.02071 0.01056 -0.01906 0.02674 -0.03057 102 2S -0.02243 0.02270 -0.03266 0.06246 -0.03178 103 11 H 1S 0.09849 0.02307 0.00000 0.26486 0.09853 104 2S 0.01783 0.01961 0.00000 0.24277 0.01648 105 12 H 1S 0.10285 0.24384 0.00000 -0.10972 0.08859 106 2S 0.02504 0.21738 0.00000 -0.09949 0.01650 107 13 H 1S -0.01868 -0.00059 0.03342 -0.00004 -0.03976 108 2S -0.02024 0.00045 0.06896 -0.00197 -0.04071 109 14 H 1S -0.02071 0.01056 0.01906 0.02674 -0.03057 110 2S -0.02243 0.02270 0.03266 0.06246 -0.03178 111 15 H 1S 0.01644 -0.02021 -0.03143 -0.00313 0.03837 112 2S 0.02076 -0.03883 -0.04690 0.00090 0.03942 113 16 H 1S -0.00865 0.00926 0.01358 -0.00555 -0.02582 114 2S -0.00630 0.00755 0.01369 0.01512 -0.03495 56 57 58 59 60 56 3PX 0.08074 57 3PY 0.00000 0.08101 58 3PZ 0.00004 0.00000 0.07797 59 4XX 0.00753 0.00000 -0.00525 0.00159 60 4YY -0.00592 0.00000 -0.00362 -0.00042 0.00165 61 4ZZ 0.00125 0.00000 0.01046 -0.00057 -0.00070 62 4XY 0.00000 -0.00532 0.00000 0.00000 0.00000 63 4XZ -0.00551 0.00000 0.00287 -0.00076 0.00024 64 4YZ 0.00000 -0.00280 0.00000 0.00000 0.00000 65 5 C 1S 0.00926 0.01101 0.00570 0.00033 -0.00434 66 2S -0.02322 -0.03296 -0.01367 -0.00123 0.00727 67 2PX -0.02967 -0.06519 -0.02002 -0.00874 0.00883 68 2PY -0.06131 -0.09534 -0.03654 -0.00074 -0.00252 69 2PZ -0.01902 -0.04218 -0.00681 0.00121 0.00511 70 3S -0.03412 -0.02928 -0.01709 -0.00219 0.00876 71 3PX -0.00958 -0.02969 -0.01162 -0.00352 0.00454 72 3PY -0.02355 -0.04573 -0.01901 -0.00018 -0.00040 73 3PZ -0.01153 -0.01997 -0.00327 -0.00019 0.00263 74 4XX 0.00468 -0.00015 -0.00033 0.00069 -0.00038 75 4YY -0.00343 0.00009 -0.00212 -0.00038 0.00054 76 4ZZ 0.00096 0.00242 0.00336 -0.00027 -0.00045 77 4XY 0.00046 -0.00424 -0.00197 0.00033 -0.00058 78 4XZ -0.00049 -0.00212 0.00213 -0.00043 0.00011 79 4YZ -0.00174 -0.00195 0.00268 -0.00026 -0.00033 80 6 C 1S -0.00598 -0.00486 0.00236 -0.00180 0.00036 81 2S 0.01009 0.01047 -0.00378 0.00356 -0.00135 82 2PX 0.02214 0.02533 -0.00108 0.00814 -0.00223 83 2PY 0.01079 0.02821 0.01160 0.00229 -0.00035 84 2PZ -0.01160 0.00373 -0.01598 -0.00206 0.00092 85 3S 0.02494 0.01549 -0.01292 0.00593 -0.00199 86 3PX 0.02085 0.01014 -0.00289 0.00507 -0.00186 87 3PY 0.00314 0.01582 0.01020 0.00067 -0.00024 88 3PZ -0.01003 0.00205 -0.01029 -0.00089 0.00087 89 4XX -0.00117 -0.00096 -0.00016 0.00000 0.00029 90 4YY -0.00068 -0.00182 0.00056 -0.00025 0.00010 91 4ZZ 0.00098 0.00186 -0.00027 -0.00005 -0.00019 92 4XY -0.00265 -0.00423 -0.00093 -0.00014 -0.00005 93 4XZ -0.00066 -0.00146 -0.00006 -0.00025 0.00013 94 4YZ -0.00043 -0.00048 0.00025 -0.00006 -0.00004 95 7 H 1S 0.00029 -0.01004 -0.00967 0.00003 -0.00049 96 2S 0.00198 -0.00956 0.00033 -0.00148 -0.00099 97 8 H 1S -0.01198 0.02814 -0.00464 -0.00223 0.00045 98 2S -0.01993 0.03419 -0.00152 -0.00315 0.00103 99 9 H 1S 0.00356 -0.01495 0.00313 -0.00325 0.00867 100 2S 0.00394 -0.02790 0.00289 -0.00286 0.00669 101 10 H 1S 0.00569 -0.01937 0.01136 -0.00179 -0.00156 102 2S 0.00920 -0.02086 0.02489 -0.00254 -0.00378 103 11 H 1S 0.00753 0.00000 0.11632 -0.00778 -0.00929 104 2S 0.00584 0.00000 0.10476 -0.00768 -0.00750 105 12 H 1S 0.11034 0.00000 -0.04416 0.01416 -0.00915 106 2S 0.09861 0.00000 -0.04034 0.01375 -0.00722 107 13 H 1S 0.00356 0.01495 0.00313 -0.00325 0.00867 108 2S 0.00394 0.02790 0.00289 -0.00286 0.00669 109 14 H 1S 0.00569 0.01937 0.01136 -0.00179 -0.00156 110 2S 0.00920 0.02086 0.02489 -0.00254 -0.00378 111 15 H 1S -0.01198 -0.02814 -0.00464 -0.00223 0.00045 112 2S -0.01993 -0.03419 -0.00152 -0.00315 0.00103 113 16 H 1S 0.00029 0.01004 -0.00967 0.00003 -0.00049 114 2S 0.00198 0.00956 0.00033 -0.00148 -0.00100 61 62 63 64 65 61 4ZZ 0.00197 62 4XY 0.00000 0.00078 63 4XZ 0.00047 0.00000 0.00063 64 4YZ 0.00000 0.00026 0.00000 0.00048 65 5 C 1S 0.00168 -0.00397 -0.00131 -0.00243 2.05106 66 2S -0.00401 0.00772 0.00234 0.00440 -0.05405 67 2PX -0.00247 -0.00127 0.00052 0.00336 -0.00213 68 2PY -0.00414 0.00914 0.00281 0.00515 0.00166 69 2PZ -0.00860 0.00336 -0.00388 -0.00648 0.00291 70 3S -0.00499 0.00755 0.00284 0.00473 -0.18458 71 3PX -0.00173 -0.00011 -0.00021 0.00175 0.00031 72 3PY -0.00239 0.00444 0.00096 0.00238 0.00058 73 3PZ -0.00350 0.00169 -0.00136 -0.00315 0.00080 74 4XX -0.00020 0.00007 -0.00046 -0.00027 -0.01530 75 4YY -0.00050 -0.00032 -0.00001 -0.00023 -0.01664 76 4ZZ 0.00101 -0.00012 0.00036 0.00040 -0.01773 77 4XY -0.00008 0.00036 -0.00012 0.00020 0.00145 78 4XZ 0.00031 -0.00002 0.00015 0.00014 -0.00058 79 4YZ 0.00043 0.00021 0.00023 0.00017 0.00049 80 6 C 1S 0.00048 -0.00093 0.00056 0.00058 0.01074 81 2S -0.00125 0.00178 -0.00119 -0.00123 -0.02007 82 2PX -0.00294 0.00509 -0.00228 -0.00276 -0.05792 83 2PY -0.00066 0.00135 -0.00072 -0.00077 -0.00747 84 2PZ 0.00106 -0.00193 -0.00047 0.00094 0.02590 85 3S -0.00342 0.00148 -0.00316 -0.00157 0.00703 86 3PX -0.00158 0.00204 -0.00203 -0.00139 -0.01207 87 3PY 0.00005 0.00052 -0.00014 -0.00032 -0.00215 88 3PZ -0.00012 -0.00103 0.00003 0.00065 0.00512 89 4XX -0.00026 0.00022 0.00004 -0.00005 -0.00550 90 4YY 0.00001 -0.00014 0.00007 0.00004 0.00191 91 4ZZ 0.00037 -0.00014 0.00002 0.00014 0.00124 92 4XY -0.00006 0.00029 0.00017 0.00018 -0.00034 93 4XZ -0.00002 -0.00016 -0.00004 -0.00010 0.00378 94 4YZ 0.00007 -0.00008 0.00003 -0.00001 0.00008 95 7 H 1S 0.00111 0.00067 -0.00057 -0.00045 0.00179 96 2S 0.00337 0.00090 0.00036 -0.00096 0.00376 97 8 H 1S 0.00011 0.00051 0.00093 -0.00080 -0.00099 98 2S 0.00009 0.00001 0.00143 -0.00123 -0.00084 99 9 H 1S -0.00248 0.00246 -0.00091 0.00166 -0.00745 100 2S -0.00204 0.00451 -0.00110 0.00293 -0.00805 101 10 H 1S 0.00610 -0.00046 0.00374 -0.00557 0.00393 102 2S 0.00857 0.00096 0.00341 -0.00370 0.00341 103 11 H 1S 0.01745 0.00000 0.00374 0.00000 0.00802 104 2S 0.01722 0.00000 0.00465 0.00000 0.01098 105 12 H 1S -0.00457 0.00000 -0.01015 0.00000 0.00876 106 2S -0.00475 0.00000 -0.00891 0.00000 0.01062 107 13 H 1S -0.00248 -0.00246 -0.00091 -0.00166 -0.05259 108 2S -0.00204 -0.00451 -0.00110 -0.00293 -0.00609 109 14 H 1S 0.00610 0.00046 0.00374 0.00557 -0.05310 110 2S 0.00857 -0.00096 0.00341 0.00370 -0.00565 111 15 H 1S 0.00011 -0.00051 0.00093 0.00080 0.00796 112 2S 0.00009 -0.00001 0.00143 0.00123 0.00813 113 16 H 1S 0.00111 -0.00067 -0.00057 0.00045 0.00905 114 2S 0.00337 -0.00090 0.00036 0.00096 0.01213 66 67 68 69 70 66 2S 0.30659 67 2PX 0.00137 0.38164 68 2PY 0.00031 -0.00452 0.39374 69 2PZ -0.00154 0.00901 -0.00563 0.40280 70 3S 0.28197 0.00024 0.01094 -0.01127 0.28824 71 3PX 0.00208 0.16678 0.00070 0.00472 -0.00248 72 3PY -0.00478 0.00181 0.17716 0.00093 -0.00363 73 3PZ -0.00322 0.00707 0.00025 0.18259 -0.00619 74 4XX -0.00565 -0.00930 -0.00196 0.01036 -0.00545 75 4YY -0.00301 0.01442 -0.00239 0.01022 -0.00195 76 4ZZ -0.00069 -0.00258 -0.00063 -0.02471 0.00104 77 4XY -0.00287 -0.00499 0.01710 -0.00137 -0.00267 78 4XZ 0.00131 0.01050 -0.00142 -0.00234 0.00135 79 4YZ -0.00127 -0.00168 0.01014 -0.00308 -0.00080 80 6 C 1S -0.02003 0.06264 -0.00010 -0.02610 0.00607 81 2S 0.03329 -0.12968 -0.00019 0.05246 0.00123 82 2PX 0.11843 -0.26236 -0.01943 0.11649 0.11179 83 2PY 0.01323 -0.03082 0.01309 0.00999 0.02093 84 2PZ -0.05319 0.12209 0.00564 -0.04155 -0.05891 85 3S 0.00214 -0.12840 0.00573 0.06792 -0.02918 86 3PX 0.03645 -0.12401 -0.01077 0.05568 0.02883 87 3PY 0.00416 -0.01376 0.00371 0.00243 0.00890 88 3PZ -0.01427 0.05600 0.00079 -0.02373 -0.01279 89 4XX 0.00955 -0.00159 -0.00250 0.00793 0.01085 90 4YY -0.00450 0.00730 0.00118 -0.00079 -0.00431 91 4ZZ -0.00338 0.00304 0.00001 -0.01105 -0.00483 92 4XY 0.00097 -0.00180 0.01167 0.00040 0.00003 93 4XZ -0.00706 0.00892 0.00062 0.00523 -0.00795 94 4YZ -0.00014 -0.00011 -0.00230 -0.00014 0.00068 95 7 H 1S -0.00095 0.00269 0.00159 0.00183 -0.02121 96 2S -0.00659 0.00875 0.00040 -0.00507 -0.03210 97 8 H 1S 0.00074 -0.00136 -0.00144 0.00095 0.01140 98 2S -0.00059 0.00035 -0.00459 0.00472 0.01126 99 9 H 1S 0.01567 0.01759 0.03350 0.00402 0.03762 100 2S 0.01885 0.02570 0.05972 0.00215 0.03303 101 10 H 1S -0.00772 -0.00732 -0.01509 0.00471 -0.02162 102 2S -0.00801 -0.00629 -0.01413 -0.01535 -0.02633 103 11 H 1S -0.02033 -0.01388 -0.01834 -0.02684 -0.03460 104 2S -0.02419 -0.02088 -0.03768 -0.06490 -0.03545 105 12 H 1S -0.01906 -0.02784 -0.01790 0.00154 -0.03823 106 2S -0.02064 -0.05575 -0.03628 0.00362 -0.03301 107 13 H 1S 0.10115 0.14053 -0.20971 0.08601 0.08720 108 2S 0.01954 0.12959 -0.18843 0.08024 0.00644 109 14 H 1S 0.10184 -0.01766 -0.00581 -0.26630 0.10090 110 2S 0.01958 -0.01365 -0.00420 -0.23143 0.01725 111 15 H 1S -0.01775 0.02758 0.01963 -0.00145 -0.02968 112 2S -0.01626 0.05106 0.03891 -0.00263 -0.01850 113 16 H 1S -0.02227 0.02294 0.00303 -0.03123 -0.04109 114 2S -0.02704 0.04024 0.00274 -0.06771 -0.04446 71 72 73 74 75 71 3PX 0.07788 72 3PY 0.00633 0.08661 73 3PZ 0.00307 0.00263 0.08563 74 4XX -0.00343 -0.00047 0.00439 0.00119 75 4YY 0.00581 -0.00124 0.00474 -0.00002 0.00130 76 4ZZ -0.00129 -0.00061 -0.01107 -0.00061 -0.00071 77 4XY -0.00257 0.00729 -0.00051 0.00020 -0.00029 78 4XZ 0.00423 -0.00067 -0.00082 -0.00032 0.00034 79 4YZ -0.00093 0.00415 -0.00136 -0.00013 -0.00022 80 6 C 1S 0.01355 -0.00134 -0.00654 -0.00565 0.00217 81 2S -0.03873 0.00145 0.01633 0.00986 -0.00513 82 2PX -0.11752 -0.00713 0.05081 0.00386 -0.00837 83 2PY -0.00233 0.00618 -0.00003 0.00057 -0.00260 84 2PZ 0.05839 0.00370 -0.02138 -0.00808 0.00145 85 3S -0.03342 0.00606 0.02009 0.01234 -0.00478 86 3PX -0.05360 -0.00033 0.02368 0.00239 -0.00411 87 3PY -0.00021 -0.00027 -0.00279 0.00063 -0.00125 88 3PZ 0.02433 -0.00260 -0.01343 -0.00429 0.00076 89 4XX -0.00170 -0.00227 0.00391 0.00007 0.00018 90 4YY 0.00322 0.00056 -0.00066 0.00015 0.00040 91 4ZZ 0.00222 0.00093 -0.00487 -0.00056 -0.00032 92 4XY -0.00084 0.00570 0.00030 0.00000 -0.00006 93 4XZ 0.00448 0.00119 0.00282 0.00017 0.00051 94 4YZ -0.00096 -0.00221 -0.00032 0.00004 0.00006 95 7 H 1S 0.00715 0.00160 0.00654 0.00039 -0.00007 96 2S 0.01109 0.00767 0.00706 -0.00037 -0.00035 97 8 H 1S -0.00212 -0.00298 0.00675 -0.00021 0.00075 98 2S -0.00148 -0.00568 0.00739 -0.00058 0.00140 99 9 H 1S 0.02090 0.02600 0.00450 0.00029 -0.00190 100 2S 0.02679 0.04175 0.00212 0.00030 -0.00219 101 10 H 1S -0.01027 -0.00852 0.01065 0.00028 -0.00064 102 2S -0.00755 -0.00611 0.00208 -0.00032 -0.00182 103 11 H 1S -0.01501 -0.01887 -0.01129 -0.00126 -0.00201 104 2S -0.01484 -0.02227 -0.02585 -0.00224 -0.00415 105 12 H 1S -0.01064 -0.00928 -0.00591 0.00699 -0.00154 106 2S -0.02113 -0.01473 -0.00477 0.00697 -0.00335 107 13 H 1S 0.06157 -0.09321 0.03767 -0.00197 0.00830 108 2S 0.05897 -0.07963 0.03551 -0.00062 0.00870 109 14 H 1S -0.00789 -0.00660 -0.12124 -0.00861 -0.00831 110 2S -0.00592 -0.00278 -0.10281 -0.00711 -0.00728 111 15 H 1S 0.01238 0.00857 -0.00067 0.00365 0.00208 112 2S 0.01876 0.01628 -0.00134 0.00080 0.00289 113 16 H 1S 0.02121 0.00591 -0.01719 -0.00217 -0.00188 114 2S 0.02638 0.01085 -0.02840 -0.00472 -0.00174 76 77 78 79 80 76 4ZZ 0.00204 77 4XY 0.00005 0.00133 78 4XZ 0.00003 -0.00020 0.00057 79 4YZ 0.00029 0.00043 0.00006 0.00047 80 6 C 1S 0.00104 -0.00104 0.00377 0.00037 2.05172 81 2S -0.00270 0.00207 -0.00711 -0.00070 -0.05568 82 2PX -0.00259 0.00138 -0.00888 -0.00150 -0.00366 83 2PY -0.00038 -0.01004 -0.00095 0.00195 0.00638 84 2PZ 0.01005 -0.00136 -0.00404 -0.00057 -0.00309 85 3S -0.00527 0.00125 -0.00734 -0.00077 -0.19467 86 3PX -0.00130 0.00113 -0.00445 -0.00100 -0.00052 87 3PY -0.00027 -0.00539 -0.00027 0.00123 -0.00535 88 3PZ 0.00489 -0.00058 -0.00199 -0.00036 0.00046 89 4XX -0.00061 -0.00022 0.00016 -0.00009 -0.01591 90 4YY -0.00034 0.00007 0.00043 0.00007 -0.01754 91 4ZZ 0.00119 -0.00004 -0.00029 0.00002 -0.01804 92 4XY -0.00004 0.00100 -0.00007 0.00023 -0.00121 93 4XZ -0.00046 -0.00004 0.00022 -0.00004 -0.00081 94 4YZ 0.00000 0.00026 0.00002 -0.00004 -0.00047 95 7 H 1S 0.00043 0.00021 0.00026 -0.00042 0.00276 96 2S 0.00169 -0.00002 0.00049 -0.00028 0.00203 97 8 H 1S -0.00044 -0.00121 -0.00019 0.00017 -0.00654 98 2S -0.00074 -0.00223 -0.00013 0.00031 -0.00623 99 9 H 1S 0.00017 0.00108 0.00040 0.00092 -0.00106 100 2S -0.00001 0.00181 0.00073 0.00148 -0.00193 101 10 H 1S 0.00098 -0.00063 0.00067 -0.00036 0.00124 102 2S 0.00307 -0.00036 0.00112 0.00037 0.00207 103 11 H 1S 0.00618 0.00071 0.00377 0.00557 0.00462 104 2S 0.00897 -0.00101 0.00296 0.00426 0.00402 105 12 H 1S -0.00248 0.00517 -0.00181 -0.00216 -0.00847 106 2S -0.00187 0.00309 -0.00287 -0.00281 -0.01049 107 13 H 1S -0.00598 -0.01295 0.00450 -0.00704 0.00994 108 2S -0.00632 -0.01209 0.00389 -0.00621 0.01143 109 14 H 1S 0.01749 -0.00045 0.00159 0.00183 0.00818 110 2S 0.01650 0.00029 0.00104 0.00234 0.01028 111 15 H 1S -0.00279 0.00681 0.00149 -0.00020 -0.05474 112 2S -0.00226 0.00607 0.00267 0.00064 -0.00944 113 16 H 1S 0.00715 0.00004 -0.00517 -0.00051 -0.05427 114 2S 0.00904 -0.00035 -0.00260 0.00002 -0.00643 81 82 83 84 85 81 2S 0.30690 82 2PX 0.01230 0.38404 83 2PY -0.01418 0.02975 0.37657 84 2PZ 0.00438 -0.00612 0.01690 0.40834 85 3S 0.30937 -0.01229 0.04543 -0.01543 0.35000 86 3PX 0.00074 0.18519 0.00541 0.00687 -0.01067 87 3PY 0.00467 -0.00202 0.19491 0.00052 0.04033 88 3PZ 0.00025 -0.00019 0.00165 0.19059 -0.01168 89 4XX -0.00473 0.00595 0.00320 -0.01161 -0.00399 90 4YY -0.00159 -0.01407 -0.00421 -0.01054 0.00110 91 4ZZ -0.00011 0.00110 0.00102 0.02455 -0.00056 92 4XY 0.00297 0.00124 -0.01839 -0.00210 0.00036 93 4XZ 0.00158 -0.01090 -0.00238 0.00033 0.00248 94 4YZ 0.00143 -0.00188 -0.01038 -0.00186 0.00010 95 7 H 1S -0.00495 0.00631 -0.01022 -0.00207 -0.01700 96 2S -0.00525 0.00698 -0.01448 0.01910 -0.02431 97 8 H 1S 0.01278 -0.01722 0.03334 -0.00371 0.03413 98 2S 0.01408 -0.02357 0.05567 -0.00353 0.03523 99 9 H 1S 0.00162 -0.00303 0.00102 -0.00097 0.00629 100 2S 0.00187 -0.00764 0.00273 -0.00467 0.00996 101 10 H 1S 0.00054 0.00162 -0.00002 -0.00173 -0.01592 102 2S -0.00255 0.00028 -0.00679 0.00740 -0.02277 103 11 H 1S -0.00874 -0.01655 -0.00306 -0.00368 -0.02790 104 2S -0.00800 -0.01625 -0.00335 0.01802 -0.03217 105 12 H 1S 0.01808 0.03570 0.00568 -0.00834 0.04596 106 2S 0.02415 0.05810 0.01484 -0.00864 0.04889 107 13 H 1S -0.02423 -0.02606 0.00826 0.00532 -0.03013 108 2S -0.02555 -0.05964 0.02584 0.00740 -0.01747 109 14 H 1S -0.01901 -0.02034 0.00035 0.02770 -0.04438 110 2S -0.02141 -0.03580 -0.00659 0.06582 -0.04395 111 15 H 1S 0.10674 -0.12206 -0.22083 -0.08998 0.09014 112 2S 0.02754 -0.10026 -0.18432 -0.07466 0.01088 113 16 H 1S 0.10533 0.00812 0.00084 0.26628 0.09264 114 2S 0.02206 0.00830 -0.00397 0.23012 0.00191 86 87 88 89 90 86 3PX 0.09585 87 3PY -0.00789 0.10513 88 3PZ 0.00255 -0.00205 0.09285 89 4XX 0.00130 0.00160 -0.00472 0.00125 90 4YY -0.00647 -0.00118 -0.00476 0.00010 0.00120 91 4ZZ 0.00161 -0.00033 0.01073 -0.00085 -0.00066 92 4XY 0.00108 -0.00944 -0.00097 -0.00032 0.00019 93 4XZ -0.00459 -0.00118 -0.00077 -0.00026 0.00041 94 4YZ -0.00135 -0.00463 0.00006 0.00011 0.00023 95 7 H 1S 0.01198 -0.00756 -0.01047 -0.00036 -0.00066 96 2S 0.01425 -0.01435 -0.00468 -0.00172 -0.00195 97 8 H 1S -0.02740 0.02342 -0.00643 0.00138 -0.00149 98 2S -0.03028 0.03545 -0.00492 0.00174 -0.00139 99 9 H 1S -0.00047 -0.00008 -0.00338 -0.00071 0.00101 100 2S 0.00067 0.00077 -0.00713 -0.00193 0.00178 101 10 H 1S -0.00140 -0.00344 -0.00337 0.00062 -0.00022 102 2S 0.00059 -0.00725 -0.00250 -0.00043 -0.00085 103 11 H 1S -0.01203 0.00375 -0.00730 -0.00073 0.00041 104 2S -0.00994 0.00151 0.00242 -0.00206 -0.00056 105 12 H 1S 0.03076 -0.00158 -0.00756 -0.00076 -0.00125 106 2S 0.04120 0.00305 -0.00614 -0.00057 -0.00209 107 13 H 1S -0.01897 0.00570 0.00532 0.00570 0.00067 108 2S -0.02907 0.01543 0.00146 0.00248 0.00219 109 14 H 1S -0.01642 0.00033 0.01874 -0.00241 -0.00219 110 2S -0.01733 -0.00471 0.03071 -0.00520 -0.00230 111 15 H 1S -0.05752 -0.10275 -0.03947 -0.00254 0.00882 112 2S -0.04608 -0.08724 -0.03073 -0.00152 0.00801 113 16 H 1S 0.01061 -0.00267 0.12122 -0.00977 -0.00768 114 2S 0.01451 -0.01103 0.09970 -0.00912 -0.00733 91 92 93 94 95 91 4ZZ 0.00208 92 4XY -0.00004 0.00145 93 4XZ -0.00004 0.00008 0.00072 94 4YZ -0.00033 0.00039 -0.00011 0.00059 95 7 H 1S 0.00144 0.00110 0.00115 -0.00041 0.21311 96 2S 0.00425 0.00142 0.00232 -0.00199 0.16856 97 8 H 1S 0.00014 -0.00190 0.00061 -0.00089 -0.02295 98 2S -0.00024 -0.00318 0.00063 -0.00121 -0.04168 99 9 H 1S -0.00018 0.00124 0.00014 -0.00045 -0.01288 100 2S 0.00012 0.00248 0.00069 -0.00137 -0.01006 101 10 H 1S 0.00042 -0.00052 0.00010 0.00044 0.02753 102 2S 0.00219 0.00004 0.00046 -0.00014 0.05175 103 11 H 1S 0.00113 -0.00001 0.00018 0.00090 -0.00131 104 2S 0.00371 -0.00049 -0.00022 0.00044 0.01659 105 12 H 1S 0.00036 -0.00185 -0.00104 -0.00014 0.00259 106 2S 0.00042 -0.00237 -0.00177 -0.00027 0.00460 107 13 H 1S -0.00272 -0.00722 0.00176 0.00038 -0.00048 108 2S -0.00184 -0.00739 0.00397 -0.00086 -0.00053 109 14 H 1S 0.00758 -0.00019 -0.00624 -0.00009 -0.00041 110 2S 0.00983 -0.00001 -0.00348 -0.00059 0.00886 111 15 H 1S -0.00617 0.01191 0.00495 0.00711 0.00149 112 2S -0.00590 0.01043 0.00345 0.00601 0.00042 113 16 H 1S 0.01758 0.00023 0.00069 -0.00144 0.00267 114 2S 0.01733 0.00042 0.00089 -0.00300 0.02175 96 97 98 99 100 96 2S 0.16320 97 8 H 1S -0.04373 0.21280 98 2S -0.04510 0.15914 0.13460 99 9 H 1S -0.01452 -0.01374 -0.01447 0.21464 100 2S -0.00812 -0.01379 -0.01526 0.17461 0.16370 101 10 H 1S 0.04947 -0.01412 -0.01245 -0.02350 -0.04851 102 2S 0.07476 -0.01454 -0.01371 -0.04518 -0.04899 103 11 H 1S 0.01592 0.00299 0.00550 -0.01434 -0.01504 104 2S 0.03669 -0.00358 -0.00269 -0.01540 -0.01517 105 12 H 1S -0.00580 -0.01001 -0.02095 -0.01420 -0.01335 106 2S -0.00588 -0.01974 -0.02963 -0.01392 -0.01315 107 13 H 1S -0.00106 0.00548 0.01044 -0.00899 -0.01862 108 2S 0.00292 0.00933 0.01619 -0.01862 -0.02444 109 14 H 1S 0.00567 -0.00153 -0.00440 0.00242 0.00368 110 2S 0.02347 -0.00151 -0.00464 -0.00357 -0.00259 111 15 H 1S -0.00309 -0.01170 -0.02146 0.00548 0.00933 112 2S -0.00657 -0.02146 -0.02862 0.01044 0.01619 113 16 H 1S 0.02175 0.00149 0.00042 -0.00048 -0.00053 114 2S 0.04894 -0.00309 -0.00657 -0.00106 0.00292 101 102 103 104 105 101 10 H 1S 0.21357 102 2S 0.16683 0.15242 103 11 H 1S 0.02801 0.05169 0.21448 104 2S 0.05289 0.07603 0.17674 0.16901 105 12 H 1S -0.01422 -0.01690 -0.02307 -0.04905 0.21524 106 2S -0.01370 -0.01632 -0.04541 -0.05212 0.17248 107 13 H 1S 0.00242 -0.00357 -0.01434 -0.01540 -0.01420 108 2S 0.00368 -0.00259 -0.01504 -0.01517 -0.01335 109 14 H 1S -0.00081 0.01508 0.02801 0.05289 -0.01422 110 2S 0.01508 0.03351 0.05169 0.07603 -0.01690 111 15 H 1S -0.00153 -0.00151 0.00299 -0.00358 -0.01001 112 2S -0.00440 -0.00464 0.00550 -0.00269 -0.02095 113 16 H 1S -0.00041 0.00886 -0.00131 0.01659 0.00259 114 2S 0.00567 0.02347 0.01592 0.03669 -0.00580 106 107 108 109 110 106 2S 0.15436 107 13 H 1S -0.01392 0.21464 108 2S -0.01315 0.17461 0.16370 109 14 H 1S -0.01370 -0.02350 -0.04851 0.21357 110 2S -0.01632 -0.04518 -0.04899 0.16683 0.15242 111 15 H 1S -0.01974 -0.01374 -0.01379 -0.01412 -0.01454 112 2S -0.02963 -0.01447 -0.01526 -0.01245 -0.01371 113 16 H 1S 0.00460 -0.01288 -0.01006 0.02753 0.05175 114 2S -0.00588 -0.01452 -0.00812 0.04947 0.07476 111 112 113 114 111 15 H 1S 0.21280 112 2S 0.15914 0.13460 113 16 H 1S -0.02295 -0.04168 0.21311 114 2S -0.04373 -0.04510 0.16856 0.16320 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15354 2 2S -0.15759 2.35386 3 2PX 0.00000 0.00000 2.07292 4 2PY 0.00000 0.00000 0.00000 2.04477 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.09853 6 3S 0.00027 -0.12408 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.06858 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04494 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09025 10 4S 0.00226 -0.07067 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00934 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00446 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01509 14 5XX 0.00006 -0.00472 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00562 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00418 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00001 -0.00007 -0.00010 -0.00002 22 2PX 0.00000 -0.00011 -0.00016 -0.00036 -0.00005 23 2PY 0.00000 -0.00028 -0.00038 -0.00049 -0.00009 24 2PZ 0.00000 -0.00003 -0.00005 -0.00009 0.00000 25 3S -0.00002 0.00091 -0.00088 -0.00120 -0.00019 26 3PX 0.00000 -0.00005 -0.00009 -0.00108 -0.00026 27 3PY 0.00000 -0.00005 -0.00127 -0.00097 -0.00043 28 3PZ 0.00001 -0.00015 -0.00020 -0.00031 -0.00013 29 4XX 0.00000 -0.00001 0.00001 -0.00001 0.00000 30 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 31 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 33 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 34 4YZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 35 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00000 0.00008 0.00002 0.00000 41 3PX 0.00000 0.00007 0.00021 0.00007 0.00000 42 3PY 0.00000 0.00003 -0.00005 0.00001 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00001 0.00002 0.00000 0.00000 56 3PX 0.00000 0.00002 0.00004 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00008 0.00002 0.00000 71 3PX 0.00000 0.00007 0.00021 0.00007 0.00000 72 3PY 0.00000 0.00003 -0.00005 0.00001 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00001 -0.00007 -0.00010 -0.00002 82 2PX 0.00000 -0.00011 -0.00016 -0.00036 -0.00005 83 2PY 0.00000 -0.00028 -0.00038 -0.00049 -0.00009 84 2PZ 0.00000 -0.00003 -0.00005 -0.00009 0.00000 85 3S -0.00002 0.00091 -0.00088 -0.00120 -0.00019 86 3PX 0.00000 -0.00005 -0.00009 -0.00108 -0.00026 87 3PY 0.00000 -0.00005 -0.00127 -0.00097 -0.00043 88 3PZ 0.00001 -0.00015 -0.00020 -0.00031 -0.00013 89 4XX 0.00000 -0.00001 0.00001 -0.00001 0.00000 90 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 93 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 94 4YZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 95 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00005 0.00002 0.00008 0.00033 97 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00036 0.00000 0.00027 -0.00001 99 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00001 0.00000 -0.00001 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00001 0.00000 -0.00001 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00001 0.00036 0.00000 0.00027 -0.00001 113 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00005 0.00002 0.00008 0.00033 6 7 8 9 10 6 3S 1.14362 7 3PX 0.00000 0.73138 8 3PY 0.00000 0.00000 0.53169 9 3PZ 0.00000 0.00000 0.00000 0.91456 10 4S 0.41847 0.00000 0.00000 0.00000 0.33048 11 4PX 0.00000 0.19442 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.07660 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.33303 0.00000 14 5XX -0.01010 0.00000 0.00000 0.00000 -0.00617 15 5YY -0.00004 0.00000 0.00000 0.00000 -0.00699 16 5ZZ -0.01597 0.00000 0.00000 0.00000 0.00093 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00002 -0.00043 -0.00061 -0.00009 0.00118 21 2S -0.00132 0.00715 0.01088 0.00177 -0.01197 22 2PX 0.00313 0.00606 0.01988 0.00273 -0.00556 23 2PY 0.00810 0.02184 0.02297 0.00496 -0.00234 24 2PZ 0.00101 0.00285 0.00485 -0.00124 -0.00166 25 3S -0.01472 0.02432 0.02790 0.00526 -0.04484 26 3PX 0.00178 -0.00011 0.02447 0.00591 -0.01063 27 3PY 0.00182 0.02667 0.01483 0.00938 -0.01484 28 3PZ 0.00114 0.00442 0.00612 0.00357 -0.00239 29 4XX 0.00044 -0.00065 0.00078 0.00048 0.00076 30 4YY 0.00023 0.00166 0.00006 0.00043 -0.00112 31 4ZZ -0.00019 -0.00006 -0.00036 -0.00012 0.00052 32 4XY 0.00104 0.00025 0.00140 0.00046 0.00017 33 4XZ 0.00015 0.00014 0.00035 0.00022 0.00002 34 4YZ 0.00023 0.00047 0.00027 0.00035 0.00006 35 3 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 36 2S -0.00003 -0.00032 -0.00008 -0.00001 0.00055 37 2PX -0.00014 -0.00099 -0.00030 -0.00001 0.00050 38 2PY -0.00005 -0.00010 -0.00007 0.00000 -0.00029 39 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 40 3S 0.00049 -0.00520 -0.00065 -0.00013 0.00319 41 3PX -0.00057 -0.00882 -0.00212 -0.00016 0.00292 42 3PY -0.00033 0.00240 -0.00020 0.00013 -0.00059 43 3PZ 0.00006 -0.00009 0.00002 -0.00084 0.00009 44 4XX 0.00000 0.00005 0.00003 0.00000 -0.00013 45 4YY 0.00000 0.00001 0.00000 0.00000 -0.00003 46 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00007 47 4XY 0.00001 0.00009 0.00003 0.00000 -0.00002 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00002 0.00000 0.00000 -0.00014 52 2PX -0.00001 -0.00007 0.00000 0.00000 -0.00026 53 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 55 3S -0.00030 -0.00199 0.00000 0.00028 -0.00151 56 3PX -0.00052 -0.00212 0.00000 0.00017 -0.00094 57 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 58 3PZ 0.00003 -0.00029 0.00000 0.00004 0.00021 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 66 2S -0.00003 -0.00032 -0.00008 -0.00001 0.00055 67 2PX -0.00014 -0.00099 -0.00030 -0.00001 0.00050 68 2PY -0.00005 -0.00010 -0.00007 0.00000 -0.00029 69 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 70 3S 0.00049 -0.00520 -0.00065 -0.00013 0.00319 71 3PX -0.00057 -0.00882 -0.00212 -0.00016 0.00292 72 3PY -0.00033 0.00240 -0.00020 0.00013 -0.00059 73 3PZ 0.00006 -0.00009 0.00002 -0.00084 0.00009 74 4XX 0.00000 0.00005 0.00003 0.00000 -0.00013 75 4YY 0.00000 0.00001 0.00000 0.00000 -0.00003 76 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00007 77 4XY 0.00001 0.00009 0.00003 0.00000 -0.00002 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 C 1S 0.00002 -0.00043 -0.00061 -0.00009 0.00118 81 2S -0.00132 0.00715 0.01088 0.00177 -0.01197 82 2PX 0.00313 0.00606 0.01988 0.00273 -0.00556 83 2PY 0.00810 0.02184 0.02297 0.00496 -0.00234 84 2PZ 0.00101 0.00285 0.00485 -0.00124 -0.00166 85 3S -0.01472 0.02432 0.02790 0.00526 -0.04484 86 3PX 0.00178 -0.00011 0.02447 0.00591 -0.01063 87 3PY 0.00182 0.02667 0.01483 0.00938 -0.01484 88 3PZ 0.00114 0.00442 0.00612 0.00356 -0.00239 89 4XX 0.00044 -0.00065 0.00078 0.00048 0.00076 90 4YY 0.00023 0.00166 0.00006 0.00043 -0.00112 91 4ZZ -0.00019 -0.00006 -0.00036 -0.00012 0.00052 92 4XY 0.00104 0.00025 0.00140 0.00046 0.00017 93 4XZ 0.00015 0.00014 0.00035 0.00022 0.00002 94 4YZ 0.00023 0.00047 0.00027 0.00035 0.00006 95 7 H 1S -0.00018 -0.00009 -0.00035 -0.00087 0.00089 96 2S -0.00058 -0.00059 -0.00328 -0.01433 0.01000 97 8 H 1S -0.00039 -0.00004 -0.00092 0.00001 -0.00331 98 2S -0.00466 -0.00023 -0.01046 0.00021 -0.01010 99 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00006 0.00057 0.00027 -0.00002 -0.00046 101 10 H 1S -0.00001 -0.00003 -0.00001 -0.00001 0.00022 102 2S -0.00009 -0.00059 -0.00031 0.00071 0.00225 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 104 2S 0.00001 0.00000 0.00000 -0.00009 0.00030 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 106 2S 0.00000 -0.00001 0.00000 0.00000 0.00012 107 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00006 0.00057 0.00027 -0.00002 -0.00046 109 14 H 1S -0.00001 -0.00003 -0.00001 -0.00001 0.00022 110 2S -0.00009 -0.00059 -0.00031 0.00071 0.00225 111 15 H 1S -0.00039 -0.00004 -0.00092 0.00001 -0.00331 112 2S -0.00466 -0.00023 -0.01046 0.00021 -0.01010 113 16 H 1S -0.00018 -0.00009 -0.00035 -0.00087 0.00089 114 2S -0.00058 -0.00059 -0.00328 -0.01433 0.01000 11 12 13 14 15 11 4PX 0.14556 12 4PY 0.00000 0.03163 13 4PZ 0.00000 0.00000 0.31386 14 5XX 0.00000 0.00000 0.00000 0.00341 15 5YY 0.00000 0.00000 0.00000 0.00001 0.00441 16 5ZZ 0.00000 0.00000 0.00000 -0.00004 -0.00029 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S -0.00015 0.00005 -0.00004 -0.00001 -0.00002 21 2S 0.00225 0.00037 0.00091 0.00027 0.00076 22 2PX -0.00130 0.00629 0.00055 -0.00033 0.00218 23 2PY 0.00865 0.00227 0.00207 0.00131 -0.00051 24 2PZ 0.00034 0.00161 -0.00460 0.00021 0.00055 25 3S 0.01317 0.00561 0.00339 0.00139 0.00240 26 3PX -0.00258 0.00813 0.00330 -0.00085 0.00300 27 3PY 0.01102 -0.00060 0.00526 0.00222 -0.00025 28 3PZ 0.00188 0.00210 0.00281 0.00034 0.00068 29 4XX -0.00100 0.00053 0.00079 0.00000 -0.00002 30 4YY 0.00097 0.00013 0.00032 0.00000 0.00010 31 4ZZ 0.00046 -0.00040 -0.00070 -0.00001 -0.00004 32 4XY -0.00001 0.00007 0.00011 0.00002 -0.00003 33 4XZ -0.00001 0.00005 0.00029 -0.00001 0.00004 34 4YZ 0.00013 0.00001 0.00043 0.00003 -0.00002 35 3 C 1S 0.00018 0.00003 0.00000 0.00000 0.00000 36 2S -0.00268 -0.00037 -0.00008 0.00001 0.00000 37 2PX -0.00502 -0.00154 -0.00011 0.00004 -0.00002 38 2PY -0.00077 -0.00008 0.00001 0.00000 0.00000 39 2PZ -0.00003 0.00001 -0.00006 0.00000 0.00000 40 3S -0.01247 -0.00098 -0.00045 -0.00001 -0.00007 41 3PX -0.01209 -0.00248 -0.00039 0.00030 -0.00031 42 3PY 0.00355 0.00027 0.00023 0.00010 0.00000 43 3PZ -0.00010 0.00002 -0.00180 0.00000 0.00000 44 4XX 0.00009 0.00004 0.00000 0.00000 0.00000 45 4YY 0.00013 0.00005 0.00000 0.00000 0.00000 46 4ZZ -0.00008 -0.00006 0.00000 0.00000 0.00000 47 4XY 0.00018 0.00001 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 50 4 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 51 2S -0.00059 0.00000 -0.00003 0.00000 0.00000 52 2PX -0.00076 0.00000 -0.00006 0.00000 0.00000 53 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 54 2PZ -0.00003 0.00000 0.00005 0.00000 0.00000 55 3S -0.00867 0.00000 0.00128 -0.00008 0.00002 56 3PX -0.00398 0.00000 0.00036 -0.00015 0.00002 57 3PY 0.00000 -0.00026 0.00000 0.00000 0.00000 58 3PZ -0.00049 0.00000 0.00005 -0.00001 0.00000 59 4XX -0.00011 0.00000 0.00002 0.00000 0.00000 60 4YY 0.00007 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S 0.00018 0.00003 0.00000 0.00000 0.00000 66 2S -0.00268 -0.00037 -0.00008 0.00001 0.00000 67 2PX -0.00502 -0.00154 -0.00011 0.00004 -0.00002 68 2PY -0.00077 -0.00008 0.00001 0.00000 0.00000 69 2PZ -0.00003 0.00001 -0.00006 0.00000 0.00000 70 3S -0.01247 -0.00098 -0.00045 -0.00001 -0.00007 71 3PX -0.01209 -0.00248 -0.00039 0.00030 -0.00031 72 3PY 0.00355 0.00027 0.00023 0.00010 0.00000 73 3PZ -0.00010 0.00002 -0.00180 0.00000 0.00000 74 4XX 0.00009 0.00004 0.00000 0.00000 0.00000 75 4YY 0.00013 0.00005 0.00000 0.00000 0.00000 76 4ZZ -0.00008 -0.00006 0.00000 0.00000 0.00000 77 4XY 0.00018 0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 80 6 C 1S -0.00015 0.00005 -0.00004 -0.00001 -0.00002 81 2S 0.00225 0.00037 0.00091 0.00027 0.00076 82 2PX -0.00130 0.00629 0.00055 -0.00033 0.00218 83 2PY 0.00865 0.00227 0.00207 0.00131 -0.00051 84 2PZ 0.00034 0.00161 -0.00460 0.00021 0.00055 85 3S 0.01317 0.00561 0.00339 0.00139 0.00240 86 3PX -0.00258 0.00813 0.00330 -0.00085 0.00300 87 3PY 0.01102 -0.00060 0.00526 0.00222 -0.00025 88 3PZ 0.00188 0.00210 0.00281 0.00034 0.00068 89 4XX -0.00100 0.00053 0.00079 0.00000 -0.00002 90 4YY 0.00097 0.00013 0.00032 0.00000 0.00010 91 4ZZ 0.00046 -0.00040 -0.00070 -0.00001 -0.00004 92 4XY -0.00001 0.00007 0.00011 0.00002 -0.00003 93 4XZ -0.00001 0.00005 0.00029 -0.00001 0.00004 94 4YZ 0.00013 0.00001 0.00043 0.00003 -0.00002 95 7 H 1S 0.00062 -0.00181 -0.00659 0.00000 -0.00002 96 2S 0.00421 -0.00369 -0.03046 -0.00015 -0.00050 97 8 H 1S -0.00040 -0.00232 0.00004 -0.00001 0.00014 98 2S -0.00062 -0.00734 0.00042 -0.00031 0.00121 99 9 H 1S 0.00031 0.00019 -0.00001 0.00000 0.00000 100 2S 0.00357 0.00134 -0.00020 0.00000 0.00001 101 10 H 1S -0.00014 -0.00023 -0.00013 0.00000 0.00000 102 2S 0.00083 -0.00072 0.00247 -0.00007 -0.00004 103 11 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 104 2S 0.00057 0.00000 -0.00070 -0.00001 0.00000 105 12 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 106 2S -0.00028 0.00000 -0.00001 0.00000 0.00000 107 13 H 1S 0.00031 0.00019 -0.00001 0.00000 0.00000 108 2S 0.00357 0.00134 -0.00020 0.00000 0.00001 109 14 H 1S -0.00014 -0.00023 -0.00013 0.00000 0.00000 110 2S 0.00083 -0.00072 0.00247 -0.00007 -0.00004 111 15 H 1S -0.00040 -0.00232 0.00004 -0.00001 0.00014 112 2S -0.00062 -0.00734 0.00042 -0.00031 0.00121 113 16 H 1S 0.00062 -0.00181 -0.00659 0.00000 -0.00002 114 2S 0.00421 -0.00369 -0.03046 -0.00015 -0.00050 16 17 18 19 20 16 5ZZ 0.00265 17 5XY 0.00000 0.00878 18 5XZ 0.00000 0.00000 0.00224 19 5YZ 0.00000 0.00000 0.00000 0.00303 20 2 C 1S 0.00000 -0.00005 -0.00001 -0.00001 2.05172 21 2S -0.00015 0.00170 0.00021 0.00037 -0.01220 22 2PX -0.00017 0.00075 0.00016 0.00065 0.00000 23 2PY -0.00017 0.00328 0.00070 0.00079 0.00000 24 2PZ 0.00003 0.00065 0.00008 0.00018 0.00000 25 3S -0.00105 0.00220 0.00030 0.00050 -0.03587 26 3PX -0.00043 0.00012 0.00001 0.00041 0.00000 27 3PY -0.00055 0.00118 0.00045 0.00028 0.00000 28 3PZ -0.00032 0.00043 0.00020 0.00033 0.00000 29 4XX 0.00000 0.00005 -0.00001 -0.00001 -0.00126 30 4YY -0.00003 -0.00003 0.00003 -0.00002 -0.00139 31 4ZZ 0.00001 -0.00003 0.00000 0.00000 -0.00143 32 4XY 0.00000 0.00016 0.00004 0.00007 0.00000 33 4XZ 0.00000 0.00003 0.00000 -0.00001 0.00000 34 4YZ 0.00000 0.00006 0.00000 -0.00001 0.00000 35 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 37 2PX 0.00000 0.00003 0.00000 0.00000 -0.00110 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 40 3S 0.00002 0.00002 0.00000 0.00000 0.00029 41 3PX -0.00001 0.00007 0.00001 0.00001 -0.00135 42 3PY -0.00004 0.00000 0.00000 0.00000 0.00001 43 3PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00027 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00009 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 0.00002 56 3PX 0.00002 0.00000 0.00000 0.00000 0.00008 57 3PY 0.00000 -0.00003 0.00000 0.00000 0.00004 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 0.00002 0.00000 0.00000 0.00000 71 3PX -0.00001 0.00007 0.00001 0.00001 0.00000 72 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 -0.00003 -0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 C 1S 0.00000 -0.00005 -0.00001 -0.00001 0.00000 81 2S -0.00015 0.00170 0.00021 0.00037 0.00000 82 2PX -0.00017 0.00075 0.00016 0.00065 0.00000 83 2PY -0.00017 0.00328 0.00070 0.00079 0.00000 84 2PZ 0.00003 0.00065 0.00008 0.00018 0.00000 85 3S -0.00105 0.00220 0.00030 0.00050 0.00000 86 3PX -0.00043 0.00012 0.00001 0.00041 0.00000 87 3PY -0.00055 0.00118 0.00045 0.00028 0.00004 88 3PZ -0.00032 0.00043 0.00020 0.00033 0.00000 89 4XX 0.00000 0.00005 -0.00001 -0.00001 0.00000 90 4YY -0.00003 -0.00003 0.00003 -0.00002 0.00000 91 4ZZ 0.00001 -0.00003 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00016 0.00004 0.00007 0.00000 93 4XZ 0.00000 0.00003 0.00000 -0.00001 0.00000 94 4YZ 0.00000 0.00006 0.00000 -0.00001 0.00000 95 7 H 1S 0.00003 -0.00001 0.00002 0.00004 -0.00172 96 2S 0.00051 -0.00014 0.00000 0.00022 -0.00059 97 8 H 1S 0.00000 -0.00002 0.00000 -0.00001 -0.00176 98 2S -0.00014 -0.00031 -0.00001 -0.00006 -0.00087 99 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 0.00000 0.00000 0.00016 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00005 -0.00003 0.00002 -0.00001 0.00014 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00001 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00005 -0.00003 0.00002 -0.00001 0.00000 111 15 H 1S 0.00000 -0.00002 0.00000 -0.00001 0.00000 112 2S -0.00014 -0.00031 -0.00001 -0.00006 0.00000 113 16 H 1S 0.00003 -0.00001 0.00002 0.00004 0.00000 114 2S 0.00051 -0.00014 0.00000 0.00022 0.00000 21 22 23 24 25 21 2S 0.30690 22 2PX 0.00000 0.38404 23 2PY 0.00000 0.00000 0.37657 24 2PZ 0.00000 0.00000 0.00000 0.40834 25 3S 0.25129 0.00000 0.00000 0.00000 0.35000 26 3PX 0.00000 0.10551 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.11105 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.10859 0.00000 29 4XX -0.00336 0.00000 0.00000 0.00000 -0.00251 30 4YY -0.00113 0.00000 0.00000 0.00000 0.00070 31 4ZZ -0.00008 0.00000 0.00000 0.00000 -0.00035 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 C 1S -0.00016 -0.00102 -0.00001 -0.00019 0.00033 36 2S 0.00414 0.02076 0.00017 0.00384 0.00060 37 2PX 0.02273 0.05484 0.00061 0.01381 0.02657 38 2PY 0.00000 0.00039 0.00084 0.00005 -0.00009 39 2PZ 0.00379 0.01318 0.00008 -0.00079 0.00579 40 3S 0.00035 0.02313 0.00031 0.00502 -0.01439 41 3PX 0.01798 0.01945 0.00006 0.00852 0.01808 42 3PY -0.00005 0.00018 0.00115 0.00004 -0.00024 43 3PZ 0.00312 0.00741 0.00000 -0.00275 0.00448 44 4XX 0.00197 0.00094 0.00001 0.00119 0.00343 45 4YY -0.00026 -0.00068 0.00001 -0.00005 -0.00094 46 4ZZ -0.00020 -0.00033 0.00000 -0.00005 -0.00111 47 4XY 0.00004 0.00004 0.00097 0.00002 0.00001 48 4XZ 0.00076 0.00141 0.00001 0.00007 0.00043 49 4YZ 0.00001 0.00002 0.00008 0.00000 0.00000 50 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00003 51 2S -0.00003 -0.00011 -0.00004 0.00000 -0.00043 52 2PX -0.00010 -0.00031 -0.00007 -0.00001 -0.00241 53 2PY -0.00004 -0.00016 -0.00005 0.00000 -0.00062 54 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00011 55 3S -0.00025 -0.00151 -0.00101 0.00007 -0.00041 56 3PX -0.00107 -0.00193 -0.00079 -0.00010 -0.00578 57 3PY -0.00072 -0.00186 -0.00059 0.00002 -0.00232 58 3PZ -0.00003 -0.00001 0.00006 -0.00041 -0.00022 59 4XX 0.00001 0.00005 0.00001 0.00000 0.00028 60 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00007 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00008 62 4XY 0.00001 0.00003 0.00001 0.00000 0.00004 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 67 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00008 68 2PY 0.00000 -0.00001 -0.00001 0.00000 -0.00021 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 70 3S -0.00016 -0.00006 -0.00036 0.00003 -0.00159 71 3PX -0.00004 0.00005 -0.00019 0.00004 -0.00046 72 3PY -0.00023 -0.00023 0.00001 -0.00001 -0.00077 73 3PZ -0.00007 -0.00003 -0.00021 0.00006 -0.00023 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 -0.00004 0.00000 0.00005 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY -0.00004 0.00000 -0.00024 0.00000 -0.00124 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00005 0.00000 -0.00124 0.00000 0.00206 86 3PX 0.00000 0.00022 0.00000 0.00000 0.00000 87 3PY -0.00057 0.00000 -0.00297 0.00000 -0.00263 88 3PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YY 0.00000 0.00000 0.00003 0.00000 0.00016 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 H 1S 0.02833 0.00010 -0.00001 0.09699 0.03465 96 2S 0.01043 0.00007 0.00003 0.06106 0.00134 97 8 H 1S 0.02890 0.02051 0.06735 0.01026 0.03382 98 2S 0.01306 0.01221 0.04076 0.00617 0.00764 99 9 H 1S -0.00017 -0.00038 -0.00005 -0.00001 -0.00214 100 2S -0.00270 -0.00609 -0.00102 -0.00010 -0.00446 101 10 H 1S -0.00013 -0.00020 0.00000 -0.00033 -0.00312 102 2S -0.00225 -0.00246 -0.00002 -0.00561 -0.01118 103 11 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00040 104 2S -0.00020 -0.00043 -0.00005 0.00019 -0.00311 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 106 2S 0.00009 0.00031 0.00003 0.00001 0.00134 107 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00007 109 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 110 2S -0.00001 0.00000 -0.00003 -0.00002 -0.00066 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 112 2S 0.00002 0.00001 0.00016 0.00000 0.00058 113 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 114 2S -0.00008 0.00000 -0.00028 0.00014 -0.00167 26 27 28 29 30 26 3PX 0.09585 27 3PY 0.00000 0.10513 28 3PZ 0.00000 0.00000 0.09285 29 4XX 0.00000 0.00000 0.00000 0.00125 30 4YY 0.00000 0.00000 0.00000 0.00003 0.00120 31 4ZZ 0.00000 0.00000 0.00000 -0.00028 -0.00022 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 C 1S -0.00120 -0.00002 -0.00021 -0.00009 0.00000 36 2S 0.01692 0.00014 0.00273 0.00191 -0.00023 37 2PX 0.02053 0.00035 0.00817 0.00039 -0.00059 38 2PY 0.00028 0.00069 0.00001 0.00007 0.00000 39 2PZ 0.00812 0.00003 -0.00305 0.00117 -0.00003 40 3S 0.01560 0.00035 0.00285 0.00302 -0.00085 41 3PX 0.00538 0.00001 0.00595 0.00060 -0.00115 42 3PY 0.00001 -0.00013 -0.00005 0.00008 -0.00001 43 3PZ 0.00579 -0.00005 -0.00527 0.00081 -0.00010 44 4XX 0.00084 0.00002 0.00089 0.00002 0.00001 45 4YY -0.00146 -0.00002 -0.00011 0.00001 0.00001 46 4ZZ -0.00049 -0.00001 -0.00046 -0.00009 -0.00001 47 4XY 0.00001 0.00069 0.00000 -0.00001 0.00000 48 4XZ 0.00023 0.00000 0.00017 -0.00004 -0.00002 49 4YZ 0.00001 0.00006 0.00000 0.00000 0.00000 50 4 C 1S 0.00010 0.00004 0.00000 0.00000 0.00000 51 2S -0.00156 -0.00046 0.00003 0.00000 0.00000 52 2PX -0.00345 -0.00020 -0.00011 0.00002 0.00001 53 2PY -0.00109 -0.00027 0.00001 0.00001 0.00000 54 2PZ -0.00007 0.00006 -0.00030 0.00000 0.00000 55 3S -0.00605 -0.00194 0.00012 0.00012 0.00007 56 3PX -0.00514 -0.00078 -0.00028 0.00012 0.00006 57 3PY -0.00253 -0.00035 0.00004 0.00008 0.00008 58 3PZ -0.00008 0.00019 -0.00141 0.00000 0.00000 59 4XX 0.00052 0.00006 0.00001 0.00000 0.00000 60 4YY -0.00017 -0.00001 -0.00001 0.00000 0.00000 61 4ZZ -0.00011 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00011 0.00001 0.00001 0.00000 0.00000 63 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00001 0.00000 -0.00001 0.00000 0.00000 65 5 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00008 -0.00027 -0.00006 0.00000 0.00000 67 2PX 0.00006 -0.00021 -0.00004 0.00000 0.00000 68 2PY -0.00023 -0.00010 -0.00010 0.00000 0.00000 69 2PZ 0.00001 0.00000 0.00004 0.00000 0.00000 70 3S -0.00073 -0.00170 -0.00014 0.00003 0.00001 71 3PX 0.00003 -0.00051 -0.00005 0.00002 -0.00002 72 3PY -0.00038 -0.00018 -0.00001 -0.00003 0.00001 73 3PZ -0.00004 -0.00060 0.00038 0.00000 0.00000 74 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00003 0.00002 0.00000 0.00000 0.00000 76 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 C 1S 0.00000 0.00004 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00057 0.00000 0.00000 0.00000 82 2PX 0.00022 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 -0.00297 0.00000 0.00000 0.00003 84 2PZ 0.00000 0.00000 -0.00022 0.00000 0.00000 85 3S 0.00000 -0.00263 0.00000 -0.00004 0.00016 86 3PX 0.00125 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 -0.00512 0.00000 -0.00013 0.00046 88 3PZ 0.00000 0.00000 -0.00093 0.00000 0.00000 89 4XX 0.00000 -0.00013 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00046 0.00000 0.00000 0.00000 91 4ZZ 0.00000 -0.00009 0.00000 0.00000 0.00000 92 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 95 7 H 1S 0.00018 0.00004 0.06229 -0.00113 -0.00089 96 2S 0.00028 0.00020 0.05815 -0.00318 -0.00256 97 8 H 1S 0.01357 0.04401 0.00632 -0.00047 0.00308 98 2S 0.01233 0.04236 0.00558 -0.00056 0.00325 99 9 H 1S -0.00335 -0.00039 -0.00012 0.00008 0.00000 100 2S -0.01123 -0.00231 -0.00007 0.00030 0.00016 101 10 H 1S -0.00195 0.00000 -0.00276 -0.00002 0.00000 102 2S -0.00453 -0.00005 -0.00994 -0.00047 -0.00015 103 11 H 1S -0.00049 0.00009 -0.00012 0.00000 0.00000 104 2S -0.00165 0.00015 0.00017 -0.00006 -0.00001 105 12 H 1S 0.00022 0.00000 0.00001 0.00000 0.00000 106 2S 0.00270 0.00009 0.00007 0.00000 -0.00001 107 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00002 0.00001 0.00000 0.00000 109 14 H 1S 0.00000 -0.00002 0.00001 0.00000 0.00000 110 2S 0.00002 -0.00043 0.00009 0.00000 0.00000 111 15 H 1S 0.00001 0.00009 0.00000 0.00000 0.00000 112 2S 0.00019 0.00163 0.00002 0.00000 0.00000 113 16 H 1S 0.00000 -0.00022 -0.00012 0.00000 0.00000 114 2S 0.00003 -0.00211 -0.00027 -0.00001 -0.00004 31 32 33 34 35 31 4ZZ 0.00208 32 4XY 0.00000 0.00145 33 4XZ 0.00000 0.00000 0.00072 34 4YZ 0.00000 0.00000 0.00000 0.00059 35 3 C 1S 0.00000 0.00000 -0.00004 0.00000 2.05106 36 2S -0.00026 0.00002 0.00075 0.00000 -0.01184 37 2PX -0.00038 0.00005 0.00142 0.00000 0.00000 38 2PY 0.00000 0.00113 0.00001 0.00009 0.00000 39 2PZ -0.00006 0.00001 0.00009 0.00000 0.00000 40 3S -0.00101 0.00000 0.00047 0.00000 -0.03401 41 3PX -0.00084 0.00001 0.00024 -0.00001 0.00000 42 3PY -0.00003 0.00073 0.00001 0.00012 0.00000 43 3PZ -0.00046 0.00000 0.00024 0.00000 0.00000 44 4XX -0.00009 0.00000 -0.00004 0.00000 -0.00121 45 4YY -0.00001 0.00000 -0.00003 0.00000 -0.00132 46 4ZZ 0.00003 0.00000 0.00000 0.00000 -0.00140 47 4XY 0.00000 -0.00016 0.00000 0.00002 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 50 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00001 0.00000 0.00000 -0.00015 52 2PX 0.00000 0.00004 0.00000 0.00000 -0.00030 53 2PY 0.00000 0.00003 0.00000 0.00000 -0.00081 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 55 3S -0.00011 0.00011 0.00000 -0.00001 0.00004 56 3PX -0.00007 0.00015 0.00000 0.00000 -0.00047 57 3PY -0.00008 0.00009 -0.00001 0.00000 -0.00099 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00006 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 -0.00005 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00002 -0.00001 0.00000 -0.00001 0.00002 71 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 72 3PY 0.00001 -0.00002 -0.00001 0.00001 0.00014 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00004 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 87 3PY -0.00009 0.00000 0.00000 0.00000 0.00001 88 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 H 1S 0.00790 0.00000 0.00001 0.00003 0.00000 96 2S 0.00744 0.00000 0.00000 0.00001 0.00016 97 8 H 1S -0.00092 0.00265 0.00041 0.00107 0.00000 98 2S -0.00211 0.00056 0.00007 0.00022 0.00010 99 9 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00165 100 2S -0.00013 0.00026 -0.00005 0.00000 -0.00056 101 10 H 1S 0.00007 0.00000 0.00007 0.00000 -0.00168 102 2S 0.00102 0.00000 0.00018 0.00000 -0.00052 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00006 -0.00001 0.00000 0.00000 0.00015 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00000 0.00014 107 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00001 0.00000 0.00000 0.00000 0.00001 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00004 0.00000 0.00000 -0.00002 0.00000 36 37 38 39 40 36 2S 0.30659 37 2PX 0.00000 0.38164 38 2PY 0.00000 0.00000 0.39374 39 2PZ 0.00000 0.00000 0.00000 0.40280 40 3S 0.22904 0.00000 0.00000 0.00000 0.28824 41 3PX 0.00000 0.09503 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.10094 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.10403 0.00000 44 4XX -0.00402 0.00000 0.00000 0.00000 -0.00343 45 4YY -0.00214 0.00000 0.00000 0.00000 -0.00123 46 4ZZ -0.00049 0.00000 0.00000 0.00000 0.00066 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 C 1S -0.00015 -0.00024 -0.00086 -0.00010 0.00013 51 2S 0.00384 0.00515 0.01742 0.00205 0.00212 52 2PX 0.00596 0.00048 0.01698 0.00192 0.00919 53 2PY 0.01682 0.01573 0.03440 0.00571 0.01900 54 2PZ 0.00201 0.00185 0.00579 -0.00074 0.00270 55 3S 0.00324 0.00371 0.02246 0.00262 0.00054 56 3PX 0.00553 -0.00277 0.01012 0.00104 0.00949 57 3PY 0.01380 0.01076 0.00982 0.00405 0.01432 58 3PZ 0.00189 0.00109 0.00351 -0.00106 0.00277 59 4XX -0.00011 -0.00018 -0.00010 0.00005 -0.00047 60 4YY 0.00124 0.00139 -0.00044 0.00047 0.00229 61 4ZZ -0.00025 -0.00013 -0.00039 0.00002 -0.00101 62 4XY 0.00092 -0.00003 0.00139 0.00022 0.00050 63 4XZ 0.00009 0.00000 0.00019 0.00011 0.00006 64 4YZ 0.00031 0.00022 0.00046 0.00032 0.00018 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 66 2S -0.00002 0.00000 -0.00014 0.00000 -0.00006 67 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 68 2PY -0.00014 0.00000 -0.00058 0.00000 -0.00251 69 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 3S -0.00006 0.00000 -0.00251 0.00000 0.00225 71 3PX 0.00000 0.00043 0.00000 0.00000 0.00000 72 3PY -0.00208 0.00000 -0.00511 0.00000 -0.00846 73 3PZ 0.00000 0.00000 0.00000 -0.00043 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 75 4YY 0.00001 0.00000 0.00010 0.00000 0.00025 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00007 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 -0.00016 82 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00006 83 2PY 0.00000 -0.00001 -0.00001 0.00000 -0.00036 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 85 3S -0.00015 -0.00008 -0.00021 0.00002 -0.00159 86 3PX -0.00008 0.00006 -0.00023 0.00001 -0.00073 87 3PY -0.00027 -0.00021 -0.00010 0.00000 -0.00170 88 3PZ -0.00006 -0.00004 -0.00010 0.00004 -0.00014 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 92 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 95 7 H 1S -0.00014 -0.00021 0.00000 -0.00034 -0.00278 96 2S -0.00273 -0.00271 -0.00002 -0.00556 -0.01103 97 8 H 1S -0.00011 -0.00034 -0.00013 0.00000 -0.00199 98 2S -0.00163 -0.00474 -0.00191 -0.00003 -0.00456 99 9 H 1S 0.02711 0.02692 0.06069 0.00932 0.03256 100 2S 0.00922 0.01814 0.03983 0.00635 0.00451 101 10 H 1S 0.02739 0.00035 0.00009 0.09685 0.03774 102 2S 0.00926 0.00020 0.00005 0.06132 0.01209 103 11 H 1S -0.00014 -0.00008 -0.00016 -0.00028 -0.00240 104 2S -0.00250 -0.00089 -0.00242 -0.00493 -0.00893 105 12 H 1S -0.00013 -0.00033 -0.00016 0.00000 -0.00264 106 2S -0.00213 -0.00485 -0.00233 0.00000 -0.00830 107 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 108 2S 0.00007 0.00002 0.00033 0.00000 0.00088 109 14 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00030 110 2S -0.00019 0.00000 -0.00041 0.00019 -0.00247 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00009 113 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 114 2S -0.00003 -0.00002 0.00000 -0.00002 -0.00093 41 42 43 44 45 41 3PX 0.07788 42 3PY 0.00000 0.08661 43 3PZ 0.00000 0.00000 0.08563 44 4XX 0.00000 0.00000 0.00000 0.00119 45 4YY 0.00000 0.00000 0.00000 -0.00001 0.00130 46 4ZZ 0.00000 0.00000 0.00000 -0.00020 -0.00024 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 C 1S -0.00023 -0.00111 -0.00017 0.00000 -0.00005 51 2S 0.00387 0.01478 0.00204 -0.00008 0.00118 52 2PX -0.00216 0.00924 0.00147 -0.00020 0.00121 53 2PY 0.00975 0.01072 0.00358 -0.00004 -0.00033 54 2PZ 0.00151 0.00420 -0.00096 0.00006 0.00044 55 3S -0.00019 0.01474 0.00248 -0.00005 0.00166 56 3PX -0.00319 0.00653 0.00106 -0.00059 0.00084 57 3PY 0.00823 -0.00014 0.00322 0.00005 -0.00003 58 3PZ 0.00107 0.00307 -0.00143 0.00004 0.00030 59 4XX -0.00044 -0.00007 -0.00002 0.00002 -0.00006 60 4YY 0.00111 -0.00012 0.00038 -0.00006 0.00010 61 4ZZ -0.00033 -0.00079 -0.00023 -0.00001 -0.00005 62 4XY 0.00001 0.00019 0.00006 0.00000 -0.00006 63 4XZ 0.00000 0.00003 0.00007 0.00000 0.00000 64 4YZ 0.00006 0.00006 0.00030 -0.00002 -0.00003 65 5 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00208 0.00000 0.00000 0.00001 67 2PX 0.00043 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00511 0.00000 0.00000 0.00010 69 2PZ 0.00000 0.00000 -0.00043 0.00000 0.00000 70 3S 0.00000 -0.00846 0.00000 -0.00004 0.00025 71 3PX 0.00205 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.00730 0.00000 -0.00012 0.00069 73 3PZ 0.00000 0.00000 -0.00153 0.00000 0.00000 74 4XX 0.00000 -0.00012 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00069 0.00000 0.00000 0.00000 76 4ZZ 0.00000 -0.00013 0.00000 0.00000 0.00000 77 4XY -0.00005 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00004 -0.00023 -0.00007 0.00000 0.00000 82 2PX 0.00005 -0.00023 -0.00003 0.00000 0.00000 83 2PY -0.00019 0.00001 -0.00021 0.00000 0.00000 84 2PZ 0.00004 -0.00001 0.00006 0.00000 0.00000 85 3S -0.00046 -0.00077 -0.00023 0.00002 0.00001 86 3PX 0.00003 -0.00038 -0.00004 0.00001 -0.00003 87 3PY -0.00051 -0.00018 -0.00060 0.00000 0.00002 88 3PZ -0.00005 -0.00001 0.00038 0.00000 0.00000 89 4XX 0.00002 -0.00003 0.00000 0.00000 0.00000 90 4YY -0.00002 0.00001 0.00000 0.00000 0.00000 91 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 92 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 93 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 94 4YZ -0.00001 0.00001 0.00000 0.00000 0.00000 95 7 H 1S -0.00246 -0.00007 -0.00243 -0.00001 0.00000 96 2S -0.00684 -0.00028 -0.00897 -0.00041 -0.00011 97 8 H 1S -0.00198 -0.00072 -0.00001 0.00004 0.00001 98 2S -0.00672 -0.00309 -0.00006 0.00009 0.00022 99 9 H 1S 0.01669 0.03815 0.00577 -0.00041 0.00271 100 2S 0.01815 0.03702 0.00618 -0.00023 0.00348 101 10 H 1S 0.00022 0.00014 0.06222 -0.00100 -0.00096 102 2S 0.00019 0.00007 0.05989 -0.00248 -0.00254 103 11 H 1S -0.00110 -0.00209 -0.00148 0.00000 -0.00001 104 2S -0.00242 -0.00546 -0.00750 -0.00017 -0.00036 105 12 H 1S -0.00160 -0.00103 0.00000 0.00007 -0.00001 106 2S -0.00703 -0.00361 0.00000 0.00073 -0.00029 107 13 H 1S 0.00003 0.00020 0.00000 0.00000 0.00000 108 2S 0.00031 0.00291 0.00001 0.00000 -0.00001 109 14 H 1S 0.00001 -0.00038 -0.00020 0.00000 0.00000 110 2S 0.00003 -0.00114 -0.00016 0.00000 -0.00006 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00002 -0.00012 0.00001 0.00000 0.00000 113 16 H 1S -0.00002 0.00001 0.00003 0.00000 0.00000 114 2S -0.00034 0.00046 0.00026 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00204 47 4XY 0.00000 0.00133 48 4XZ 0.00000 0.00000 0.00057 49 4YZ 0.00000 0.00000 0.00000 0.00047 50 4 C 1S 0.00000 -0.00005 -0.00001 -0.00002 2.05109 51 2S -0.00025 0.00094 0.00010 0.00030 -0.01176 52 2PX -0.00015 -0.00005 0.00001 0.00024 0.00000 53 2PY -0.00035 0.00130 0.00027 0.00042 0.00000 54 2PZ 0.00002 0.00024 0.00012 0.00030 0.00000 55 3S -0.00088 0.00063 0.00004 0.00019 -0.03398 56 3PX -0.00018 0.00003 -0.00001 0.00006 0.00000 57 3PY -0.00080 0.00018 0.00008 0.00005 0.00000 58 3PZ -0.00022 0.00007 0.00012 0.00026 0.00000 59 4XX -0.00001 0.00001 0.00000 -0.00002 -0.00138 60 4YY -0.00004 -0.00011 0.00001 -0.00004 -0.00115 61 4ZZ 0.00003 -0.00001 0.00000 -0.00001 -0.00140 62 4XY -0.00001 0.00002 0.00000 0.00002 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 64 4YZ -0.00001 0.00002 -0.00001 -0.00001 0.00000 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 67 2PX 0.00000 0.00000 0.00000 0.00000 -0.00024 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00086 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 70 3S -0.00007 0.00000 0.00000 0.00000 0.00013 71 3PX 0.00000 -0.00005 0.00000 0.00000 -0.00023 72 3PY -0.00013 0.00000 0.00000 0.00000 -0.00111 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00005 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00005 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 80 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00001 -0.00001 0.00000 0.00000 0.00003 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00010 87 3PY -0.00001 -0.00001 0.00000 0.00000 0.00004 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 96 2S 0.00090 0.00000 0.00013 0.00000 0.00001 97 8 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 98 2S -0.00015 0.00025 -0.00003 0.00000 0.00000 99 9 H 1S -0.00086 0.00314 0.00041 0.00097 0.00000 100 2S -0.00225 0.00071 0.00009 0.00021 0.00014 101 10 H 1S 0.00785 0.00000 0.00005 0.00004 0.00000 102 2S 0.00708 0.00000 0.00001 0.00001 0.00013 103 11 H 1S 0.00005 0.00000 0.00002 0.00005 -0.00163 104 2S 0.00085 -0.00002 0.00008 0.00018 -0.00046 105 12 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00168 106 2S -0.00012 0.00015 0.00000 0.00000 -0.00076 107 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00014 109 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00005 0.00000 0.00000 0.00000 0.00013 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00001 0.00000 0.00000 0.00000 0.00001 51 52 53 54 55 51 2S 0.30484 52 2PX 0.00000 0.39648 53 2PY 0.00000 0.00000 0.38161 54 2PZ 0.00000 0.00000 0.00000 0.39932 55 3S 0.22739 0.00000 0.00000 0.00000 0.29443 56 3PX 0.00000 0.10090 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.09766 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.09939 0.00000 59 4XX -0.00097 0.00000 0.00000 0.00000 -0.00019 60 4YY -0.00514 0.00000 0.00000 0.00000 -0.00452 61 4ZZ -0.00061 0.00000 0.00000 0.00000 0.00047 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S -0.00015 -0.00030 -0.00081 -0.00010 0.00004 66 2S 0.00384 0.00596 0.01682 0.00201 0.00324 67 2PX 0.00515 0.00048 0.01573 0.00185 0.00371 68 2PY 0.01742 0.01698 0.03440 0.00579 0.02246 69 2PZ 0.00205 0.00192 0.00571 -0.00074 0.00262 70 3S 0.00212 0.00919 0.01900 0.00270 0.00054 71 3PX 0.00387 -0.00216 0.00975 0.00151 -0.00019 72 3PY 0.01478 0.00924 0.01072 0.00420 0.01474 73 3PZ 0.00204 0.00147 0.00358 -0.00096 0.00248 74 4XX -0.00008 -0.00020 -0.00004 0.00006 -0.00005 75 4YY 0.00118 0.00121 -0.00033 0.00044 0.00166 76 4ZZ -0.00025 -0.00015 -0.00035 0.00002 -0.00088 77 4XY 0.00094 -0.00005 0.00130 0.00024 0.00063 78 4XZ 0.00010 0.00001 0.00027 0.00012 0.00004 79 4YZ 0.00030 0.00024 0.00042 0.00030 0.00019 80 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 81 2S -0.00003 -0.00010 -0.00004 0.00000 -0.00025 82 2PX -0.00011 -0.00031 -0.00016 0.00000 -0.00151 83 2PY -0.00004 -0.00007 -0.00005 0.00000 -0.00101 84 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00007 85 3S -0.00043 -0.00241 -0.00062 -0.00011 -0.00041 86 3PX -0.00156 -0.00345 -0.00109 -0.00007 -0.00605 87 3PY -0.00046 -0.00020 -0.00027 0.00006 -0.00194 88 3PZ 0.00003 -0.00011 0.00001 -0.00030 0.00012 89 4XX 0.00000 0.00002 0.00001 0.00000 0.00012 90 4YY 0.00000 0.00001 0.00000 0.00000 0.00007 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00011 92 4XY 0.00001 0.00004 0.00003 0.00000 0.00011 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 95 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00035 96 2S -0.00015 -0.00018 -0.00021 0.00021 -0.00328 97 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 98 2S 0.00007 0.00017 0.00017 0.00000 0.00105 99 9 H 1S -0.00013 0.00000 -0.00049 0.00000 -0.00274 100 2S -0.00208 0.00000 -0.00741 0.00001 -0.01021 101 10 H 1S -0.00014 -0.00006 -0.00017 -0.00027 -0.00210 102 2S -0.00230 -0.00089 -0.00215 -0.00471 -0.00795 103 11 H 1S 0.02631 0.00093 0.00000 0.09547 0.03674 104 2S 0.00840 0.00058 0.00000 0.06406 0.01154 105 12 H 1S 0.02769 0.08207 0.00000 0.01544 0.03315 106 2S 0.01184 0.05327 0.00000 0.01019 0.01157 107 13 H 1S -0.00013 0.00000 -0.00049 0.00000 -0.00274 108 2S -0.00208 0.00000 -0.00741 0.00001 -0.01021 109 14 H 1S -0.00014 -0.00006 -0.00017 -0.00027 -0.00210 110 2S -0.00230 -0.00089 -0.00215 -0.00471 -0.00795 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 112 2S 0.00007 0.00017 0.00017 0.00000 0.00105 113 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00035 114 2S -0.00015 -0.00018 -0.00021 0.00021 -0.00328 56 57 58 59 60 56 3PX 0.08074 57 3PY 0.00000 0.08101 58 3PZ 0.00000 0.00000 0.07797 59 4XX 0.00000 0.00000 0.00000 0.00159 60 4YY 0.00000 0.00000 0.00000 -0.00014 0.00165 61 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00023 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S -0.00047 -0.00099 -0.00017 0.00000 -0.00006 66 2S 0.00553 0.01380 0.00189 -0.00011 0.00124 67 2PX -0.00277 0.01076 0.00109 -0.00018 0.00139 68 2PY 0.01011 0.00982 0.00351 -0.00010 -0.00044 69 2PZ 0.00104 0.00405 -0.00106 0.00005 0.00047 70 3S 0.00949 0.01432 0.00277 -0.00047 0.00229 71 3PX -0.00319 0.00823 0.00107 -0.00044 0.00111 72 3PY 0.00653 -0.00014 0.00307 -0.00007 -0.00012 73 3PZ 0.00106 0.00322 -0.00143 -0.00002 0.00038 74 4XX -0.00059 0.00005 0.00004 0.00002 -0.00006 75 4YY 0.00084 -0.00003 0.00030 -0.00006 0.00010 76 4ZZ -0.00018 -0.00080 -0.00022 -0.00001 -0.00004 77 4XY 0.00003 0.00018 0.00007 0.00001 -0.00011 78 4XZ -0.00001 0.00008 0.00012 0.00000 0.00001 79 4YZ 0.00006 0.00005 0.00026 -0.00002 -0.00004 80 6 C 1S 0.00008 0.00004 0.00000 0.00000 0.00000 81 2S -0.00107 -0.00072 -0.00003 0.00001 0.00000 82 2PX -0.00193 -0.00186 -0.00001 0.00005 -0.00001 83 2PY -0.00079 -0.00059 0.00006 0.00001 0.00000 84 2PZ -0.00010 0.00002 -0.00041 0.00000 0.00000 85 3S -0.00578 -0.00232 -0.00022 0.00028 -0.00007 86 3PX -0.00514 -0.00253 -0.00008 0.00052 -0.00017 87 3PY -0.00078 -0.00035 0.00019 0.00006 -0.00001 88 3PZ -0.00028 0.00004 -0.00141 0.00001 -0.00001 89 4XX 0.00012 0.00008 0.00000 0.00000 0.00000 90 4YY 0.00006 0.00008 0.00000 0.00000 0.00000 91 4ZZ -0.00007 -0.00008 0.00000 0.00000 0.00000 92 4XY 0.00015 0.00009 0.00000 0.00000 0.00000 93 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 H 1S -0.00001 -0.00024 -0.00021 0.00000 0.00000 96 2S -0.00030 -0.00097 0.00003 -0.00004 -0.00002 97 8 H 1S 0.00007 0.00014 0.00000 0.00000 0.00000 98 2S 0.00107 0.00159 0.00001 -0.00001 0.00000 99 9 H 1S -0.00005 -0.00277 -0.00003 0.00000 0.00012 100 2S -0.00011 -0.01147 -0.00005 -0.00019 0.00083 101 10 H 1S -0.00038 -0.00220 -0.00148 -0.00001 -0.00001 102 2S -0.00138 -0.00527 -0.00718 -0.00019 -0.00033 103 11 H 1S 0.00043 0.00000 0.05944 -0.00092 -0.00106 104 2S 0.00038 0.00000 0.06083 -0.00268 -0.00261 105 12 H 1S 0.05237 0.00000 0.00877 0.00567 -0.00105 106 2S 0.05311 0.00000 0.00908 0.00574 -0.00252 107 13 H 1S -0.00005 -0.00277 -0.00003 0.00000 0.00012 108 2S -0.00011 -0.01147 -0.00005 -0.00019 0.00083 109 14 H 1S -0.00038 -0.00220 -0.00148 -0.00001 -0.00001 110 2S -0.00138 -0.00527 -0.00718 -0.00019 -0.00033 111 15 H 1S 0.00007 0.00014 0.00000 0.00000 0.00000 112 2S 0.00107 0.00159 0.00001 -0.00001 0.00000 113 16 H 1S -0.00001 -0.00024 -0.00021 0.00000 0.00000 114 2S -0.00030 -0.00097 0.00003 -0.00004 -0.00002 61 62 63 64 65 61 4ZZ 0.00197 62 4XY 0.00000 0.00078 63 4XZ 0.00000 0.00000 0.00063 64 4YZ 0.00000 0.00000 0.00000 0.00048 65 5 C 1S 0.00000 -0.00005 -0.00001 -0.00002 2.05106 66 2S -0.00025 0.00092 0.00009 0.00031 -0.01184 67 2PX -0.00013 -0.00003 0.00000 0.00022 0.00000 68 2PY -0.00039 0.00139 0.00019 0.00046 0.00000 69 2PZ 0.00002 0.00022 0.00011 0.00032 0.00000 70 3S -0.00101 0.00050 0.00006 0.00018 -0.03401 71 3PX -0.00033 0.00001 0.00000 0.00006 0.00000 72 3PY -0.00079 0.00019 0.00003 0.00006 0.00000 73 3PZ -0.00023 0.00006 0.00007 0.00030 0.00000 74 4XX -0.00001 0.00000 0.00000 -0.00002 -0.00121 75 4YY -0.00005 -0.00006 0.00000 -0.00003 -0.00132 76 4ZZ 0.00003 -0.00001 0.00000 -0.00001 -0.00140 77 4XY -0.00001 0.00002 0.00000 0.00002 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YZ -0.00001 0.00002 -0.00001 -0.00001 0.00000 80 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00001 0.00000 0.00000 -0.00016 82 2PX 0.00000 0.00003 0.00000 0.00000 -0.00102 83 2PY 0.00000 0.00001 0.00000 0.00000 -0.00001 84 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 85 3S -0.00008 0.00004 0.00001 0.00000 0.00033 86 3PX -0.00011 0.00011 0.00001 0.00001 -0.00120 87 3PY 0.00000 0.00001 0.00000 0.00000 -0.00002 88 3PZ 0.00000 0.00001 0.00000 -0.00001 -0.00021 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00009 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00006 -0.00001 0.00000 -0.00001 0.00000 97 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00013 -0.00003 0.00000 -0.00001 0.00000 101 10 H 1S 0.00005 0.00000 0.00002 0.00005 0.00000 102 2S 0.00081 -0.00002 0.00009 0.00016 0.00001 103 11 H 1S 0.00774 0.00000 0.00024 0.00000 0.00000 104 2S 0.00737 0.00000 0.00007 0.00000 0.00015 105 12 H 1S -0.00076 0.00000 0.00210 0.00000 0.00000 106 2S -0.00171 0.00000 0.00045 0.00000 0.00014 107 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00165 108 2S -0.00013 -0.00003 0.00000 -0.00001 -0.00056 109 14 H 1S 0.00005 0.00000 0.00002 0.00005 -0.00168 110 2S 0.00081 -0.00002 0.00009 0.00016 -0.00052 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00010 113 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00006 -0.00001 0.00000 -0.00001 0.00016 66 67 68 69 70 66 2S 0.30659 67 2PX 0.00000 0.38164 68 2PY 0.00000 0.00000 0.39374 69 2PZ 0.00000 0.00000 0.00000 0.40280 70 3S 0.22904 0.00000 0.00000 0.00000 0.28824 71 3PX 0.00000 0.09503 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.10094 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10403 0.00000 74 4XX -0.00402 0.00000 0.00000 0.00000 -0.00343 75 4YY -0.00214 0.00000 0.00000 0.00000 -0.00123 76 4ZZ -0.00049 0.00000 0.00000 0.00000 0.00066 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 C 1S -0.00015 -0.00110 0.00000 -0.00019 0.00029 81 2S 0.00414 0.02273 0.00000 0.00379 0.00035 82 2PX 0.02076 0.05484 0.00039 0.01318 0.02313 83 2PY 0.00017 0.00061 0.00084 0.00008 0.00031 84 2PZ 0.00384 0.01381 0.00005 -0.00079 0.00502 85 3S 0.00060 0.02657 -0.00009 0.00579 -0.01439 86 3PX 0.01692 0.02053 0.00028 0.00812 0.01560 87 3PY 0.00014 0.00035 0.00069 0.00003 0.00035 88 3PZ 0.00273 0.00817 0.00001 -0.00305 0.00285 89 4XX 0.00191 0.00039 0.00007 0.00117 0.00302 90 4YY -0.00023 -0.00059 0.00000 -0.00003 -0.00085 91 4ZZ -0.00026 -0.00038 0.00000 -0.00006 -0.00101 92 4XY 0.00002 0.00005 0.00113 0.00001 0.00000 93 4XZ 0.00075 0.00142 0.00001 0.00009 0.00047 94 4YZ 0.00000 0.00000 0.00009 0.00000 0.00000 95 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 96 2S -0.00003 -0.00002 0.00000 -0.00002 -0.00093 97 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00009 99 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 100 2S 0.00007 0.00002 0.00033 0.00000 0.00088 101 10 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00030 102 2S -0.00019 0.00000 -0.00041 0.00019 -0.00247 103 11 H 1S -0.00014 -0.00008 -0.00016 -0.00028 -0.00240 104 2S -0.00250 -0.00089 -0.00242 -0.00493 -0.00893 105 12 H 1S -0.00013 -0.00033 -0.00016 0.00000 -0.00264 106 2S -0.00213 -0.00485 -0.00233 0.00000 -0.00830 107 13 H 1S 0.02711 0.02692 0.06069 0.00932 0.03256 108 2S 0.00922 0.01814 0.03983 0.00635 0.00451 109 14 H 1S 0.02739 0.00035 0.00009 0.09685 0.03774 110 2S 0.00926 0.00020 0.00005 0.06132 0.01209 111 15 H 1S -0.00011 -0.00034 -0.00013 0.00000 -0.00199 112 2S -0.00163 -0.00474 -0.00191 -0.00003 -0.00456 113 16 H 1S -0.00014 -0.00021 0.00000 -0.00034 -0.00278 114 2S -0.00273 -0.00271 -0.00002 -0.00556 -0.01103 71 72 73 74 75 71 3PX 0.07788 72 3PY 0.00000 0.08661 73 3PZ 0.00000 0.00000 0.08563 74 4XX 0.00000 0.00000 0.00000 0.00119 75 4YY 0.00000 0.00000 0.00000 -0.00001 0.00130 76 4ZZ 0.00000 0.00000 0.00000 -0.00020 -0.00024 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 C 1S -0.00135 0.00001 -0.00027 -0.00009 0.00000 81 2S 0.01798 -0.00005 0.00312 0.00197 -0.00026 82 2PX 0.01945 0.00018 0.00741 0.00094 -0.00068 83 2PY 0.00006 0.00115 0.00000 0.00001 0.00001 84 2PZ 0.00852 0.00004 -0.00275 0.00119 -0.00005 85 3S 0.01808 -0.00024 0.00448 0.00343 -0.00094 86 3PX 0.00537 0.00001 0.00579 0.00084 -0.00146 87 3PY 0.00001 -0.00013 -0.00005 0.00002 -0.00002 88 3PZ 0.00595 -0.00005 -0.00527 0.00089 -0.00011 89 4XX 0.00060 0.00008 0.00081 0.00002 0.00001 90 4YY -0.00115 -0.00001 -0.00010 0.00001 0.00001 91 4ZZ -0.00084 -0.00003 -0.00046 -0.00009 -0.00001 92 4XY 0.00001 0.00073 0.00000 0.00000 0.00000 93 4XZ 0.00024 0.00001 0.00024 -0.00004 -0.00003 94 4YZ -0.00001 0.00012 0.00000 0.00000 0.00000 95 7 H 1S -0.00002 0.00001 0.00003 0.00000 0.00000 96 2S -0.00034 0.00046 0.00026 0.00000 0.00000 97 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00002 -0.00012 0.00001 0.00000 0.00000 99 9 H 1S 0.00003 0.00020 0.00000 0.00000 0.00000 100 2S 0.00031 0.00291 0.00001 0.00000 -0.00001 101 10 H 1S 0.00001 -0.00038 -0.00020 0.00000 0.00000 102 2S 0.00003 -0.00114 -0.00016 0.00000 -0.00006 103 11 H 1S -0.00110 -0.00209 -0.00148 0.00000 -0.00001 104 2S -0.00242 -0.00546 -0.00750 -0.00017 -0.00036 105 12 H 1S -0.00160 -0.00103 0.00000 0.00007 -0.00001 106 2S -0.00703 -0.00361 0.00000 0.00073 -0.00029 107 13 H 1S 0.01669 0.03815 0.00577 -0.00041 0.00271 108 2S 0.01815 0.03702 0.00618 -0.00023 0.00348 109 14 H 1S 0.00022 0.00014 0.06222 -0.00100 -0.00096 110 2S 0.00019 0.00007 0.05989 -0.00248 -0.00254 111 15 H 1S -0.00198 -0.00072 -0.00001 0.00004 0.00001 112 2S -0.00672 -0.00309 -0.00006 0.00009 0.00022 113 16 H 1S -0.00246 -0.00007 -0.00243 -0.00001 0.00000 114 2S -0.00684 -0.00028 -0.00897 -0.00041 -0.00011 76 77 78 79 80 76 4ZZ 0.00204 77 4XY 0.00000 0.00133 78 4XZ 0.00000 0.00000 0.00057 79 4YZ 0.00000 0.00000 0.00000 0.00047 80 6 C 1S 0.00000 0.00000 -0.00004 0.00000 2.05172 81 2S -0.00020 0.00004 0.00076 0.00001 -0.01220 82 2PX -0.00033 0.00004 0.00141 0.00002 0.00000 83 2PY 0.00000 0.00097 0.00001 0.00008 0.00000 84 2PZ -0.00005 0.00002 0.00007 0.00000 0.00000 85 3S -0.00111 0.00001 0.00043 0.00000 -0.03587 86 3PX -0.00049 0.00001 0.00023 0.00001 0.00000 87 3PY -0.00001 0.00069 0.00000 0.00006 0.00000 88 3PZ -0.00046 0.00000 0.00017 0.00000 0.00000 89 4XX -0.00009 -0.00001 -0.00004 0.00000 -0.00126 90 4YY -0.00001 0.00000 -0.00002 0.00000 -0.00139 91 4ZZ 0.00003 0.00000 0.00000 0.00000 -0.00143 92 4XY 0.00000 -0.00016 0.00000 0.00002 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 95 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00001 0.00000 0.00000 0.00000 0.00000 97 8 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 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00005 0.00000 0.00000 0.00000 0.00000 103 11 H 1S 0.00005 0.00000 0.00002 0.00005 0.00000 104 2S 0.00085 -0.00002 0.00008 0.00018 0.00001 105 12 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 106 2S -0.00012 0.00015 0.00000 0.00000 0.00000 107 13 H 1S -0.00086 0.00314 0.00041 0.00097 0.00000 108 2S -0.00225 0.00071 0.00009 0.00021 0.00016 109 14 H 1S 0.00785 0.00000 0.00005 0.00004 0.00000 110 2S 0.00708 0.00000 0.00001 0.00001 0.00014 111 15 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00176 112 2S -0.00015 0.00025 -0.00003 0.00000 -0.00087 113 16 H 1S 0.00006 0.00000 0.00005 0.00000 -0.00172 114 2S 0.00090 0.00000 0.00013 0.00000 -0.00059 81 82 83 84 85 81 2S 0.30690 82 2PX 0.00000 0.38404 83 2PY 0.00000 0.00000 0.37657 84 2PZ 0.00000 0.00000 0.00000 0.40834 85 3S 0.25129 0.00000 0.00000 0.00000 0.35000 86 3PX 0.00000 0.10551 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.11105 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.10859 0.00000 89 4XX -0.00336 0.00000 0.00000 0.00000 -0.00251 90 4YY -0.00113 0.00000 0.00000 0.00000 0.00070 91 4ZZ -0.00008 0.00000 0.00000 0.00000 -0.00035 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 96 2S -0.00008 0.00000 -0.00028 0.00014 -0.00167 97 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 98 2S 0.00002 0.00001 0.00016 0.00000 0.00058 99 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00007 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 102 2S -0.00001 0.00000 -0.00003 -0.00002 -0.00066 103 11 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00040 104 2S -0.00020 -0.00043 -0.00005 0.00019 -0.00311 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 106 2S 0.00009 0.00031 0.00003 0.00001 0.00134 107 13 H 1S -0.00017 -0.00038 -0.00005 -0.00001 -0.00214 108 2S -0.00270 -0.00609 -0.00102 -0.00010 -0.00446 109 14 H 1S -0.00013 -0.00020 0.00000 -0.00033 -0.00312 110 2S -0.00225 -0.00246 -0.00002 -0.00561 -0.01118 111 15 H 1S 0.02890 0.02051 0.06735 0.01026 0.03382 112 2S 0.01306 0.01221 0.04076 0.00617 0.00764 113 16 H 1S 0.02833 0.00010 -0.00001 0.09699 0.03465 114 2S 0.01043 0.00007 0.00003 0.06106 0.00134 86 87 88 89 90 86 3PX 0.09585 87 3PY 0.00000 0.10513 88 3PZ 0.00000 0.00000 0.09285 89 4XX 0.00000 0.00000 0.00000 0.00125 90 4YY 0.00000 0.00000 0.00000 0.00003 0.00120 91 4ZZ 0.00000 0.00000 0.00000 -0.00028 -0.00022 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 H 1S 0.00000 -0.00022 -0.00012 0.00000 0.00000 96 2S 0.00003 -0.00211 -0.00027 -0.00001 -0.00004 97 8 H 1S 0.00001 0.00009 0.00000 0.00000 0.00000 98 2S 0.00019 0.00163 0.00002 0.00000 0.00000 99 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 0.00002 0.00001 0.00000 0.00000 101 10 H 1S 0.00000 -0.00002 0.00001 0.00000 0.00000 102 2S 0.00002 -0.00043 0.00009 0.00000 0.00000 103 11 H 1S -0.00049 0.00009 -0.00012 0.00000 0.00000 104 2S -0.00165 0.00015 0.00017 -0.00006 -0.00001 105 12 H 1S 0.00022 0.00000 0.00001 0.00000 0.00000 106 2S 0.00270 0.00009 0.00007 0.00000 -0.00001 107 13 H 1S -0.00335 -0.00039 -0.00012 0.00008 0.00000 108 2S -0.01123 -0.00231 -0.00007 0.00030 0.00016 109 14 H 1S -0.00195 0.00000 -0.00276 -0.00002 0.00000 110 2S -0.00453 -0.00005 -0.00994 -0.00047 -0.00015 111 15 H 1S 0.01357 0.04401 0.00632 -0.00047 0.00308 112 2S 0.01233 0.04236 0.00558 -0.00056 0.00325 113 16 H 1S 0.00018 0.00004 0.06229 -0.00113 -0.00089 114 2S 0.00028 0.00020 0.05815 -0.00318 -0.00256 91 92 93 94 95 91 4ZZ 0.00208 92 4XY 0.00000 0.00145 93 4XZ 0.00000 0.00000 0.00072 94 4YZ 0.00000 0.00000 0.00000 0.00059 95 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.21311 96 2S 0.00004 0.00000 0.00000 -0.00002 0.11096 97 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00045 98 2S 0.00000 0.00000 0.00000 0.00000 -0.00635 99 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 100 2S 0.00000 0.00000 0.00000 0.00000 -0.00036 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00042 103 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00006 -0.00001 0.00000 0.00000 0.00041 105 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 13 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 108 2S -0.00013 0.00026 -0.00005 0.00000 0.00000 109 14 H 1S 0.00007 0.00000 0.00007 0.00000 0.00000 110 2S 0.00102 0.00000 0.00018 0.00000 0.00000 111 15 H 1S -0.00092 0.00265 0.00041 0.00107 0.00000 112 2S -0.00211 0.00056 0.00007 0.00022 0.00000 113 16 H 1S 0.00790 0.00000 0.00001 0.00003 0.00000 114 2S 0.00744 0.00000 0.00000 0.00001 0.00033 96 97 98 99 100 96 2S 0.16320 97 8 H 1S -0.00666 0.21280 98 2S -0.01834 0.10476 0.13460 99 9 H 1S -0.00053 -0.00001 -0.00051 0.21464 100 2S -0.00136 -0.00049 -0.00252 0.11494 0.16370 101 10 H 1S 0.00040 -0.00001 -0.00046 -0.00046 -0.00741 102 2S 0.00494 -0.00054 -0.00232 -0.00690 -0.01996 103 11 H 1S 0.00040 0.00000 0.00000 -0.00001 -0.00056 104 2S 0.00487 0.00000 -0.00004 -0.00057 -0.00258 105 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00050 106 2S -0.00009 0.00000 -0.00014 -0.00052 -0.00226 107 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00001 0.00000 -0.00011 109 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00018 0.00000 -0.00002 0.00000 -0.00004 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00006 0.00000 -0.00007 0.00000 0.00001 113 16 H 1S 0.00033 0.00000 0.00000 0.00000 0.00000 114 2S 0.00479 0.00000 -0.00006 0.00000 0.00001 101 102 103 104 105 101 10 H 1S 0.21357 102 2S 0.10982 0.15242 103 11 H 1S 0.00000 0.00042 0.21448 104 2S 0.00043 0.00503 0.11635 0.16901 105 12 H 1S -0.00001 -0.00061 -0.00046 -0.00758 0.21524 106 2S -0.00049 -0.00272 -0.00701 -0.02138 0.11354 107 13 H 1S 0.00000 0.00000 -0.00001 -0.00057 -0.00001 108 2S 0.00000 -0.00004 -0.00056 -0.00258 -0.00050 109 14 H 1S 0.00000 0.00036 0.00000 0.00043 -0.00001 110 2S 0.00036 0.00437 0.00042 0.00503 -0.00061 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00002 0.00000 -0.00004 0.00000 113 16 H 1S 0.00000 0.00000 0.00000 0.00041 0.00000 114 2S 0.00000 0.00018 0.00040 0.00487 0.00000 106 107 108 109 110 106 2S 0.15436 107 13 H 1S -0.00052 0.21464 108 2S -0.00226 0.11494 0.16370 109 14 H 1S -0.00049 -0.00046 -0.00741 0.21357 110 2S -0.00272 -0.00690 -0.01996 0.10982 0.15242 111 15 H 1S 0.00000 -0.00001 -0.00049 -0.00001 -0.00054 112 2S -0.00014 -0.00051 -0.00252 -0.00046 -0.00232 113 16 H 1S 0.00000 -0.00001 -0.00036 0.00000 0.00042 114 2S -0.00009 -0.00053 -0.00136 0.00040 0.00494 111 112 113 114 111 15 H 1S 0.21280 112 2S 0.10476 0.13460 113 16 H 1S -0.00045 -0.00635 0.21311 114 2S -0.00666 -0.01834 0.11096 0.16320 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98841 3 2PX 1.98932 4 2PY 1.98698 5 2PZ 1.99147 6 3S 1.40422 7 3PX 1.01393 8 3PY 0.79393 9 3PZ 1.19521 10 4S 0.49225 11 4PX 0.34263 12 4PY 0.11655 13 4PZ 0.58840 14 5XX -0.00883 15 5YY 0.01007 16 5ZZ -0.02165 17 5XY 0.02897 18 5XZ 0.00656 19 5YZ 0.01046 20 2 C 1S 1.99208 21 2S 0.68066 22 2PX 0.68142 23 2PY 0.66377 24 2PZ 0.71857 25 3S 0.66610 26 3PX 0.28986 27 3PY 0.33739 28 3PZ 0.34983 29 4XX -0.00146 30 4YY 0.00264 31 4ZZ 0.00869 32 4XY 0.01078 33 4XZ 0.00576 34 4YZ 0.00409 35 3 C 1S 1.99213 36 2S 0.68108 37 2PX 0.68518 38 2PY 0.70207 39 2PZ 0.71403 40 3S 0.58832 41 3PX 0.24799 42 3PY 0.29303 43 3PZ 0.32265 44 4XX -0.00327 45 4YY 0.00129 46 4ZZ 0.00794 47 4XY 0.01076 48 4XZ 0.00509 49 4YZ 0.00389 50 4 C 1S 1.99213 51 2S 0.67922 52 2PX 0.70560 53 2PY 0.68661 54 2PZ 0.70840 55 3S 0.59557 56 3PX 0.30255 57 3PY 0.24478 58 3PZ 0.31597 59 4XX 0.00468 60 4YY -0.00382 61 4ZZ 0.00758 62 4XY 0.00745 63 4XZ 0.00482 64 4YZ 0.00457 65 5 C 1S 1.99213 66 2S 0.68108 67 2PX 0.68518 68 2PY 0.70208 69 2PZ 0.71403 70 3S 0.58832 71 3PX 0.24799 72 3PY 0.29303 73 3PZ 0.32265 74 4XX -0.00327 75 4YY 0.00129 76 4ZZ 0.00794 77 4XY 0.01076 78 4XZ 0.00509 79 4YZ 0.00389 80 6 C 1S 1.99208 81 2S 0.68066 82 2PX 0.68142 83 2PY 0.66377 84 2PZ 0.71857 85 3S 0.66610 86 3PX 0.28986 87 3PY 0.33739 88 3PZ 0.34983 89 4XX -0.00146 90 4YY 0.00264 91 4ZZ 0.00869 92 4XY 0.01078 93 4XZ 0.00576 94 4YZ 0.00409 95 7 H 1S 0.52687 96 2S 0.31020 97 8 H 1S 0.52623 98 2S 0.30191 99 9 H 1S 0.52980 100 2S 0.33315 101 10 H 1S 0.52875 102 2S 0.32224 103 11 H 1S 0.53042 104 2S 0.34051 105 12 H 1S 0.53128 106 2S 0.33113 107 13 H 1S 0.52980 108 2S 0.33315 109 14 H 1S 0.52875 110 2S 0.32224 111 15 H 1S 0.52623 112 2S 0.30191 113 16 H 1S 0.52687 114 2S 0.31020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.665064 0.265515 -0.047905 -0.020936 -0.047905 0.265515 2 C 0.265515 5.212902 0.358266 -0.047236 -0.009825 -0.017070 3 C -0.047905 0.358266 5.017389 0.387690 -0.040250 -0.009825 4 C -0.020936 -0.047236 0.387690 5.002926 0.387690 -0.047236 5 C -0.047905 -0.009825 -0.040250 0.387690 5.017388 0.358266 6 C 0.265515 -0.017070 -0.009825 -0.047236 0.358266 5.212902 7 H -0.046607 0.359478 -0.045829 -0.005692 -0.000638 -0.004731 8 H -0.039005 0.369499 -0.027430 0.004390 -0.000006 0.002743 9 H 0.005627 -0.033762 0.362368 -0.036812 0.004834 0.000111 10 H 0.004128 -0.043687 0.373925 -0.037864 -0.005021 -0.001093 11 H 0.000069 -0.005861 -0.041962 0.371158 -0.041962 -0.005862 12 H -0.000186 0.004939 -0.033425 0.374023 -0.033425 0.004939 13 H 0.005627 0.000111 0.004834 -0.036812 0.362368 -0.033762 14 H 0.004128 -0.001093 -0.005021 -0.037864 0.373925 -0.043687 15 H -0.039005 0.002743 -0.000006 0.004390 -0.027430 0.369499 16 H -0.046607 -0.004731 -0.000638 -0.005692 -0.045828 0.359478 7 8 9 10 11 12 1 S -0.046607 -0.039005 0.005627 0.004128 0.000069 -0.000186 2 C 0.359478 0.369499 -0.033762 -0.043687 -0.005861 0.004939 3 C -0.045829 -0.027430 0.362368 0.373925 -0.041962 -0.033425 4 C -0.005692 0.004390 -0.036812 -0.037864 0.371158 0.374023 5 C -0.000638 -0.000006 0.004834 -0.005021 -0.041962 -0.033425 6 C -0.004731 0.002743 0.000111 -0.001093 -0.005862 0.004939 7 H 0.598231 -0.031790 -0.002262 0.005752 0.005675 -0.000090 8 H -0.031790 0.556919 -0.003532 -0.003324 -0.000039 -0.000140 9 H -0.002262 -0.003532 0.608230 -0.034718 -0.003712 -0.003291 10 H 0.005752 -0.003324 -0.034718 0.585637 0.005872 -0.003831 11 H 0.005675 -0.000039 -0.003712 0.005872 0.616185 -0.036434 12 H -0.000090 -0.000140 -0.003291 -0.003831 -0.036434 0.596677 13 H 0.000014 0.000009 -0.000118 -0.000038 -0.003712 -0.003291 14 H 0.000179 -0.000024 -0.000038 0.005092 0.005872 -0.003831 15 H -0.000063 -0.000067 0.000009 -0.000024 -0.000039 -0.000140 16 H 0.005447 -0.000063 0.000014 0.000179 0.005675 -0.000090 13 14 15 16 1 S 0.005627 0.004128 -0.039005 -0.046607 2 C 0.000111 -0.001093 0.002743 -0.004731 3 C 0.004834 -0.005021 -0.000006 -0.000638 4 C -0.036812 -0.037864 0.004390 -0.005692 5 C 0.362368 0.373925 -0.027430 -0.045828 6 C -0.033762 -0.043687 0.369499 0.359478 7 H 0.000014 0.000179 -0.000063 0.005447 8 H 0.000009 -0.000024 -0.000067 -0.000063 9 H -0.000118 -0.000038 0.000009 0.000014 10 H -0.000038 0.005092 -0.000024 0.000179 11 H -0.003712 0.005872 -0.000039 0.005675 12 H -0.003291 -0.003831 -0.000140 -0.000090 13 H 0.608230 -0.034718 -0.003532 -0.002262 14 H -0.034718 0.585637 -0.003324 0.005752 15 H -0.003532 -0.003324 0.556919 -0.031790 16 H -0.002262 0.005752 -0.031790 0.598231 Mulliken atomic charges: 1 1 S 0.072481 2 C -0.410187 3 C -0.252180 4 C -0.256122 5 C -0.252180 6 C -0.410187 7 H 0.162926 8 H 0.171860 9 H 0.137053 10 H 0.149014 11 H 0.129076 12 H 0.137593 13 H 0.137053 14 H 0.149014 15 H 0.171860 16 H 0.162926 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.072481 2 C -0.075401 3 C 0.033887 4 C 0.010547 5 C 0.033887 6 C -0.075401 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.180612 2 C 0.169170 3 C 0.085545 4 C 0.120827 5 C 0.085545 6 C 0.169171 7 H -0.060835 8 H -0.021179 9 H -0.060045 10 H -0.031971 11 H -0.051725 12 H -0.049863 13 H -0.060045 14 H -0.031970 15 H -0.021179 16 H -0.060835 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.180612 2 C 0.087156 3 C -0.006470 4 C 0.019239 5 C -0.006471 6 C 0.087157 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 710.0579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8107 Y= 0.0000 Z= 0.6406 Tot= 1.9206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1106 YY= -41.8302 ZZ= -46.1419 XY= 0.0000 XZ= -0.4004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4164 YY= 3.8640 ZZ= -0.4476 XY= 0.0000 XZ= -0.4004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1586 YYY= 0.0000 ZZZ= 2.3385 XYY= -4.1202 XXY= 0.0000 XXZ= -1.3418 XZZ= 1.9661 YZZ= 0.0000 YYZ= -0.2780 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.7406 YYYY= -374.8935 ZZZZ= -105.7850 XXXY= 0.0001 XXXZ= 2.0336 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.9157 ZZZY= 0.0000 XXYY= -137.8692 XXZZ= -101.9703 YYZZ= -82.8591 XXYZ= 0.0000 YYXZ= 2.4557 ZZXY= 0.0000 N-N= 3.099562624440D+02 E-N=-2.020287671937D+03 KE= 5.914283226922D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.85957 120.97850 2 (A)--O -10.20950 15.88623 3 (A)--O -10.20949 15.88496 4 (A)--O -10.18757 15.88363 5 (A)--O -10.18757 15.88639 6 (A)--O -10.18590 15.88598 7 (A)--O -7.92097 18.49879 8 (A)--O -5.88602 17.50152 9 (A)--O -5.88259 17.50933 10 (A)--O -5.87550 17.52537 11 (A)--O -0.83054 1.41611 12 (A)--O -0.75300 1.40125 13 (A)--O -0.74476 1.70067 14 (A)--O -0.61765 1.38813 15 (A)--O -0.61536 1.73755 16 (A)--O -0.55172 1.30242 17 (A)--O -0.47413 0.95345 18 (A)--O -0.44911 1.00125 19 (A)--O -0.44391 1.12907 20 (A)--O -0.41773 1.04941 21 (A)--O -0.39408 1.14579 22 (A)--O -0.38468 1.43696 23 (A)--O -0.35475 1.16484 24 (A)--O -0.35239 1.35758 25 (A)--O -0.33240 1.13229 26 (A)--O -0.30944 1.45481 27 (A)--O -0.29188 1.68673 28 (A)--O -0.21365 1.81511 29 (A)--V 0.04539 1.60413 30 (A)--V 0.08239 1.09306 31 (A)--V 0.09071 1.72559 32 (A)--V 0.11339 0.90426 33 (A)--V 0.12708 1.00516 34 (A)--V 0.13985 0.95329 35 (A)--V 0.16035 1.08140 36 (A)--V 0.16131 0.93782 37 (A)--V 0.16498 1.05856 38 (A)--V 0.17756 1.15527 39 (A)--V 0.17988 1.08636 40 (A)--V 0.19839 1.08698 41 (A)--V 0.21970 1.59440 42 (A)--V 0.23282 1.43649 43 (A)--V 0.25040 1.48229 44 (A)--V 0.27383 1.47913 45 (A)--V 0.37221 2.14548 46 (A)--V 0.40535 2.30562 47 (A)--V 0.41363 2.18804 48 (A)--V 0.42556 2.15284 49 (A)--V 0.48430 1.80937 50 (A)--V 0.50747 1.70745 51 (A)--V 0.53892 1.81755 52 (A)--V 0.55433 1.77433 53 (A)--V 0.56118 1.84064 54 (A)--V 0.59134 2.22043 55 (A)--V 0.61251 2.03441 56 (A)--V 0.64699 2.59882 57 (A)--V 0.66715 2.23116 58 (A)--V 0.68362 2.44611 59 (A)--V 0.71973 2.59541 60 (A)--V 0.72685 2.60877 61 (A)--V 0.77357 2.20974 62 (A)--V 0.80084 2.47703 63 (A)--V 0.85226 2.57678 64 (A)--V 0.86028 2.63402 65 (A)--V 0.86608 2.55180 66 (A)--V 0.87711 2.53308 67 (A)--V 0.88129 2.62908 68 (A)--V 0.89963 2.45574 69 (A)--V 0.91567 2.45124 70 (A)--V 0.94199 2.58531 71 (A)--V 0.95752 2.69099 72 (A)--V 0.96140 2.59127 73 (A)--V 0.97123 2.38988 74 (A)--V 0.98755 2.44435 75 (A)--V 1.01819 2.31238 76 (A)--V 1.02444 2.83474 77 (A)--V 1.08839 2.23415 78 (A)--V 1.11303 2.23990 79 (A)--V 1.12347 2.30591 80 (A)--V 1.30805 2.46167 81 (A)--V 1.43090 2.46957 82 (A)--V 1.44887 2.60727 83 (A)--V 1.49016 2.67648 84 (A)--V 1.61645 2.77109 85 (A)--V 1.65410 2.71341 86 (A)--V 1.68307 2.88560 87 (A)--V 1.69306 2.85180 88 (A)--V 1.79037 3.10152 89 (A)--V 1.85987 3.19173 90 (A)--V 1.91226 3.25217 91 (A)--V 1.93039 3.20589 92 (A)--V 1.97237 3.40930 93 (A)--V 1.97445 3.32720 94 (A)--V 2.02308 3.32720 95 (A)--V 2.05444 3.53804 96 (A)--V 2.11125 3.55171 97 (A)--V 2.20028 3.64035 98 (A)--V 2.21300 3.59318 99 (A)--V 2.28571 3.67808 100 (A)--V 2.31716 3.70930 101 (A)--V 2.32392 3.68499 102 (A)--V 2.36377 3.76884 103 (A)--V 2.39364 3.80367 104 (A)--V 2.39680 3.75196 105 (A)--V 2.56969 4.20176 106 (A)--V 2.61747 4.12301 107 (A)--V 2.65835 4.26980 108 (A)--V 2.72886 4.31675 109 (A)--V 3.92905 12.32307 110 (A)--V 4.13597 10.59456 111 (A)--V 4.20485 10.30888 112 (A)--V 4.32123 10.51193 113 (A)--V 4.49823 10.55884 114 (A)--V 4.51564 10.37533 Total kinetic energy from orbitals= 5.914283226922D+02 Exact polarizability: 70.811 0.000 73.128 1.897 0.000 55.877 Approx polarizability: 96.516 0.000 103.493 4.894 0.000 86.400 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027882 0.000019452 -0.000026657 2 6 0.000018699 -0.000015100 0.000053245 3 6 -0.000009525 -0.000026364 -0.000032155 4 6 0.000007623 0.000013530 -0.000004138 5 6 -0.000035498 0.000008064 0.000021227 6 6 0.000038498 -0.000041565 0.000011552 7 1 -0.000007063 0.000001307 -0.000007679 8 1 -0.000005684 -0.000013121 -0.000005791 9 1 0.000018800 0.000011747 -0.000008408 10 1 -0.000001035 0.000014909 0.000003372 11 1 0.000009999 -0.000001238 0.000005664 12 1 -0.000005262 0.000004524 -0.000005598 13 1 0.000012798 0.000019597 0.000003721 14 1 0.000006942 0.000004471 -0.000012901 15 1 -0.000012422 -0.000004142 0.000008088 16 1 -0.000008990 0.000003929 -0.000003542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053245 RMS 0.000017664 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000028( 1) 0.000019( 17) -0.000027( 33) 2 C 0.000019( 2) -0.000015( 18) 0.000053( 34) 3 C -0.000010( 3) -0.000026( 19) -0.000032( 35) 4 C 0.000008( 4) 0.000014( 20) -0.000004( 36) 5 C -0.000035( 5) 0.000008( 21) 0.000021( 37) 6 C 0.000038( 6) -0.000042( 22) 0.000012( 38) 7 H -0.000007( 7) 0.000001( 23) -0.000008( 39) 8 H -0.000006( 8) -0.000013( 24) -0.000006( 40) 9 H 0.000019( 9) 0.000012( 25) -0.000008( 41) 10 H -0.000001( 10) 0.000015( 26) 0.000003( 42) 11 H 0.000010( 11) -0.000001( 27) 0.000006( 43) 12 H -0.000005( 12) 0.000005( 28) -0.000006( 44) 13 H 0.000013( 13) 0.000020( 29) 0.000004( 45) 14 H 0.000007( 14) 0.000004( 30) -0.000013( 46) 15 H -0.000012( 15) -0.000004( 31) 0.000008( 47) 16 H -0.000009( 16) 0.000004( 32) -0.000004( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000053245 RMS 0.000017664 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. 114 basis functions, 232 primitive gaussians, 114 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.9562624440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 309.9562624440 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) = -594.751854792 A.U. after 9 cycles Convg = 0.6443D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 114 NOA= 28 NOB= 28 NVA= 86 NVB= 86 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. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85734 -10.20850 -10.20850 -10.19018 -10.18999 Alpha occ. eigenvalues -- -10.18987 -7.91870 -5.88377 -5.88032 -5.87316 Alpha occ. eigenvalues -- -0.83141 -0.75368 -0.74559 -0.61848 -0.61629 Alpha occ. eigenvalues -- -0.55281 -0.47560 -0.44964 -0.44618 -0.41835 Alpha occ. eigenvalues -- -0.39486 -0.38530 -0.35572 -0.35407 -0.33531 Alpha occ. eigenvalues -- -0.31044 -0.29060 -0.21131 Alpha virt. eigenvalues -- 0.04799 0.08061 0.09171 0.11209 0.12528 Alpha virt. eigenvalues -- 0.13919 0.15820 0.16169 0.16331 0.17451 Alpha virt. eigenvalues -- 0.17607 0.19642 0.21771 0.23194 0.24881 Alpha virt. eigenvalues -- 0.27098 0.37673 0.40834 0.41693 0.42728 Alpha virt. eigenvalues -- 0.48394 0.50645 0.53867 0.55210 0.55880 Alpha virt. eigenvalues -- 0.59100 0.61184 0.64460 0.66662 0.68229 Alpha virt. eigenvalues -- 0.71800 0.72526 0.77320 0.79898 0.85214 Alpha virt. eigenvalues -- 0.85975 0.86554 0.87740 0.87795 0.89943 Alpha virt. eigenvalues -- 0.91403 0.94039 0.95441 0.96112 0.97141 Alpha virt. eigenvalues -- 0.98714 1.01678 1.02626 1.08739 1.11265 Alpha virt. eigenvalues -- 1.12360 1.30743 1.43062 1.44712 1.48862 Alpha virt. eigenvalues -- 1.61572 1.65183 1.68177 1.69175 1.78846 Alpha virt. eigenvalues -- 1.85828 1.91144 1.92800 1.97156 1.97315 Alpha virt. eigenvalues -- 2.02246 2.05269 2.11015 2.20022 2.21171 Alpha virt. eigenvalues -- 2.28491 2.31687 2.32314 2.36140 2.39060 Alpha virt. eigenvalues -- 2.39582 2.56796 2.61493 2.65703 2.72627 Alpha virt. eigenvalues -- 3.93104 4.13434 4.20459 4.32076 4.49699 Alpha virt. eigenvalues -- 4.51254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.645110 0.265793 -0.047588 -0.021412 -0.047588 0.265793 2 C 0.265793 5.212037 0.358482 -0.047371 -0.009816 -0.016345 3 C -0.047588 0.358482 5.019487 0.387707 -0.040321 -0.009816 4 C -0.021412 -0.047371 0.387707 5.008522 0.387707 -0.047371 5 C -0.047588 -0.009816 -0.040321 0.387707 5.019487 0.358482 6 C 0.265793 -0.016345 -0.009816 -0.047371 0.358482 5.212038 7 H -0.045875 0.359255 -0.046575 -0.006003 -0.000610 -0.004892 8 H -0.038523 0.370590 -0.027425 0.004391 -0.000003 0.002751 9 H 0.005650 -0.033640 0.360017 -0.037709 0.004901 0.000121 10 H 0.004367 -0.043034 0.373528 -0.038236 -0.005008 -0.001108 11 H 0.000039 -0.005727 -0.041807 0.370093 -0.041807 -0.005727 12 H -0.000179 0.004973 -0.033922 0.371469 -0.033922 0.004973 13 H 0.005650 0.000121 0.004901 -0.037709 0.360017 -0.033640 14 H 0.004367 -0.001108 -0.005008 -0.038236 0.373528 -0.043034 15 H -0.038522 0.002751 -0.000003 0.004391 -0.027425 0.370590 16 H -0.045875 -0.004892 -0.000610 -0.006003 -0.046575 0.359255 7 8 9 10 11 12 1 S -0.045875 -0.038523 0.005650 0.004367 0.000039 -0.000179 2 C 0.359255 0.370590 -0.033640 -0.043034 -0.005727 0.004973 3 C -0.046575 -0.027425 0.360017 0.373528 -0.041807 -0.033922 4 C -0.006003 0.004391 -0.037709 -0.038236 0.370093 0.371469 5 C -0.000610 -0.000003 0.004901 -0.005008 -0.041807 -0.033922 6 C -0.004892 0.002751 0.000121 -0.001108 -0.005727 0.004973 7 H 0.598442 -0.031523 -0.002163 0.005770 0.005718 -0.000089 8 H -0.031523 0.550991 -0.003529 -0.003346 -0.000041 -0.000141 9 H -0.002163 -0.003529 0.617590 -0.035221 -0.003738 -0.003320 10 H 0.005770 -0.003346 -0.035221 0.586490 0.005921 -0.003876 11 H 0.005718 -0.000041 -0.003738 0.005921 0.620174 -0.037659 12 H -0.000089 -0.000141 -0.003320 -0.003876 -0.037659 0.611302 13 H 0.000017 0.000009 -0.000119 -0.000036 -0.003738 -0.003320 14 H 0.000181 -0.000025 -0.000036 0.005095 0.005921 -0.003876 15 H -0.000065 -0.000065 0.000009 -0.000025 -0.000041 -0.000141 16 H 0.005503 -0.000065 0.000017 0.000181 0.005718 -0.000089 13 14 15 16 1 S 0.005650 0.004367 -0.038522 -0.045875 2 C 0.000121 -0.001108 0.002751 -0.004892 3 C 0.004901 -0.005008 -0.000003 -0.000610 4 C -0.037709 -0.038236 0.004391 -0.006003 5 C 0.360017 0.373528 -0.027425 -0.046575 6 C -0.033640 -0.043034 0.370590 0.359255 7 H 0.000017 0.000181 -0.000065 0.005503 8 H 0.000009 -0.000025 -0.000065 -0.000065 9 H -0.000119 -0.000036 0.000009 0.000017 10 H -0.000036 0.005095 -0.000025 0.000181 11 H -0.003738 0.005921 -0.000041 0.005718 12 H -0.003320 -0.003876 -0.000141 -0.000089 13 H 0.617591 -0.035221 -0.003529 -0.002163 14 H -0.035221 0.586490 -0.003346 0.005770 15 H -0.003529 -0.003346 0.550991 -0.031523 16 H -0.002163 0.005770 -0.031523 0.598441 Mulliken atomic charges: 1 1 S 0.088795 2 C -0.412067 3 C -0.251046 4 C -0.254227 5 C -0.251046 6 C -0.412067 7 H 0.162910 8 H 0.175954 9 H 0.131168 10 H 0.148538 11 H 0.126700 12 H 0.127818 13 H 0.131168 14 H 0.148539 15 H 0.175954 16 H 0.162910 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.088795 2 C -0.073203 3 C 0.028660 4 C 0.000291 5 C 0.028660 6 C -0.073203 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.164650 2 C 0.164584 3 C 0.088739 4 C 0.123957 5 C 0.088739 6 C 0.164584 7 H -0.060651 8 H -0.017041 9 H -0.066128 10 H -0.032651 11 H -0.054199 12 H -0.058812 13 H -0.066128 14 H -0.032651 15 H -0.017041 16 H -0.060651 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.164650 2 C 0.086892 3 C -0.010040 4 C 0.010946 5 C -0.010040 6 C 0.086893 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 710.1565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4703 Y= 0.0000 Z= 0.6316 Tot= 1.6002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2026 YY= -41.8688 ZZ= -46.1439 XY= 0.0000 XZ= -0.3797 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4642 YY= 3.8696 ZZ= -0.4054 XY= 0.0000 XZ= -0.3797 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9154 YYY= 0.0000 ZZZ= 2.3154 XYY= -4.8332 XXY= 0.0000 XXZ= -1.3386 XZZ= 1.6875 YZZ= 0.0000 YYZ= -0.3194 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -497.1625 YYYY= -375.1151 ZZZZ= -105.8158 XXXY= 0.0001 XXXZ= 2.3001 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.9046 ZZZY= 0.0000 XXYY= -138.2812 XXZZ= -102.0040 YYZZ= -82.8876 XXYZ= 0.0000 YYXZ= 2.4371 ZZXY= 0.0000 N-N= 3.099562624440D+02 E-N=-2.020266291679D+03 KE= 5.914297367506D+02 Exact polarizability: 70.898 0.000 73.153 1.866 0.000 55.906 Approx polarizability: 96.690 0.000 103.552 4.857 0.000 86.447 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000310119 -0.000000467 -0.000212231 2 6 -0.000215884 -0.000421543 0.000017125 3 6 -0.000189963 0.000064493 0.000099860 4 6 -0.000224679 0.000000635 -0.000109002 5 6 -0.000189991 -0.000065043 0.000099655 6 6 -0.000216365 0.000422012 0.000017193 7 1 0.000039111 0.000114983 0.000031025 8 1 0.000026512 -0.000116018 0.000050729 9 1 0.000182652 0.000161265 0.000017557 10 1 -0.000025812 -0.000041491 -0.000030163 11 1 -0.000074402 -0.000000003 0.000105962 12 1 0.000356222 -0.000000103 -0.000156721 13 1 0.000182560 -0.000161268 0.000017540 14 1 -0.000025775 0.000041499 -0.000030177 15 1 0.000026507 0.000116065 0.000050645 16 1 0.000039189 -0.000115015 0.000031002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422012 RMS 0.000152268 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. 114 basis functions, 232 primitive gaussians, 114 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.9562624440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 309.9562624440 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) = -594.754547058 A.U. after 9 cycles Convg = 0.6382D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 114 NOA= 28 NOB= 28 NVA= 86 NVB= 86 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. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86183 -10.21051 -10.21050 -10.18516 -10.18516 Alpha occ. eigenvalues -- -10.18178 -7.92328 -5.88829 -5.88489 -5.87786 Alpha occ. eigenvalues -- -0.82981 -0.75238 -0.74389 -0.61681 -0.61453 Alpha occ. eigenvalues -- -0.55057 -0.47279 -0.44868 -0.44172 -0.41705 Alpha occ. eigenvalues -- -0.39335 -0.38414 -0.35374 -0.35076 -0.32946 Alpha occ. eigenvalues -- -0.30833 -0.29305 -0.21601 Alpha virt. eigenvalues -- 0.04275 0.08309 0.09020 0.11446 0.12860 Alpha virt. eigenvalues -- 0.14077 0.15901 0.16343 0.16780 0.17897 Alpha virt. eigenvalues -- 0.18544 0.20062 0.22165 0.23372 0.25205 Alpha virt. eigenvalues -- 0.27670 0.36762 0.40232 0.41024 0.42397 Alpha virt. eigenvalues -- 0.48463 0.50838 0.53908 0.55661 0.56357 Alpha virt. eigenvalues -- 0.59169 0.61311 0.64941 0.66772 0.68493 Alpha virt. eigenvalues -- 0.72148 0.72848 0.77392 0.80263 0.85226 Alpha virt. eigenvalues -- 0.86045 0.86630 0.87705 0.88484 0.89989 Alpha virt. eigenvalues -- 0.91725 0.94346 0.95794 0.96444 0.97121 Alpha virt. eigenvalues -- 0.98806 1.01967 1.02263 1.08941 1.11342 Alpha virt. eigenvalues -- 1.12338 1.30864 1.43119 1.45059 1.49170 Alpha virt. eigenvalues -- 1.61717 1.65630 1.68443 1.69436 1.79228 Alpha virt. eigenvalues -- 1.86142 1.91305 1.93275 1.97317 1.97572 Alpha virt. eigenvalues -- 2.02370 2.05618 2.11235 2.20031 2.21427 Alpha virt. eigenvalues -- 2.28641 2.31745 2.32478 2.36613 2.39668 Alpha virt. eigenvalues -- 2.39779 2.57141 2.61998 2.65970 2.73146 Alpha virt. eigenvalues -- 3.92702 4.13756 4.20508 4.32172 4.49946 Alpha virt. eigenvalues -- 4.51873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.685395 0.265061 -0.048221 -0.020468 -0.048221 0.265061 2 C 0.265061 5.214234 0.357778 -0.047115 -0.009832 -0.017766 3 C -0.048221 0.357778 5.015833 0.387573 -0.040172 -0.009833 4 C -0.020468 -0.047115 0.387573 4.997894 0.387573 -0.047115 5 C -0.048221 -0.009832 -0.040172 0.387573 5.015832 0.357778 6 C 0.265061 -0.017766 -0.009833 -0.047115 0.357778 5.214234 7 H -0.047334 0.359677 -0.045088 -0.005388 -0.000666 -0.004574 8 H -0.039502 0.368357 -0.027429 0.004389 -0.000009 0.002735 9 H 0.005605 -0.033861 0.364561 -0.035943 0.004770 0.000103 10 H 0.003902 -0.044336 0.374293 -0.037499 -0.005037 -0.001079 11 H 0.000102 -0.005994 -0.042118 0.372187 -0.042118 -0.005994 12 H -0.000192 0.004903 -0.032924 0.376305 -0.032924 0.004903 13 H 0.005605 0.000103 0.004770 -0.035943 0.364561 -0.033861 14 H 0.003902 -0.001079 -0.005037 -0.037499 0.374293 -0.044336 15 H -0.039502 0.002735 -0.000009 0.004389 -0.027429 0.368357 16 H -0.047334 -0.004574 -0.000666 -0.005388 -0.045087 0.359677 7 8 9 10 11 12 1 S -0.047334 -0.039502 0.005605 0.003902 0.000102 -0.000192 2 C 0.359677 0.368357 -0.033861 -0.044336 -0.005994 0.004903 3 C -0.045088 -0.027429 0.364561 0.374293 -0.042118 -0.032924 4 C -0.005388 0.004389 -0.035943 -0.037499 0.372187 0.376305 5 C -0.000666 -0.000009 0.004770 -0.005037 -0.042118 -0.032924 6 C -0.004574 0.002735 0.000103 -0.001079 -0.005994 0.004903 7 H 0.598029 -0.032061 -0.002357 0.005737 0.005638 -0.000090 8 H -0.032061 0.562915 -0.003535 -0.003304 -0.000037 -0.000138 9 H -0.002357 -0.003535 0.599045 -0.034218 -0.003686 -0.003261 10 H 0.005737 -0.003304 -0.034218 0.584792 0.005825 -0.003784 11 H 0.005638 -0.000037 -0.003686 0.005825 0.612223 -0.035227 12 H -0.000090 -0.000138 -0.003261 -0.003784 -0.035227 0.582425 13 H 0.000011 0.000009 -0.000117 -0.000041 -0.003686 -0.003261 14 H 0.000178 -0.000023 -0.000041 0.005091 0.005825 -0.003784 15 H -0.000061 -0.000068 0.000009 -0.000023 -0.000037 -0.000138 16 H 0.005392 -0.000061 0.000011 0.000178 0.005638 -0.000090 13 14 15 16 1 S 0.005605 0.003902 -0.039502 -0.047334 2 C 0.000103 -0.001079 0.002735 -0.004574 3 C 0.004770 -0.005037 -0.000009 -0.000666 4 C -0.035943 -0.037499 0.004389 -0.005388 5 C 0.364561 0.374293 -0.027429 -0.045087 6 C -0.033861 -0.044336 0.368357 0.359677 7 H 0.000011 0.000178 -0.000061 0.005392 8 H 0.000009 -0.000023 -0.000068 -0.000061 9 H -0.000117 -0.000041 0.000009 0.000011 10 H -0.000041 0.005091 -0.000023 0.000178 11 H -0.003686 0.005825 -0.000037 0.005638 12 H -0.003261 -0.003784 -0.000138 -0.000090 13 H 0.599045 -0.034218 -0.003535 -0.002357 14 H -0.034218 0.584792 -0.003304 0.005737 15 H -0.003535 -0.003304 0.562915 -0.032061 16 H -0.002357 0.005737 -0.032061 0.598029 Mulliken atomic charges: 1 1 S 0.056141 2 C -0.408291 3 C -0.253310 4 C -0.257953 5 C -0.253310 6 C -0.408291 7 H 0.162956 8 H 0.167764 9 H 0.142915 10 H 0.149504 11 H 0.131458 12 H 0.147277 13 H 0.142915 14 H 0.149504 15 H 0.167764 16 H 0.162957 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.056141 2 C -0.077571 3 C 0.039108 4 C 0.020783 5 C 0.039109 6 C -0.077571 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.196766 2 C 0.173808 3 C 0.082354 4 C 0.117810 5 C 0.082354 6 C 0.173808 7 H -0.060992 8 H -0.025316 9 H -0.053980 10 H -0.031281 11 H -0.049241 12 H -0.040990 13 H -0.053980 14 H -0.031281 15 H -0.025316 16 H -0.060992 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.196766 2 C 0.087500 3 C -0.002907 4 C 0.027579 5 C -0.002907 6 C 0.087501 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 709.9638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1506 Y= 0.0000 Z= 0.6498 Tot= 2.2466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0230 YY= -41.7929 ZZ= -46.1403 XY= 0.0000 XZ= -0.4211 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3709 YY= 3.8592 ZZ= -0.4882 XY= 0.0000 XZ= -0.4211 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3965 YYY= 0.0000 ZZZ= 2.3618 XYY= -3.4085 XXY= 0.0000 XXZ= -1.3433 XZZ= 2.2445 YZZ= 0.0000 YYZ= -0.2366 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -494.3798 YYYY= -374.6863 ZZZZ= -105.7560 XXXY= 0.0001 XXXZ= 1.7687 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.9272 ZZZY= 0.0000 XXYY= -137.4678 XXZZ= -101.9415 YYZZ= -82.8316 XXYZ= 0.0000 YYXZ= 2.4729 ZZXY= 0.0000 N-N= 3.099562624440D+02 E-N=-2.020308251446D+03 KE= 5.914268259052D+02 Exact polarizability: 70.747 0.000 73.107 1.928 0.000 55.848 Approx polarizability: 96.382 0.000 103.448 4.930 0.000 86.357 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000439804 -0.000000467 0.000185680 2 6 0.000320530 0.000481953 0.000023620 3 6 0.000153220 -0.000140207 -0.000072505 4 6 0.000205059 0.000000636 0.000086274 5 6 0.000153191 0.000139657 -0.000072711 6 6 0.000320054 -0.000481484 0.000023688 7 1 -0.000058341 -0.000121394 -0.000027587 8 1 -0.000042311 0.000101978 -0.000029296 9 1 -0.000155917 -0.000168746 -0.000055936 10 1 0.000018026 0.000062555 0.000007586 11 1 0.000103011 -0.000000003 -0.000108153 12 1 -0.000338188 -0.000000105 0.000144709 13 1 -0.000156010 0.000168743 -0.000055952 14 1 0.000018063 -0.000062547 0.000007571 15 1 -0.000042317 -0.000101931 -0.000029380 16 1 -0.000058265 0.000121362 -0.000027609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481953 RMS 0.000169951 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. 114 basis functions, 232 primitive gaussians, 114 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.9562624440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 309.9562624609 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) = -594.753205055 A.U. after 9 cycles Convg = 0.4173D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 114 NOA= 28 NOB= 28 NVA= 86 NVB= 86 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. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85958 -10.21206 -10.20695 -10.19029 -10.18593 Alpha occ. eigenvalues -- -10.18484 -7.92098 -5.88603 -5.88260 -5.87551 Alpha occ. eigenvalues -- -0.83061 -0.75297 -0.74480 -0.61771 -0.61535 Alpha occ. eigenvalues -- -0.55169 -0.47423 -0.44951 -0.44359 -0.41775 Alpha occ. eigenvalues -- -0.39405 -0.38468 -0.35489 -0.35236 -0.33225 Alpha occ. eigenvalues -- -0.30940 -0.29186 -0.21366 Alpha virt. eigenvalues -- 0.04535 0.08207 0.09063 0.11320 0.12725 Alpha virt. eigenvalues -- 0.13931 0.15964 0.16158 0.16543 0.17748 Alpha virt. eigenvalues -- 0.18020 0.19885 0.21976 0.23279 0.25045 Alpha virt. eigenvalues -- 0.27392 0.37217 0.40538 0.41363 0.42556 Alpha virt. eigenvalues -- 0.48428 0.50737 0.53889 0.55437 0.56119 Alpha virt. eigenvalues -- 0.59096 0.61287 0.64697 0.66702 0.68375 Alpha virt. eigenvalues -- 0.71940 0.72723 0.77354 0.80084 0.85196 Alpha virt. eigenvalues -- 0.85980 0.86627 0.87696 0.88166 0.89981 Alpha virt. eigenvalues -- 0.91554 0.94164 0.95785 0.96140 0.97140 Alpha virt. eigenvalues -- 0.98759 1.01813 1.02459 1.08838 1.11301 Alpha virt. eigenvalues -- 1.12353 1.30804 1.43089 1.44885 1.49014 Alpha virt. eigenvalues -- 1.61642 1.65414 1.68291 1.69321 1.79035 Alpha virt. eigenvalues -- 1.85985 1.91217 1.93041 1.97179 1.97504 Alpha virt. eigenvalues -- 2.02310 2.05443 2.11124 2.20015 2.21311 Alpha virt. eigenvalues -- 2.28565 2.31672 2.32432 2.36384 2.39329 Alpha virt. eigenvalues -- 2.39717 2.56963 2.61751 2.65833 2.72890 Alpha virt. eigenvalues -- 3.92904 4.13591 4.20489 4.32122 4.49804 Alpha virt. eigenvalues -- 4.51583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.665184 0.265643 -0.048022 -0.020940 -0.047801 0.265268 2 C 0.265643 5.215232 0.357612 -0.047261 -0.009744 -0.017071 3 C -0.048022 0.357612 5.022390 0.387605 -0.040248 -0.009911 4 C -0.020940 -0.047261 0.387605 5.003134 0.387582 -0.047209 5 C -0.047801 -0.009744 -0.040248 0.387582 5.012888 0.358875 6 C 0.265268 -0.017071 -0.009911 -0.047209 0.358875 5.210933 7 H -0.046687 0.358842 -0.046394 -0.005706 -0.000644 -0.004621 8 H -0.039420 0.367674 -0.027936 0.004426 -0.000013 0.002776 9 H 0.005660 -0.034348 0.359550 -0.037180 0.004855 0.000104 10 H 0.004323 -0.043717 0.373156 -0.037592 -0.004860 -0.001101 11 H 0.000069 -0.005963 -0.042423 0.371148 -0.041501 -0.005763 12 H -0.000186 0.004959 -0.033763 0.374020 -0.033085 0.004919 13 H 0.005594 0.000118 0.004811 -0.036438 0.364941 -0.033177 14 H 0.003938 -0.001086 -0.005178 -0.038138 0.374667 -0.043653 15 H -0.038592 0.002709 0.000000 0.004353 -0.026929 0.371123 16 H -0.046535 -0.004839 -0.000632 -0.005680 -0.045280 0.360085 7 8 9 10 11 12 1 S -0.046687 -0.039420 0.005660 0.004323 0.000069 -0.000186 2 C 0.358842 0.367674 -0.034348 -0.043717 -0.005963 0.004959 3 C -0.046394 -0.027936 0.359550 0.373156 -0.042423 -0.033763 4 C -0.005706 0.004426 -0.037180 -0.037592 0.371148 0.374020 5 C -0.000644 -0.000013 0.004855 -0.004860 -0.041501 -0.033085 6 C -0.004621 0.002776 0.000104 -0.001101 -0.005763 0.004919 7 H 0.602597 -0.032929 -0.002208 0.005830 0.005695 -0.000091 8 H -0.032929 0.569710 -0.003576 -0.003394 -0.000038 -0.000143 9 H -0.002208 -0.003576 0.621616 -0.035622 -0.003732 -0.003314 10 H 0.005830 -0.003394 -0.035622 0.588434 0.005903 -0.003861 11 H 0.005695 -0.000038 -0.003732 0.005903 0.616187 -0.036436 12 H -0.000091 -0.000143 -0.003314 -0.003861 -0.036436 0.596674 13 H 0.000013 0.000009 -0.000118 -0.000038 -0.003690 -0.003267 14 H 0.000178 -0.000024 -0.000039 0.005093 0.005843 -0.003802 15 H -0.000062 -0.000067 0.000009 -0.000024 -0.000040 -0.000136 16 H 0.005447 -0.000064 0.000015 0.000181 0.005657 -0.000088 13 14 15 16 1 S 0.005594 0.003938 -0.038592 -0.046535 2 C 0.000118 -0.001086 0.002709 -0.004839 3 C 0.004811 -0.005178 0.000000 -0.000632 4 C -0.036438 -0.038138 0.004353 -0.005680 5 C 0.364941 0.374667 -0.026929 -0.045280 6 C -0.033177 -0.043653 0.371123 0.360085 7 H 0.000013 0.000178 -0.000062 0.005447 8 H 0.000009 -0.000024 -0.000067 -0.000064 9 H -0.000118 -0.000039 0.000009 0.000015 10 H -0.000038 0.005093 -0.000024 0.000181 11 H -0.003690 0.005843 -0.000040 0.005657 12 H -0.003267 -0.003802 -0.000136 -0.000088 13 H 0.595161 -0.033825 -0.003489 -0.002312 14 H -0.033825 0.582855 -0.003255 0.005677 15 H -0.003489 -0.003255 0.544425 -0.030670 16 H -0.002312 0.005677 -0.030670 0.593915 Mulliken atomic charges: 1 1 S 0.072504 2 C -0.408759 3 C -0.250616 4 C -0.256124 5 C -0.253702 6 C -0.411578 7 H 0.160738 8 H 0.163009 9 H 0.128327 10 H 0.147289 11 H 0.129084 12 H 0.137601 13 H 0.145708 14 H 0.150751 15 H 0.180643 16 H 0.165123 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.072504 2 C -0.085011 3 C 0.025000 4 C 0.010562 5 C 0.042757 6 C -0.065811 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.180629 2 C 0.169255 3 C 0.089225 4 C 0.120815 5 C 0.081946 6 C 0.169131 7 H -0.063509 8 H -0.029383 9 H -0.068669 10 H -0.033907 11 H -0.051715 12 H -0.049847 13 H -0.051491 14 H -0.030034 15 H -0.013034 16 H -0.058153 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.180629 2 C 0.076362 3 C -0.013350 4 C 0.019253 5 C 0.000420 6 C 0.097944 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 710.0602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8106 Y= -0.3513 Z= 0.6406 Tot= 1.9524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1110 YY= -41.8329 ZZ= -46.1420 XY= -0.0439 XZ= -0.4006 YZ= -0.0140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4157 YY= 3.8624 ZZ= -0.4467 XY= -0.0439 XZ= -0.4006 YZ= -0.0140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1580 YYY= -2.1530 ZZZ= 2.3384 XYY= -4.1208 XXY= -0.7988 XXZ= -1.3418 XZZ= 1.9660 YZZ= -0.2774 YYZ= -0.2780 XYZ= -0.0221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.7428 YYYY= -374.9246 ZZZZ= -105.7857 XXXY= -0.3593 XXXZ= 2.0327 YYYX= -0.4552 YYYZ= -0.1000 ZZZX= -2.9159 ZZZY= -0.0526 XXYY= -137.8783 XXZZ= -101.9705 YYZZ= -82.8611 XXYZ= 0.0115 YYXZ= 2.4545 ZZXY= -0.0337 N-N= 3.099562624609D+02 E-N=-2.020287337959D+03 KE= 5.914283088218D+02 Exact polarizability: 70.817 0.023 73.132 1.898 0.002 55.877 Approx polarizability: 96.524 0.065 103.505 4.896 0.014 86.401 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000047630 0.000370576 -0.000012782 2 6 -0.000154398 -0.000416210 -0.000114124 3 6 -0.000008034 -0.000114442 0.000133229 4 6 0.000003310 -0.000164757 -0.000013749 5 6 -0.000041566 -0.000036290 -0.000105523 6 6 0.000267269 -0.000467341 0.000155689 7 1 0.000157100 0.000010395 0.000120656 8 1 -0.000083517 0.000208891 -0.000046941 9 1 0.000243589 0.000263142 0.000067919 10 1 -0.000065694 -0.000057969 -0.000079117 11 1 0.000010289 0.000039360 -0.000001689 12 1 -0.000008462 -0.000012220 -0.000003441 13 1 -0.000220929 0.000250620 -0.000106162 14 1 0.000060227 -0.000082035 0.000055253 15 1 0.000066705 0.000197176 0.000065851 16 1 -0.000178260 0.000011104 -0.000115068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467341 RMS 0.000158552 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. 114 basis functions, 232 primitive gaussians, 114 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.9562624440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 309.9562624272 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) = -594.753205054 A.U. after 9 cycles Convg = 0.4175D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 114 NOA= 28 NOB= 28 NVA= 86 NVB= 86 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. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85958 -10.21206 -10.20695 -10.19029 -10.18593 Alpha occ. eigenvalues -- -10.18484 -7.92098 -5.88603 -5.88260 -5.87551 Alpha occ. eigenvalues -- -0.83061 -0.75297 -0.74480 -0.61771 -0.61535 Alpha occ. eigenvalues -- -0.55169 -0.47423 -0.44951 -0.44359 -0.41775 Alpha occ. eigenvalues -- -0.39405 -0.38468 -0.35489 -0.35236 -0.33225 Alpha occ. eigenvalues -- -0.30940 -0.29186 -0.21366 Alpha virt. eigenvalues -- 0.04535 0.08207 0.09063 0.11320 0.12725 Alpha virt. eigenvalues -- 0.13931 0.15964 0.16158 0.16543 0.17748 Alpha virt. eigenvalues -- 0.18020 0.19885 0.21976 0.23279 0.25045 Alpha virt. eigenvalues -- 0.27392 0.37217 0.40538 0.41363 0.42556 Alpha virt. eigenvalues -- 0.48428 0.50737 0.53889 0.55437 0.56119 Alpha virt. eigenvalues -- 0.59096 0.61287 0.64697 0.66702 0.68375 Alpha virt. eigenvalues -- 0.71940 0.72723 0.77354 0.80084 0.85196 Alpha virt. eigenvalues -- 0.85980 0.86627 0.87696 0.88166 0.89981 Alpha virt. eigenvalues -- 0.91554 0.94164 0.95785 0.96140 0.97140 Alpha virt. eigenvalues -- 0.98759 1.01813 1.02459 1.08838 1.11301 Alpha virt. eigenvalues -- 1.12353 1.30804 1.43089 1.44885 1.49014 Alpha virt. eigenvalues -- 1.61642 1.65414 1.68291 1.69321 1.79035 Alpha virt. eigenvalues -- 1.85985 1.91217 1.93041 1.97179 1.97504 Alpha virt. eigenvalues -- 2.02310 2.05443 2.11124 2.20015 2.21311 Alpha virt. eigenvalues -- 2.28565 2.31672 2.32432 2.36384 2.39329 Alpha virt. eigenvalues -- 2.39717 2.56963 2.61751 2.65833 2.72890 Alpha virt. eigenvalues -- 3.92904 4.13591 4.20489 4.32122 4.49804 Alpha virt. eigenvalues -- 4.51583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.665184 0.265268 -0.047801 -0.020940 -0.048022 0.265642 2 C 0.265268 5.210933 0.358875 -0.047209 -0.009911 -0.017071 3 C -0.047801 0.358875 5.012888 0.387582 -0.040248 -0.009744 4 C -0.020940 -0.047209 0.387582 5.003134 0.387605 -0.047261 5 C -0.048022 -0.009911 -0.040248 0.387605 5.022389 0.357612 6 C 0.265642 -0.017071 -0.009744 -0.047261 0.357612 5.215232 7 H -0.046535 0.360085 -0.045280 -0.005680 -0.000632 -0.004839 8 H -0.038592 0.371123 -0.026929 0.004353 0.000000 0.002709 9 H 0.005594 -0.033177 0.364941 -0.036438 0.004811 0.000118 10 H 0.003938 -0.043653 0.374667 -0.038138 -0.005178 -0.001086 11 H 0.000069 -0.005763 -0.041501 0.371148 -0.042423 -0.005963 12 H -0.000186 0.004919 -0.033085 0.374020 -0.033763 0.004959 13 H 0.005660 0.000104 0.004855 -0.037180 0.359551 -0.034348 14 H 0.004323 -0.001101 -0.004860 -0.037592 0.373156 -0.043717 15 H -0.039419 0.002776 -0.000013 0.004426 -0.027936 0.367674 16 H -0.046687 -0.004621 -0.000644 -0.005706 -0.046394 0.358842 7 8 9 10 11 12 1 S -0.046535 -0.038592 0.005594 0.003938 0.000069 -0.000186 2 C 0.360085 0.371123 -0.033177 -0.043653 -0.005763 0.004919 3 C -0.045280 -0.026929 0.364941 0.374667 -0.041501 -0.033085 4 C -0.005680 0.004353 -0.036438 -0.038138 0.371148 0.374020 5 C -0.000632 0.000000 0.004811 -0.005178 -0.042423 -0.033763 6 C -0.004839 0.002709 0.000118 -0.001086 -0.005963 0.004959 7 H 0.593916 -0.030670 -0.002312 0.005677 0.005657 -0.000088 8 H -0.030670 0.544426 -0.003489 -0.003255 -0.000040 -0.000136 9 H -0.002312 -0.003489 0.595161 -0.033825 -0.003690 -0.003267 10 H 0.005677 -0.003255 -0.033825 0.582855 0.005843 -0.003802 11 H 0.005657 -0.000040 -0.003690 0.005843 0.616187 -0.036436 12 H -0.000088 -0.000136 -0.003267 -0.003802 -0.036436 0.596674 13 H 0.000015 0.000009 -0.000118 -0.000039 -0.003732 -0.003314 14 H 0.000181 -0.000024 -0.000038 0.005093 0.005903 -0.003861 15 H -0.000064 -0.000067 0.000009 -0.000024 -0.000038 -0.000143 16 H 0.005447 -0.000062 0.000013 0.000178 0.005695 -0.000091 13 14 15 16 1 S 0.005660 0.004323 -0.039419 -0.046687 2 C 0.000104 -0.001101 0.002776 -0.004621 3 C 0.004855 -0.004860 -0.000013 -0.000644 4 C -0.037180 -0.037592 0.004426 -0.005706 5 C 0.359551 0.373156 -0.027936 -0.046394 6 C -0.034348 -0.043717 0.367674 0.358842 7 H 0.000015 0.000181 -0.000064 0.005447 8 H 0.000009 -0.000024 -0.000067 -0.000062 9 H -0.000118 -0.000038 0.000009 0.000013 10 H -0.000039 0.005093 -0.000024 0.000178 11 H -0.003732 0.005903 -0.000038 0.005695 12 H -0.003314 -0.003861 -0.000143 -0.000091 13 H 0.621616 -0.035622 -0.003576 -0.002208 14 H -0.035622 0.588434 -0.003394 0.005830 15 H -0.003576 -0.003394 0.569710 -0.032929 16 H -0.002208 0.005830 -0.032929 0.602597 Mulliken atomic charges: 1 1 S 0.072504 2 C -0.411578 3 C -0.253702 4 C -0.256124 5 C -0.250616 6 C -0.408759 7 H 0.165123 8 H 0.180643 9 H 0.145708 10 H 0.150751 11 H 0.129084 12 H 0.137601 13 H 0.128327 14 H 0.147289 15 H 0.163009 16 H 0.160738 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.072504 2 C -0.065811 3 C 0.042756 4 C 0.010562 5 C 0.025001 6 C -0.085011 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.180629 2 C 0.169131 3 C 0.081946 4 C 0.120815 5 C 0.089225 6 C 0.169255 7 H -0.058153 8 H -0.013034 9 H -0.051491 10 H -0.030034 11 H -0.051715 12 H -0.049847 13 H -0.068669 14 H -0.033907 15 H -0.029383 16 H -0.063509 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.180629 2 C 0.097943 3 C 0.000421 4 C 0.019252 5 C -0.013350 6 C 0.076363 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 710.0602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8106 Y= 0.3513 Z= 0.6406 Tot= 1.9524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1110 YY= -41.8329 ZZ= -46.1420 XY= 0.0439 XZ= -0.4006 YZ= 0.0140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4157 YY= 3.8624 ZZ= -0.4467 XY= 0.0439 XZ= -0.4006 YZ= 0.0140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1580 YYY= 2.1530 ZZZ= 2.3384 XYY= -4.1208 XXY= 0.7988 XXZ= -1.3418 XZZ= 1.9660 YZZ= 0.2774 YYZ= -0.2780 XYZ= 0.0221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.7428 YYYY= -374.9246 ZZZZ= -105.7857 XXXY= 0.3594 XXXZ= 2.0327 YYYX= 0.4553 YYYZ= 0.1000 ZZZX= -2.9159 ZZZY= 0.0526 XXYY= -137.8783 XXZZ= -101.9705 YYZZ= -82.8611 XXYZ= -0.0115 YYXZ= 2.4545 ZZXY= 0.0337 N-N= 3.099562624272D+02 E-N=-2.020287337897D+03 KE= 5.914283088022D+02 Exact polarizability: 70.817 -0.023 73.132 1.898 -0.002 55.877 Approx polarizability: 96.524 -0.065 103.505 4.896 -0.014 86.401 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000047627 -0.000371510 -0.000012781 2 6 0.000267746 0.000467809 0.000155621 3 6 -0.000041537 0.000035741 -0.000105318 4 6 0.000003310 0.000166028 -0.000013749 5 6 -0.000008062 0.000113890 0.000133024 6 6 -0.000154878 0.000416681 -0.000114056 7 1 -0.000178338 -0.000011136 -0.000115047 8 1 0.000066710 -0.000197129 0.000065936 9 1 -0.000220836 -0.000250624 -0.000106147 10 1 0.000060190 0.000082042 0.000055267 11 1 0.000010289 -0.000039366 -0.000001689 12 1 -0.000008463 0.000012012 -0.000003441 13 1 0.000243498 -0.000263145 0.000067902 14 1 -0.000065657 0.000057977 -0.000079131 15 1 -0.000083521 -0.000208844 -0.000047025 16 1 0.000157176 -0.000010427 0.000120633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467809 RMS 0.000158681 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. 114 basis functions, 232 primitive gaussians, 114 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.9562624440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 309.9562624440 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) = -594.752697990 A.U. after 9 cycles Convg = 0.6581D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 114 NOA= 28 NOB= 28 NVA= 86 NVB= 86 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. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85958 -10.21013 -10.21013 -10.18706 -10.18704 Alpha occ. eigenvalues -- -10.18626 -7.92096 -5.88602 -5.88258 -5.87547 Alpha occ. eigenvalues -- -0.83064 -0.75312 -0.74490 -0.61773 -0.61553 Alpha occ. eigenvalues -- -0.55197 -0.47420 -0.44933 -0.44383 -0.41847 Alpha occ. eigenvalues -- -0.39416 -0.38478 -0.35467 -0.35248 -0.33231 Alpha occ. eigenvalues -- -0.30948 -0.29179 -0.21364 Alpha virt. eigenvalues -- 0.04556 0.08150 0.09087 0.11289 0.12667 Alpha virt. eigenvalues -- 0.13935 0.15956 0.16120 0.16372 0.17865 Alpha virt. eigenvalues -- 0.18097 0.19769 0.21981 0.23307 0.25007 Alpha virt. eigenvalues -- 0.27398 0.37275 0.40566 0.41325 0.42648 Alpha virt. eigenvalues -- 0.48395 0.50742 0.53911 0.55440 0.56156 Alpha virt. eigenvalues -- 0.59099 0.61177 0.64683 0.66703 0.68363 Alpha virt. eigenvalues -- 0.71979 0.72687 0.77306 0.80091 0.85200 Alpha virt. eigenvalues -- 0.86004 0.86481 0.87770 0.88148 0.89817 Alpha virt. eigenvalues -- 0.91508 0.94276 0.95744 0.96113 0.97172 Alpha virt. eigenvalues -- 0.98760 1.01813 1.02387 1.08825 1.11313 Alpha virt. eigenvalues -- 1.12344 1.30794 1.43066 1.44881 1.49023 Alpha virt. eigenvalues -- 1.61630 1.65422 1.68261 1.69294 1.79036 Alpha virt. eigenvalues -- 1.85967 1.91207 1.93041 1.97231 1.97437 Alpha virt. eigenvalues -- 2.02294 2.05430 2.11091 2.19984 2.21279 Alpha virt. eigenvalues -- 2.28559 2.31682 2.32380 2.36412 2.39339 Alpha virt. eigenvalues -- 2.39667 2.56977 2.61750 2.65832 2.72891 Alpha virt. eigenvalues -- 3.92902 4.13599 4.20461 4.32077 4.49834 Alpha virt. eigenvalues -- 4.51569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.658430 0.265763 -0.046856 -0.020675 -0.046856 0.265763 2 C 0.265763 5.215282 0.357647 -0.047445 -0.009939 -0.016909 3 C -0.046856 0.357647 5.015995 0.387748 -0.040015 -0.009939 4 C -0.020675 -0.047445 0.387748 5.004471 0.387748 -0.047445 5 C -0.046856 -0.009939 -0.040015 0.387748 5.015994 0.357647 6 C 0.265763 -0.016909 -0.009939 -0.047445 0.357647 5.215282 7 H -0.047655 0.357043 -0.046518 -0.005896 -0.000631 -0.004818 8 H -0.038772 0.370197 -0.027132 0.004386 -0.000014 0.002747 9 H 0.005573 -0.034187 0.361780 -0.037139 0.004831 0.000124 10 H 0.003904 -0.043064 0.376104 -0.037335 -0.004851 -0.001077 11 H 0.000067 -0.006040 -0.042517 0.368353 -0.042517 -0.006040 12 H -0.000188 0.004926 -0.033046 0.375001 -0.033045 0.004926 13 H 0.005573 0.000124 0.004831 -0.037140 0.361780 -0.034187 14 H 0.003904 -0.001077 -0.004851 -0.037335 0.376104 -0.043064 15 H -0.038772 0.002747 -0.000014 0.004386 -0.027132 0.370197 16 H -0.047655 -0.004818 -0.000631 -0.005896 -0.046517 0.357043 7 8 9 10 11 12 1 S -0.047655 -0.038772 0.005573 0.003904 0.000067 -0.000188 2 C 0.357043 0.370197 -0.034187 -0.043064 -0.006040 0.004926 3 C -0.046518 -0.027132 0.361780 0.376104 -0.042517 -0.033046 4 C -0.005896 0.004386 -0.037139 -0.037335 0.368353 0.375001 5 C -0.000631 -0.000014 0.004831 -0.004851 -0.042517 -0.033045 6 C -0.004818 0.002747 0.000124 -0.001077 -0.006040 0.004926 7 H 0.611626 -0.032507 -0.002249 0.005748 0.005891 -0.000094 8 H -0.032507 0.554124 -0.003531 -0.003307 -0.000043 -0.000138 9 H -0.002249 -0.003531 0.611225 -0.034013 -0.003712 -0.003297 10 H 0.005748 -0.003307 -0.034013 0.573090 0.005868 -0.003803 11 H 0.005891 -0.000043 -0.003712 0.005868 0.629399 -0.037066 12 H -0.000094 -0.000138 -0.003297 -0.003803 -0.037066 0.592219 13 H 0.000015 0.000009 -0.000120 -0.000036 -0.003712 -0.003297 14 H 0.000179 -0.000024 -0.000036 0.004917 0.005868 -0.003803 15 H -0.000067 -0.000066 0.000009 -0.000024 -0.000043 -0.000138 16 H 0.005637 -0.000067 0.000015 0.000179 0.005891 -0.000094 13 14 15 16 1 S 0.005573 0.003904 -0.038772 -0.047655 2 C 0.000124 -0.001077 0.002747 -0.004818 3 C 0.004831 -0.004851 -0.000014 -0.000631 4 C -0.037140 -0.037335 0.004386 -0.005896 5 C 0.361780 0.376104 -0.027132 -0.046517 6 C -0.034187 -0.043064 0.370197 0.357043 7 H 0.000015 0.000179 -0.000067 0.005637 8 H 0.000009 -0.000024 -0.000066 -0.000067 9 H -0.000120 -0.000036 0.000009 0.000015 10 H -0.000036 0.004917 -0.000024 0.000179 11 H -0.003712 0.005868 -0.000043 0.005891 12 H -0.003297 -0.003803 -0.000138 -0.000094 13 H 0.611225 -0.034013 -0.003531 -0.002249 14 H -0.034013 0.573090 -0.003307 0.005748 15 H -0.003531 -0.003307 0.554124 -0.032507 16 H -0.002249 0.005748 -0.032507 0.611626 Mulliken atomic charges: 1 1 S 0.078451 2 C -0.410248 3 C -0.252586 4 C -0.255789 5 C -0.252586 6 C -0.410248 7 H 0.154297 8 H 0.174136 9 H 0.134727 10 H 0.157699 11 H 0.120352 12 H 0.140935 13 H 0.134727 14 H 0.157699 15 H 0.174136 16 H 0.154297 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.078451 2 C -0.081815 3 C 0.039839 4 C 0.005499 5 C 0.039840 6 C -0.081815 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.175887 2 C 0.170879 3 C 0.083497 4 C 0.122985 5 C 0.083497 6 C 0.170880 7 H -0.068370 8 H -0.019788 9 H -0.061371 10 H -0.025353 11 H -0.058444 12 H -0.047643 13 H -0.061370 14 H -0.025353 15 H -0.019788 16 H -0.068370 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.175887 2 C 0.082721 3 C -0.003227 4 C 0.016898 5 C -0.003227 6 C 0.082722 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 710.0623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8015 Y= 0.0000 Z= 0.3721 Tot= 1.8395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0714 YY= -41.8386 ZZ= -46.1787 XY= 0.0000 XZ= -0.4671 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3751 YY= 3.8576 ZZ= -0.4825 XY= 0.0000 XZ= -0.4671 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0904 YYY= 0.0000 ZZZ= 1.4905 XYY= -4.1617 XXY= 0.0000 XXZ= -1.8506 XZZ= 1.9926 YZZ= 0.0000 YYZ= -0.7727 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.2165 YYYY= -374.9098 ZZZZ= -106.0109 XXXY= 0.0001 XXXZ= 1.7212 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -3.1845 ZZZY= 0.0000 XXYY= -137.8831 XXZZ= -102.0052 YYZZ= -82.9326 XXYZ= 0.0000 YYXZ= 2.3461 ZZXY= 0.0000 N-N= 3.099562624440D+02 E-N=-2.020282558026D+03 KE= 5.914288262826D+02 Exact polarizability: 70.783 0.000 73.129 1.926 0.000 55.928 Approx polarizability: 96.482 0.000 103.507 4.943 0.000 86.485 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000185586 -0.000000467 0.000264662 2 6 -0.000000159 -0.000117321 -0.000241499 3 6 -0.000037477 -0.000053347 -0.000210018 4 6 0.000006540 0.000000636 -0.000331551 5 6 -0.000037505 0.000052796 -0.000210222 6 6 -0.000000637 0.000117789 -0.000241431 7 1 0.000091470 0.000036823 0.000300009 8 1 0.000018566 -0.000053488 -0.000105888 9 1 0.000040330 0.000057646 -0.000106645 10 1 0.000031713 0.000030464 0.000249395 11 1 0.000009647 -0.000000003 0.000352638 12 1 -0.000118997 -0.000000104 -0.000056181 13 1 0.000040238 -0.000057649 -0.000106662 14 1 0.000031750 -0.000030457 0.000249381 15 1 0.000018561 0.000053535 -0.000105973 16 1 0.000091547 -0.000036854 0.000299987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352638 RMS 0.000143355 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. 114 basis functions, 232 primitive gaussians, 114 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.9562624440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 309.9562624440 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) = -594.753650514 A.U. after 9 cycles Convg = 0.6502D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 114 NOA= 28 NOB= 28 NVA= 86 NVB= 86 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. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85958 -10.20888 -10.20887 -10.18811 -10.18811 Alpha occ. eigenvalues -- -10.18556 -7.92100 -5.88603 -5.88262 -5.87555 Alpha occ. eigenvalues -- -0.83045 -0.75290 -0.74465 -0.61758 -0.61521 Alpha occ. eigenvalues -- -0.55149 -0.47407 -0.44892 -0.44401 -0.41700 Alpha occ. eigenvalues -- -0.39402 -0.38460 -0.35483 -0.35232 -0.33250 Alpha occ. eigenvalues -- -0.30942 -0.29199 -0.21368 Alpha virt. eigenvalues -- 0.04520 0.08301 0.09054 0.11392 0.12730 Alpha virt. eigenvalues -- 0.14013 0.16108 0.16155 0.16632 0.17637 Alpha virt. eigenvalues -- 0.17897 0.19932 0.21958 0.23262 0.25076 Alpha virt. eigenvalues -- 0.27369 0.37155 0.40503 0.41406 0.42468 Alpha virt. eigenvalues -- 0.48463 0.50751 0.53872 0.55425 0.56078 Alpha virt. eigenvalues -- 0.59168 0.61324 0.64713 0.66726 0.68362 Alpha virt. eigenvalues -- 0.71966 0.72684 0.77407 0.80073 0.85249 Alpha virt. eigenvalues -- 0.86039 0.86729 0.87652 0.88109 0.90113 Alpha virt. eigenvalues -- 0.91628 0.94123 0.95759 0.96171 0.97075 Alpha virt. eigenvalues -- 0.98751 1.01828 1.02502 1.08851 1.11293 Alpha virt. eigenvalues -- 1.12350 1.30814 1.43114 1.44891 1.49007 Alpha virt. eigenvalues -- 1.61660 1.65398 1.68352 1.69316 1.79037 Alpha virt. eigenvalues -- 1.86005 1.91243 1.93035 1.97242 1.97451 Alpha virt. eigenvalues -- 2.02321 2.05457 2.11157 2.20070 2.21320 Alpha virt. eigenvalues -- 2.28580 2.31749 2.32405 2.36341 2.39387 Alpha virt. eigenvalues -- 2.39692 2.56960 2.61743 2.65837 2.72880 Alpha virt. eigenvalues -- 3.92906 4.13594 4.20508 4.32169 4.49810 Alpha virt. eigenvalues -- 4.51557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.671858 0.265196 -0.048964 -0.021195 -0.048964 0.265196 2 C 0.265196 5.210769 0.358868 -0.047022 -0.009710 -0.017212 3 C -0.048964 0.358868 5.018982 0.387622 -0.040478 -0.009710 4 C -0.021195 -0.047022 0.387622 5.001586 0.387622 -0.047022 5 C -0.048964 -0.009710 -0.040478 0.387622 5.018982 0.358868 6 C 0.265196 -0.017212 -0.009710 -0.047022 0.358868 5.210769 7 H -0.045575 0.361700 -0.045141 -0.005496 -0.000645 -0.004648 8 H -0.039238 0.368801 -0.027731 0.004394 0.000001 0.002739 9 H 0.005680 -0.033340 0.362958 -0.036488 0.004837 0.000099 10 H 0.004363 -0.044315 0.371536 -0.038395 -0.005197 -0.001110 11 H 0.000068 -0.005689 -0.041408 0.373752 -0.041408 -0.005689 12 H -0.000183 0.004951 -0.033806 0.373030 -0.033806 0.004951 13 H 0.005680 0.000099 0.004837 -0.036488 0.362958 -0.033340 14 H 0.004363 -0.001110 -0.005197 -0.038395 0.371536 -0.044315 15 H -0.039238 0.002739 0.000001 0.004394 -0.027731 0.368801 16 H -0.045575 -0.004648 -0.000645 -0.005496 -0.045141 0.361700 7 8 9 10 11 12 1 S -0.045575 -0.039238 0.005680 0.004363 0.000068 -0.000183 2 C 0.361700 0.368801 -0.033340 -0.044315 -0.005689 0.004951 3 C -0.045141 -0.027731 0.362958 0.371536 -0.041408 -0.033806 4 C -0.005496 0.004394 -0.036488 -0.038395 0.373752 0.373030 5 C -0.000645 0.000001 0.004837 -0.005197 -0.041408 -0.033806 6 C -0.004648 0.002739 0.000099 -0.001110 -0.005689 0.004951 7 H 0.585133 -0.031077 -0.002275 0.005755 0.005468 -0.000085 8 H -0.031077 0.559710 -0.003534 -0.003341 -0.000035 -0.000142 9 H -0.002275 -0.003534 0.605228 -0.035426 -0.003711 -0.003285 10 H 0.005755 -0.003341 -0.035426 0.598463 0.005876 -0.003858 11 H 0.005468 -0.000035 -0.003711 0.005876 0.603242 -0.035803 12 H -0.000085 -0.000142 -0.003285 -0.003858 -0.035803 0.601148 13 H 0.000014 0.000009 -0.000116 -0.000041 -0.003711 -0.003285 14 H 0.000180 -0.000024 -0.000041 0.005273 0.005876 -0.003858 15 H -0.000060 -0.000068 0.000009 -0.000024 -0.000035 -0.000142 16 H 0.005263 -0.000060 0.000014 0.000180 0.005468 -0.000085 13 14 15 16 1 S 0.005680 0.004363 -0.039238 -0.045575 2 C 0.000099 -0.001110 0.002739 -0.004648 3 C 0.004837 -0.005197 0.000001 -0.000645 4 C -0.036488 -0.038395 0.004394 -0.005496 5 C 0.362958 0.371536 -0.027731 -0.045141 6 C -0.033340 -0.044315 0.368801 0.361700 7 H 0.000014 0.000180 -0.000060 0.005263 8 H 0.000009 -0.000024 -0.000068 -0.000060 9 H -0.000116 -0.000041 0.000009 0.000014 10 H -0.000041 0.005273 -0.000024 0.000180 11 H -0.003711 0.005876 -0.000035 0.005468 12 H -0.003285 -0.003858 -0.000142 -0.000085 13 H 0.605228 -0.035426 -0.003534 -0.002275 14 H -0.035426 0.598463 -0.003341 0.005755 15 H -0.003534 -0.003341 0.559710 -0.031077 16 H -0.002275 0.005755 -0.031077 0.585133 Mulliken atomic charges: 1 1 S 0.066528 2 C -0.410079 3 C -0.251725 4 C -0.256404 5 C -0.251725 6 C -0.410079 7 H 0.171490 8 H 0.169597 9 H 0.139392 10 H 0.140263 11 H 0.137741 12 H 0.134259 13 H 0.139393 14 H 0.140263 15 H 0.169597 16 H 0.171490 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.066528 2 C -0.068992 3 C 0.027930 4 C 0.015595 5 C 0.027930 6 C -0.068992 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.185351 2 C 0.167487 3 C 0.087628 4 C 0.118719 5 C 0.087627 6 C 0.167487 7 H -0.053358 8 H -0.022549 9 H -0.058683 10 H -0.038651 11 H -0.045049 12 H -0.052066 13 H -0.058683 14 H -0.038651 15 H -0.022549 16 H -0.053358 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.185351 2 C 0.091579 3 C -0.009706 4 C 0.021604 5 C -0.009706 6 C 0.091580 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 710.0561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8197 Y= 0.0000 Z= 0.9089 Tot= 2.0341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1496 YY= -41.8218 ZZ= -46.1089 XY= 0.0000 XZ= -0.3334 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4561 YY= 3.8716 ZZ= -0.4155 XY= 0.0000 XZ= -0.3334 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2264 YYY= 0.0000 ZZZ= 3.1848 XYY= -4.0786 XXY= 0.0000 XXZ= -0.8335 XZZ= 1.9377 YZZ= 0.0000 YYZ= 0.2164 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.2651 YYYY= -374.8764 ZZZZ= -105.5842 XXXY= 0.0001 XXXZ= 2.3447 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.6453 ZZZY= 0.0000 XXYY= -137.8548 XXZZ= -101.9413 YYZZ= -82.7936 XXYZ= 0.0000 YYXZ= 2.5668 ZZXY= 0.0000 N-N= 3.099562624440D+02 E-N=-2.020292096976D+03 KE= 5.914277241760D+02 Exact polarizability: 70.845 0.000 73.125 1.868 0.000 55.829 Approx polarizability: 96.555 0.000 103.482 4.845 0.000 86.326 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000100232 -0.000000467 -0.000291261 2 6 0.000095032 0.000167211 0.000256060 3 6 0.000004096 -0.000016580 0.000266736 4 6 -0.000011169 0.000000635 0.000278203 5 6 0.000004067 0.000016030 0.000266530 6 6 0.000094553 -0.000166742 0.000256128 7 1 -0.000110517 -0.000038944 -0.000270718 8 1 -0.000026042 0.000036839 0.000128769 9 1 -0.000027860 -0.000072365 0.000064794 10 1 -0.000038749 -0.000007809 -0.000297010 11 1 0.000015648 -0.000000003 -0.000332508 12 1 0.000103860 -0.000000104 0.000048578 13 1 -0.000027952 0.000072361 0.000064778 14 1 -0.000038712 0.000007817 -0.000297024 15 1 -0.000026047 -0.000036791 0.000128685 16 1 -0.000110439 0.000038911 -0.000270741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332508 RMS 0.000148270 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= 3 J= 1 Difference= 7.0614164102D-05 Isotropic polarizability= 66.61 Bohr**3. 1 2 3 1 0.708164D+02 2 -0.203310D-04 0.731285D+02 3 0.189708D+01 -0.341176D-05 0.558770D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.3542929644D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 17 D= 5.4551362324D-04 Max difference in off-diagonal hyperpolarizabilities= 5.4333433115D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.397933D+02 K= 2 block: 1 2 1 0.105366D-03 2 0.121405D+02 -0.623285D-04 K= 3 block: 1 2 3 1 -0.164333D+02 2 0.562454D-04 0.116143D+01 3 0.153261D+02 0.119303D-03 0.260570D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0039 -0.0034 -0.0020 21.4264 23.2049 42.4501 Low frequencies --- 182.9476 236.7259 347.1441 Diagonal vibrational polarizability: 1.7629414 1.2087042 1.9349760 Diagonal vibrational hyperpolarizability: 7.6162527 -0.0001098 2.6235181 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 -- 182.9297 236.7051 347.1432 Red. masses -- 2.3585 1.8383 3.9450 Frc consts -- 0.0465 0.0607 0.2801 IR Inten -- 2.0298 0.5100 0.1431 Raman Activ -- 0.3453 0.0426 2.1050 Depolar (P) -- 0.7445 0.7500 0.7400 Depolar (U) -- 0.8535 0.8571 0.8506 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.00 0.12 0.00 0.04 0.00 0.20 0.00 0.02 2 6 0.01 0.07 -0.14 0.04 -0.04 0.11 -0.06 0.17 0.00 3 6 0.04 -0.03 -0.05 -0.06 -0.02 -0.12 -0.07 0.13 0.04 4 6 -0.04 0.00 0.14 0.00 0.06 0.00 -0.18 0.00 -0.11 5 6 0.04 0.03 -0.05 0.06 -0.02 0.12 -0.07 -0.13 0.04 6 6 0.01 -0.07 -0.14 -0.04 -0.04 -0.11 -0.06 -0.17 0.00 7 1 -0.02 0.32 -0.15 0.21 -0.22 0.11 -0.14 0.36 0.00 8 1 0.02 0.00 -0.36 0.00 0.02 0.33 -0.16 0.04 -0.20 9 1 0.03 0.00 -0.12 -0.03 0.04 -0.34 0.05 0.00 0.18 10 1 0.12 -0.16 -0.06 -0.25 -0.19 -0.12 -0.06 0.31 0.04 11 1 -0.30 0.00 0.17 0.00 0.20 0.00 -0.08 0.00 -0.12 12 1 0.06 0.00 0.38 0.00 0.03 0.00 -0.21 0.00 -0.17 13 1 0.03 0.00 -0.12 0.03 0.04 0.34 0.05 0.00 0.18 14 1 0.12 0.16 -0.06 0.25 -0.19 0.12 -0.06 -0.31 0.04 15 1 0.02 0.00 -0.36 0.00 0.02 -0.33 -0.16 -0.04 -0.20 16 1 -0.02 -0.32 -0.15 -0.21 -0.22 -0.11 -0.14 -0.36 0.00 4 5 6 A A A Frequencies -- 359.2702 402.4613 506.7939 Red. masses -- 1.8982 3.1857 1.5237 Frc consts -- 0.1444 0.3040 0.2306 IR Inten -- 0.5447 0.1914 0.6951 Raman Activ -- 0.7779 2.1432 0.4892 Depolar (P) -- 0.1393 0.7500 0.2801 Depolar (U) -- 0.2446 0.8571 0.4377 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 0.00 -0.03 0.00 0.08 0.00 -0.05 0.00 0.01 2 6 0.03 -0.01 0.07 -0.15 0.10 0.05 0.04 -0.02 -0.02 3 6 -0.05 -0.03 -0.09 -0.16 -0.15 0.06 0.05 0.09 -0.03 4 6 -0.12 0.00 0.09 0.00 -0.10 0.00 -0.10 0.00 -0.03 5 6 -0.05 0.03 -0.09 0.16 -0.15 -0.06 0.05 -0.09 -0.03 6 6 0.03 0.01 0.07 0.15 0.10 -0.05 0.04 0.02 -0.02 7 1 0.15 -0.16 0.07 -0.26 0.28 0.05 0.16 -0.20 -0.02 8 1 -0.03 0.01 0.23 -0.02 0.09 -0.18 -0.01 0.03 0.19 9 1 0.00 0.01 -0.30 -0.07 -0.14 -0.13 0.05 -0.02 0.28 10 1 -0.18 -0.23 -0.09 -0.28 -0.27 0.06 0.20 0.35 -0.02 11 1 -0.44 0.00 0.13 0.00 -0.18 0.00 -0.41 0.00 0.01 12 1 0.00 0.00 0.38 0.00 0.13 0.00 0.04 0.00 0.29 13 1 0.00 -0.01 -0.30 0.07 -0.14 0.13 0.05 0.02 0.28 14 1 -0.18 0.23 -0.09 0.28 -0.27 -0.06 0.20 -0.35 -0.02 15 1 -0.03 -0.01 0.23 0.02 0.09 0.18 -0.01 -0.03 0.19 16 1 0.15 0.16 0.07 0.26 0.28 -0.05 0.16 0.20 -0.02 7 8 9 A A A Frequencies -- 651.0299 683.0461 808.0845 Red. masses -- 4.4338 3.9671 1.5662 Frc consts -- 1.1072 1.0905 0.6026 IR Inten -- 4.1333 0.8118 0.1197 Raman Activ -- 19.0433 5.4906 0.5858 Depolar (P) -- 0.1209 0.7500 0.7500 Depolar (U) -- 0.2157 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 0.00 -0.09 0.00 0.19 0.00 0.00 0.03 0.00 2 6 0.09 0.28 0.12 -0.08 -0.22 -0.14 0.06 -0.10 0.04 3 6 0.07 0.07 -0.01 -0.08 -0.04 -0.01 0.03 0.02 0.06 4 6 0.02 0.00 0.02 0.00 0.03 0.00 0.00 0.09 0.00 5 6 0.07 -0.07 -0.01 0.08 -0.04 0.01 -0.03 0.02 -0.06 6 6 0.09 -0.28 0.12 0.08 -0.22 0.14 -0.06 -0.10 -0.04 7 1 0.05 0.17 0.12 0.02 -0.26 -0.14 -0.16 0.29 0.03 8 1 0.12 0.31 0.14 -0.05 -0.14 0.02 0.08 -0.25 -0.38 9 1 0.28 0.05 -0.30 -0.29 -0.04 0.35 -0.03 0.16 -0.22 10 1 -0.12 -0.12 -0.01 0.18 0.20 -0.02 -0.18 -0.20 0.06 11 1 0.07 0.00 0.01 0.00 0.09 0.00 0.00 -0.01 0.00 12 1 0.01 0.00 -0.02 0.00 0.13 0.00 0.00 0.03 0.00 13 1 0.28 -0.05 -0.30 0.29 -0.04 -0.35 0.03 0.16 0.22 14 1 -0.12 0.12 -0.01 -0.18 0.20 0.02 0.18 -0.20 -0.06 15 1 0.12 -0.31 0.14 0.05 -0.14 -0.02 -0.08 -0.25 0.38 16 1 0.05 -0.17 0.12 -0.02 -0.26 0.14 0.16 0.29 -0.03 10 11 12 A A A Frequencies -- 821.9184 846.0683 922.6870 Red. masses -- 2.8152 1.4142 1.5946 Frc consts -- 1.1205 0.5964 0.7998 IR Inten -- 1.2984 3.9138 4.0398 Raman Activ -- 4.3415 0.9147 5.3156 Depolar (P) -- 0.1874 0.2330 0.7500 Depolar (U) -- 0.3157 0.3779 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 0.02 0.01 0.00 0.02 0.00 -0.03 0.00 2 6 -0.13 0.01 -0.02 0.02 0.03 -0.08 0.10 0.02 0.04 3 6 0.02 0.18 -0.06 -0.02 0.01 0.02 -0.08 -0.07 -0.03 4 6 0.21 0.00 0.09 -0.09 0.00 0.10 0.00 0.06 0.00 5 6 0.02 -0.18 -0.06 -0.02 -0.01 0.02 0.08 -0.07 0.03 6 6 -0.13 -0.01 -0.02 0.02 -0.03 -0.08 -0.10 0.02 -0.04 7 1 -0.04 -0.15 -0.01 0.20 -0.25 -0.08 0.14 0.24 0.03 8 1 -0.34 -0.03 0.19 -0.07 0.10 0.24 0.19 -0.02 -0.18 9 1 -0.12 0.34 -0.22 0.00 0.00 -0.01 -0.08 -0.19 0.31 10 1 -0.02 -0.01 -0.06 0.17 -0.15 0.00 0.00 0.31 -0.01 11 1 0.14 0.00 0.10 0.46 0.00 0.03 0.00 0.35 0.00 12 1 0.25 0.00 0.16 -0.31 0.00 -0.43 0.00 0.23 0.00 13 1 -0.12 -0.34 -0.22 0.00 0.00 -0.01 0.08 -0.19 -0.31 14 1 -0.02 0.01 -0.06 0.17 0.15 0.00 0.00 0.31 0.01 15 1 -0.34 0.03 0.19 -0.07 -0.10 0.24 -0.19 -0.02 0.18 16 1 -0.04 0.15 -0.01 0.20 0.25 -0.08 -0.14 0.24 -0.03 13 14 15 A A A Frequencies -- 946.0214 989.8035 1031.8930 Red. masses -- 1.8673 2.2880 1.9129 Frc consts -- 0.9846 1.3207 1.2001 IR Inten -- 0.0057 8.0889 0.7136 Raman Activ -- 2.7199 0.4663 9.3051 Depolar (P) -- 0.7500 0.0898 0.7207 Depolar (U) -- 0.8571 0.1649 0.8377 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 0.00 0.03 0.00 0.01 0.01 0.00 0.01 2 6 -0.08 -0.03 0.09 -0.10 0.12 0.00 -0.11 -0.02 0.02 3 6 0.05 0.04 -0.11 -0.03 -0.15 -0.05 0.15 -0.03 0.00 4 6 0.00 -0.10 0.00 0.13 0.00 -0.02 -0.09 0.00 -0.05 5 6 -0.05 0.04 0.11 -0.03 0.15 -0.05 0.15 0.03 0.00 6 6 0.08 -0.03 -0.09 -0.10 -0.12 0.00 -0.11 0.02 0.02 7 1 -0.11 0.26 0.09 0.14 -0.11 0.00 -0.22 -0.10 0.03 8 1 -0.24 -0.20 -0.15 -0.06 0.24 0.27 -0.26 -0.08 0.07 9 1 0.12 -0.08 0.10 -0.08 -0.24 0.30 0.45 -0.19 -0.13 10 1 -0.02 0.29 -0.09 0.25 0.13 -0.05 0.13 -0.17 -0.01 11 1 0.00 0.20 0.00 -0.11 0.00 0.01 -0.02 0.00 -0.06 12 1 0.00 -0.47 0.00 0.21 0.00 0.17 -0.10 0.00 -0.08 13 1 -0.12 -0.08 -0.10 -0.08 0.24 0.30 0.45 0.19 -0.13 14 1 0.02 0.29 0.09 0.25 -0.13 -0.05 0.13 0.17 -0.01 15 1 0.24 -0.20 0.15 -0.06 -0.24 0.27 -0.26 0.08 0.07 16 1 0.11 0.26 -0.09 0.14 0.11 0.00 -0.22 0.10 0.03 16 17 18 A A A Frequencies -- 1092.6875 1095.9940 1115.5555 Red. masses -- 1.8635 1.5853 1.0861 Frc consts -- 1.3109 1.1219 0.7964 IR Inten -- 0.0431 2.6080 0.7176 Raman Activ -- 0.9475 4.2908 4.1750 Depolar (P) -- 0.7500 0.3646 0.7500 Depolar (U) -- 0.8571 0.5343 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 2 6 -0.08 0.00 0.02 -0.01 -0.03 0.09 -0.02 0.00 0.03 3 6 0.11 -0.09 0.00 0.01 0.00 -0.10 0.02 -0.02 0.00 4 6 0.00 0.16 0.00 -0.02 0.00 0.10 0.00 0.05 0.00 5 6 -0.11 -0.09 0.00 0.01 0.00 -0.10 -0.02 -0.02 0.00 6 6 0.08 0.00 -0.02 -0.01 0.03 0.09 0.02 0.00 -0.03 7 1 -0.32 -0.16 0.03 0.22 0.36 0.08 0.28 0.19 0.02 8 1 0.14 0.12 0.03 -0.18 -0.20 -0.12 -0.32 -0.16 0.03 9 1 0.27 -0.20 0.00 -0.06 -0.04 0.15 0.07 -0.07 0.02 10 1 0.08 -0.03 0.01 0.30 0.08 -0.11 0.34 -0.19 -0.03 11 1 0.00 0.56 0.00 0.27 0.00 0.06 0.00 -0.17 0.00 12 1 0.00 0.21 0.00 -0.14 0.00 -0.18 0.00 0.39 0.00 13 1 -0.27 -0.20 0.00 -0.06 0.04 0.15 -0.07 -0.07 -0.02 14 1 -0.08 -0.03 -0.01 0.30 -0.08 -0.11 -0.34 -0.19 0.03 15 1 -0.14 0.12 -0.03 -0.18 0.20 -0.12 0.32 -0.16 -0.03 16 1 0.32 -0.16 -0.03 0.22 -0.36 0.08 -0.28 0.19 -0.02 19 20 21 A A A Frequencies -- 1178.9946 1257.4780 1282.5872 Red. masses -- 1.2016 1.3172 1.2921 Frc consts -- 0.9841 1.2272 1.2523 IR Inten -- 0.0924 6.5179 2.2039 Raman Activ -- 4.2922 6.5371 17.2856 Depolar (P) -- 0.7500 0.7431 0.7499 Depolar (U) -- 0.8571 0.8526 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 2 6 -0.06 0.00 0.04 0.02 0.01 -0.03 0.07 0.02 -0.02 3 6 0.03 -0.03 -0.02 -0.02 0.00 0.09 -0.05 -0.02 -0.02 4 6 0.00 0.05 0.00 0.02 0.00 -0.09 0.05 0.00 0.07 5 6 -0.03 -0.03 0.02 -0.02 0.00 0.09 -0.05 0.02 -0.02 6 6 0.06 0.00 -0.04 0.02 -0.01 -0.03 0.07 -0.02 -0.02 7 1 0.13 0.13 0.04 0.42 0.16 -0.04 -0.14 -0.12 -0.02 8 1 0.29 0.18 0.00 -0.38 -0.19 0.05 -0.35 -0.21 -0.02 9 1 -0.39 0.22 0.06 0.02 0.02 -0.06 0.27 -0.26 0.06 10 1 0.24 -0.10 -0.03 0.05 -0.22 0.07 -0.28 0.24 0.01 11 1 0.00 -0.08 0.00 -0.19 0.00 -0.06 0.11 0.00 0.07 12 1 0.00 -0.35 0.00 0.11 0.00 0.12 0.03 0.00 0.01 13 1 0.39 0.22 -0.06 0.02 -0.02 -0.06 0.27 0.26 0.06 14 1 -0.24 -0.10 0.03 0.05 0.22 0.07 -0.28 -0.24 0.01 15 1 -0.29 0.18 0.00 -0.38 0.19 0.05 -0.35 0.21 -0.02 16 1 -0.13 0.13 -0.04 0.42 -0.16 -0.04 -0.14 0.12 -0.02 22 23 24 A A A Frequencies -- 1303.0532 1320.1131 1359.1079 Red. masses -- 1.2361 1.2581 1.2058 Frc consts -- 1.2366 1.2918 1.3123 IR Inten -- 1.6338 22.9608 8.9110 Raman Activ -- 12.7823 0.5453 7.8284 Depolar (P) -- 0.7500 0.7500 0.7199 Depolar (U) -- 0.8571 0.8571 0.8371 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.03 -0.04 0.07 0.05 0.03 0.07 0.04 0.02 3 6 0.02 -0.05 0.07 0.01 -0.04 -0.03 0.00 -0.02 -0.01 4 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 -0.04 5 6 -0.02 -0.05 -0.07 -0.01 -0.04 0.03 0.00 0.02 -0.01 6 6 -0.01 0.03 0.04 -0.07 0.05 -0.03 0.07 -0.04 0.02 7 1 0.23 0.03 -0.04 -0.43 -0.23 0.04 -0.38 -0.18 0.04 8 1 -0.31 -0.10 0.09 -0.26 -0.16 -0.04 -0.25 -0.15 -0.03 9 1 -0.13 0.07 0.01 -0.32 0.14 0.07 -0.31 0.17 0.04 10 1 -0.15 -0.05 0.09 0.17 -0.01 -0.04 0.28 -0.14 -0.03 11 1 0.00 0.57 0.00 0.00 -0.07 0.00 -0.12 0.00 -0.04 12 1 0.00 -0.46 0.00 0.00 0.02 0.00 -0.02 0.00 -0.04 13 1 0.13 0.07 -0.01 0.32 0.14 -0.07 -0.31 -0.17 0.04 14 1 0.15 -0.05 -0.09 -0.17 -0.01 0.04 0.28 0.14 -0.03 15 1 0.31 -0.10 -0.09 0.26 -0.16 0.04 -0.25 0.15 -0.03 16 1 -0.23 0.03 0.04 0.43 -0.23 -0.04 -0.38 0.18 0.04 25 26 27 A A A Frequencies -- 1390.6274 1404.3341 1406.4084 Red. masses -- 1.3576 1.4968 1.4352 Frc consts -- 1.5468 1.7392 1.6726 IR Inten -- 0.8105 2.5320 0.4106 Raman Activ -- 0.4524 3.2692 3.9303 Depolar (P) -- 0.7500 0.7371 0.7500 Depolar (U) -- 0.8571 0.8486 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.01 3 6 -0.10 0.03 0.01 0.12 -0.07 0.00 0.04 -0.07 -0.02 4 6 0.00 0.09 0.00 -0.06 0.00 0.02 0.00 0.16 0.00 5 6 0.10 0.03 -0.01 0.12 0.07 0.00 -0.04 -0.07 0.02 6 6 -0.03 0.00 -0.01 -0.02 -0.02 -0.01 0.01 0.02 0.01 7 1 -0.10 -0.07 0.01 0.12 0.03 -0.01 0.09 -0.04 -0.02 8 1 0.02 -0.03 -0.06 -0.18 -0.03 0.06 -0.11 -0.04 -0.01 9 1 0.27 -0.22 0.03 -0.35 0.22 0.06 0.03 -0.08 0.02 10 1 0.29 -0.20 -0.02 -0.44 0.21 0.04 -0.30 0.27 0.02 11 1 0.00 -0.08 0.00 0.08 0.00 0.00 0.00 -0.71 0.00 12 1 0.00 -0.65 0.00 -0.10 0.00 -0.06 0.00 -0.25 0.00 13 1 -0.27 -0.22 -0.03 -0.35 -0.22 0.06 -0.03 -0.08 -0.02 14 1 -0.29 -0.20 0.02 -0.44 -0.21 0.04 0.30 0.27 -0.02 15 1 -0.02 -0.03 0.06 -0.18 0.03 0.06 0.11 -0.04 0.01 16 1 0.10 -0.07 -0.01 0.12 -0.03 -0.01 -0.09 -0.04 0.02 28 29 30 A A A Frequencies -- 1495.5795 1499.0262 1506.5130 Red. masses -- 1.0867 1.0886 1.0946 Frc consts -- 1.4321 1.4412 1.4638 IR Inten -- 0.5415 6.2285 2.2079 Raman Activ -- 32.2236 13.0904 5.9823 Depolar (P) -- 0.7500 0.7117 0.7500 Depolar (U) -- 0.8571 0.8316 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.03 0.03 -0.04 -0.03 0.01 -0.02 -0.01 3 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.03 -0.04 0.03 4 6 0.00 -0.02 0.00 0.03 0.00 0.02 0.00 0.00 0.00 5 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.03 -0.04 -0.03 6 6 0.03 0.03 -0.03 0.03 0.04 -0.03 -0.01 -0.02 0.01 7 1 0.26 -0.40 0.02 -0.23 0.40 -0.02 -0.08 0.14 -0.01 8 1 0.06 -0.11 -0.45 -0.04 0.12 0.44 -0.02 0.03 0.15 9 1 0.02 0.05 -0.16 0.00 -0.02 0.03 0.05 0.11 -0.45 10 1 0.09 0.12 0.01 -0.02 -0.02 0.00 0.27 0.39 0.02 11 1 0.00 0.07 0.00 -0.28 0.00 0.04 0.00 0.02 0.00 12 1 0.00 0.03 0.00 -0.09 0.00 -0.26 0.00 -0.04 0.00 13 1 -0.02 0.05 0.16 0.00 0.02 0.03 -0.05 0.11 0.45 14 1 -0.09 0.12 -0.01 -0.02 0.02 0.00 -0.27 0.39 -0.02 15 1 -0.06 -0.11 0.45 -0.04 -0.12 0.44 0.02 0.03 -0.15 16 1 -0.26 -0.40 -0.02 -0.23 -0.40 -0.02 0.08 0.14 0.01 31 32 33 A A A Frequencies -- 1513.4774 1526.2252 3020.8786 Red. masses -- 1.0827 1.0983 1.0671 Frc consts -- 1.4612 1.5073 5.7373 IR Inten -- 9.4819 0.9603 18.9503 Raman Activ -- 10.8267 2.3246 52.6154 Depolar (P) -- 0.7408 0.1525 0.4758 Depolar (U) -- 0.8511 0.2646 0.6448 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.04 0.03 -0.02 -0.03 0.02 0.01 0.01 0.01 4 6 0.03 0.00 0.03 -0.06 0.00 -0.03 -0.04 0.00 -0.06 5 6 -0.01 0.04 0.03 -0.02 0.03 0.02 0.01 -0.01 0.01 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.07 -0.06 0.00 -0.10 0.15 -0.01 0.00 0.00 -0.03 8 1 0.00 -0.03 -0.08 -0.03 0.03 0.17 0.00 0.00 0.00 9 1 0.04 0.11 -0.39 0.00 0.07 -0.26 -0.11 -0.16 -0.07 10 1 0.19 0.37 0.03 0.15 0.24 0.01 0.00 0.00 -0.02 11 1 -0.36 0.00 0.06 0.53 0.00 -0.08 0.08 0.00 0.87 12 1 -0.14 0.00 -0.35 0.17 0.00 0.49 0.33 0.00 -0.16 13 1 0.04 -0.11 -0.39 0.00 -0.07 -0.26 -0.11 0.16 -0.07 14 1 0.19 -0.37 0.03 0.15 -0.24 0.01 0.00 0.00 -0.02 15 1 0.00 0.03 -0.08 -0.03 -0.03 0.17 0.00 0.00 0.00 16 1 0.07 0.06 0.00 -0.10 -0.15 -0.01 0.00 0.00 -0.03 34 35 36 A A A Frequencies -- 3032.6284 3033.0318 3047.7380 Red. masses -- 1.0616 1.0642 1.0664 Frc consts -- 5.7523 5.7681 5.8361 IR Inten -- 49.6911 23.1566 20.4201 Raman Activ -- 88.4679 131.6445 241.1422 Depolar (P) -- 0.7500 0.0362 0.1330 Depolar (U) -- 0.8571 0.0699 0.2347 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.04 3 6 -0.02 -0.04 0.01 -0.02 -0.04 0.02 0.00 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 5 6 0.02 -0.04 -0.01 -0.02 0.04 0.02 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.04 7 1 0.00 0.00 -0.05 -0.01 0.00 -0.11 0.02 0.01 0.62 8 1 0.03 -0.05 0.02 0.04 -0.08 0.03 -0.12 0.21 -0.09 9 1 0.32 0.47 0.19 0.29 0.44 0.18 0.01 0.01 0.00 10 1 -0.03 0.00 -0.36 -0.03 0.01 -0.36 -0.01 0.01 -0.21 11 1 0.00 0.00 0.00 0.03 0.00 0.27 0.01 0.00 0.06 12 1 0.00 0.00 0.00 -0.08 0.00 0.03 -0.05 0.00 0.02 13 1 -0.32 0.47 -0.19 0.29 -0.44 0.18 0.01 -0.01 0.00 14 1 0.03 0.00 0.36 -0.03 -0.01 -0.35 -0.01 -0.01 -0.21 15 1 -0.03 -0.05 -0.02 0.04 0.08 0.03 -0.12 -0.21 -0.09 16 1 0.00 0.00 0.05 -0.01 0.00 -0.11 0.02 -0.01 0.62 37 38 39 A A A Frequencies -- 3048.6371 3071.3659 3077.5908 Red. masses -- 1.0668 1.0942 1.0989 Frc consts -- 5.8417 6.0815 6.1324 IR Inten -- 21.7518 45.1425 19.9828 Raman Activ -- 11.3597 155.9169 30.9130 Depolar (P) -- 0.7500 0.2652 0.7500 Depolar (U) -- 0.8571 0.4193 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 -0.04 0.00 0.00 -0.01 0.01 -0.01 -0.01 3 6 0.00 0.00 0.02 -0.01 -0.02 -0.02 -0.02 -0.02 -0.06 4 6 0.00 0.00 0.00 -0.06 0.00 0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 -0.01 0.02 -0.02 0.02 -0.02 0.06 6 6 -0.01 -0.02 0.04 0.00 0.00 -0.01 -0.01 -0.01 0.01 7 1 0.02 0.00 0.62 0.00 0.00 0.10 0.00 0.00 0.14 8 1 -0.12 0.21 -0.09 -0.03 0.05 -0.02 -0.07 0.14 -0.05 9 1 -0.02 -0.03 -0.01 0.15 0.22 0.08 0.19 0.29 0.10 10 1 -0.01 0.01 -0.20 0.01 -0.01 0.21 0.03 -0.02 0.56 11 1 0.00 0.00 0.00 -0.03 0.00 -0.18 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.77 0.00 -0.32 0.00 0.00 0.00 13 1 0.02 -0.03 0.01 0.15 -0.22 0.08 -0.19 0.29 -0.10 14 1 0.01 0.01 0.20 0.01 0.01 0.21 -0.03 -0.02 -0.56 15 1 0.12 0.21 0.09 -0.03 -0.05 -0.02 0.07 0.14 0.05 16 1 -0.02 0.00 -0.62 0.00 0.00 0.10 0.00 0.00 -0.14 40 41 42 A A A Frequencies -- 3084.9713 3113.0267 3113.9118 Red. masses -- 1.0995 1.1019 1.1009 Frc consts -- 6.1649 6.2914 6.2896 IR Inten -- 70.7905 24.1358 14.0016 Raman Activ -- 67.9182 102.8708 72.7151 Depolar (P) -- 0.7349 0.3797 0.7500 Depolar (U) -- 0.8472 0.5504 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.02 -0.04 0.04 0.03 -0.04 0.04 3 6 0.01 0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.01 4 6 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 -0.01 -0.01 0.00 0.02 0.04 0.04 -0.03 -0.04 -0.04 7 1 0.00 0.00 -0.08 0.00 -0.01 -0.29 0.00 -0.01 -0.28 8 1 0.07 -0.14 0.05 -0.29 0.52 -0.20 -0.29 0.53 -0.20 9 1 -0.13 -0.20 -0.07 -0.01 -0.01 0.00 -0.01 -0.01 0.00 10 1 -0.03 0.02 -0.52 -0.01 0.01 -0.12 0.00 0.00 -0.10 11 1 -0.04 0.00 -0.32 -0.01 0.00 -0.04 0.00 0.00 0.00 12 1 0.37 0.00 -0.16 0.03 0.00 -0.01 0.00 0.00 0.00 13 1 -0.13 0.20 -0.07 -0.01 0.01 0.00 0.01 -0.01 0.00 14 1 -0.03 -0.02 -0.52 -0.01 -0.01 -0.12 0.00 0.00 0.10 15 1 0.07 0.14 0.05 -0.29 -0.52 -0.20 0.29 0.53 0.20 16 1 0.00 0.00 -0.08 0.00 0.01 -0.29 0.00 -0.01 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 102.05032 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 458.86731 609.52236 960.75079 X 0.99993 0.00000 -0.01158 Y 0.00000 1.00000 0.00000 Z 0.01158 0.00000 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18876 0.14210 0.09015 Rotational constants (GHZ): 3.93304 2.96091 1.87847 Zero-point vibrational energy 377585.7 (Joules/Mol) 90.24515 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.19 340.57 499.46 516.91 579.05 (Kelvin) 729.16 936.69 982.75 1162.65 1182.56 1217.30 1327.54 1361.11 1424.10 1484.66 1572.13 1576.89 1605.03 1696.31 1809.23 1845.35 1874.80 1899.35 1955.45 2000.80 2020.52 2023.51 2151.80 2156.76 2167.53 2177.55 2195.89 4346.37 4363.27 4363.85 4385.01 4386.30 4419.01 4427.96 4438.58 4478.95 4480.22 Zero-point correction= 0.143815 (Hartree/Particle) Thermal correction to Energy= 0.149811 Thermal correction to Enthalpy= 0.150755 Thermal correction to Gibbs Free Energy= 0.114144 Sum of electronic and zero-point Energies= -594.609260 Sum of electronic and thermal Energies= -594.603264 Sum of electronic and thermal Enthalpies= -594.602320 Sum of electronic and thermal Free Energies= -594.638930 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.008 23.179 77.053 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 27.088 Vibrational 92.230 17.217 10.187 Vibration 1 0.630 1.863 2.298 Vibration 2 0.656 1.785 1.828 Vibration 3 0.725 1.581 1.179 Vibration 4 0.734 1.556 1.125 Vibration 5 0.768 1.465 0.954 Vibration 6 0.862 1.235 0.641 Q Log10(Q) Ln(Q) Total Bot 0.314287D-52 -52.502674 -120.891874 Total V=0 0.444018D+14 13.647401 31.424302 Vib (Bot) 0.417984D-65 -65.378841 -150.540344 Vib (Bot) 1 0.109685D+01 0.040147 0.092442 Vib (Bot) 2 0.829613D+00 -0.081125 -0.186796 Vib (Bot) 3 0.532462D+00 -0.273711 -0.630243 Vib (Bot) 4 0.510423D+00 -0.292070 -0.672516 Vib (Bot) 5 0.442067D+00 -0.354512 -0.816295 Vib (Bot) 6 0.322339D+00 -0.491687 -1.132151 Vib (V=0) 0.590519D+01 0.771234 1.775832 Vib (V=0) 1 0.170544D+01 0.231836 0.533821 Vib (V=0) 2 0.146864D+01 0.166914 0.384335 Vib (V=0) 3 0.123042D+01 0.090054 0.207357 Vib (V=0) 4 0.121451D+01 0.084403 0.194345 Vib (V=0) 5 0.116740D+01 0.067220 0.154779 Vib (V=0) 6 0.109490D+01 0.039373 0.090660 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405207D+08 7.607677 17.517323 Rotational 0.185562D+06 5.268490 12.131147 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027882 0.000019452 -0.000026657 2 6 0.000018699 -0.000015100 0.000053245 3 6 -0.000009525 -0.000026364 -0.000032155 4 6 0.000007623 0.000013530 -0.000004138 5 6 -0.000035498 0.000008064 0.000021227 6 6 0.000038498 -0.000041565 0.000011552 7 1 -0.000007063 0.000001307 -0.000007679 8 1 -0.000005684 -0.000013121 -0.000005791 9 1 0.000018800 0.000011747 -0.000008408 10 1 -0.000001035 0.000014909 0.000003372 11 1 0.000009999 -0.000001238 0.000005664 12 1 -0.000005262 0.000004524 -0.000005598 13 1 0.000012798 0.000019597 0.000003721 14 1 0.000006942 0.000004471 -0.000012901 15 1 -0.000012422 -0.000004142 0.000008088 16 1 -0.000008990 0.000003929 -0.000003542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053245 RMS 0.000017664 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000028( 1) 0.000019( 17) -0.000027( 33) 2 C 0.000019( 2) -0.000015( 18) 0.000053( 34) 3 C -0.000010( 3) -0.000026( 19) -0.000032( 35) 4 C 0.000008( 4) 0.000014( 20) -0.000004( 36) 5 C -0.000035( 5) 0.000008( 21) 0.000021( 37) 6 C 0.000038( 6) -0.000042( 22) 0.000012( 38) 7 H -0.000007( 7) 0.000001( 23) -0.000008( 39) 8 H -0.000006( 8) -0.000013( 24) -0.000006( 40) 9 H 0.000019( 9) 0.000012( 25) -0.000008( 41) 10 H -0.000001( 10) 0.000015( 26) 0.000003( 42) 11 H 0.000010( 11) -0.000001( 27) 0.000006( 43) 12 H -0.000005( 12) 0.000005( 28) -0.000006( 44) 13 H 0.000013( 13) 0.000020( 29) 0.000004( 45) 14 H 0.000007( 14) 0.000004( 30) -0.000013( 46) 15 H -0.000012( 15) -0.000004( 31) 0.000008( 47) 16 H -0.000009( 16) 0.000004( 32) -0.000004( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000053245 RMS 0.000017664 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 --- 0.00378 0.00386 0.00778 0.01546 0.01748 Eigenvalues --- 0.03321 0.04497 0.04615 0.04844 0.04911 Eigenvalues --- 0.05176 0.05211 0.05894 0.06456 0.06751 Eigenvalues --- 0.07310 0.08271 0.09199 0.09812 0.12937 Eigenvalues --- 0.13312 0.14855 0.14997 0.15996 0.17598 Eigenvalues --- 0.18996 0.21677 0.28193 0.36890 0.41598 Eigenvalues --- 0.48402 0.56449 0.59695 0.68196 0.74854 Eigenvalues --- 0.74882 0.75912 0.79316 0.82590 0.84988 Eigenvalues --- 0.86265 0.92231 Angle between quadratic step and forces= 73.38 degrees. Linear search not attempted -- first point. TrRot= 0.000090 0.000095 -0.000034 -0.000024 -0.000029 -0.000024 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.99550 -0.00003 0.00000 0.00040 0.00060 -1.99490 Y1 1.16028 0.00002 0.00000 0.00061 0.00080 1.16108 Z1 -1.71628 -0.00003 0.00000 -0.00020 -0.00029 -1.71657 X2 -1.92394 0.00002 0.00000 -0.00002 0.00007 -1.92386 Y2 1.04898 -0.00002 0.00000 -0.00028 -0.00010 1.04888 Z2 1.75461 0.00005 0.00000 -0.00001 -0.00010 1.75451 X3 0.76585 -0.00001 0.00000 -0.00007 -0.00001 0.76584 Y3 1.03798 -0.00003 0.00000 -0.00015 -0.00009 1.03789 Z3 2.82419 -0.00003 0.00000 -0.00008 -0.00009 2.82410 X4 2.32821 0.00001 0.00000 0.00011 0.00008 2.32829 Y4 -1.24261 0.00001 0.00000 0.00003 0.00002 -1.24259 Z4 1.93122 0.00000 0.00000 0.00003 0.00007 1.93129 X5 2.60897 -0.00004 0.00000 -0.00015 -0.00010 2.60887 Y5 -1.38488 0.00001 0.00000 -0.00004 -0.00007 -1.38496 Z5 -0.95674 0.00002 0.00000 0.00009 0.00013 -0.95661 X6 0.06627 0.00004 0.00000 -0.00013 -0.00005 0.06623 Y6 -1.56725 -0.00004 0.00000 -0.00014 -0.00005 -1.56730 Z6 -2.32806 0.00001 0.00000 0.00021 0.00018 -2.32788 X7 -2.97021 -0.00001 0.00000 -0.00001 -0.00002 -2.97023 Y7 -0.62233 0.00000 0.00000 -0.00060 -0.00037 -0.62269 Z7 2.39748 -0.00001 0.00000 -0.00087 -0.00099 2.39649 X8 -2.97041 -0.00001 0.00000 -0.00041 -0.00026 -2.97067 Y8 2.71804 -0.00001 0.00000 -0.00067 -0.00043 2.71761 Z8 2.38537 -0.00001 0.00000 0.00027 0.00015 2.38552 X9 0.65572 0.00002 0.00000 0.00028 0.00028 0.65601 Y9 1.02961 0.00001 0.00000 0.00009 0.00016 1.02976 Z9 4.89825 -0.00001 0.00000 -0.00007 -0.00008 4.89816 X10 1.72026 0.00000 0.00000 -0.00028 -0.00012 1.72014 Y10 2.79546 0.00001 0.00000 -0.00001 0.00000 2.79546 Z10 2.27430 0.00000 0.00000 -0.00012 -0.00010 2.27419 X11 1.43294 0.00001 0.00000 0.00050 0.00037 1.43331 Y11 -2.99078 0.00000 0.00000 -0.00008 -0.00005 -2.99083 Z11 2.61505 0.00001 0.00000 0.00029 0.00030 2.61535 X12 4.20847 -0.00001 0.00000 0.00016 0.00011 4.20858 Y12 -1.17131 0.00000 0.00000 0.00037 0.00026 -1.17105 Z12 2.80212 -0.00001 0.00000 -0.00016 -0.00007 2.80204 X13 3.75423 0.00001 0.00000 0.00019 0.00018 3.75441 Y13 -3.04352 0.00002 0.00000 0.00021 0.00012 -3.04340 Z13 -1.45796 0.00000 0.00000 0.00011 0.00019 -1.45778 X14 3.62908 0.00001 0.00000 -0.00027 -0.00012 3.62895 Y14 0.28624 0.00000 0.00000 -0.00002 -0.00010 0.28614 Z14 -1.64140 -0.00001 0.00000 -0.00014 -0.00007 -1.64147 X15 0.32728 -0.00001 0.00000 -0.00039 -0.00025 0.32703 Y15 -1.61693 0.00000 0.00000 -0.00069 -0.00062 -1.61755 Z15 -4.37944 0.00001 0.00000 0.00022 0.00019 -4.37925 X16 -0.93155 -0.00001 0.00000 -0.00075 -0.00077 -0.93232 Y16 -3.30224 0.00000 0.00000 0.00037 0.00051 -3.30174 Z16 -1.78459 0.00000 0.00000 0.00065 0.00059 -1.78400 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.433193D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H10S1|PCUSER|16-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Thiane||0,1|S,-1.0559721133,0.61 39931423,-0.9082144964|C,-1.0181032555,0.555094141,0.9284989834|C,0.40 52702649,0.5492751779,1.4944962263|C,1.2320337987,-0.6575604546,1.0219 587651|C,1.3806060417,-0.7328483877,-0.5062872171|C,0.0350702865,-0.82 93511091,-1.2319583893|H,-1.5717687742,-0.3293213067,1.2686930895|H,-1 .5718745129,1.4383235159,1.2622857094|H,0.346993701,0.5448461356,2.592 0400619|H,0.9103247984,1.4792939605,1.2035065889|H,0.7582788186,-1.582 6510194,1.3838222264|H,2.2270243032,-0.6198296366,1.4828168154|H,1.986 6529567,-1.6105594454,-0.7715210319|H,1.920424567,0.1514707389,-0.8685 932159|H,0.1731880321,-0.8556443272,-2.3175008297|H,-0.4929546849,-1.7 47472745,-0.9443640113||Version=x86-Win32-G03RevB.04|State=1-A|HF=-594 .7530745|RMSD=5.249e-009|RMSF=1.766e-005|Dipole=0.4150454,-0.4200342,0 .4714869|DipoleDeriv=-0.2562073,-0.0092724,-0.0232884,-0.0324215,-0.11 96232,-0.0649048,-0.0084544,-0.0536195,-0.166005,0.0686134,0.0377506,- 0.0424192,0.0878596,0.0522896,0.0414495,0.0481828,-0.0365772,0.3866075 ,0.1144878,0.0202543,0.0567067,0.0109,0.1240099,0.0204984,-0.0303082,- 0.0333024,0.0181375,0.1040574,0.036019,-0.0150199,-0.0077784,0.150099, -0.0438928,0.0130462,-0.0225427,0.1083256,0.0987905,0.000824,-0.004965 9,0.0983099,0.0617716,-0.0354124,0.0255732,-0.0245739,0.096072,0.21492 82,-0.1120517,0.0002516,-0.1256541,0.2770494,0.0287986,-0.1137437,0.08 90288,0.015535,-0.0013836,-0.0568724,-0.0071981,-0.103414,-0.06405,0.0 864795,0.0202141,0.0548346,-0.1170721,-0.0141328,0.0761969,0.015849,0. 0916971,-0.0320817,-0.0501456,0.0275279,-0.0584268,-0.0173214,0.000235 9,0.0180934,-0.0353993,0.0220943,0.0430048,-0.0081533,-0.0107474,-0.03 60854,-0.2233748,-0.0359704,-0.0538406,0.0080064,-0.0517803,-0.1066443 ,0.0168824,0.0314022,0.0657164,0.0467028,-0.0023416,-0.0931167,0.06868 73,-0.0477994,-0.1339578,0.0491865,0.0396475,0.0270954,-0.018875,-0.15 45779,0.0288186,-0.0969487,0.0126229,0.0371533,-0.0135427,-0.0865705,- 0.0056477,-0.0321651,-0.0903582,0.1294851,0.0294328,0.1276922,-0.08568 84,-0.065701,0.0033656,-0.0388453,-0.0040875,-0.010582,-0.0609903,0.00 67586,-0.1076274,-0.0677034,0.0646241,0.0119282,0.0375203,-0.0176261,0 .0213787,0.0332757,0.0222395,0.0324006,0.0409233,-0.0326685,0.0011887, -0.0315167,-0.1258379,-0.0569381,0.0054265,0.0173075,-0.0071015,-0.176 5521,0.0065021,0.0277479,0.0669421,0.0509846|Polar=65.62501,-7.6123476 ,62.4717099,1.220269,3.1181729,71.7252044|PolarDeriv=-6.7122806,3.5439 228,-1.1774825,-2.9568454,-0.1162106,-0.1022823,1.8337812,-5.3427003,7 .405388,0.1760914,-2.9591352,1.8413619,-0.2573094,0.444818,-0.1860662, -3.5793209,2.8577624,-10.5530115,0.9580795,-0.0724415,2.9123547,-1.512 6273,0.2648838,0.5668395,0.1669683,3.9801198,-0.2824514,-0.041138,-2.0 613761,-0.3728665,-1.6773029,-0.5881287,-2.4701721,2.1046073,0.2792796 ,6.9291172,0.3610564,-0.7172299,-2.7354855,1.2939205,-0.0543047,0.2955 567,-0.0204344,-3.217354,-2.8311231,0.1137353,1.146377,0.4607746,1.546 2221,0.4184181,1.8559532,-0.5323982,-0.4659281,-8.9378469,-3.9581123,0 .444974,2.9524867,-3.3659672,-0.5170986,-0.9545138,-0.4015402,2.747841 3,2.8039594,-0.2569483,-2.2242401,0.4515462,-2.9939814,-0.1618604,-1.7 070178,-0.7715081,0.9761771,1.9165577,-1.6011767,1.2471723,-4.3204772, 2.2264914,-0.0967543,0.2616103,1.4739612,-5.8080568,1.1495017,0.198666 9,2.4222209,-0.3066766,1.9477304,-0.0506804,2.0081102,-0.3672889,-0.64 29997,-2.1452137,2.008388,-1.4720567,3.3934128,-0.9066266,0.1782394,-0 .7836526,-1.6589451,5.4328116,0.872509,-0.0539256,-0.9828967,0.0603563 ,-1.5084543,0.0035341,-1.4789104,-0.4731391,0.62224,5.3981348,-3.37453 23,-1.9716965,-1.090765,1.9642557,0.5842902,-1.0201326,-1.844258,-2.49 56883,-3.3835077,0.8774453,1.993881,-1.9494062,1.153408,0.6107036,0.76 07967,-2.130542,-2.1180385,2.3884622,-3.7226533,2.9085778,-1.8230215,2 .0475237,-0.9152109,-0.6852363,1.8771817,-3.2294434,5.0489448,-0.98814 13,2.4020379,1.4671287,1.2208684,-0.882669,1.4135567,-1.8709762,2.2852 496,1.3465337,-0.1953944,0.2533134,0.3675763,2.1334817,0.0137444,-0.23 7092,-0.2372633,0.5407425,0.5476739,-0.1529337,2.280068,0.2920683,0.45 58359,-0.0486106,0.2831069,0.7588204,1.3567095,12.2470033,2.0689121,2. 2105243,1.764031,-0.3645513,0.246931,-0.0090989,1.0284456,2.3671387,6. 1442276,0.2659711,0.0814181,0.3541494,-0.813783,-0.1198976,-0.8068742, 0.7029432,1.4226101,0.4694087,-0.8882593,-1.5628335,-1.4549988,1.28894 11,0.419624,-0.5933493,-0.3077693,-1.0815441,-5.9692478,0.1788145,2.20 42846,-1.2685719,0.5282533,0.1230332,1.2913037,-0.5284173,-2.2918157,1 .5842112,8.0245752,-0.7278308,-0.0099944,3.3441843,-0.2129781,1.735795 9,-0.0994816,1.5291957,-0.3717474,-0.0989141,1.3705918,-0.0042921,2.23 87186,-0.2754276,0.4496516,3.104439,-0.3261513,2.3694511,5.1776804,-3. 6194882,2.2128746,-1.7235341,0.7554259,0.472831,-3.1810359,4.399196,-5 .7560427,0.7509271,-1.7980915,-0.8825272,-1.1311988,0.7763968,-1.08853 84,1.881516,-2.0778499,-1.0582218,3.2685131,1.895889,1.1689535,-1.6912 972,-0.447996,0.4557996,1.7845345,2.6823062,3.1537302,-0.7338417,-1.48 75103,1.1827515,-1.1970081,-0.4070932,-0.7243774,1.5225715,1.6590659,- 1.4236669,0.7723389,-0.2761288,-0.4056309,-2.0314514,0.1194603,0.73512 35,0.3284554,-0.4674995,-0.6036356,0.0408237,-2.0976601,-0.9708127,-0. 3019425,0.2005054,-0.4684736,0.726954,-1.8321661,-10.290889,-2.1871348 ,-2.0846678,-1.7538338,0.2541021,-0.2220462,-0.1381987,-0.7426,-2.0370 653,-7.9281789,-0.2766327,-0.2899693,-0.3549839,0.7899436,-0.0430415,0 .8679511,-0.5482608,-1.704145,-0.24003|HyperPolar=42.4981649,-4.184747 8,-3.7710474,-24.0097088,14.9177973,8.1996424,7.634917,7.2081166,-0.89 72049,18.4820684|PG=C01 [X(C5H10S1)]|NImag=0||0.11971764,-0.08455490,0 .16783327,0.00240793,-0.00398993,0.22966156,-0.04041052,0.00756546,-0. 01473997,0.48445671,0.00698010,-0.04805240,0.02860426,-0.01667067,0.58 793919,0.00425655,0.00245579,-0.12190830,-0.03902779,0.00299916,0.3515 5533,0.00262452,-0.00062686,-0.00401498,-0.17622828,-0.00222118,-0.030 68899,0.47684040,0.00052585,0.00199163,0.00010907,-0.00234866,-0.08456 860,-0.00144778,0.04767845,0.53524242,-0.02538506,0.00127007,-0.028738 79,-0.03929865,-0.00183247,-0.08546928,-0.02498494,-0.02838907,0.57413 895,0.00164713,0.00014836,0.00151672,-0.02209580,0.02703111,0.00686755 ,-0.11042908,0.04151343,0.01667258,0.57814062,0.00000780,-0.00054179,- 0.00071227,0.00577835,0.00096802,0.00423885,0.04130689,-0.14791384,-0. 02420755,0.04361004,0.52595320,0.00160679,-0.00064376,-0.00046344,-0.0 0540759,0.01151901,0.00702936,0.01376592,-0.02302911,-0.09220767,0.035 22298,-0.02833693,0.48388892,-0.02053342,0.01103117,-0.00425474,0.0010 7890,-0.00195561,0.00030442,-0.00042614,0.00050989,0.02010445,-0.08487 649,0.00092785,0.01193712,0.51123118,0.02720681,-0.00838913,0.00813993 ,-0.00259916,0.00191266,0.00104367,0.00307451,-0.00069037,-0.02952542, -0.00059113,-0.08364096,-0.00315846,-0.00160334,0.60538046,0.00601112, -0.00146824,0.00479992,-0.00065244,0.00087371,0.00069252,0.00683811,-0 .00682523,-0.01220286,0.00987149,-0.00134019,-0.18203472,-0.03478130,- 0.00715450,0.46961169,-0.06354742,0.04114212,0.01020205,0.00282784,0.0 0227244,0.00276354,0.00011825,-0.00039125,0.00045776,0.00440565,-0.000 66722,-0.00726800,-0.16273475,-0.01049261,-0.04162380,0.41231962,0.041 71319,-0.09786759,-0.01304242,0.00180340,0.00024394,-0.00221919,-0.001 09846,-0.00045648,0.00024649,-0.00137044,0.00098082,0.00076225,-0.0173 8742,-0.07724426,-0.00405266,0.08531009,0.44447879,-0.00878534,0.01311 306,-0.04895485,0.01960086,-0.02531484,-0.00851697,-0.00045829,0.00010 756,0.00402231,-0.03271156,-0.00197505,-0.01948495,-0.04589682,-0.0011 3841,-0.10628752,-0.01758612,-0.03985826,0.56715209,0.00337179,0.00250 095,-0.00044586,-0.11629304,-0.10453560,0.03823216,-0.01663915,-0.0265 2651,0.00899156,0.00148582,-0.00186212,0.00061559,-0.00020615,0.000299 19,0.00001428,-0.00089001,-0.00067757,0.00022557,0.12445529,0.00217231 ,0.00272149,-0.00084239,-0.10376624,-0.22241250,0.06060660,0.00038722, -0.00004821,-0.00033574,0.00060093,0.00103308,-0.00015881,0.00014161,- 0.00004470,0.00005886,0.00037182,0.00179640,-0.00029045,0.11504616,0.2 3568799,0.01013716,0.02024685,-0.02415652,0.04425833,0.06614798,-0.063 96982,-0.00709526,-0.01054041,0.00495920,0.00062915,-0.00010290,-0.000 22517,0.00002656,-0.00045621,-0.00042545,-0.00113789,0.00132758,0.0020 9524,-0.03863095,-0.06727178,0.07610299,0.00078035,-0.00114876,0.00109 126,-0.11397491,0.10829104,0.04035630,-0.01542760,0.02611096,0.0102828 8,-0.00509559,-0.00248895,-0.00382041,0.00016872,-0.00015918,-0.000538 75,-0.00012275,-0.00030883,-0.00059345,0.00889365,-0.01352277,-0.00603 024,0.12292470,-0.00187172,0.00235198,0.00020658,0.10861113,-0.2282634 7,-0.06565457,-0.00201244,0.00175001,0.00088537,0.00002276,0.00087972, 0.00034074,-0.00015072,0.00013872,0.00026243,-0.00008135,0.00018319,0. 00072674,0.01323379,-0.02081106,-0.00834737,-0.11799661,0.24187530,0.0 1360205,-0.02171406,-0.01035016,0.04304067,-0.06871749,-0.06867930,-0. 00650617,0.01155247,0.00479641,-0.00255847,-0.00065962,-0.00081283,-0. 00069444,0.00047859,-0.00010913,-0.00095370,0.00148325,-0.00838161,-0. 00571139,0.00822587,0.00433029,-0.04200758,0.07097627,0.07788560,-0.00 442858,0.00017158,-0.00457733,0.00018679,0.00088185,-0.03135855,-0.050 03163,-0.00217784,0.01425308,-0.00151044,-0.00092855,0.01911458,-0.001 66862,0.00356527,-0.00001792,-0.00059419,0.00073976,0.00044061,0.00106 124,-0.00043810,0.00073331,0.00137010,0.00031173,0.00048544,0.05518009 ,0.00072283,0.00109041,0.00064796,-0.00079611,-0.00053133,-0.00054241, -0.00200819,-0.04996604,0.00449736,0.00234309,-0.00070060,-0.02907147, 0.00311724,-0.00429593,0.00041011,0.00042901,-0.00020904,0.00013112,0. 00020286,0.00005573,-0.00008091,-0.00008353,0.00000987,0.00029038,-0.0 0195294,0.05173601,-0.00272042,-0.00046975,-0.00013276,-0.00022955,0.0 0094977,-0.01264400,0.01523497,0.00376013,-0.30088033,0.00097340,0.000 40106,-0.00952585,0.00129398,-0.00226461,0.00140091,0.00029840,0.00055 339,0.00058966,-0.00022585,-0.00044798,0.00055906,-0.00012343,0.000441 04,0.00054486,-0.01514242,-0.00325668,0.32764710,0.00206208,0.00069043 ,0.00119265,-0.01830911,-0.02807250,0.00882101,-0.10207294,-0.09899768 ,0.03171193,0.00871841,0.01711152,-0.00529523,0.00059905,-0.00026893,- 0.00067465,-0.00016229,0.00009187,-0.00031083,-0.00576785,0.00041204,- 0.00305389,0.00093980,0.00025899,0.00045468,-0.00100265,-0.00076812,0. 00071134,0.11577182,0.00084445,0.00039423,-0.00017005,-0.00016604,0.00 067239,-0.00001641,-0.10037804,-0.23271978,0.05826987,-0.01159007,-0.0 2440908,0.00734332,-0.00103095,0.00074552,0.00125366,0.00011026,-0.000 07704,-0.00030059,0.00038977,0.00126431,0.00031124,-0.00037721,0.00071 438,-0.00026406,0.00055954,0.00062787,0.00059540,0.10716465,0.25445543 ,0.00011284,-0.00057954,0.00168018,-0.00757836,-0.01142687,0.00178992, 0.03354983,0.05974326,-0.07114394,-0.00508952,-0.00934740,0.00245943,- 0.00093401,-0.00076750,0.00100574,0.00007881,-0.00009792,-0.00022316,- 0.00272206,-0.00034029,-0.00004750,0.00070514,0.00024185,0.00010394,0. 01542595,0.02793291,-0.00816393,-0.03480808,-0.06435144,0.07220548,-0. 00013922,-0.00014883,0.00007078,0.00162779,0.00064243,-0.00050735,0.00 768959,0.01669284,-0.00611838,-0.09916992,-0.09113501,0.03364970,-0.00 229456,-0.00299500,0.00154820,0.00051055,0.00095896,-0.00055302,-0.000 11446,-0.00043143,0.00015404,0.00019654,-0.00020214,0.00015644,0.00058 938,-0.00087022,-0.00034672,-0.00142116,0.00357329,0.00100946,0.104311 95,0.00023003,-0.00000260,0.00005690,-0.00183369,0.00085319,0.00027369 ,-0.01169391,-0.02516393,0.00818754,-0.09095579,-0.22334409,0.06776911 ,0.00075276,0.00160774,-0.00049984,-0.00004240,0.00001301,-0.00032812, 0.00132560,0.00056631,0.00015054,0.00007446,0.00042759,-0.00028912,-0. 00014151,0.00090356,-0.00041071,0.00367297,-0.00346660,-0.00215735,0.0 9902825,0.24620771,-0.00017199,-0.00012778,-0.00009074,-0.00010766,0.0 0054788,-0.00011550,-0.00488974,-0.01000448,0.00319856,0.03353484,0.06 768172,-0.07542082,0.01610849,0.02970315,-0.01358901,0.00127570,0.0010 9290,0.00184192,-0.00009979,0.00021956,0.00007435,-0.00016154,-0.00002 080,-0.00007596,-0.00060502,0.00019488,0.00049777,0.00170845,-0.002027 05,0.00020252,-0.04052855,-0.07279665,0.08416641,0.00029694,-0.0002704 9,0.00039946,-0.00029475,0.00408702,0.00229362,-0.01623129,-0.00142411 ,-0.00686857,-0.26265578,-0.01117275,-0.09749617,0.00458184,0.00000829 ,0.00248805,0.00100579,0.00013231,0.00069835,0.00048926,-0.00006142,0. 00003017,-0.00108417,0.00012286,-0.00075371,0.00026918,-0.00044057,0.0 0049170,0.00084501,0.00021899,-0.00018164,-0.01310539,-0.00108335,-0.0 0544655,0.28449397,-0.00023681,0.00009091,-0.00028067,0.00156890,-0.00 467954,-0.00274360,0.02679991,0.00054277,0.01171115,-0.01186171,-0.050 49903,-0.00416015,-0.00105249,-0.00069258,0.00042208,-0.00005812,0.000 41052,-0.00081598,0.00030046,0.00014362,-0.00004913,0.00158843,0.00006 999,0.00058361,-0.00073915,0.00111990,0.00008552,-0.00061611,0.0009415 5,0.00065340,-0.02570185,-0.00101119,-0.01220683,0.00975514,0.05280211 ,0.00037787,-0.00029708,0.00020765,0.00134250,-0.00207980,-0.00042150, 0.01036071,0.00103806,0.00443255,-0.09705466,-0.00382430,-0.09282907,- 0.03214775,-0.00214629,-0.01514516,0.00338514,-0.00015943,-0.00681210, -0.00028878,-0.00005828,-0.00002355,0.00069921,-0.00029995,0.00041287, 0.00015429,0.00062513,0.00060639,-0.00043350,0.00032890,0.00014335,0.0 1032924,-0.00020587,0.00465886,0.10500106,0.00698021,0.10298669,-0.004 92339,0.00083152,-0.00219473,0.00065516,-0.00019678,-0.00080373,0.0009 5182,-0.00068345,0.00057676,-0.00178892,0.00217383,0.00141695,-0.12465 244,0.10963675,0.03347069,-0.01758796,0.02370769,0.00545362,-0.0000108 9,-0.00000269,0.00016198,0.00011473,-0.00006198,0.00000122,0.00017538, 0.00015963,-0.00014308,-0.00008385,0.00027843,0.00005423,-0.00011946,0 .00000405,-0.00005413,0.00062242,-0.00045452,0.00007565,0.13475205,0.0 0016642,0.00180937,-0.00000834,-0.00040228,-0.00004407,0.00010312,-0.0 0021703,0.00114407,-0.00059811,-0.00045529,-0.00061896,0.00068443,0.10 934553,-0.21438396,-0.04796935,-0.00173748,0.00141581,0.00092935,0.000 03755,-0.00002265,0.00001453,0.00003491,-0.00006549,0.00001106,0.00041 224,-0.00006361,-0.00001934,-0.00019195,0.00043176,0.00020525,0.000005 92,0.00078538,-0.00041510,-0.00033398,-0.00000478,-0.00044269,-0.12196 948,0.22976768,-0.00397869,0.00116488,-0.00035689,-0.00033070,-0.00006 748,-0.00082467,-0.00074692,0.00206765,-0.00665951,0.01914643,-0.02910 133,-0.00932908,0.03256666,-0.04717284,-0.06184133,-0.00829458,0.01265 904,0.00318361,0.00011232,0.00002246,0.00017638,0.00013485,-0.00004645 ,0.00020772,0.00147286,-0.00162538,-0.00071334,-0.00025662,0.00007970, 0.00009389,0.00015334,0.00054481,0.00132480,-0.00053034,-0.00010739,0. 00137783,-0.03397047,0.05311719,0.07004326,0.00248436,-0.00053023,0.00 048569,-0.00030383,0.00034205,0.00010058,-0.00015642,-0.00083668,-0.00 014957,-0.00156225,-0.00212601,0.00121487,-0.10987213,-0.09830985,0.04 160835,-0.01820972,-0.02564830,0.00863131,0.00011502,-0.00002243,-0.00 016607,-0.00000407,0.00000809,0.00007981,0.00005443,0.00017936,-0.0000 4866,-0.00008232,0.00034901,0.00033300,0.00101364,-0.00007278,0.000416 49,0.00046756,0.00044867,0.00012531,0.00985883,0.01458913,-0.00663223, 0.12010828,0.00058447,0.00161090,0.00015389,-0.00007687,0.00008466,-0. 00007583,0.00039789,0.00091904,-0.00033047,0.00146192,0.00148739,-0.00 026592,-0.10090502,-0.21945334,0.06737403,-0.00019259,-0.00265133,0.00 001928,0.00004015,-0.00020848,0.00005858,-0.00000356,-0.00002321,0.000 01145,-0.00003623,0.00011834,0.00007892,-0.00041950,0.00035892,0.00008 026,0.00052652,0.00125508,-0.00064440,0.00023910,0.00016765,0.00057092 ,-0.01273910,-0.02084719,0.00824005,0.11139760,0.23583252,0.00075250,- 0.00005509,0.00004124,-0.00003241,-0.00008326,-0.00024332,-0.00019303, 0.00146033,0.00158768,0.01710226,0.02866716,-0.01315637,0.04231798,0.0 6783857,-0.07661116,-0.00916436,-0.01458310,0.00501419,-0.00020163,-0. 00005571,-0.00003050,0.00009801,-0.00003865,0.00009474,-0.00052278,-0. 00017084,0.00026903,0.00009514,-0.00118356,-0.00001728,0.00079532,-0.0 0075765,-0.00695396,-0.00052741,-0.00005852,0.00129470,-0.00468538,-0. 00642279,0.00244964,-0.04273825,-0.07430494,0.08649195,-0.00233980,0.0 0067962,0.01572106,-0.00322938,0.00407525,0.00012042,-0.00036937,0.000 25071,-0.00030429,-0.00616059,-0.00047459,-0.00095842,0.00499504,-0.00 098179,-0.03173789,-0.05105949,-0.00202176,0.03823924,0.00002017,-0.00 008614,-0.00048175,0.00037611,-0.00005216,0.00172106,0.00016341,-0.000 13085,-0.00001322,0.00009773,-0.00007075,0.00000786,0.00002832,0.00021 161,0.00009369,0.00010770,-0.00017849,-0.00199457,0.00126387,0.0002691 6,0.00064053,0.00106632,-0.00019382,0.00059262,0.05705838,0.00376358,- 0.00206769,-0.02217122,0.00395642,-0.00551937,-0.00011725,0.00024571,0 .00000861,0.00059200,-0.00032812,0.00053334,0.00017023,-0.00023827,-0. 00025852,-0.00258822,-0.00222900,-0.04626744,-0.00515674,0.00018582,0. 00008624,0.00003447,-0.00013844,0.00039824,-0.00215428,-0.00008164,0.0 0009414,0.00005725,-0.00008374,0.00000992,-0.00000626,0.00006404,0.000 18808,-0.00044875,0.00011586,0.00034232,0.00004149,-0.00003082,0.00018 012,0.00042593,0.00043594,0.00002205,-0.00031441,-0.00177621,0.0501400 7,0.00169734,-0.00140157,-0.00281028,0.00041104,-0.00092671,0.00042756 ,-0.00015082,0.00037416,0.00055906,-0.00392375,-0.00012522,0.00059855, 0.00259650,0.00009175,-0.01361765,0.03548253,-0.00214881,-0.31359089,- 0.00005459,0.00002457,0.00030706,-0.00016585,0.00014917,-0.00007227,0. 00015097,0.00002298,-0.00000059,0.00002692,-0.00005570,-0.00004019,0.0 0004752,0.00002634,0.00033177,0.00020887,-0.00027113,-0.00105132,-0.00 002941,0.00053013,0.00048085,0.00003184,-0.00042562,0.00066975,-0.0372 3636,0.00390984,0.33548719,0.00333755,0.02251887,-0.00286000,0.0003064 2,-0.00095095,-0.00172972,-0.00021267,0.00010405,0.00005847,0.00094724 ,-0.00006105,0.00170135,-0.01539002,-0.02578983,0.00817647,-0.10627913 ,-0.10594449,0.03360586,0.00002930,-0.00080087,0.00046533,-0.00005560, -0.00014022,-0.00035592,0.00018611,-0.00010349,-0.00001044,-0.00013173 ,0.00012466,0.00003655,0.00039642,0.00052369,-0.00107268,0.00019172,0. 00043774,0.00006828,0.00077265,0.00044664,0.00051357,-0.00497772,-0.00 008096,-0.00368859,-0.00201841,-0.00386113,0.00090725,0.12289787,0.001 74560,-0.02297299,0.00329871,-0.00062392,0.00139725,0.00109616,0.00036 554,-0.00007129,-0.00044102,0.00042093,-0.00016720,0.00023553,-0.00150 222,-0.00069133,0.00124336,-0.11374372,-0.22474928,0.06015136,0.000039 49,0.00019244,-0.00144308,0.00012803,0.00036425,0.00018569,-0.00014600 ,0.00001073,-0.00005340,0.00001606,0.00005622,0.00021764,-0.00000779,0 .00018075,-0.00074825,0.00010710,0.00025579,-0.00007100,-0.00065307,0. 00051653,-0.00020081,-0.00020359,0.00132701,0.00006246,0.00048023,0.00 210990,0.00022580,0.11357733,0.24224122,0.00007934,-0.00750383,0.00157 216,-0.00124828,-0.00119283,0.00129797,-0.00002039,0.00002339,-0.00039 234,-0.00019943,-0.00125602,0.00151370,-0.00854712,-0.01351143,0.00435 322,0.03208452,0.05803689,-0.07164697,0.00018942,0.00064352,0.00027394 ,0.00007361,0.00017760,0.00010483,-0.00000707,-0.00000514,-0.00005399, 0.00011069,0.00018680,-0.00004846,0.00014000,0.00043636,-0.00005097,0. 00019310,0.00025743,0.00016181,0.00066984,0.00028066,0.00038683,-0.003 29247,-0.00054016,-0.00090033,0.01559002,0.02772593,-0.00767860,-0.035 81578,-0.06375915,0.07110719||0.00002788,-0.00001945,0.00002666,-0.000 01870,0.00001510,-0.00005324,0.00000952,0.00002636,0.00003215,-0.00000 762,-0.00001353,0.00000414,0.00003550,-0.00000806,-0.00002123,-0.00003 850,0.00004157,-0.00001155,0.00000706,-0.00000131,0.00000768,0.0000056 8,0.00001312,0.00000579,-0.00001880,-0.00001175,0.00000841,0.00000103, -0.00001491,-0.00000337,-0.00001000,0.00000124,-0.00000566,0.00000526, -0.00000452,0.00000560,-0.00001280,-0.00001960,-0.00000372,-0.00000694 ,-0.00000447,0.00001290,0.00001242,0.00000414,-0.00000809,0.00000899,- 0.00000393,0.00000354|||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 50 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 01:57:21 2010.