Entering Gaussian System, Link 0=g03 Input=b00020.gjf Output=b00020.log Initial command: l1.exe .\gxx.inp b00020.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5512. 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 18-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; -------------------- Bicyclo[3.2.1]octane -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25081 -0.14181 -0.40333 C -1.2458 -0.12748 1.14028 C 0.18613 -0.17043 1.70986 C 1.14408 0.7852 0.9711 C 0.96739 0.70531 -0.56036 C -0.48168 1.0911 -0.91814 H -2.28559 -0.17301 -0.76496 H -1.75815 0.7824 1.48428 H -1.82315 -0.97645 1.53072 H 0.17552 0.05634 2.78339 H 0.57131 -1.19492 1.62408 H 0.96056 1.82066 1.29183 H 2.18154 0.55293 1.24722 H 1.70711 1.35178 -1.04761 H -0.80694 2.02935 -0.45126 H -0.59997 1.19943 -2.00467 C 1.0495 -0.75414 -1.08202 C -0.40698 -1.31034 -0.97896 H 1.38806 -0.76078 -2.12443 H 1.76959 -1.35397 -0.51333 H -0.47029 -2.20939 -0.35491 H -0.7806 -1.58885 -1.97099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250809 -0.141812 -0.403332 2 6 0 -1.245797 -0.127485 1.140278 3 6 0 0.186128 -0.170427 1.709862 4 6 0 1.144082 0.785203 0.971101 5 6 0 0.967391 0.705310 -0.560358 6 6 0 -0.481683 1.091103 -0.918138 7 1 0 -2.285592 -0.173010 -0.764964 8 1 0 -1.758145 0.782398 1.484279 9 1 0 -1.823151 -0.976450 1.530719 10 1 0 0.175518 0.056345 2.783393 11 1 0 0.571305 -1.194925 1.624080 12 1 0 0.960563 1.820665 1.291826 13 1 0 2.181545 0.552931 1.247224 14 1 0 1.707107 1.351783 -1.047614 15 1 0 -0.806944 2.029353 -0.451255 16 1 0 -0.599970 1.199435 -2.004669 17 6 0 1.049497 -0.754143 -1.082018 18 6 0 -0.406976 -1.310339 -0.978955 19 1 0 1.388064 -0.760780 -2.124429 20 1 0 1.769589 -1.353972 -0.513327 21 1 0 -0.470288 -2.209390 -0.354907 22 1 0 -0.780599 -1.588846 -1.970992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543685 0.000000 3 C 2.555621 1.541648 0.000000 4 C 2.912718 2.563814 1.541647 0.000000 5 C 2.379639 2.912715 2.555619 1.543687 0.000000 6 C 1.541642 2.511156 2.990622 2.511157 1.541641 7 H 1.096598 2.170990 3.497738 3.961661 3.375679 8 H 2.162089 1.099420 2.176915 2.947250 3.408083 9 H 2.182831 1.098419 2.172318 3.495864 3.871439 10 H 3.496983 2.180311 1.097272 2.180310 3.496983 11 H 2.922250 2.162256 1.097868 2.162259 2.922250 12 H 3.408084 2.947249 2.176914 1.099420 2.162094 13 H 3.871441 3.495865 2.172319 1.098419 2.182829 14 H 3.375676 3.961659 3.497739 2.170995 1.096597 15 H 2.216589 2.716159 3.239699 2.716156 2.216587 16 H 2.187878 3.473975 4.036362 3.473976 2.187878 17 C 2.475272 3.255714 2.980055 2.567845 1.552054 18 C 1.552048 2.567862 2.980086 3.255733 2.475268 19 H 3.210755 4.242240 4.061399 3.468702 2.184652 20 H 3.256415 3.651196 2.975013 2.677846 2.210515 21 H 2.210529 2.677932 2.975151 3.651312 3.256471 22 H 2.184620 3.468716 4.061424 4.242219 3.210687 6 7 8 9 10 6 C 0.000000 7 H 2.208061 0.000000 8 H 2.737930 2.500020 0.000000 9 H 3.474365 2.475789 1.760661 0.000000 10 H 3.899227 4.324408 2.440062 2.574982 0.000000 11 H 3.577371 3.861827 3.058707 2.406214 1.751094 12 H 2.737932 4.329278 2.916575 3.953477 2.440060 13 H 3.474364 4.952899 3.953480 4.296157 2.574986 14 H 2.208058 4.283285 4.329278 4.952897 4.324411 15 H 1.097309 2.671182 2.491178 3.741089 3.914197 16 H 1.098306 2.502358 3.699735 4.327772 4.983329 17 C 2.403394 3.400155 4.102400 3.889462 4.045013 18 C 2.403374 2.206470 3.503245 2.900948 4.045045 19 H 2.894920 3.960981 5.030189 4.870167 5.121003 20 H 3.348207 4.231133 4.582512 4.150714 3.924082 21 H 3.348226 2.758681 3.740585 2.627920 3.924225 22 H 2.894820 2.392509 4.303172 3.704582 5.121034 11 12 13 14 15 11 H 0.000000 12 H 3.058708 0.000000 13 H 2.406219 1.760663 0.000000 14 H 3.861827 2.500031 2.475790 0.000000 15 H 4.074623 2.491177 3.741085 2.671179 0.000000 16 H 4.502517 3.699738 4.327771 2.502353 1.773329 17 C 2.783149 3.503238 2.900921 2.206481 3.404714 18 C 2.783190 4.102413 3.889485 3.400141 3.404700 19 H 3.860945 4.303186 3.704524 2.392539 3.924591 20 H 2.455542 3.740510 2.627837 2.758709 4.253147 21 H 2.455696 4.582620 4.150838 4.231175 4.253182 22 H 3.861005 5.030148 4.870156 3.960885 3.924495 16 17 18 19 20 16 H 0.000000 17 C 2.718178 0.000000 18 C 2.718143 1.562463 0.000000 19 H 2.794470 1.096035 2.199158 0.000000 20 H 3.789301 1.096238 2.226241 1.758718 0.000000 21 H 3.789277 2.226248 1.096238 2.946719 2.402891 22 H 2.794329 2.199149 1.096037 2.326443 2.946763 21 22 21 H 0.000000 22 H 1.758721 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394873 1.189815 0.419198 2 6 0 -1.104923 1.281932 0.065514 3 6 0 -1.611407 0.000030 -0.625049 4 6 0 -1.104984 -1.281882 0.065540 5 6 0 0.394819 -1.189824 0.419219 6 6 0 0.611849 -0.000001 1.375188 7 1 0 0.727626 2.141636 0.850289 8 1 0 -1.673138 1.458336 0.990034 9 1 0 -1.290358 2.148101 -0.584016 10 1 0 -2.707743 0.000055 -0.670362 11 1 0 -1.268660 0.000013 -1.668044 12 1 0 -1.673209 -1.458239 0.990062 13 1 0 -1.290454 -2.148056 -0.583972 14 1 0 0.727536 -2.141649 0.850327 15 1 0 -0.077818 0.000020 2.228678 16 1 0 1.635808 -0.000021 1.772410 17 6 0 1.258855 -0.781267 -0.803644 18 6 0 1.258924 0.781196 -0.803626 19 1 0 2.279343 -1.163311 -0.685574 20 1 0 0.871693 -1.201449 -1.739213 21 1 0 0.871888 1.201442 -1.739218 22 1 0 2.279442 1.163132 -0.685452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7123670 2.4030753 1.9661134 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.746201438090 2.248423967258 0.792168766090 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.746201438090 2.248423967258 0.792168766090 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.746201438090 2.248423967258 0.792168766090 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.746201438090 2.248423967258 0.792168766090 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.088000998265 2.422500660261 0.123804245963 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.088000998265 2.422500660261 0.123804245963 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.088000998265 2.422500660261 0.123804245963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.088000998265 2.422500660261 0.123804245963 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.045117872595 0.000056509492 -1.181171367868 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.045117872595 0.000056509492 -1.181171367868 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.045117872595 0.000056509492 -1.181171367868 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.045117872595 0.000056509492 -1.181171367868 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.088116232230 -2.422405393098 0.123853589066 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.088116232230 -2.422405393098 0.123853589066 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.088116232230 -2.422405393098 0.123853589066 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.088116232230 -2.422405393098 0.123853589066 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.746099127808 -2.248441891745 0.792209952241 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.746099127808 -2.248441891745 0.792209952241 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.746099127808 -2.248441891745 0.792209952241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.746099127808 -2.248441891745 0.792209952241 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.156227637647 -0.000002779733 2.598729354978 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.156227637647 -0.000002779733 2.598729354978 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.156227637647 -0.000002779733 2.598729354978 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.156227637647 -0.000002779733 2.598729354978 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.375014337271 4.047104979826 1.606812462865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.375014337271 4.047104979826 1.606812462865 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.161773466786 2.755855771527 1.870893177574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.161773466786 2.755855771527 1.870893177574 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.438423067631 4.059321766373 -1.103629864748 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.438423067631 4.059321766373 -1.103629864748 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.116892152387 0.000104653603 -1.266801131513 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.116892152387 0.000104653603 -1.266801131513 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.397419611119 0.000025460881 -3.152147132220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.397419611119 0.000025460881 -3.152147132220 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.161907554442 -2.755672650054 1.870946826326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.161907554442 -2.755672650054 1.870946826326 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.438604241619 -4.059237741973 -1.103546598501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.438604241619 -4.059237741973 -1.103546598501 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.374843449195 -4.047130696704 1.606885115481 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.374843449195 -4.047130696704 1.606885115481 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -0.147055306775 0.000038526789 4.211591288356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -0.147055306775 0.000038526789 4.211591288356 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 3.091228941214 -0.000039074311 3.349369581313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 3.091228941214 -0.000039074311 3.349369581313 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 45 S 6 bf 111 - 111 2.378891398154 -1.476380735810 -1.518666218462 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 C17 Shell 46 SP 3 bf 112 - 115 2.378891398154 -1.476380735810 -1.518666218462 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 C17 Shell 47 SP 1 bf 116 - 119 2.378891398154 -1.476380735810 -1.518666218462 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 48 D 1 bf 120 - 125 2.378891398154 -1.476380735810 -1.518666218462 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 49 S 6 bf 126 - 126 2.379022401479 1.476246005533 -1.518633010133 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 C18 Shell 50 SP 3 bf 127 - 130 2.379022401479 1.476246005533 -1.518633010133 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 C18 Shell 51 SP 1 bf 131 - 134 2.379022401479 1.476246005533 -1.518633010133 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 52 D 1 bf 135 - 140 2.379022401479 1.476246005533 -1.518633010133 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 53 S 3 bf 141 - 141 4.307333738575 -2.198338589265 -1.295546546232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 54 S 1 bf 142 - 142 4.307333738575 -2.198338589265 -1.295546546232 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 55 S 3 bf 143 - 143 1.647261458784 -2.270409122242 -3.286637001719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 56 S 1 bf 144 - 144 1.647261458784 -2.270409122242 -3.286637001719 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 57 S 3 bf 145 - 145 1.647630482950 2.270397264034 -3.286646010760 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 58 S 1 bf 146 - 146 1.647630482950 2.270397264034 -3.286646010760 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 59 S 3 bf 147 - 147 4.307521592236 2.198001398567 -1.295316037469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 60 S 1 bf 148 - 148 4.307521592236 2.198001398567 -1.295316037469 0.1612777588D+00 0.1000000000D+01 There are 148 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. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 410.3400476239 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -313.291047645 A.U. after 13 cycles Convg = 0.2461D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 69 IRICut= 69 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 69 degrees of freedom in the 1st order CPHF. 66 vectors were produced by pass 0. AX will form 66 AO Fock derivatives at one time. 66 vectors were produced by pass 1. 66 vectors were produced by pass 2. 66 vectors were produced by pass 3. 66 vectors were produced by pass 4. 24 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.58D-15 Conv= 1.00D-12. Inverted reduced A of dimension 357 with in-core refinement. Isotropic polarizability for W= 0.000000 77.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17706 -10.17705 -10.17356 -10.17216 -10.17214 Alpha occ. eigenvalues -- -10.17174 -10.17156 -10.16868 -0.84776 -0.75339 Alpha occ. eigenvalues -- -0.73839 -0.69676 -0.62947 -0.59592 -0.54110 Alpha occ. eigenvalues -- -0.52232 -0.48962 -0.46360 -0.43692 -0.40678 Alpha occ. eigenvalues -- -0.39957 -0.38096 -0.37924 -0.36516 -0.33871 Alpha occ. eigenvalues -- -0.32769 -0.31606 -0.30559 -0.29840 -0.28890 Alpha occ. eigenvalues -- -0.28645 Alpha virt. eigenvalues -- 0.07639 0.10366 0.12660 0.13377 0.14438 Alpha virt. eigenvalues -- 0.15028 0.17042 0.17474 0.17737 0.18201 Alpha virt. eigenvalues -- 0.18396 0.19508 0.20479 0.21495 0.22284 Alpha virt. eigenvalues -- 0.22353 0.24312 0.25156 0.26741 0.28385 Alpha virt. eigenvalues -- 0.29501 0.31786 0.33937 0.51830 0.52926 Alpha virt. eigenvalues -- 0.53402 0.56023 0.56199 0.56832 0.61349 Alpha virt. eigenvalues -- 0.64106 0.64582 0.64647 0.65614 0.66583 Alpha virt. eigenvalues -- 0.70018 0.70229 0.71063 0.74086 0.77890 Alpha virt. eigenvalues -- 0.79474 0.79476 0.83036 0.83320 0.86601 Alpha virt. eigenvalues -- 0.86907 0.88022 0.88399 0.89653 0.91405 Alpha virt. eigenvalues -- 0.92845 0.94739 0.95520 0.95793 0.95855 Alpha virt. eigenvalues -- 0.97087 0.98340 1.00731 1.02419 1.12354 Alpha virt. eigenvalues -- 1.17431 1.22834 1.31408 1.34562 1.38045 Alpha virt. eigenvalues -- 1.46646 1.54636 1.56669 1.62511 1.66001 Alpha virt. eigenvalues -- 1.67572 1.69266 1.70505 1.74274 1.79568 Alpha virt. eigenvalues -- 1.82334 1.83078 1.87609 1.89739 1.96677 Alpha virt. eigenvalues -- 1.99198 2.00149 2.02153 2.05719 2.06505 Alpha virt. eigenvalues -- 2.06925 2.11506 2.15134 2.16089 2.20279 Alpha virt. eigenvalues -- 2.23888 2.25269 2.26739 2.32375 2.37895 Alpha virt. eigenvalues -- 2.40977 2.42932 2.43266 2.44623 2.48838 Alpha virt. eigenvalues -- 2.56712 2.63216 2.64712 2.66505 2.68597 Alpha virt. eigenvalues -- 2.71000 2.73211 2.79522 2.85271 4.14311 Alpha virt. eigenvalues -- 4.28354 4.30598 4.32118 4.54166 4.58249 Alpha virt. eigenvalues -- 4.64494 4.75667 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17706 -10.17705 -10.17356 -10.17216 -10.17214 1 1 C 1S -0.69627 0.70785 -0.00126 -0.01431 -0.01428 2 2S -0.03645 0.03572 -0.00024 -0.00098 -0.00073 3 2PX 0.00016 -0.00006 0.00014 -0.00005 0.00001 4 2PY 0.00051 -0.00017 0.00006 0.00001 0.00005 5 2PZ 0.00010 -0.00012 0.00011 0.00007 -0.00005 6 3S 0.02112 -0.01546 0.00035 0.00387 0.00234 7 3PX -0.00141 0.00037 -0.00052 -0.00189 -0.00142 8 3PY -0.00497 0.00125 -0.00032 -0.00015 0.00078 9 3PZ -0.00223 0.00058 0.00003 -0.00025 -0.00062 10 4XX 0.00584 -0.00627 -0.00005 -0.00015 -0.00010 11 4YY 0.00588 -0.00600 -0.00003 0.00003 0.00000 12 4ZZ 0.00581 -0.00627 -0.00010 -0.00003 0.00007 13 4XY -0.00005 0.00008 0.00003 0.00007 0.00000 14 4XZ -0.00006 0.00003 0.00001 -0.00006 0.00000 15 4YZ -0.00001 0.00011 0.00002 0.00001 0.00003 16 2 C 1S -0.01411 0.01446 0.07029 0.70235 0.69820 17 2S -0.00023 0.00057 0.00320 0.03582 0.03528 18 2PX -0.00023 -0.00002 -0.00001 0.00002 0.00008 19 2PY 0.00003 0.00002 0.00006 -0.00021 0.00001 20 2PZ 0.00003 0.00004 -0.00001 0.00000 0.00003 21 3S -0.00636 0.00306 0.00401 -0.01522 -0.01465 22 3PX -0.00235 0.00171 -0.00080 -0.00085 -0.00066 23 3PY 0.00143 -0.00005 -0.00231 0.00154 0.00120 24 3PZ -0.00055 0.00019 -0.00089 0.00007 0.00031 25 4XX 0.00037 -0.00038 -0.00085 -0.00623 -0.00631 26 4YY 0.00020 -0.00020 -0.00093 -0.00623 -0.00623 27 4ZZ 0.00024 -0.00025 -0.00084 -0.00611 -0.00619 28 4XY 0.00016 -0.00002 -0.00010 0.00003 -0.00001 29 4XZ 0.00009 -0.00005 -0.00009 -0.00007 -0.00001 30 4YZ 0.00001 0.00000 -0.00012 -0.00007 -0.00006 31 3 C 1S 0.00000 -0.00035 0.98807 -0.00004 -0.09983 32 2S 0.00000 -0.00038 0.05005 0.00000 -0.00554 33 2PX 0.00000 -0.00014 0.00017 0.00000 -0.00005 34 2PY 0.00021 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.00005 -0.00001 0.00000 -0.00005 36 3S 0.00001 0.00093 -0.02019 0.00000 0.00972 37 3PX 0.00001 0.00063 -0.00162 0.00000 0.00172 38 3PY 0.00060 -0.00001 0.00000 0.00303 0.00000 39 3PZ 0.00000 0.00006 -0.00109 0.00000 0.00167 40 4XX 0.00000 0.00000 -0.00872 0.00000 0.00065 41 4YY 0.00000 -0.00014 -0.00895 0.00000 0.00035 42 4ZZ 0.00000 -0.00015 -0.00883 0.00000 0.00064 43 4XY 0.00005 0.00000 0.00000 -0.00006 0.00000 44 4XZ 0.00000 0.00009 -0.00011 0.00000 -0.00004 45 4YZ 0.00002 0.00000 0.00000 -0.00017 0.00000 46 4 C 1S 0.01436 0.01421 0.07029 -0.70178 0.69878 47 2S 0.00024 0.00056 0.00320 -0.03579 0.03531 48 2PX 0.00023 -0.00002 -0.00001 -0.00002 0.00008 49 2PY 0.00003 -0.00002 -0.00006 -0.00021 -0.00001 50 2PZ -0.00003 0.00004 -0.00001 0.00000 0.00003 51 3S 0.00641 0.00295 0.00401 0.01521 -0.01467 52 3PX 0.00238 0.00167 -0.00080 0.00085 -0.00066 53 3PY 0.00143 0.00002 0.00231 0.00154 -0.00120 54 3PZ 0.00056 0.00018 -0.00089 -0.00007 0.00031 55 4XX -0.00038 -0.00037 -0.00085 0.00622 -0.00631 56 4YY -0.00020 -0.00020 -0.00093 0.00623 -0.00624 57 4ZZ -0.00025 -0.00025 -0.00084 0.00610 -0.00620 58 4XY 0.00016 0.00002 0.00010 0.00003 0.00001 59 4XZ -0.00009 -0.00005 -0.00009 0.00007 -0.00001 60 4YZ 0.00001 0.00000 0.00012 -0.00007 0.00006 61 5 C 1S 0.70821 0.69589 -0.00126 0.01430 -0.01429 62 2S 0.03705 0.03510 -0.00024 0.00098 -0.00073 63 2PX -0.00016 -0.00005 0.00014 0.00005 0.00001 64 2PY 0.00052 0.00016 -0.00006 0.00001 -0.00005 65 2PZ -0.00010 -0.00011 0.00011 -0.00007 -0.00005 66 3S -0.02138 -0.01510 0.00035 -0.00387 0.00234 67 3PX 0.00141 0.00035 -0.00052 0.00189 -0.00142 68 3PY -0.00499 -0.00116 0.00032 -0.00015 -0.00078 69 3PZ 0.00224 0.00055 0.00003 0.00025 -0.00062 70 4XX -0.00595 -0.00617 -0.00005 0.00015 -0.00010 71 4YY -0.00598 -0.00590 -0.00003 -0.00003 0.00000 72 4ZZ -0.00592 -0.00617 -0.00010 0.00004 0.00007 73 4XY -0.00005 -0.00008 -0.00003 0.00007 0.00000 74 4XZ 0.00006 0.00003 0.00001 0.00006 0.00000 75 4YZ -0.00001 -0.00011 -0.00002 0.00001 -0.00003 76 6 C 1S 0.00015 0.01716 0.00005 0.00000 -0.00283 77 2S 0.00000 0.00058 0.00014 0.00000 -0.00077 78 2PX 0.00000 -0.00001 -0.00005 0.00000 0.00021 79 2PY -0.00033 0.00000 0.00000 -0.00010 0.00000 80 2PZ 0.00000 -0.00007 0.00003 0.00000 0.00013 81 3S 0.00006 0.00701 -0.00088 0.00000 0.00251 82 3PX -0.00001 -0.00065 0.00072 0.00000 -0.00144 83 3PY -0.00318 0.00003 0.00000 -0.00009 0.00000 84 3PZ -0.00002 -0.00183 0.00033 0.00000 -0.00108 85 4XX 0.00000 -0.00025 0.00003 0.00000 -0.00010 86 4YY -0.00001 -0.00060 0.00008 0.00000 -0.00016 87 4ZZ 0.00000 -0.00044 -0.00002 0.00000 -0.00011 88 4XY 0.00004 0.00000 0.00000 -0.00003 0.00000 89 4XZ 0.00000 -0.00003 -0.00001 0.00000 0.00008 90 4YZ -0.00009 0.00000 0.00000 -0.00004 0.00000 91 7 H 1S 0.00006 -0.00003 0.00000 -0.00010 -0.00009 92 2S -0.00036 0.00196 0.00037 -0.00004 -0.00024 93 8 H 1S 0.00029 -0.00005 -0.00025 0.00011 0.00009 94 2S 0.00016 0.00004 0.00018 0.00211 0.00184 95 9 H 1S 0.00018 -0.00013 -0.00015 0.00007 0.00004 96 2S -0.00026 -0.00003 0.00025 0.00164 0.00200 97 10 H 1S 0.00000 -0.00005 0.00000 0.00000 -0.00022 98 2S 0.00000 0.00051 0.00242 0.00000 -0.00030 99 11 H 1S 0.00000 0.00000 0.00014 0.00000 -0.00033 100 2S 0.00000 -0.00056 0.00305 0.00000 -0.00040 101 12 H 1S -0.00029 -0.00005 -0.00025 -0.00011 0.00009 102 2S -0.00016 0.00005 0.00018 -0.00211 0.00185 103 13 H 1S -0.00018 -0.00013 -0.00015 -0.00007 0.00004 104 2S 0.00026 -0.00004 0.00025 -0.00163 0.00200 105 14 H 1S -0.00006 -0.00003 0.00000 0.00010 -0.00009 106 2S 0.00040 0.00195 0.00037 0.00004 -0.00024 107 15 H 1S 0.00000 -0.00029 0.00013 0.00000 -0.00020 108 2S 0.00000 -0.00024 0.00005 0.00000 -0.00038 109 16 H 1S 0.00000 -0.00025 -0.00003 0.00000 0.00000 110 2S 0.00000 -0.00006 -0.00023 0.00000 0.00081 111 17 C 1S 0.01220 0.01235 -0.00206 0.00930 -0.00588 112 2S 0.00016 0.00036 -0.00027 0.00087 -0.00035 113 2PX -0.00013 -0.00004 0.00015 -0.00020 0.00005 114 2PY 0.00010 -0.00003 -0.00008 -0.00002 0.00000 115 2PZ 0.00013 0.00006 0.00001 0.00006 -0.00004 116 3S 0.00778 0.00346 0.00066 -0.00187 -0.00005 117 3PX -0.00213 -0.00098 -0.00047 0.00112 -0.00012 118 3PY 0.00048 -0.00046 0.00003 -0.00079 0.00007 119 3PZ 0.00222 0.00098 -0.00007 -0.00019 0.00011 120 4XX -0.00018 -0.00022 -0.00011 0.00004 0.00010 121 4YY -0.00026 -0.00021 -0.00008 0.00003 0.00001 122 4ZZ -0.00033 -0.00033 -0.00006 0.00002 0.00005 123 4XY -0.00003 -0.00008 0.00002 0.00003 0.00004 124 4XZ 0.00007 0.00005 -0.00001 0.00002 0.00001 125 4YZ 0.00010 0.00011 -0.00001 -0.00002 -0.00002 126 18 C 1S -0.01199 0.01255 -0.00205 -0.00930 -0.00588 127 2S -0.00015 0.00037 -0.00027 -0.00087 -0.00035 128 2PX 0.00013 -0.00004 0.00015 0.00020 0.00005 129 2PY 0.00010 0.00003 0.00008 -0.00002 0.00000 130 2PZ -0.00013 0.00007 0.00001 -0.00006 -0.00004 131 3S -0.00772 0.00359 0.00066 0.00187 -0.00005 132 3PX 0.00212 -0.00101 -0.00047 -0.00112 -0.00012 133 3PY 0.00049 0.00045 -0.00003 -0.00079 -0.00007 134 3PZ -0.00221 0.00102 -0.00007 0.00019 0.00011 135 4XX 0.00017 -0.00022 -0.00011 -0.00004 0.00010 136 4YY 0.00025 -0.00022 -0.00008 -0.00003 0.00001 137 4ZZ 0.00033 -0.00034 -0.00006 -0.00002 0.00005 138 4XY -0.00003 0.00008 -0.00002 0.00003 -0.00004 139 4XZ -0.00007 0.00005 -0.00001 -0.00002 0.00001 140 4YZ 0.00010 -0.00011 0.00001 -0.00002 0.00002 141 19 H 1S -0.00026 -0.00013 0.00002 -0.00003 0.00002 142 2S 0.00005 -0.00002 0.00023 -0.00051 0.00012 143 20 H 1S -0.00029 -0.00014 -0.00003 0.00018 -0.00001 144 2S -0.00020 -0.00024 -0.00044 0.00004 0.00011 145 21 H 1S 0.00029 -0.00015 -0.00003 -0.00018 -0.00001 146 2S 0.00020 -0.00024 -0.00044 -0.00004 0.00011 147 22 H 1S 0.00026 -0.00013 0.00002 0.00003 0.00002 148 2S -0.00005 -0.00002 0.00023 0.00051 0.00012 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17174 -10.17156 -10.16868 -0.84776 -0.75339 1 1 C 1S -0.01271 0.01251 -0.01240 -0.09265 0.02354 2 2S -0.00079 0.00084 -0.00075 0.17009 -0.04478 3 2PX -0.00007 -0.00005 0.00003 -0.00354 -0.06913 4 2PY -0.00002 -0.00001 -0.00007 -0.04419 0.02716 5 2PZ 0.00003 0.00007 0.00000 -0.00948 0.00333 6 3S 0.00289 -0.00463 0.00450 0.13200 -0.03610 7 3PX 0.00048 -0.00151 0.00060 -0.00206 -0.01429 8 3PY 0.00043 0.00101 -0.00156 -0.01478 0.00708 9 3PZ -0.00146 0.00124 0.00180 -0.00458 0.00090 10 4XX -0.00003 0.00006 -0.00005 -0.00125 0.00636 11 4YY 0.00002 0.00005 -0.00010 0.00163 -0.00274 12 4ZZ -0.00007 0.00012 -0.00012 -0.00221 -0.00250 13 4XY 0.00006 -0.00002 0.00004 -0.00108 0.00264 14 4XZ 0.00009 -0.00008 -0.00001 -0.00042 0.00464 15 4YZ 0.00002 0.00003 0.00014 0.00015 -0.00044 16 2 C 1S 0.00579 -0.00889 0.00157 -0.06381 -0.08596 17 2S 0.00032 -0.00015 -0.00038 0.11917 0.16290 18 2PX -0.00004 0.00014 -0.00011 0.02734 -0.03654 19 2PY 0.00007 -0.00003 0.00007 -0.02543 -0.04124 20 2PZ 0.00006 -0.00007 -0.00011 0.00057 -0.02187 21 3S -0.00114 -0.00090 0.00200 0.08159 0.13812 22 3PX -0.00037 -0.00051 0.00034 0.00255 -0.00905 23 3PY 0.00023 0.00004 -0.00109 -0.00120 -0.00938 24 3PZ 0.00013 0.00040 0.00036 0.00085 -0.00345 25 4XX -0.00003 0.00017 -0.00011 0.00232 -0.00563 26 4YY -0.00014 0.00022 -0.00008 0.00030 0.00427 27 4ZZ -0.00005 0.00020 -0.00016 -0.00138 -0.00006 28 4XY 0.00001 0.00003 -0.00004 -0.00074 0.00262 29 4XZ 0.00000 0.00002 0.00001 0.00134 0.00000 30 4YZ -0.00001 -0.00004 -0.00004 0.00058 0.00290 31 3 C 1S 0.00191 0.00000 -0.00023 -0.05755 -0.13031 32 2S -0.00024 0.00000 0.00026 0.10704 0.24734 33 2PX -0.00027 0.00000 -0.00003 0.02607 0.00998 34 2PY 0.00000 0.00009 0.00000 0.00000 0.00000 35 2PZ 0.00005 0.00000 -0.00008 0.01932 0.02283 36 3S 0.00163 0.00000 -0.00232 0.08153 0.20551 37 3PX 0.00160 0.00000 -0.00069 0.00422 0.00232 38 3PY 0.00000 0.00007 0.00000 0.00000 0.00000 39 3PZ -0.00013 0.00000 -0.00066 0.00410 -0.00072 40 4XX -0.00020 0.00000 0.00003 0.00015 -0.00151 41 4YY -0.00014 0.00000 0.00009 0.00145 0.00054 42 4ZZ -0.00012 0.00000 -0.00001 -0.00042 -0.00102 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ -0.00001 0.00000 -0.00005 0.00174 0.00074 45 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 46 4 C 1S 0.00578 0.00889 0.00157 -0.06381 -0.08597 47 2S 0.00032 0.00015 -0.00038 0.11917 0.16291 48 2PX -0.00004 -0.00014 -0.00011 0.02734 -0.03654 49 2PY -0.00007 -0.00003 -0.00007 0.02543 0.04125 50 2PZ 0.00006 0.00007 -0.00011 0.00057 -0.02187 51 3S -0.00114 0.00090 0.00200 0.08159 0.13813 52 3PX -0.00037 0.00051 0.00034 0.00255 -0.00905 53 3PY -0.00023 0.00003 0.00109 0.00120 0.00938 54 3PZ 0.00013 -0.00040 0.00036 0.00085 -0.00345 55 4XX -0.00003 -0.00017 -0.00011 0.00232 -0.00563 56 4YY -0.00014 -0.00022 -0.00008 0.00030 0.00427 57 4ZZ -0.00005 -0.00020 -0.00016 -0.00138 -0.00006 58 4XY -0.00001 0.00003 0.00004 0.00074 -0.00262 59 4XZ 0.00000 -0.00002 0.00001 0.00134 0.00000 60 4YZ 0.00001 -0.00004 0.00004 -0.00058 -0.00290 61 5 C 1S -0.01270 -0.01252 -0.01240 -0.09265 0.02353 62 2S -0.00079 -0.00084 -0.00075 0.17009 -0.04477 63 2PX -0.00007 0.00005 0.00003 -0.00354 -0.06913 64 2PY 0.00002 -0.00001 0.00007 0.04419 -0.02716 65 2PZ 0.00003 -0.00007 0.00000 -0.00948 0.00333 66 3S 0.00289 0.00464 0.00450 0.13200 -0.03609 67 3PX 0.00048 0.00151 0.00061 -0.00206 -0.01430 68 3PY -0.00043 0.00101 0.00156 0.01478 -0.00708 69 3PZ -0.00146 -0.00124 0.00180 -0.00458 0.00090 70 4XX -0.00003 -0.00006 -0.00005 -0.00125 0.00636 71 4YY 0.00002 -0.00005 -0.00010 0.00163 -0.00274 72 4ZZ -0.00007 -0.00012 -0.00012 -0.00221 -0.00250 73 4XY -0.00006 -0.00002 -0.00004 0.00108 -0.00264 74 4XZ 0.00009 0.00008 -0.00001 -0.00042 0.00464 75 4YZ -0.00002 0.00003 -0.00014 -0.00015 0.00044 76 6 C 1S -0.00246 0.00000 0.99295 -0.08488 0.04231 77 2S -0.00066 0.00000 0.05057 0.15716 -0.07973 78 2PX -0.00007 0.00000 -0.00006 -0.01016 -0.02315 79 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 80 2PZ 0.00009 0.00000 -0.00026 -0.05293 0.02183 81 3S 0.00194 0.00000 -0.02065 0.10716 -0.06722 82 3PX 0.00056 0.00000 0.00063 -0.00071 -0.00783 83 3PY 0.00000 0.00033 0.00000 0.00000 0.00000 84 3PZ -0.00122 0.00000 0.00259 -0.00575 0.00335 85 4XX -0.00009 0.00000 -0.00868 -0.00230 0.00138 86 4YY -0.00009 0.00000 -0.00896 -0.00023 0.00125 87 4ZZ 0.00008 0.00000 -0.00885 0.00322 -0.00176 88 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XZ -0.00007 0.00000 -0.00006 0.00087 0.00153 90 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 91 7 H 1S -0.00015 0.00013 -0.00020 0.03757 -0.01332 92 2S -0.00023 0.00017 -0.00025 0.00592 -0.00322 93 8 H 1S 0.00001 0.00002 -0.00013 0.02978 0.05048 94 2S 0.00011 -0.00037 -0.00033 0.00336 0.01017 95 9 H 1S 0.00007 0.00005 -0.00003 0.02740 0.04806 96 2S -0.00011 0.00032 0.00048 0.00251 0.00982 97 10 H 1S 0.00009 0.00000 0.00006 0.02339 0.07638 98 2S 0.00061 0.00000 -0.00003 0.00115 0.01698 99 11 H 1S -0.00024 0.00000 0.00014 0.02950 0.07207 100 2S -0.00042 0.00000 -0.00003 0.00578 0.01019 101 12 H 1S 0.00001 -0.00002 -0.00013 0.02978 0.05048 102 2S 0.00011 0.00037 -0.00033 0.00336 0.01017 103 13 H 1S 0.00007 -0.00005 -0.00003 0.02740 0.04807 104 2S -0.00011 -0.00032 0.00048 0.00251 0.00982 105 14 H 1S -0.00015 -0.00013 -0.00020 0.03757 -0.01332 106 2S -0.00023 -0.00017 -0.00025 0.00592 -0.00322 107 15 H 1S -0.00002 0.00000 0.00007 0.03663 -0.01422 108 2S 0.00061 0.00000 0.00252 0.00458 -0.00032 109 16 H 1S -0.00017 0.00000 0.00006 0.03811 -0.03114 110 2S -0.00022 0.00000 0.00253 0.00369 -0.00600 111 17 C 1S 0.70172 0.70243 0.00139 -0.07171 0.07390 112 2S 0.03528 0.03593 -0.00024 0.13332 -0.13965 113 2PX -0.00005 -0.00003 -0.00003 -0.02383 -0.00750 114 2PY 0.00005 0.00006 -0.00001 0.02191 -0.02907 115 2PZ 0.00008 0.00005 -0.00008 0.03247 -0.01556 116 3S -0.01017 -0.01931 0.00058 0.09262 -0.11854 117 3PX 0.00051 0.00088 0.00017 -0.00216 -0.00394 118 3PY 0.00085 -0.00283 0.00008 0.00377 -0.00493 119 3PZ -0.00077 -0.00142 0.00052 0.00430 -0.00370 120 4XX -0.00629 -0.00608 -0.00012 -0.00079 0.00245 121 4YY -0.00665 -0.00603 -0.00008 0.00093 -0.00183 122 4ZZ -0.00635 -0.00613 0.00002 0.00115 0.00048 123 4XY -0.00005 0.00001 -0.00001 -0.00055 0.00102 124 4XZ 0.00011 0.00008 -0.00005 -0.00283 -0.00016 125 4YZ 0.00005 0.00000 0.00009 0.00107 -0.00172 126 18 C 1S 0.70224 -0.70192 0.00139 -0.07171 0.07390 127 2S 0.03531 -0.03590 -0.00024 0.13332 -0.13966 128 2PX -0.00005 0.00003 -0.00003 -0.02383 -0.00750 129 2PY -0.00005 0.00006 0.00001 -0.02191 0.02907 130 2PZ 0.00008 -0.00005 -0.00008 0.03247 -0.01556 131 3S -0.01018 0.01930 0.00058 0.09262 -0.11855 132 3PX 0.00051 -0.00088 0.00017 -0.00216 -0.00394 133 3PY -0.00085 -0.00283 -0.00008 -0.00377 0.00493 134 3PZ -0.00077 0.00142 0.00052 0.00430 -0.00370 135 4XX -0.00629 0.00608 -0.00012 -0.00079 0.00245 136 4YY -0.00666 0.00602 -0.00008 0.00093 -0.00183 137 4ZZ -0.00636 0.00613 0.00002 0.00115 0.00048 138 4XY 0.00005 0.00001 0.00001 0.00055 -0.00102 139 4XZ 0.00011 -0.00008 -0.00005 -0.00283 -0.00016 140 4YZ -0.00005 0.00000 -0.00009 -0.00107 0.00172 141 19 H 1S -0.00013 0.00023 -0.00005 0.03136 -0.04493 142 2S 0.00190 0.00203 -0.00035 0.00322 -0.00860 143 20 H 1S -0.00013 0.00023 -0.00001 0.03169 -0.03506 144 2S 0.00184 0.00191 0.00034 0.00448 -0.00435 145 21 H 1S -0.00013 -0.00023 -0.00001 0.03168 -0.03506 146 2S 0.00185 -0.00191 0.00035 0.00448 -0.00435 147 22 H 1S -0.00012 -0.00023 -0.00005 0.03136 -0.04494 148 2S 0.00190 -0.00203 -0.00035 0.00322 -0.00860 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.73839 -0.69676 -0.62947 -0.59592 -0.54110 1 1 C 1S 0.10542 -0.03909 0.04806 0.04811 0.07638 2 2S -0.20208 0.07604 -0.09647 -0.09666 -0.16018 3 2PX 0.02699 -0.01697 -0.10084 0.07430 0.00449 4 2PY -0.02031 -0.03228 -0.00084 -0.08681 -0.03354 5 2PZ 0.02026 0.09451 0.02573 0.04162 -0.11364 6 3S -0.16702 0.06468 -0.08830 -0.09709 -0.15105 7 3PX 0.00494 -0.00236 -0.03514 0.02166 -0.00035 8 3PY -0.00150 -0.00778 0.00016 -0.02446 -0.02229 9 3PZ 0.00490 0.01999 0.00514 0.01295 -0.04064 10 4XX -0.00248 -0.00464 0.00720 -0.00432 0.00622 11 4YY 0.00376 0.00569 -0.00011 0.00342 -0.00433 12 4ZZ 0.00302 -0.00349 -0.00362 0.00558 0.00598 13 4XY -0.00019 0.00091 -0.00113 -0.00183 -0.00322 14 4XZ -0.00084 0.00492 0.00613 -0.00100 -0.00498 15 4YZ -0.00269 -0.00794 -0.00276 -0.00606 -0.00170 16 2 C 1S 0.09683 0.00567 -0.09458 0.06055 -0.03399 17 2S -0.18470 -0.01142 0.18811 -0.12191 0.06912 18 2PX -0.03975 0.02708 -0.05243 -0.06892 -0.08071 19 2PY -0.01465 0.01167 0.02221 -0.09091 0.00995 20 2PZ -0.00832 0.03776 -0.00158 -0.05714 -0.06122 21 3S -0.15657 -0.00672 0.17472 -0.11696 0.06975 22 3PX -0.00851 0.00740 -0.02185 -0.01879 -0.02632 23 3PY -0.00710 -0.00060 0.01106 -0.03524 0.00530 24 3PZ -0.00385 0.01341 0.00159 -0.01840 -0.02568 25 4XX -0.00312 0.00237 -0.00681 -0.00276 -0.00714 26 4YY 0.00420 -0.00265 -0.00062 0.00617 0.00221 27 4ZZ 0.00088 0.00000 0.00288 0.00052 0.00136 28 4XY 0.00133 -0.00196 -0.00141 0.00446 -0.00040 29 4XZ -0.00051 0.00160 -0.00231 0.00313 -0.00414 30 4YZ 0.00170 -0.00217 -0.00185 0.00677 -0.00158 31 3 C 1S 0.00000 0.04921 0.00000 -0.11115 0.00000 32 2S -0.00001 -0.09490 0.00000 0.22399 0.00000 33 2PX 0.00000 0.00225 0.00000 -0.05760 0.00000 34 2PY -0.07753 0.00000 0.11574 0.00000 0.09499 35 2PZ 0.00000 0.01603 0.00000 -0.06934 0.00000 36 3S -0.00001 -0.08582 0.00000 0.21355 0.00000 37 3PX 0.00000 -0.00349 0.00000 -0.02378 0.00000 38 3PY -0.01988 0.00000 0.03322 0.00000 0.03332 39 3PZ 0.00000 0.00152 0.00000 -0.03099 0.00000 40 4XX 0.00000 -0.00045 0.00000 0.00401 0.00000 41 4YY 0.00000 0.00151 0.00000 -0.01183 0.00000 42 4ZZ 0.00000 0.00061 0.00000 0.00100 0.00000 43 4XY -0.00594 0.00000 0.00468 0.00000 0.00218 44 4XZ 0.00000 0.00166 0.00000 -0.00449 0.00000 45 4YZ -0.00664 0.00000 0.00818 0.00000 0.00341 46 4 C 1S -0.09683 0.00567 0.09458 0.06055 0.03399 47 2S 0.18469 -0.01142 -0.18811 -0.12192 -0.06912 48 2PX 0.03975 0.02708 0.05244 -0.06891 0.08070 49 2PY -0.01466 -0.01167 0.02220 0.09091 0.00995 50 2PZ 0.00832 0.03776 0.00158 -0.05714 0.06123 51 3S 0.15656 -0.00672 -0.17472 -0.11696 -0.06975 52 3PX 0.00851 0.00740 0.02185 -0.01878 0.02632 53 3PY -0.00710 0.00059 0.01106 0.03524 0.00530 54 3PZ 0.00384 0.01341 -0.00159 -0.01840 0.02568 55 4XX 0.00312 0.00237 0.00681 -0.00276 0.00714 56 4YY -0.00420 -0.00265 0.00062 0.00617 -0.00221 57 4ZZ -0.00088 0.00000 -0.00288 0.00052 -0.00136 58 4XY 0.00133 0.00196 -0.00141 -0.00446 -0.00040 59 4XZ 0.00051 0.00160 0.00231 0.00313 0.00414 60 4YZ 0.00170 0.00217 -0.00185 -0.00678 -0.00158 61 5 C 1S -0.10542 -0.03909 -0.04806 0.04811 -0.07639 62 2S 0.20208 0.07604 0.09647 -0.09665 0.16018 63 2PX -0.02698 -0.01697 0.10083 0.07431 -0.00449 64 2PY -0.02031 0.03228 -0.00084 0.08681 -0.03354 65 2PZ -0.02026 0.09451 -0.02573 0.04162 0.11364 66 3S 0.16703 0.06468 0.08830 -0.09708 0.15105 67 3PX -0.00494 -0.00236 0.03514 0.02166 0.00035 68 3PY -0.00150 0.00778 0.00016 0.02446 -0.02229 69 3PZ -0.00490 0.01999 -0.00514 0.01295 0.04064 70 4XX 0.00248 -0.00464 -0.00720 -0.00432 -0.00622 71 4YY -0.00376 0.00569 0.00011 0.00342 0.00433 72 4ZZ -0.00302 -0.00349 0.00362 0.00558 -0.00598 73 4XY -0.00019 -0.00091 -0.00113 0.00183 -0.00322 74 4XZ 0.00084 0.00492 -0.00613 -0.00100 0.00498 75 4YZ -0.00269 0.00794 -0.00276 0.00607 -0.00170 76 6 C 1S 0.00000 -0.13007 0.00000 -0.08920 0.00000 77 2S 0.00000 0.24983 0.00000 0.17801 0.00000 78 2PX 0.00000 -0.01339 0.00000 0.04757 0.00000 79 2PY -0.07925 0.00000 -0.05076 0.00000 -0.15020 80 2PZ 0.00000 0.00669 0.00000 0.04816 0.00000 81 3S 0.00000 0.23058 0.00000 0.18174 0.00000 82 3PX 0.00000 -0.00297 0.00000 0.02053 0.00000 83 3PY -0.01671 0.00000 -0.01127 0.00000 -0.05422 84 3PZ 0.00000 0.00405 0.00000 0.01752 0.00000 85 4XX 0.00000 0.00112 0.00000 0.00474 0.00000 86 4YY 0.00000 -0.00376 0.00000 -0.01000 0.00000 87 4ZZ 0.00000 -0.00122 0.00000 -0.00005 0.00000 88 4XY 0.00272 0.00000 -0.00182 0.00000 0.00296 89 4XZ 0.00000 0.00020 0.00000 -0.00235 0.00000 90 4YZ 0.00964 0.00000 0.00575 0.00000 0.00968 91 7 H 1S -0.06704 0.02762 -0.04424 -0.05333 -0.09955 92 2S -0.01724 0.00831 -0.01652 -0.02370 -0.04705 93 8 H 1S -0.05638 0.00435 0.08084 -0.05766 0.02405 94 2S -0.01123 0.00226 0.02694 -0.02088 0.01279 95 9 H 1S -0.06078 -0.01067 0.08011 -0.05780 0.05706 96 2S -0.01383 -0.00229 0.02719 -0.02249 0.03127 97 10 H 1S 0.00000 -0.03396 0.00000 0.11208 0.00000 98 2S 0.00000 -0.01151 0.00000 0.04526 0.00000 99 11 H 1S 0.00000 -0.04109 0.00000 0.10646 0.00000 100 2S 0.00000 -0.01737 0.00000 0.04124 0.00000 101 12 H 1S 0.05638 0.00435 -0.08084 -0.05767 -0.02404 102 2S 0.01123 0.00226 -0.02694 -0.02088 -0.01279 103 13 H 1S 0.06078 -0.01067 -0.08011 -0.05780 -0.05706 104 2S 0.01383 -0.00229 -0.02719 -0.02249 -0.03127 105 14 H 1S 0.06704 0.02762 0.04424 -0.05333 0.09955 106 2S 0.01724 0.00831 0.01652 -0.02370 0.04705 107 15 H 1S 0.00000 0.09164 0.00000 0.07143 0.00000 108 2S 0.00000 0.02507 0.00000 0.02667 0.00000 109 16 H 1S 0.00000 0.08162 0.00000 0.09616 0.00000 110 2S 0.00000 0.02017 0.00000 0.03856 0.00000 111 17 C 1S -0.04966 0.09955 -0.08661 -0.01084 0.08006 112 2S 0.09481 -0.19171 0.17132 0.02082 -0.16335 113 2PX -0.02480 -0.01642 0.00361 0.03277 -0.03298 114 2PY -0.04449 -0.03752 -0.08187 0.03609 0.08012 115 2PZ 0.02778 0.04151 0.01815 -0.00811 0.07407 116 3S 0.07916 -0.17500 0.16503 0.02091 -0.16571 117 3PX -0.00438 -0.00161 0.00392 0.00828 -0.01280 118 3PY -0.01053 -0.00838 -0.02635 0.01456 0.03354 119 3PZ 0.00645 0.01030 -0.00077 0.00137 0.03074 120 4XX 0.00218 0.00083 0.00241 -0.00163 -0.00390 121 4YY -0.00621 -0.00362 -0.01023 0.00045 0.00923 122 4ZZ 0.00343 0.00503 0.00375 -0.00096 0.00117 123 4XY 0.00162 0.00109 -0.00129 -0.00190 0.00312 124 4XZ -0.00293 -0.00441 0.00056 0.00239 -0.00703 125 4YZ -0.00154 -0.00181 0.00031 0.00223 -0.00717 126 18 C 1S 0.04965 0.09955 0.08661 -0.01084 -0.08006 127 2S -0.09480 -0.19171 -0.17131 0.02081 0.16335 128 2PX 0.02480 -0.01642 -0.00362 0.03276 0.03300 129 2PY -0.04450 0.03752 -0.08188 -0.03609 0.08012 130 2PZ -0.02778 0.04151 -0.01816 -0.00811 -0.07407 131 3S -0.07915 -0.17500 -0.16502 0.02091 0.16571 132 3PX 0.00438 -0.00161 -0.00393 0.00828 0.01281 133 3PY -0.01054 0.00838 -0.02635 -0.01456 0.03354 134 3PZ -0.00645 0.01030 0.00077 0.00137 -0.03074 135 4XX -0.00218 0.00083 -0.00241 -0.00163 0.00390 136 4YY 0.00621 -0.00362 0.01023 0.00045 -0.00923 137 4ZZ -0.00343 0.00502 -0.00375 -0.00096 -0.00117 138 4XY 0.00162 -0.00110 -0.00129 0.00190 0.00312 139 4XZ 0.00293 -0.00441 -0.00056 0.00239 0.00703 140 4YZ -0.00154 0.00181 0.00031 -0.00223 -0.00717 141 19 H 1S 0.02967 -0.06543 0.07764 0.01601 -0.09103 142 2S 0.00651 -0.01933 0.02761 0.00921 -0.04343 143 20 H 1S 0.03298 -0.07289 0.06847 0.00109 -0.10821 144 2S 0.00934 -0.02189 0.02007 0.00378 -0.05559 145 21 H 1S -0.03298 -0.07289 -0.06847 0.00109 0.10821 146 2S -0.00934 -0.02189 -0.02007 0.00378 0.05559 147 22 H 1S -0.02967 -0.06543 -0.07764 0.01601 0.09103 148 2S -0.00650 -0.01933 -0.02761 0.00921 0.04344 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.52232 -0.48962 -0.46360 -0.43692 -0.40678 1 1 C 1S -0.06609 0.02338 -0.00387 0.02629 0.02262 2 2S 0.13337 -0.05180 0.00651 -0.05428 -0.05117 3 2PX 0.04339 -0.10161 0.07406 0.05112 0.05354 4 2PY -0.00016 -0.19133 -0.07432 -0.08743 0.01338 5 2PZ -0.05172 -0.04707 0.01048 -0.07419 0.14159 6 3S 0.16266 -0.03856 0.01427 -0.07206 -0.05741 7 3PX 0.01047 -0.04455 0.02198 0.01241 0.01565 8 3PY -0.01282 -0.08569 -0.02916 -0.03304 -0.00954 9 3PZ -0.02131 -0.02747 -0.00189 -0.03280 0.05727 10 4XX -0.00754 0.00018 0.00272 0.00170 0.00228 11 4YY 0.00249 -0.00220 0.00223 -0.00071 0.00311 12 4ZZ -0.00582 -0.00015 -0.00731 0.00168 -0.00211 13 4XY 0.00245 -0.00088 -0.00352 -0.01150 0.00066 14 4XZ 0.00126 -0.00172 -0.00435 0.00392 -0.00537 15 4YZ 0.00663 -0.00345 0.00204 -0.00190 -0.00059 16 2 C 1S 0.04812 -0.00839 -0.00759 -0.03077 -0.00358 17 2S -0.09586 0.01898 0.01743 0.06347 0.00621 18 2PX 0.09385 0.04485 -0.09776 -0.04009 -0.14950 19 2PY -0.06187 -0.10830 -0.04394 0.15026 0.01709 20 2PZ -0.07004 0.03015 0.08583 -0.12644 0.21192 21 3S -0.12144 0.00820 0.01201 0.08011 0.00910 22 3PX 0.02898 0.01050 -0.05057 -0.02375 -0.07104 23 3PY -0.01414 -0.04295 -0.01415 0.06912 0.01313 24 3PZ -0.02560 0.01574 0.04140 -0.05888 0.10134 25 4XX 0.00657 -0.00194 0.00074 -0.00618 -0.00293 26 4YY 0.00145 0.00020 0.00029 0.00327 -0.00411 27 4ZZ -0.00459 -0.00295 0.00027 0.00197 0.00923 28 4XY 0.00176 -0.00535 0.00156 -0.00614 -0.00087 29 4XZ 0.00569 -0.00228 -0.00367 -0.00205 -0.00791 30 4YZ 0.00465 0.00084 0.00077 -0.00784 0.00470 31 3 C 1S -0.04453 0.02075 -0.00330 0.03276 0.00000 32 2S 0.08837 -0.04222 0.00694 -0.06812 0.00000 33 2PX 0.02777 0.13107 -0.11000 0.06018 0.00001 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.06657 35 2PZ -0.10040 0.09198 0.15403 -0.07748 0.00000 36 3S 0.11897 -0.04943 0.01464 -0.08635 0.00000 37 3PX 0.01807 0.06231 -0.04562 0.03142 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.02839 39 3PZ -0.03776 0.03610 0.06087 -0.03481 0.00000 40 4XX 0.00321 -0.00367 0.00299 -0.00549 0.00000 41 4YY -0.00951 0.00130 0.00105 0.01108 0.00000 42 4ZZ 0.00171 0.00020 -0.00525 -0.00067 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00854 44 4XZ -0.00224 0.00483 0.00492 -0.00371 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00602 46 4 C 1S 0.04812 -0.00839 -0.00759 -0.03077 0.00358 47 2S -0.09587 0.01898 0.01743 0.06347 -0.00621 48 2PX 0.09386 0.04485 -0.09776 -0.04009 0.14951 49 2PY 0.06186 0.10830 0.04395 -0.15026 0.01709 50 2PZ -0.07004 0.03015 0.08583 -0.12644 -0.21191 51 3S -0.12144 0.00820 0.01201 0.08011 -0.00909 52 3PX 0.02898 0.01051 -0.05057 -0.02375 0.07105 53 3PY 0.01414 0.04295 0.01416 -0.06912 0.01313 54 3PZ -0.02560 0.01574 0.04140 -0.05888 -0.10134 55 4XX 0.00657 -0.00194 0.00074 -0.00618 0.00293 56 4YY 0.00145 0.00020 0.00029 0.00327 0.00411 57 4ZZ -0.00459 -0.00295 0.00027 0.00197 -0.00923 58 4XY -0.00176 0.00535 -0.00156 0.00614 -0.00087 59 4XZ 0.00569 -0.00228 -0.00367 -0.00205 0.00791 60 4YZ -0.00465 -0.00084 -0.00077 0.00784 0.00470 61 5 C 1S -0.06609 0.02338 -0.00387 0.02629 -0.02261 62 2S 0.13337 -0.05179 0.00651 -0.05428 0.05117 63 2PX 0.04339 -0.10160 0.07407 0.05112 -0.05354 64 2PY 0.00016 0.19134 0.07432 0.08742 0.01338 65 2PZ -0.05172 -0.04706 0.01047 -0.07420 -0.14159 66 3S 0.16266 -0.03856 0.01427 -0.07206 0.05741 67 3PX 0.01047 -0.04454 0.02198 0.01241 -0.01565 68 3PY 0.01281 0.08569 0.02916 0.03304 -0.00954 69 3PZ -0.02131 -0.02746 -0.00189 -0.03281 -0.05727 70 4XX -0.00754 0.00018 0.00273 0.00170 -0.00228 71 4YY 0.00249 -0.00220 0.00223 -0.00071 -0.00311 72 4ZZ -0.00582 -0.00015 -0.00731 0.00168 0.00211 73 4XY -0.00245 0.00088 0.00352 0.01150 0.00066 74 4XZ 0.00126 -0.00172 -0.00435 0.00392 0.00537 75 4YZ -0.00663 0.00345 -0.00204 0.00190 -0.00059 76 6 C 1S 0.05553 -0.00933 0.02734 -0.02257 0.00000 77 2S -0.11025 0.01937 -0.05730 0.04436 0.00000 78 2PX 0.01097 -0.11963 0.05440 0.20476 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.07416 80 2PZ -0.16206 -0.08374 -0.16758 -0.03255 0.00000 81 3S -0.14180 0.01202 -0.06844 0.07046 0.00000 82 3PX 0.01228 -0.04868 0.02576 0.10109 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.03971 84 3PZ -0.04512 -0.02573 -0.08117 -0.01902 0.00000 85 4XX -0.00900 -0.00429 -0.00498 0.00451 0.00000 86 4YY 0.00989 -0.00722 0.00316 -0.00851 0.00000 87 4ZZ 0.00279 0.00579 0.00010 0.00103 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 89 4XZ 0.00400 0.00110 0.00235 0.00495 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00082 91 7 H 1S 0.05349 -0.13562 -0.01735 -0.07817 0.02853 92 2S 0.02974 -0.08390 -0.01214 -0.05473 0.03827 93 8 H 1S -0.10258 -0.00045 0.07002 -0.00882 0.16372 94 2S -0.06356 -0.00415 0.04242 -0.01711 0.12841 95 9 H 1S -0.05298 -0.05111 -0.03288 0.14696 -0.05136 96 2S -0.02923 -0.03485 -0.02794 0.10211 -0.04547 97 10 H 1S 0.02588 -0.08964 0.06182 -0.06598 0.00000 98 2S 0.01147 -0.05369 0.04434 -0.04220 0.00000 99 11 H 1S 0.08843 -0.04138 -0.10757 0.02308 0.00000 100 2S 0.04235 -0.02332 -0.08885 0.02260 0.00000 101 12 H 1S -0.10258 -0.00044 0.07002 -0.00882 -0.16372 102 2S -0.06356 -0.00414 0.04242 -0.01711 -0.12841 103 13 H 1S -0.05298 -0.05111 -0.03287 0.14696 0.05136 104 2S -0.02923 -0.03486 -0.02794 0.10211 0.04547 105 14 H 1S 0.05349 -0.13562 -0.01735 -0.07817 -0.02853 106 2S 0.02974 -0.08390 -0.01214 -0.05473 -0.03827 107 15 H 1S -0.11824 0.01444 -0.11298 -0.06967 0.00000 108 2S -0.07455 0.00651 -0.06466 -0.05504 0.00000 109 16 H 1S -0.07358 -0.06919 -0.02988 0.12546 0.00000 110 2S -0.04659 -0.05167 -0.01353 0.08314 0.00000 111 17 C 1S 0.02947 -0.00527 -0.00178 0.00182 0.01442 112 2S -0.05932 0.01251 0.00515 -0.00323 -0.02975 113 2PX -0.10140 -0.08906 0.10432 -0.05837 -0.14843 114 2PY -0.02777 0.10247 0.06182 0.07898 0.01779 115 2PZ 0.11047 -0.03050 0.16772 0.08303 0.01927 116 3S -0.07146 0.00510 0.00097 -0.00680 -0.03447 117 3PX -0.03797 -0.03239 0.05187 -0.02448 -0.07384 118 3PY -0.00933 0.03847 0.02312 0.03528 0.01653 119 3PZ 0.03537 -0.01807 0.06846 0.04393 0.00630 120 4XX -0.00135 -0.00331 0.00163 -0.00349 -0.00267 121 4YY -0.00246 0.00152 0.00098 0.00075 0.00120 122 4ZZ 0.00393 -0.00088 -0.00418 -0.00080 0.00161 123 4XY 0.00051 -0.00209 -0.00278 -0.00061 0.00993 124 4XZ -0.00727 -0.00174 -0.00486 -0.00267 -0.00447 125 4YZ -0.00137 0.00477 0.00068 0.00255 -0.00067 126 18 C 1S 0.02947 -0.00528 -0.00178 0.00182 -0.01442 127 2S -0.05932 0.01252 0.00514 -0.00323 0.02975 128 2PX -0.10140 -0.08907 0.10431 -0.05837 0.14844 129 2PY 0.02778 -0.10246 -0.06184 -0.07898 0.01779 130 2PZ 0.11047 -0.03050 0.16773 0.08304 -0.01926 131 3S -0.07146 0.00511 0.00096 -0.00679 0.03447 132 3PX -0.03797 -0.03239 0.05187 -0.02448 0.07384 133 3PY 0.00933 -0.03846 -0.02313 -0.03528 0.01653 134 3PZ 0.03537 -0.01807 0.06847 0.04393 -0.00630 135 4XX -0.00135 -0.00331 0.00163 -0.00349 0.00267 136 4YY -0.00246 0.00152 0.00098 0.00075 -0.00120 137 4ZZ 0.00393 -0.00088 -0.00418 -0.00080 -0.00161 138 4XY -0.00051 0.00210 0.00278 0.00061 0.00993 139 4XZ -0.00727 -0.00174 -0.00486 -0.00267 0.00447 140 4YZ 0.00137 -0.00477 -0.00068 -0.00255 -0.00067 141 19 H 1S -0.06246 -0.06136 0.05400 -0.04461 -0.10339 142 2S -0.03557 -0.04528 0.03457 -0.03386 -0.07818 143 20 H 1S -0.04829 0.01367 -0.11636 -0.04360 0.00674 144 2S -0.02785 0.00445 -0.08857 -0.02263 0.01305 145 21 H 1S -0.04829 0.01368 -0.11636 -0.04361 -0.00674 146 2S -0.02785 0.00445 -0.08857 -0.02264 -0.01304 147 22 H 1S -0.06246 -0.06135 0.05400 -0.04459 0.10339 148 2S -0.03557 -0.04528 0.03457 -0.03385 0.07819 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.39957 -0.38096 -0.37924 -0.36516 -0.33871 1 1 C 1S 0.01039 0.00957 0.00722 -0.01852 0.00003 2 2S -0.02010 -0.02449 -0.01530 0.04187 -0.00014 3 2PX -0.05556 0.19187 0.04603 0.06540 0.02940 4 2PY 0.00957 0.09673 0.06370 -0.21282 -0.02851 5 2PZ 0.01594 0.05651 -0.04979 0.00841 -0.15683 6 3S -0.04373 -0.02179 -0.02718 0.06387 0.00345 7 3PX -0.00488 0.09212 0.04506 0.04197 0.00039 8 3PY 0.00085 0.02917 0.01602 -0.08469 -0.00808 9 3PZ 0.00465 0.00321 -0.01984 0.02535 -0.08670 10 4XX 0.00698 -0.00549 0.00326 0.00110 -0.00013 11 4YY -0.00248 0.00894 -0.00418 -0.00846 -0.00680 12 4ZZ -0.00350 -0.00066 0.00222 0.00385 0.00583 13 4XY 0.00303 0.00162 0.00281 0.00038 0.00189 14 4XZ 0.00225 0.00182 0.00494 -0.00171 -0.00433 15 4YZ -0.00238 0.00326 0.00297 -0.00508 -0.00354 16 2 C 1S -0.01699 0.01128 -0.01424 -0.01320 -0.00155 17 2S 0.03347 -0.02151 0.02883 0.02720 0.00399 18 2PX 0.08041 -0.14060 -0.02240 -0.07444 0.01482 19 2PY -0.05775 0.08953 -0.16569 -0.22086 -0.00743 20 2PZ -0.07658 -0.18967 -0.00240 -0.05256 -0.14687 21 3S 0.06923 -0.05250 0.05747 0.05920 0.00219 22 3PX 0.04912 -0.05816 0.00839 -0.04087 -0.00478 23 3PY -0.02835 0.05287 -0.06301 -0.11422 -0.01766 24 3PZ -0.02255 -0.06853 -0.00273 -0.03450 -0.07341 25 4XX -0.00607 -0.00745 -0.00198 0.00007 0.00168 26 4YY 0.00406 0.01016 0.00395 -0.00330 0.00601 27 4ZZ -0.00231 0.00081 -0.00613 -0.00038 -0.00924 28 4XY -0.00291 0.00241 0.00428 -0.00006 0.00264 29 4XZ 0.00364 0.00455 -0.00473 0.00241 0.00285 30 4YZ 0.00153 -0.00604 0.00587 0.00724 -0.00773 31 3 C 1S -0.00915 0.00000 -0.01563 0.00000 0.00118 32 2S 0.01886 0.00001 0.03435 0.00000 0.00275 33 2PX 0.27507 0.00003 0.16103 0.00000 -0.12202 34 2PY 0.00000 0.09790 -0.00002 0.26653 0.00000 35 2PZ -0.05019 0.00004 0.23113 0.00000 0.19257 36 3S 0.03612 0.00001 0.05343 0.00000 -0.02677 37 3PX 0.11447 0.00001 0.07054 0.00000 -0.06243 38 3PY 0.00000 0.07520 -0.00001 0.10128 0.00000 39 3PZ -0.04061 0.00002 0.12150 0.00000 0.08002 40 4XX -0.01414 0.00000 -0.00828 0.00000 0.00942 41 4YY 0.00398 0.00000 0.00591 0.00000 0.00737 42 4ZZ 0.00724 0.00000 -0.00472 0.00000 -0.01818 43 4XY 0.00000 -0.00249 0.00000 0.00564 0.00000 44 4XZ -0.00069 0.00000 0.00532 0.00000 0.00684 45 4YZ 0.00000 -0.00319 0.00000 0.00919 0.00000 46 4 C 1S -0.01699 -0.01128 -0.01423 0.01321 -0.00155 47 2S 0.03347 0.02151 0.02883 -0.02720 0.00399 48 2PX 0.08041 0.14060 -0.02245 0.07443 0.01483 49 2PY 0.05774 0.08959 0.16566 -0.22086 0.00743 50 2PZ -0.07656 0.18968 -0.00246 0.05257 -0.14687 51 3S 0.06922 0.05252 0.05746 -0.05920 0.00219 52 3PX 0.04912 0.05816 0.00837 0.04087 -0.00478 53 3PY 0.02834 0.05289 0.06299 -0.11422 0.01766 54 3PZ -0.02254 0.06853 -0.00276 0.03450 -0.07341 55 4XX -0.00607 0.00745 -0.00199 -0.00007 0.00168 56 4YY 0.00406 -0.01016 0.00395 0.00330 0.00601 57 4ZZ -0.00230 -0.00081 -0.00612 0.00038 -0.00924 58 4XY 0.00291 0.00240 -0.00428 -0.00006 -0.00264 59 4XZ 0.00364 -0.00455 -0.00473 -0.00241 0.00285 60 4YZ -0.00153 -0.00604 -0.00587 0.00724 0.00773 61 5 C 1S 0.01039 -0.00957 0.00723 0.01852 0.00003 62 2S -0.02010 0.02448 -0.01531 -0.04187 -0.00014 63 2PX -0.05556 -0.19185 0.04610 -0.06541 0.02940 64 2PY -0.00957 0.09671 -0.06374 -0.21282 0.02851 65 2PZ 0.01595 -0.05653 -0.04976 -0.00841 -0.15683 66 3S -0.04374 0.02177 -0.02719 -0.06388 0.00345 67 3PX -0.00488 -0.09210 0.04510 -0.04197 0.00040 68 3PY -0.00086 0.02917 -0.01603 -0.08469 0.00808 69 3PZ 0.00466 -0.00321 -0.01984 -0.02535 -0.08670 70 4XX 0.00698 0.00550 0.00326 -0.00110 -0.00013 71 4YY -0.00248 -0.00894 -0.00417 0.00846 -0.00680 72 4ZZ -0.00350 0.00066 0.00222 -0.00385 0.00583 73 4XY -0.00303 0.00161 -0.00282 0.00039 -0.00189 74 4XZ 0.00225 -0.00182 0.00494 0.00171 -0.00433 75 4YZ 0.00238 0.00326 -0.00297 -0.00508 0.00354 76 6 C 1S 0.00236 0.00000 0.00722 0.00000 -0.00800 77 2S -0.00393 0.00000 -0.01506 0.00000 0.01280 78 2PX -0.04143 0.00005 0.28675 0.00000 -0.14919 79 2PY 0.00000 0.00383 -0.00001 0.19076 0.00001 80 2PZ 0.03795 0.00001 0.06525 0.00000 0.14091 81 3S -0.00970 -0.00001 -0.03648 0.00000 0.04613 82 3PX -0.03192 0.00002 0.11656 0.00000 -0.06774 83 3PY 0.00000 0.01373 -0.00001 0.06972 0.00000 84 3PZ 0.01583 0.00001 0.03444 0.00000 0.06482 85 4XX 0.00229 0.00000 0.01337 0.00000 -0.00131 86 4YY -0.00097 0.00000 -0.00311 0.00000 -0.00914 87 4ZZ -0.00043 0.00000 -0.00753 0.00000 0.01129 88 4XY 0.00000 0.00919 0.00000 -0.00022 0.00000 89 4XZ -0.00106 0.00000 0.01236 0.00000 -0.01185 90 4YZ 0.00000 0.00175 0.00000 -0.01163 0.00000 91 7 H 1S -0.01196 0.09908 0.02460 -0.09021 -0.05670 92 2S -0.00677 0.10006 0.02554 -0.09893 -0.05140 93 8 H 1S -0.05696 -0.05966 0.00031 -0.01266 -0.09103 94 2S -0.05664 -0.05229 -0.00646 -0.01304 -0.08494 95 9 H 1S 0.00845 0.12447 -0.06801 -0.07680 0.05885 96 2S 0.00431 0.11326 -0.06792 -0.07722 0.06067 97 10 H 1S -0.16556 -0.00002 -0.09567 0.00000 0.08339 98 2S -0.14764 -0.00001 -0.08821 0.00000 0.08252 99 11 H 1S 0.08291 -0.00002 -0.09139 0.00000 -0.16516 100 2S 0.04336 -0.00001 -0.07536 0.00000 -0.16997 101 12 H 1S -0.05695 0.05967 0.00030 0.01266 -0.09103 102 2S -0.05663 0.05229 -0.00648 0.01304 -0.08494 103 13 H 1S 0.00844 -0.12450 -0.06797 0.07679 0.05885 104 2S 0.00431 -0.11329 -0.06788 0.07722 0.06067 105 14 H 1S -0.01195 -0.09907 0.02464 0.09021 -0.05670 106 2S -0.00677 -0.10005 0.02558 0.09893 -0.05140 107 15 H 1S 0.02934 -0.00001 -0.09435 0.00000 0.15212 108 2S 0.01637 -0.00001 -0.08410 0.00000 0.13533 109 16 H 1S -0.01093 0.00003 0.18648 0.00000 -0.05614 110 2S 0.00783 0.00003 0.17452 0.00000 -0.05894 111 17 C 1S 0.00871 -0.01157 0.00657 0.00940 -0.00482 112 2S -0.01833 0.01873 -0.01402 -0.01671 0.00969 113 2PX 0.22346 -0.09587 -0.05549 -0.01092 -0.03195 114 2PY -0.03288 -0.00308 -0.11466 -0.01575 -0.17017 115 2PZ 0.07289 -0.09968 -0.03834 -0.11324 0.10750 116 3S -0.03508 0.07183 -0.02600 -0.05565 0.02254 117 3PX 0.09444 -0.05018 -0.02871 0.00286 -0.01158 118 3PY -0.00762 0.00645 -0.04996 -0.02821 -0.09314 119 3PZ 0.03373 -0.04451 -0.02069 -0.04807 0.05134 120 4XX 0.01350 -0.00112 -0.00031 -0.00197 0.00567 121 4YY -0.00193 -0.00270 -0.00330 0.00461 -0.00490 122 4ZZ -0.00989 0.00265 0.00495 -0.00048 -0.00076 123 4XY -0.00139 0.00575 0.00129 0.00309 -0.00028 124 4XZ 0.00011 0.00022 0.00263 0.00450 -0.00380 125 4YZ -0.00207 0.00830 -0.00036 0.00411 0.00052 126 18 C 1S 0.00871 0.01158 0.00657 -0.00940 -0.00482 127 2S -0.01833 -0.01873 -0.01401 0.01671 0.00969 128 2PX 0.22346 0.09584 -0.05552 0.01090 -0.03195 129 2PY 0.03286 -0.00304 0.11467 -0.01574 0.17017 130 2PZ 0.07291 0.09967 -0.03837 0.11324 0.10749 131 3S -0.03508 -0.07184 -0.02598 0.05566 0.02254 132 3PX 0.09444 0.05016 -0.02873 -0.00287 -0.01158 133 3PY 0.00761 0.00647 0.04996 -0.02820 0.09314 134 3PZ 0.03373 0.04451 -0.02070 0.04807 0.05134 135 4XX 0.01350 0.00112 -0.00031 0.00197 0.00567 136 4YY -0.00193 0.00269 -0.00330 -0.00461 -0.00490 137 4ZZ -0.00989 -0.00265 0.00495 0.00048 -0.00076 138 4XY 0.00139 0.00575 -0.00130 0.00309 0.00028 139 4XZ 0.00012 -0.00022 0.00263 -0.00450 -0.00380 140 4YZ 0.00207 0.00830 0.00036 0.00411 -0.00052 141 19 H 1S 0.13767 -0.05411 -0.01510 -0.02142 0.03435 142 2S 0.12605 -0.05183 -0.00384 -0.02148 0.02563 143 20 H 1S -0.08775 0.08702 0.05353 0.06243 -0.01120 144 2S -0.06461 0.06324 0.04429 0.06052 -0.02351 145 21 H 1S -0.08774 -0.08700 0.05356 -0.06243 -0.01118 146 2S -0.06461 -0.06322 0.04432 -0.06052 -0.02349 147 22 H 1S 0.13767 0.05411 -0.01512 0.02142 0.03433 148 2S 0.12605 0.05183 -0.00387 0.02148 0.02561 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.32769 -0.31606 -0.30559 -0.29840 -0.28890 1 1 C 1S 0.00724 -0.00948 0.00924 0.00882 -0.00768 2 2S -0.01742 0.02199 -0.01244 -0.01819 0.02377 3 2PX 0.02871 -0.04241 0.14062 -0.20497 0.02473 4 2PY 0.14748 -0.03421 -0.04284 0.00856 -0.23165 5 2PZ -0.08084 -0.19107 -0.10137 0.14831 0.07083 6 3S -0.02107 0.04264 -0.07388 -0.04115 0.01171 7 3PX 0.00269 0.00005 0.06732 -0.08977 0.01503 8 3PY 0.05340 -0.01355 -0.00706 -0.00348 -0.09519 9 3PZ -0.01469 -0.08079 -0.02770 0.07466 0.04246 10 4XX 0.00098 0.01053 -0.00006 0.00578 -0.00258 11 4YY -0.00244 -0.00646 -0.00356 0.00018 -0.00783 12 4ZZ 0.00305 -0.00598 0.00556 -0.00515 0.00796 13 4XY 0.00077 -0.00523 0.00051 0.00136 -0.01060 14 4XZ -0.00216 -0.00637 -0.01183 0.00858 -0.00028 15 4YZ 0.01442 0.00051 -0.00085 -0.00501 -0.01212 16 2 C 1S 0.00148 -0.01142 0.00932 -0.01552 0.01255 17 2S 0.00015 0.02029 -0.02277 0.03645 -0.03105 18 2PX -0.00548 0.10238 -0.13500 0.17155 0.00293 19 2PY -0.04336 0.06548 0.01647 -0.03857 0.21605 20 2PZ 0.01610 0.06508 0.12691 -0.08483 -0.02442 21 3S -0.02430 0.07105 -0.02832 0.05243 -0.04116 22 3PX 0.00522 0.04722 -0.04819 0.09833 0.00821 23 3PY -0.00379 0.03020 -0.00491 -0.01517 0.09696 24 3PZ 0.00291 0.03574 0.04813 -0.02905 -0.01128 25 4XX 0.00041 0.00397 -0.00261 -0.00007 -0.00403 26 4YY 0.00016 -0.00156 -0.00509 0.00099 0.00638 27 4ZZ -0.00036 -0.00310 0.01111 -0.00422 0.00170 28 4XY 0.00415 -0.00338 -0.00492 0.00146 -0.01127 29 4XZ -0.00347 -0.00473 -0.01300 0.01294 0.00042 30 4YZ 0.00473 -0.00232 0.00600 -0.00267 -0.01358 31 3 C 1S -0.01180 0.00000 0.00860 0.00000 0.00000 32 2S 0.02086 0.00000 -0.01782 0.00000 0.00000 33 2PX 0.06069 0.00000 0.12695 -0.00001 -0.00001 34 2PY -0.00001 -0.14860 0.00000 0.04389 -0.23070 35 2PZ 0.03380 -0.00001 -0.16679 -0.00001 0.00000 36 3S 0.07095 -0.00001 -0.05000 -0.00001 0.00000 37 3PX 0.03592 0.00000 0.05149 0.00000 0.00000 38 3PY 0.00000 -0.09614 0.00000 0.03497 -0.11705 39 3PZ 0.03301 0.00000 -0.07256 0.00000 0.00000 40 4XX -0.00314 0.00000 -0.01304 0.00000 0.00000 41 4YY -0.00044 0.00000 -0.00369 0.00000 0.00000 42 4ZZ 0.00110 0.00000 0.01871 0.00000 0.00000 43 4XY 0.00000 -0.00014 0.00000 0.00833 -0.00571 44 4XZ -0.00032 0.00000 -0.00932 0.00000 0.00000 45 4YZ 0.00000 -0.00209 0.00000 -0.00236 -0.01019 46 4 C 1S 0.00148 0.01142 0.00932 0.01552 -0.01255 47 2S 0.00015 -0.02030 -0.02277 -0.03645 0.03105 48 2PX -0.00550 -0.10241 -0.13498 -0.17153 -0.00292 49 2PY 0.04336 0.06548 -0.01646 -0.03856 0.21605 50 2PZ 0.01610 -0.06506 0.12692 0.08485 0.02442 51 3S -0.02431 -0.07105 -0.02831 -0.05243 0.04116 52 3PX 0.00521 -0.04723 -0.04818 -0.09832 -0.00820 53 3PY 0.00380 0.03020 0.00491 -0.01516 0.09696 54 3PZ 0.00291 -0.03573 0.04813 0.02905 0.01128 55 4XX 0.00041 -0.00397 -0.00261 0.00007 0.00403 56 4YY 0.00016 0.00156 -0.00509 -0.00099 -0.00638 57 4ZZ -0.00036 0.00310 0.01111 0.00422 -0.00170 58 4XY -0.00415 -0.00338 0.00492 0.00146 -0.01127 59 4XZ -0.00347 0.00472 -0.01300 -0.01294 -0.00043 60 4YZ -0.00473 -0.00232 -0.00600 -0.00267 -0.01357 61 5 C 1S 0.00724 0.00949 0.00924 -0.00882 0.00768 62 2S -0.01742 -0.02200 -0.01244 0.01819 -0.02377 63 2PX 0.02872 0.04244 0.14061 0.20495 -0.02475 64 2PY -0.14749 -0.03418 0.04283 0.00856 -0.23165 65 2PZ -0.08083 0.19106 -0.10140 -0.14832 -0.07082 66 3S -0.02108 -0.04266 -0.07387 0.04115 -0.01171 67 3PX 0.00269 -0.00004 0.06733 0.08977 -0.01504 68 3PY -0.05340 -0.01354 0.00706 -0.00348 -0.09519 69 3PZ -0.01468 0.08078 -0.02772 -0.07466 -0.04246 70 4XX 0.00098 -0.01053 -0.00005 -0.00578 0.00258 71 4YY -0.00244 0.00646 -0.00356 -0.00018 0.00783 72 4ZZ 0.00305 0.00598 0.00556 0.00515 -0.00796 73 4XY -0.00077 -0.00523 -0.00051 0.00136 -0.01060 74 4XZ -0.00216 0.00636 -0.01183 -0.00858 0.00028 75 4YZ -0.01442 0.00051 0.00085 -0.00500 -0.01212 76 6 C 1S 0.03563 0.00000 0.00408 0.00000 0.00000 77 2S -0.07501 0.00000 -0.00802 0.00000 0.00000 78 2PX -0.02721 -0.00002 -0.07159 0.00000 0.00001 79 2PY 0.00000 -0.15970 0.00001 0.08226 0.29482 80 2PZ 0.29391 -0.00001 0.04522 0.00000 0.00000 81 3S -0.15668 0.00000 -0.01489 0.00000 0.00000 82 3PX -0.00046 -0.00001 -0.03642 0.00000 0.00000 83 3PY 0.00000 -0.11076 0.00001 0.04758 0.16406 84 3PZ 0.14678 -0.00001 0.00257 0.00000 0.00000 85 4XX 0.00706 0.00000 -0.00183 0.00000 0.00000 86 4YY -0.00605 0.00000 -0.00455 0.00000 0.00000 87 4ZZ 0.00740 0.00000 0.00799 0.00000 0.00000 88 4XY 0.00000 0.00028 0.00000 -0.00879 -0.00172 89 4XZ -0.01258 0.00000 -0.01021 0.00000 0.00000 90 4YZ 0.00000 0.00025 0.00000 0.00169 -0.01246 91 7 H 1S 0.06837 -0.07699 -0.03753 -0.00781 -0.12566 92 2S 0.07232 -0.08724 -0.03946 -0.00229 -0.14784 93 8 H 1S 0.01326 0.02131 0.13781 -0.11177 -0.00695 94 2S 0.02765 0.00961 0.17205 -0.12580 0.00048 95 9 H 1S -0.03793 0.00498 -0.04205 0.01459 0.13646 96 2S -0.04834 -0.00798 -0.03694 0.01215 0.16111 97 10 H 1S -0.03208 0.00000 -0.10594 0.00001 0.00000 98 2S -0.03535 0.00000 -0.10956 0.00001 0.00000 99 11 H 1S 0.00127 0.00001 0.15023 0.00000 0.00000 100 2S -0.00087 0.00001 0.17271 0.00000 0.00000 101 12 H 1S 0.01327 -0.02129 0.13781 0.11177 0.00695 102 2S 0.02766 -0.00958 0.17205 0.12581 -0.00048 103 13 H 1S -0.03793 -0.00499 -0.04205 -0.01460 -0.13646 104 2S -0.04834 0.00798 -0.03694 -0.01215 -0.16111 105 14 H 1S 0.06838 0.07698 -0.03755 0.00780 0.12566 106 2S 0.07233 0.08722 -0.03948 0.00227 0.14784 107 15 H 1S 0.14530 0.00001 0.07634 0.00000 0.00000 108 2S 0.16875 0.00001 0.10752 0.00000 0.00000 109 16 H 1S 0.01539 -0.00001 -0.04731 0.00000 0.00000 110 2S 0.02355 -0.00001 -0.05035 0.00001 0.00000 111 17 C 1S -0.02665 0.00813 -0.00562 -0.01292 0.01108 112 2S 0.05668 -0.01814 0.00692 0.02962 -0.02093 113 2PX -0.06790 -0.09660 -0.08337 -0.23878 0.02979 114 2PY 0.25399 -0.00123 -0.19487 -0.01084 -0.01460 115 2PZ 0.12102 -0.23652 0.11927 0.10378 -0.00155 116 3S 0.11138 -0.03385 0.04723 0.05268 -0.06488 117 3PX -0.04362 -0.04298 -0.05796 -0.11470 0.01161 118 3PY 0.11364 -0.00350 -0.10698 -0.00424 -0.02947 119 3PZ 0.06134 -0.10699 0.07462 0.05834 -0.00417 120 4XX -0.00661 -0.01033 0.00042 -0.01126 0.00115 121 4YY 0.01085 0.00224 -0.00675 -0.00092 0.00468 122 4ZZ -0.01118 0.01063 0.00471 0.00827 -0.00502 123 4XY 0.00215 0.00689 -0.00221 0.01364 -0.00015 124 4XZ -0.00332 0.00817 -0.00207 -0.00480 0.00082 125 4YZ -0.00585 0.01386 0.00126 -0.00507 -0.00411 126 18 C 1S -0.02665 -0.00812 -0.00562 0.01292 -0.01108 127 2S 0.05668 0.01814 0.00692 -0.02962 0.02093 128 2PX -0.06790 0.09659 -0.08339 0.23878 -0.02979 129 2PY -0.25399 -0.00116 0.19487 -0.01082 -0.01461 130 2PZ 0.12103 0.23654 0.11922 -0.10377 0.00155 131 3S 0.11138 0.03384 0.04723 -0.05269 0.06488 132 3PX -0.04362 0.04296 -0.05797 0.11471 -0.01161 133 3PY -0.11363 -0.00347 0.10699 -0.00423 -0.02947 134 3PZ 0.06134 0.10700 0.07460 -0.05833 0.00417 135 4XX -0.00661 0.01033 0.00042 0.01127 -0.00115 136 4YY 0.01085 -0.00224 -0.00674 0.00092 -0.00468 137 4ZZ -0.01119 -0.01063 0.00471 -0.00827 0.00502 138 4XY -0.00214 0.00689 0.00220 0.01364 -0.00015 139 4XZ -0.00332 -0.00817 -0.00206 0.00480 -0.00082 140 4YZ 0.00586 0.01386 -0.00126 -0.00507 -0.00411 141 19 H 1S -0.06886 -0.09778 0.00723 -0.14792 0.01430 142 2S -0.07396 -0.09674 0.00337 -0.16221 0.02411 143 20 H 1S -0.10159 0.17308 0.01295 0.01581 -0.02311 144 2S -0.11728 0.18565 0.01390 0.01187 -0.03029 145 21 H 1S -0.10162 -0.17306 0.01299 -0.01579 0.02311 146 2S -0.11731 -0.18563 0.01394 -0.01185 0.03029 147 22 H 1S -0.06883 0.09781 0.00720 0.14792 -0.01431 148 2S -0.07393 0.09677 0.00334 0.16222 -0.02411 31 32 33 34 35 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.28645 0.07639 0.10366 0.12660 0.13377 1 1 C 1S -0.00481 -0.02777 -0.00864 -0.01203 0.04425 2 2S 0.01422 0.04941 0.02625 0.01387 -0.04545 3 2PX -0.18976 0.02859 0.04255 0.06134 -0.03677 4 2PY -0.00561 0.07086 0.07676 0.01541 -0.10422 5 2PZ -0.15682 0.02052 0.02959 -0.02533 -0.07965 6 3S 0.00674 0.34445 -0.00928 0.19554 -0.89305 7 3PX -0.09288 0.03587 0.10283 -0.07539 -0.15848 8 3PY 0.00397 0.11943 0.38106 0.09413 -0.28600 9 3PZ -0.07638 0.05345 0.05279 0.03827 -0.28044 10 4XX 0.01233 0.00032 0.01053 0.00193 0.00225 11 4YY -0.01286 -0.00538 -0.00760 -0.00102 -0.00211 12 4ZZ -0.00174 0.00144 -0.00807 -0.00273 0.00737 13 4XY -0.00609 -0.00612 -0.00841 -0.00610 0.00304 14 4XZ -0.00048 -0.00316 -0.00447 0.01045 0.00208 15 4YZ -0.00093 -0.00536 -0.00370 -0.00223 -0.00222 16 2 C 1S -0.00613 -0.04175 -0.00778 0.02751 0.05139 17 2S 0.01388 0.05991 0.00752 -0.00779 -0.04415 18 2PX 0.20070 -0.05506 0.05736 0.12672 0.09515 19 2PY 0.03091 0.06315 -0.04286 -0.00835 -0.12764 20 2PZ 0.14877 0.01583 0.07644 -0.15047 -0.01740 21 3S 0.02424 0.54621 0.11609 -0.66820 -0.97905 22 3PX 0.10611 -0.14770 0.15988 0.22309 0.36820 23 3PY 0.01938 0.21227 -0.27353 -0.00508 -0.22774 24 3PZ 0.07286 0.08164 0.13343 -0.44802 0.01590 25 4XX 0.01147 -0.00114 -0.00221 0.00083 0.00335 26 4YY -0.01248 -0.00676 0.00301 0.00130 0.00029 27 4ZZ -0.00094 -0.00285 -0.00072 0.00441 0.01025 28 4XY -0.00036 0.00404 0.01176 0.00069 -0.00154 29 4XZ -0.00209 0.00343 0.00301 -0.00491 -0.00733 30 4YZ 0.00298 0.00613 -0.00655 0.00490 0.00074 31 3 C 1S 0.01366 -0.05251 0.01987 -0.00233 0.00000 32 2S -0.03541 0.07621 0.00846 0.00078 0.00000 33 2PX -0.16219 -0.02974 -0.06177 0.14800 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.01499 35 2PZ -0.14667 -0.09092 0.15167 -0.06197 0.00000 36 3S -0.04091 0.71400 -0.55362 -0.02387 0.00000 37 3PX -0.07283 -0.07773 -0.33898 0.35914 0.00001 38 3PY 0.00000 0.00000 0.00000 -0.00002 0.26005 39 3PZ -0.07585 -0.27514 0.28542 0.02391 0.00001 40 4XX 0.01589 -0.01368 -0.00500 0.00595 0.00000 41 4YY -0.01601 0.00446 -0.00137 0.00196 0.00000 42 4ZZ 0.00470 -0.00120 0.01207 -0.00962 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.01093 44 4XZ 0.00239 0.00024 0.00015 -0.00230 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00429 46 4 C 1S -0.00613 -0.04175 -0.00778 0.02751 -0.05139 47 2S 0.01388 0.05990 0.00752 -0.00779 0.04416 48 2PX 0.20072 -0.05507 0.05737 0.12673 -0.09514 49 2PY -0.03092 -0.06314 0.04286 0.00836 -0.12765 50 2PZ 0.14876 0.01583 0.07645 -0.15047 0.01738 51 3S 0.02424 0.54618 0.11606 -0.66829 0.97908 52 3PX 0.10612 -0.14771 0.15992 0.22314 -0.36817 53 3PY -0.01938 -0.21226 0.27353 0.00508 -0.22774 54 3PZ 0.07286 0.08164 0.13344 -0.44803 -0.01598 55 4XX 0.01147 -0.00114 -0.00221 0.00083 -0.00335 56 4YY -0.01248 -0.00676 0.00301 0.00130 -0.00029 57 4ZZ -0.00094 -0.00285 -0.00072 0.00441 -0.01025 58 4XY 0.00036 -0.00404 -0.01176 -0.00069 -0.00154 59 4XZ -0.00209 0.00343 0.00301 -0.00491 0.00733 60 4YZ -0.00298 -0.00613 0.00655 -0.00490 0.00074 61 5 C 1S -0.00480 -0.02776 -0.00863 -0.01202 -0.04425 62 2S 0.01422 0.04941 0.02624 0.01387 0.04546 63 2PX -0.18978 0.02859 0.04255 0.06133 0.03678 64 2PY 0.00562 -0.07086 -0.07676 -0.01541 -0.10423 65 2PZ -0.15680 0.02052 0.02959 -0.02534 0.07965 66 3S 0.00673 0.34442 -0.00929 0.19543 0.89312 67 3PX -0.09289 0.03586 0.10283 -0.07541 0.15850 68 3PY -0.00396 -0.11943 -0.38103 -0.09410 -0.28606 69 3PZ -0.07637 0.05344 0.05278 0.03824 0.28047 70 4XX 0.01234 0.00032 0.01053 0.00193 -0.00225 71 4YY -0.01286 -0.00538 -0.00760 -0.00102 0.00211 72 4ZZ -0.00174 0.00144 -0.00807 -0.00273 -0.00737 73 4XY 0.00609 0.00611 0.00841 0.00610 0.00304 74 4XZ -0.00048 -0.00316 -0.00447 0.01045 -0.00208 75 4YZ 0.00093 0.00536 0.00370 0.00223 -0.00222 76 6 C 1S 0.01429 -0.04853 0.00199 0.00400 0.00000 77 2S -0.03329 0.07014 -0.03139 -0.00135 0.00000 78 2PX 0.16247 0.04112 0.05541 0.18135 0.00001 79 2PY -0.00001 0.00000 0.00000 -0.00001 0.03453 80 2PZ 0.12151 0.07500 0.02150 -0.11382 -0.00001 81 3S -0.05218 0.62683 0.31277 -0.14118 -0.00002 82 3PX 0.07356 0.13588 0.11399 0.57993 0.00004 83 3PY 0.00000 -0.00001 -0.00001 -0.00004 0.39756 84 3PZ 0.04961 0.23295 -0.16516 -0.36147 -0.00004 85 4XX 0.01524 -0.00778 0.00434 -0.00257 0.00000 86 4YY -0.01167 0.00107 0.00095 0.00234 0.00000 87 4ZZ 0.00103 -0.00385 -0.00105 0.00043 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.00116 89 4XZ 0.01192 -0.00293 -0.01072 -0.00673 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00450 91 7 H 1S -0.09610 -0.03233 -0.03936 -0.01158 -0.00481 92 2S -0.10968 -0.45662 -0.48852 -0.17118 0.77857 93 8 H 1S 0.03000 0.00235 -0.03228 0.03513 0.04825 94 2S 0.03115 -0.38964 -0.17889 0.92844 0.68423 95 9 H 1S -0.07462 -0.02934 0.01637 -0.01646 -0.00587 96 2S -0.08877 -0.45469 0.33081 -0.09919 0.63700 97 10 H 1S 0.12168 -0.03928 -0.01882 0.03491 0.00000 98 2S 0.14564 -0.47856 -0.19691 0.57452 0.00001 99 11 H 1S 0.04683 0.00369 0.04133 -0.04031 0.00000 100 2S 0.04356 -0.47232 0.74971 -0.36181 0.00000 101 12 H 1S 0.02999 0.00235 -0.03227 0.03514 -0.04825 102 2S 0.03114 -0.38962 -0.17888 0.92852 -0.68414 103 13 H 1S -0.07462 -0.02934 0.01637 -0.01646 0.00586 104 2S -0.08877 -0.45468 0.33083 -0.09913 -0.63711 105 14 H 1S -0.09610 -0.03233 -0.03936 -0.01158 0.00480 106 2S -0.10968 -0.45661 -0.48850 -0.17110 -0.77868 107 15 H 1S -0.02467 -0.00684 0.03051 0.02859 0.00001 108 2S -0.01732 -0.37052 0.15968 0.86531 0.00007 109 16 H 1S 0.14793 -0.02007 -0.01867 -0.02655 -0.00001 110 2S 0.17952 -0.54927 -0.25529 -0.52312 -0.00003 111 17 C 1S -0.00116 -0.04817 0.00616 -0.00174 -0.04909 112 2S 0.00175 0.06974 -0.00344 -0.01697 0.04769 113 2PX 0.02103 0.05442 0.13537 0.12065 0.05178 114 2PY -0.04879 -0.06330 0.02694 -0.01897 -0.01723 115 2PZ 0.05213 -0.04968 0.14388 -0.05622 -0.06937 116 3S 0.00783 0.65766 -0.12535 0.27120 0.86870 117 3PX 0.00722 0.16324 0.32621 0.26430 0.17103 118 3PY -0.02370 -0.18155 0.11438 -0.07924 0.15423 119 3PZ 0.03106 -0.15423 0.38526 -0.10632 -0.30579 120 4XX 0.00892 -0.01033 -0.00841 -0.00096 -0.00690 121 4YY -0.00249 0.00036 0.00082 -0.00468 -0.00568 122 4ZZ -0.00660 -0.00001 0.00998 0.00522 0.00199 123 4XY 0.00096 0.00448 0.01153 0.00647 -0.00137 124 4XZ -0.00278 -0.00463 0.00552 -0.00442 0.00066 125 4YZ 0.00065 -0.00130 0.00306 0.00016 0.00286 126 18 C 1S -0.00116 -0.04817 0.00616 -0.00174 0.04909 127 2S 0.00175 0.06974 -0.00344 -0.01697 -0.04769 128 2PX 0.02101 0.05443 0.13536 0.12067 -0.05177 129 2PY 0.04879 0.06329 -0.02696 0.01896 -0.01723 130 2PZ 0.05214 -0.04967 0.14387 -0.05622 0.06937 131 3S 0.00784 0.65768 -0.12525 0.27132 -0.86874 132 3PX 0.00721 0.16331 0.32613 0.26436 -0.17101 133 3PY 0.02369 0.18154 -0.11445 0.07919 0.15422 134 3PZ 0.03106 -0.15419 0.38529 -0.10631 0.30579 135 4XX 0.00891 -0.01033 -0.00841 -0.00096 0.00690 136 4YY -0.00249 0.00036 0.00082 -0.00468 0.00568 137 4ZZ -0.00660 -0.00001 0.00998 0.00522 -0.00199 138 4XY -0.00096 -0.00447 -0.01153 -0.00647 -0.00138 139 4XZ -0.00278 -0.00463 0.00552 -0.00442 -0.00066 140 4YZ -0.00065 0.00130 -0.00306 -0.00016 0.00286 141 19 H 1S 0.04032 -0.02972 -0.05311 -0.02467 -0.01951 142 2S 0.05170 -0.54656 -0.52318 -0.45157 -0.47332 143 20 H 1S -0.03082 -0.00551 0.05253 0.00389 0.01554 144 2S -0.04106 -0.40905 0.75367 -0.09032 -0.43426 145 21 H 1S -0.03082 -0.00551 0.05253 0.00389 -0.01554 146 2S -0.04106 -0.40905 0.75362 -0.09034 0.43432 147 22 H 1S 0.04030 -0.02972 -0.05311 -0.02467 0.01951 148 2S 0.05169 -0.54659 -0.52319 -0.45166 0.47329 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.14438 0.15028 0.17042 0.17474 0.17737 1 1 C 1S 0.03366 0.02803 0.06012 0.01311 0.05227 2 2S -0.03618 -0.01935 -0.05590 -0.01327 -0.06349 3 2PX -0.04650 -0.00539 0.00978 0.08656 -0.01169 4 2PY -0.03954 -0.06279 -0.02558 -0.10879 -0.05178 5 2PZ 0.00964 0.01784 -0.09052 0.00264 -0.08860 6 3S -0.57013 -0.62675 -1.07473 -0.24624 -0.83403 7 3PX -0.21691 0.06042 0.10070 0.53870 -0.25349 8 3PY -0.11026 -0.17881 -0.18294 -0.34485 -0.18082 9 3PZ -0.04085 0.18304 -0.07184 -0.18185 -0.44940 10 4XX 0.00097 0.00576 -0.00121 0.01002 0.00034 11 4YY 0.00529 0.00253 -0.00101 0.00024 0.01066 12 4ZZ 0.00086 -0.00487 0.01389 -0.00730 -0.00059 13 4XY 0.00817 -0.00829 -0.00304 0.00319 -0.01113 14 4XZ -0.00945 -0.00414 0.00958 0.00378 0.00304 15 4YZ -0.00313 -0.00006 0.00032 0.00123 -0.00236 16 2 C 1S 0.04566 -0.01476 -0.04658 -0.08859 0.02631 17 2S -0.06348 0.02004 0.02871 0.09013 -0.00081 18 2PX 0.02637 0.02850 0.03084 -0.04812 0.05495 19 2PY -0.09629 0.05947 0.11849 -0.03621 0.03472 20 2PZ 0.08181 -0.00403 -0.17602 0.09729 0.07450 21 3S -0.67092 0.27056 1.00720 1.55108 -0.63998 22 3PX 0.07776 0.34257 0.18652 -0.04106 0.19803 23 3PY -0.30379 0.22460 0.38892 -0.14334 0.41543 24 3PZ 0.33894 0.06159 -0.52080 0.33558 0.34190 25 4XX -0.00480 -0.00621 -0.00600 -0.00815 -0.00222 26 4YY 0.01341 0.00188 0.00153 -0.00222 0.01075 27 4ZZ 0.00125 0.00240 -0.00360 -0.00811 -0.00256 28 4XY -0.00249 0.00378 -0.00044 -0.00426 0.00538 29 4XZ 0.00493 0.00872 -0.00824 -0.00588 -0.00967 30 4YZ -0.00643 0.00031 0.00244 -0.00623 0.00814 31 3 C 1S -0.01230 -0.09024 0.00000 0.00001 -0.07622 32 2S 0.00960 0.09785 0.00000 -0.00001 0.05505 33 2PX 0.05638 -0.15576 -0.00002 0.00003 -0.02060 34 2PY 0.00000 0.00000 -0.02247 -0.15802 -0.00002 35 2PZ -0.01686 -0.09042 0.00000 -0.00001 0.06273 36 3S 0.22088 1.60600 0.00000 -0.00026 1.56482 37 3PX 0.04673 -0.53103 -0.00007 0.00008 0.09751 38 3PY 0.00001 -0.00001 -0.37769 -0.59167 -0.00008 39 3PZ -0.17689 -0.21385 0.00000 -0.00004 0.30625 40 4XX -0.00484 -0.00583 0.00000 0.00000 0.00457 41 4YY -0.01146 -0.00424 0.00000 0.00000 -0.01154 42 4ZZ 0.01451 -0.00911 0.00000 0.00000 -0.00481 43 4XY 0.00000 0.00000 0.01066 0.00805 0.00000 44 4XZ 0.00813 0.00442 0.00000 0.00000 0.00009 45 4YZ 0.00000 0.00000 -0.00149 0.01537 0.00000 46 4 C 1S 0.04565 -0.01475 0.04658 0.08858 0.02633 47 2S -0.06348 0.02004 -0.02872 -0.09012 -0.00084 48 2PX 0.02636 0.02851 -0.03084 0.04811 0.05494 49 2PY 0.09628 -0.05947 0.11849 -0.03621 -0.03472 50 2PZ 0.08181 -0.00403 0.17600 -0.09730 0.07450 51 3S -0.67083 0.27046 -1.00721 -1.55089 -0.64039 52 3PX 0.07774 0.34260 -0.18649 0.04096 0.19796 53 3PY 0.30377 -0.22462 0.38899 -0.14331 -0.41541 54 3PZ 0.33891 0.06156 0.52074 -0.33565 0.34191 55 4XX -0.00480 -0.00621 0.00600 0.00815 -0.00222 56 4YY 0.01341 0.00188 -0.00153 0.00222 0.01075 57 4ZZ 0.00125 0.00240 0.00360 0.00811 -0.00256 58 4XY 0.00249 -0.00378 -0.00044 -0.00426 -0.00538 59 4XZ 0.00493 0.00871 0.00824 0.00588 -0.00967 60 4YZ 0.00643 -0.00032 0.00244 -0.00624 -0.00814 61 5 C 1S 0.03366 0.02804 -0.06012 -0.01311 0.05225 62 2S -0.03618 -0.01936 0.05591 0.01327 -0.06347 63 2PX -0.04650 -0.00540 -0.00978 -0.08657 -0.01170 64 2PY 0.03952 0.06279 -0.02559 -0.10880 0.05173 65 2PZ 0.00965 0.01783 0.09051 -0.00260 -0.08859 66 3S -0.57007 -0.62687 1.07481 0.24642 -0.83375 67 3PX -0.21691 0.06039 -0.10068 -0.53868 -0.25358 68 3PY 0.11022 0.17882 -0.18299 -0.34483 0.18064 69 3PZ -0.04083 0.18304 0.07187 0.18199 -0.44935 70 4XX 0.00097 0.00576 0.00121 -0.01001 0.00033 71 4YY 0.00529 0.00253 0.00101 -0.00025 0.01065 72 4ZZ 0.00086 -0.00486 -0.01389 0.00730 -0.00059 73 4XY -0.00817 0.00829 -0.00304 0.00319 0.01113 74 4XZ -0.00945 -0.00414 -0.00958 -0.00378 0.00304 75 4YZ 0.00313 0.00006 0.00032 0.00123 0.00236 76 6 C 1S 0.00321 0.07513 0.00000 0.00001 -0.10556 77 2S -0.02161 -0.09395 0.00000 -0.00001 0.09788 78 2PX -0.05776 -0.01253 -0.00001 -0.00002 0.16556 79 2PY 0.00000 -0.00001 0.11789 -0.05709 -0.00002 80 2PZ -0.02074 -0.18904 -0.00002 0.00002 0.05469 81 3S 0.09098 -1.26953 -0.00010 -0.00015 1.82115 82 3PX -0.16812 -0.00280 -0.00002 -0.00007 0.60317 83 3PY 0.00000 -0.00003 0.51674 -0.15129 -0.00001 84 3PZ -0.03937 -0.54079 -0.00006 0.00006 0.10752 85 4XX 0.01075 0.00514 0.00000 0.00000 -0.01053 86 4YY -0.00374 0.00313 0.00000 0.00000 -0.01900 87 4ZZ -0.00632 0.00641 0.00000 0.00000 0.00246 88 4XY 0.00000 0.00000 0.00987 0.00987 0.00000 89 4XZ 0.01481 -0.00826 0.00000 0.00000 -0.00552 90 4YZ 0.00000 0.00000 0.01409 -0.01028 0.00000 91 7 H 1S 0.01273 -0.01310 0.00805 0.02230 0.01637 92 2S 0.43478 0.30313 0.59430 0.38455 0.74804 93 8 H 1S -0.02912 -0.01828 0.02466 -0.01976 0.01357 94 2S 0.00208 -0.06188 0.32291 -0.92047 -0.01778 95 9 H 1S 0.05898 0.00906 -0.02894 0.02832 -0.02156 96 2S 0.90418 -0.21245 -1.10235 -0.11036 0.14513 97 10 H 1S -0.01756 -0.00844 -0.00001 0.00000 0.02605 98 2S 0.04332 -1.18927 -0.00008 0.00021 -0.42264 99 11 H 1S 0.01992 -0.03153 0.00000 0.00000 -0.00110 100 2S -0.16461 -0.68423 0.00001 0.00000 -0.19292 101 12 H 1S -0.02912 -0.01828 -0.02466 0.01976 0.01357 102 2S 0.00203 -0.06178 -0.32283 0.92043 -0.01766 103 13 H 1S 0.05898 0.00906 0.02894 -0.02832 -0.02156 104 2S 0.90410 -0.21244 1.10235 0.11028 0.14525 105 14 H 1S 0.01272 -0.01310 -0.00805 -0.02230 0.01635 106 2S 0.43470 0.30319 -0.59440 -0.38469 0.74773 107 15 H 1S -0.06063 0.04567 0.00000 0.00000 0.01877 108 2S -0.23986 1.05644 0.00006 -0.00006 -0.28742 109 16 H 1S 0.07289 -0.00061 0.00001 0.00000 -0.04975 110 2S 0.34848 0.70330 0.00010 0.00011 -1.42882 111 17 C 1S -0.06574 -0.00214 0.02358 -0.06332 0.01861 112 2S 0.08306 -0.00831 -0.00948 0.03883 -0.02671 113 2PX 0.07044 -0.00793 0.07542 0.04140 -0.00102 114 2PY -0.06917 -0.00714 -0.01942 -0.05415 0.04819 115 2PZ -0.03200 0.03049 0.07615 -0.03000 0.04481 116 3S 1.07328 0.09509 -0.47231 1.30115 -0.26302 117 3PX 0.17660 -0.00017 0.32647 0.07621 0.04376 118 3PY -0.36881 -0.05972 -0.06650 0.01159 0.01250 119 3PZ -0.00795 0.16703 0.22573 0.01280 0.08560 120 4XX -0.00832 -0.01117 -0.00276 0.00155 0.00125 121 4YY 0.00571 -0.00156 0.00475 -0.00427 0.00422 122 4ZZ -0.00897 0.01096 0.00326 -0.01218 -0.00127 123 4XY -0.00124 0.00360 -0.00281 0.00101 -0.00397 124 4XZ -0.00103 0.00395 -0.00121 -0.00319 -0.00193 125 4YZ 0.00213 0.01034 -0.00169 -0.00044 0.00681 126 18 C 1S -0.06573 -0.00213 -0.02358 0.06332 0.01861 127 2S 0.08305 -0.00832 0.00948 -0.03882 -0.02671 128 2PX 0.07045 -0.00793 -0.07542 -0.04140 -0.00102 129 2PY 0.06915 0.00713 -0.01940 -0.05414 -0.04823 130 2PZ -0.03199 0.03050 -0.07618 0.03002 0.04482 131 3S 1.07317 0.09490 0.47237 -1.30113 -0.26301 132 3PX 0.17662 -0.00017 -0.32647 -0.07621 0.04381 133 3PY 0.36879 0.05969 -0.06645 0.01159 -0.01259 134 3PZ -0.00789 0.16706 -0.22580 -0.01275 0.08563 135 4XX -0.00832 -0.01117 0.00276 -0.00155 0.00125 136 4YY 0.00571 -0.00155 -0.00475 0.00427 0.00422 137 4ZZ -0.00897 0.01096 -0.00326 0.01218 -0.00127 138 4XY 0.00124 -0.00360 -0.00282 0.00101 0.00397 139 4XZ -0.00103 0.00395 0.00121 0.00320 -0.00193 140 4YZ -0.00212 -0.01034 -0.00169 -0.00044 -0.00681 141 19 H 1S -0.02486 -0.04143 -0.00845 0.01541 0.01415 142 2S -0.76867 -0.10786 -0.24212 -0.51333 0.11840 143 20 H 1S -0.01934 0.06250 0.00936 -0.04609 -0.00602 144 2S -0.50119 0.23966 0.55100 -0.54633 0.24989 145 21 H 1S -0.01934 0.06251 -0.00937 0.04609 -0.00600 146 2S -0.50114 0.23977 -0.55111 0.54640 0.24999 147 22 H 1S -0.02486 -0.04143 0.00844 -0.01541 0.01414 148 2S -0.76860 -0.10780 0.24211 0.51327 0.11835 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.18201 0.18396 0.19508 0.20479 0.21495 1 1 C 1S 0.04865 0.00299 -0.00057 0.04355 -0.01531 2 2S -0.07542 0.00125 -0.02154 -0.05379 -0.00349 3 2PX -0.00813 -0.07485 0.00964 -0.10770 0.09926 4 2PY -0.06081 -0.19272 -0.08848 0.04657 -0.06423 5 2PZ 0.18336 0.01331 -0.21323 -0.04951 -0.01596 6 3S -0.60164 -0.14987 0.17585 -0.73669 0.37692 7 3PX -0.09680 -0.29188 0.07293 -0.32213 0.22833 8 3PY -0.31421 -0.63291 -0.49432 0.10061 -0.35194 9 3PZ 0.58026 -0.00706 -0.71065 -0.34003 -0.05402 10 4XX 0.01202 0.00191 0.00080 -0.00289 0.00644 11 4YY -0.00838 0.00232 0.01272 -0.00377 -0.00162 12 4ZZ 0.00512 -0.00226 -0.01193 0.01342 -0.00915 13 4XY -0.00463 0.00070 0.00560 0.00390 -0.00174 14 4XZ -0.00001 -0.00563 0.00234 -0.01104 0.00346 15 4YZ 0.00803 0.01501 -0.00563 -0.01476 0.00544 16 2 C 1S -0.03964 0.01186 -0.04194 -0.00702 -0.03931 17 2S 0.05428 0.00482 0.05917 0.01136 0.04069 18 2PX 0.05076 -0.03602 -0.07498 -0.09485 -0.00482 19 2PY 0.04246 -0.07232 0.00031 -0.04786 -0.03210 20 2PZ 0.02938 0.05494 -0.03914 0.10358 0.15547 21 3S 0.56227 -0.29371 0.64890 0.07344 0.69097 22 3PX 0.03243 -0.18795 -0.34810 -0.28325 -0.14497 23 3PY 0.32307 0.02473 0.12246 -0.12386 -0.21686 24 3PZ 0.04837 0.26603 -0.00816 0.45598 0.57102 25 4XX -0.01349 0.00122 0.00487 0.00199 -0.00798 26 4YY 0.00071 0.00581 -0.00734 0.00022 0.00593 27 4ZZ 0.00436 -0.00218 -0.00484 -0.00444 -0.00564 28 4XY -0.00976 -0.00966 -0.00817 0.00537 -0.00421 29 4XZ 0.00176 0.00720 -0.00754 0.00349 -0.00153 30 4YZ 0.00993 -0.00210 -0.00103 -0.00251 -0.00218 31 3 C 1S 0.01690 0.00001 0.05705 0.00000 0.04284 32 2S -0.01488 -0.00001 -0.07013 0.00000 -0.03300 33 2PX 0.21373 0.00006 0.02105 0.00000 0.05422 34 2PY 0.00002 -0.02370 0.00000 0.01731 -0.00001 35 2PZ -0.03185 -0.00001 -0.07797 0.00001 0.03444 36 3S -0.24202 -0.00014 -0.77643 0.00004 -0.73818 37 3PX 0.79451 0.00023 0.09653 -0.00001 0.10557 38 3PY -0.00002 0.08890 0.00000 -0.00175 -0.00007 39 3PZ -0.13385 -0.00005 -0.17062 0.00002 -0.27789 40 4XX 0.01505 0.00000 -0.00131 0.00000 0.00360 41 4YY 0.00382 0.00000 0.01286 0.00000 -0.00569 42 4ZZ -0.01071 0.00000 0.00244 0.00000 0.01484 43 4XY 0.00000 -0.00005 0.00000 -0.01003 0.00001 44 4XZ 0.00524 0.00000 0.00716 0.00000 0.01069 45 4YZ 0.00000 0.00766 0.00000 0.01178 0.00000 46 4 C 1S -0.03964 -0.01189 -0.04195 0.00701 -0.03929 47 2S 0.05430 -0.00479 0.05917 -0.01135 0.04066 48 2PX 0.05073 0.03605 -0.07498 0.09487 -0.00489 49 2PY -0.04239 -0.07235 -0.00031 -0.04787 0.03208 50 2PZ 0.02947 -0.05494 -0.03913 -0.10355 0.15549 51 3S 0.56225 0.29417 0.64896 -0.07336 0.69062 52 3PX 0.03228 0.18798 -0.34808 0.28332 -0.14528 53 3PY -0.32301 0.02453 -0.12242 -0.12391 0.21679 54 3PZ 0.04870 -0.26607 -0.00815 -0.45588 0.57110 55 4XX -0.01349 -0.00123 0.00487 -0.00199 -0.00797 56 4YY 0.00071 -0.00582 -0.00734 -0.00022 0.00593 57 4ZZ 0.00436 0.00218 -0.00484 0.00444 -0.00565 58 4XY 0.00977 -0.00965 0.00817 0.00537 0.00421 59 4XZ 0.00176 -0.00720 -0.00754 -0.00350 -0.00153 60 4YZ -0.00993 -0.00210 0.00103 -0.00251 0.00218 61 5 C 1S 0.04865 -0.00296 -0.00057 -0.04354 -0.01533 62 2S -0.07542 -0.00129 -0.02154 0.05378 -0.00347 63 2PX -0.00816 0.07482 0.00965 0.10772 0.09919 64 2PY 0.06096 -0.19269 0.08846 0.04659 0.06422 65 2PZ 0.18338 -0.01315 -0.21323 0.04951 -0.01599 66 3S -0.60169 0.14950 0.17593 0.73656 0.37740 67 3PX -0.09687 0.29179 0.07302 0.32217 0.22815 68 3PY 0.31468 -0.63273 0.49425 0.10068 0.35194 69 3PZ 0.58024 0.00760 -0.71064 0.34004 -0.05416 70 4XX 0.01202 -0.00190 0.00080 0.00290 0.00643 71 4YY -0.00837 -0.00233 0.01272 0.00377 -0.00162 72 4ZZ 0.00512 0.00226 -0.01193 -0.01342 -0.00915 73 4XY 0.00463 0.00071 -0.00560 0.00390 0.00174 74 4XZ -0.00001 0.00563 0.00234 0.01104 0.00346 75 4YZ -0.00804 0.01500 0.00562 -0.01476 -0.00544 76 6 C 1S 0.02746 0.00002 -0.00778 0.00000 0.05438 77 2S -0.02791 -0.00002 0.02636 0.00000 -0.05402 78 2PX -0.01053 -0.00001 -0.11544 0.00003 0.26930 79 2PY 0.00007 -0.17615 0.00001 0.21170 -0.00003 80 2PZ 0.10348 0.00003 -0.04680 -0.00001 -0.07498 81 3S -0.51513 -0.00033 -0.04584 -0.00004 -0.98801 82 3PX 0.08902 0.00001 -0.31111 0.00011 0.92765 83 3PY 0.00017 -0.39764 0.00002 0.77112 -0.00002 84 3PZ 0.42073 0.00013 0.19272 -0.00003 -0.00604 85 4XX -0.00520 0.00000 0.00180 0.00000 -0.00105 86 4YY 0.00945 0.00001 -0.02206 0.00000 0.00065 87 4ZZ -0.00224 0.00000 0.01690 0.00000 0.00949 88 4XY 0.00000 -0.00693 0.00000 -0.01080 0.00000 89 4XZ -0.00832 0.00000 0.00034 0.00000 -0.00259 90 4YZ 0.00000 -0.00917 0.00000 0.01723 0.00000 91 7 H 1S -0.00501 0.07605 0.05907 -0.04827 0.00952 92 2S 0.26186 0.96215 0.82224 0.28702 0.12919 93 8 H 1S -0.00638 -0.04943 0.02280 -0.04882 -0.03729 94 2S -0.31813 -0.32122 -0.31332 -0.69313 -0.88618 95 9 H 1S -0.01592 0.04195 -0.04566 0.01394 0.03879 96 2S -0.37229 0.39136 -0.50998 0.35454 0.37515 97 10 H 1S 0.09390 0.00003 -0.00449 0.00001 0.01579 98 2S 1.18008 0.00037 0.38263 -0.00001 0.44718 99 11 H 1S -0.06259 -0.00002 0.00674 0.00000 0.02373 100 2S -0.45284 -0.00014 0.14364 0.00003 0.18520 101 12 H 1S -0.00642 0.04942 0.02280 0.04881 -0.03731 102 2S -0.31857 0.32102 -0.31332 0.69302 -0.88633 103 13 H 1S -0.01588 -0.04195 -0.04566 -0.01393 0.03879 104 2S -0.37190 -0.39166 -0.50997 -0.35450 0.37518 105 14 H 1S -0.00496 -0.07605 0.05907 0.04827 0.00951 106 2S 0.26249 -0.96207 0.82212 -0.28695 0.12914 107 15 H 1S -0.01042 -0.00001 0.04406 0.00001 0.07290 108 2S -0.21082 -0.00001 -0.20283 0.00012 1.31705 109 16 H 1S -0.05267 -0.00002 0.01841 -0.00001 -0.04924 110 2S -0.12245 0.00004 0.36956 -0.00009 -0.75179 111 17 C 1S -0.03003 0.08938 0.02465 -0.00201 0.00865 112 2S 0.01998 -0.10708 -0.02433 -0.01357 -0.00480 113 2PX -0.00282 0.01888 0.17591 0.08174 -0.03888 114 2PY -0.04853 -0.12678 0.02326 0.25147 -0.03011 115 2PZ 0.14692 0.06260 -0.01265 0.02490 -0.10845 116 3S 0.50888 -1.32261 -0.44012 0.15664 -0.11616 117 3PX -0.11104 -0.01814 0.64722 0.17842 -0.03474 118 3PY -0.18304 -0.42343 0.06000 0.94096 -0.04131 119 3PZ 0.49318 0.20860 -0.18495 0.12377 -0.43789 120 4XX -0.00383 -0.00012 -0.00285 0.00671 -0.00350 121 4YY -0.00305 0.02337 0.00014 -0.01804 -0.00459 122 4ZZ -0.00089 -0.00300 0.00515 0.01338 0.01090 123 4XY -0.00936 0.00317 0.00730 -0.00296 -0.00811 124 4XZ 0.01651 0.00070 -0.01162 -0.00075 -0.00568 125 4YZ 0.01402 -0.00447 -0.00167 -0.00040 -0.00413 126 18 C 1S -0.02998 -0.08941 0.02464 0.00201 0.00864 127 2S 0.01991 0.10710 -0.02432 0.01357 -0.00479 128 2PX -0.00282 -0.01890 0.17591 -0.08173 -0.03878 129 2PY 0.04862 -0.12673 -0.02326 0.25149 0.03011 130 2PZ 0.14695 -0.06251 -0.01264 -0.02492 -0.10840 131 3S 0.50825 1.32306 -0.43998 -0.15654 -0.11578 132 3PX -0.11109 0.01797 0.64725 -0.17837 -0.03443 133 3PY 0.18332 -0.42328 -0.06002 0.94103 0.04124 134 3PZ 0.49330 -0.20827 -0.18488 -0.12382 -0.43765 135 4XX -0.00383 0.00012 -0.00285 -0.00671 -0.00351 136 4YY -0.00303 -0.02337 0.00014 0.01804 -0.00460 137 4ZZ -0.00089 0.00300 0.00514 -0.01338 0.01090 138 4XY 0.00935 0.00317 -0.00730 -0.00295 0.00812 139 4XZ 0.01651 -0.00069 -0.01162 0.00075 -0.00568 140 4YZ -0.01402 -0.00448 0.00167 -0.00040 0.00413 141 19 H 1S 0.01058 -0.00176 -0.05553 0.02292 0.00484 142 2S -0.24157 0.29056 -0.60783 0.10494 0.16761 143 20 H 1S 0.06789 -0.00136 -0.00181 0.05650 -0.01997 144 2S 0.35278 0.54800 0.34908 0.68584 -0.45662 145 21 H 1S 0.06789 0.00141 -0.00182 -0.05650 -0.01995 146 2S 0.35301 -0.54784 0.34900 -0.68599 -0.45634 147 22 H 1S 0.01058 0.00177 -0.05553 -0.02291 0.00482 148 2S -0.24144 -0.29069 -0.60792 -0.10492 0.16711 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.22284 0.22353 0.24312 0.25156 0.26741 1 1 C 1S -0.07162 0.02253 -0.06437 0.03097 0.07260 2 2S 0.05838 -0.00900 0.03104 -0.02143 -0.02310 3 2PX -0.12380 -0.13761 -0.07959 -0.06532 0.01244 4 2PY -0.02277 -0.08071 -0.09342 -0.05054 0.07070 5 2PZ -0.03052 0.05977 0.02136 -0.00404 0.00017 6 3S 1.35262 -0.48476 1.43761 -0.76401 -1.80993 7 3PX -0.27895 -0.49231 -0.38911 -0.43402 0.36550 8 3PY -0.18908 -0.35393 -0.69507 -0.20854 0.78142 9 3PZ -0.13441 0.44817 0.15454 0.00017 0.01881 10 4XX -0.01607 -0.00350 -0.00272 0.00566 0.01003 11 4YY 0.00358 0.00111 -0.01071 -0.00209 -0.00605 12 4ZZ 0.00101 0.00912 0.00407 0.00099 0.00109 13 4XY -0.00236 -0.00583 0.00424 -0.01984 0.00781 14 4XZ -0.00150 0.00320 0.00070 -0.01476 0.00379 15 4YZ 0.00244 -0.00078 0.01409 0.00034 -0.00668 16 2 C 1S 0.04876 -0.02135 0.01549 0.01760 -0.07110 17 2S -0.05869 0.02103 0.01357 -0.01674 0.02673 18 2PX -0.11934 -0.02948 -0.05334 -0.00564 0.03975 19 2PY 0.10282 0.01077 -0.16497 0.23071 -0.13080 20 2PZ -0.00219 -0.12790 -0.02080 0.11534 -0.05171 21 3S -0.70386 0.26608 -0.50588 -0.41394 1.60598 22 3PX -0.62033 0.04370 -0.44731 0.09908 0.37703 23 3PY 0.33325 -0.00039 -0.46980 0.85064 -1.16311 24 3PZ 0.01696 -0.63789 -0.12691 0.44149 -0.16379 25 4XX 0.01724 0.00645 0.01154 -0.00316 -0.00509 26 4YY -0.00331 -0.01075 -0.01610 -0.00196 -0.01708 27 4ZZ -0.00613 -0.00267 0.00813 0.00368 0.01463 28 4XY -0.00415 0.00573 -0.01013 0.00737 0.00107 29 4XZ 0.00498 0.00525 0.00676 0.01338 0.00154 30 4YZ 0.00153 -0.00669 0.00512 0.01435 -0.01196 31 3 C 1S -0.00001 0.06346 0.00996 0.00000 0.08015 32 2S 0.00001 -0.06874 -0.01371 0.00000 -0.04776 33 2PX 0.00008 -0.20548 -0.11751 0.00001 -0.09175 34 2PY 0.03876 0.00000 0.00004 0.28204 0.00000 35 2PZ -0.00002 0.16972 -0.19895 0.00003 -0.23155 36 3S 0.00020 -1.14125 -0.02894 -0.00010 -1.78097 37 3PX 0.00030 -0.81368 -0.34124 0.00002 -0.82561 38 3PY 0.32574 0.00007 0.00017 1.29096 0.00000 39 3PZ -0.00018 0.66018 -0.83123 0.00013 -1.22656 40 4XX 0.00000 -0.00390 -0.00382 0.00000 -0.00729 41 4YY -0.00001 0.01479 0.01437 0.00000 0.01022 42 4ZZ 0.00000 -0.00102 -0.00689 0.00000 0.00335 43 4XY -0.02046 0.00000 0.00000 -0.01704 0.00000 44 4XZ 0.00000 -0.00773 0.01252 0.00000 0.01382 45 4YZ -0.00573 0.00000 0.00000 -0.01692 0.00000 46 4 C 1S -0.04877 -0.02137 0.01547 -0.01761 -0.07110 47 2S 0.05869 0.02106 0.01359 0.01674 0.02673 48 2PX 0.11938 -0.02943 -0.05330 0.00566 0.03975 49 2PY 0.10281 -0.01073 0.16505 0.23067 0.13078 50 2PZ 0.00233 -0.12789 -0.02081 -0.11536 -0.05172 51 3S 0.70410 0.26638 -0.50555 0.41406 1.60591 52 3PX 0.62036 0.04398 -0.44706 -0.09894 0.37702 53 3PY 0.33321 0.00047 0.47013 0.85054 1.16304 54 3PZ -0.01632 -0.63787 -0.12698 -0.44158 -0.16386 55 4XX -0.01725 0.00645 0.01153 0.00316 -0.00509 56 4YY 0.00332 -0.01075 -0.01610 0.00196 -0.01708 57 4ZZ 0.00612 -0.00267 0.00813 -0.00368 0.01463 58 4XY -0.00414 -0.00573 0.01013 0.00736 -0.00107 59 4XZ -0.00499 0.00525 0.00675 -0.01338 0.00154 60 4YZ 0.00153 0.00669 -0.00512 0.01435 0.01197 61 5 C 1S 0.07162 0.02258 -0.06436 -0.03095 0.07259 62 2S -0.05838 -0.00903 0.03103 0.02142 -0.02310 63 2PX 0.12393 -0.13756 -0.07952 0.06531 0.01243 64 2PY -0.02280 0.08072 0.09339 -0.05057 -0.07068 65 2PZ 0.03046 0.05978 0.02139 0.00405 0.00017 66 3S -1.35261 -0.48562 1.43742 0.76363 -1.80975 67 3PX 0.27938 -0.49229 -0.38880 0.43403 0.36543 68 3PY -0.18927 0.35390 0.69493 -0.20873 -0.78133 69 3PZ 0.13403 0.44821 0.15468 -0.00014 0.01880 70 4XX 0.01607 -0.00349 -0.00271 -0.00566 0.01003 71 4YY -0.00358 0.00111 -0.01071 0.00209 -0.00605 72 4ZZ -0.00102 0.00912 0.00407 -0.00099 0.00108 73 4XY -0.00236 0.00583 -0.00425 -0.01983 -0.00781 74 4XZ 0.00150 0.00320 0.00070 0.01476 0.00379 75 4YZ 0.00244 0.00078 -0.01409 0.00034 0.00668 76 6 C 1S -0.00001 0.01094 0.05889 -0.00001 -0.07197 77 2S -0.00001 0.02461 -0.03730 0.00000 0.00437 78 2PX 0.00002 0.12671 0.12262 -0.00001 0.06089 79 2PY -0.01224 -0.00001 0.00001 0.00606 0.00000 80 2PZ -0.00002 -0.03622 0.22440 -0.00002 -0.00454 81 3S 0.00020 -0.43998 -1.15561 0.00012 1.87687 82 3PX 0.00001 0.55686 0.65011 -0.00007 -0.12853 83 3PY -0.36216 -0.00014 0.00001 0.19450 0.00004 84 3PZ -0.00019 0.18525 1.20932 -0.00013 -0.88966 85 4XX 0.00000 -0.00306 -0.00989 0.00000 0.01854 86 4YY 0.00000 0.00724 0.00791 0.00000 -0.00777 87 4ZZ 0.00000 0.00086 0.00674 0.00000 -0.01894 88 4XY -0.01075 0.00000 0.00000 -0.00084 0.00000 89 4XZ -0.00001 0.00931 0.01368 0.00000 -0.00420 90 4YZ -0.00507 0.00000 0.00000 0.00248 0.00000 91 7 H 1S 0.00878 0.01158 0.01717 -0.05098 0.01978 92 2S -0.13020 0.53259 0.17907 0.46401 0.01406 93 8 H 1S -0.02208 -0.02295 0.03132 -0.04688 0.04066 94 2S -0.13426 0.33276 0.18758 -0.48251 0.08153 95 9 H 1S -0.02355 -0.01408 -0.01032 -0.07576 0.00265 96 2S -0.17061 -0.53198 0.48903 -0.47816 0.14836 97 10 H 1S 0.00002 -0.05166 -0.05018 0.00000 -0.01333 98 2S 0.00032 -0.59757 -0.54653 0.00004 -0.14358 99 11 H 1S 0.00000 0.04627 -0.08424 0.00002 -0.07136 100 2S -0.00032 1.45608 -0.78709 0.00021 -0.54400 101 12 H 1S 0.02207 -0.02294 0.03135 0.04687 0.04066 102 2S 0.13367 0.33279 0.18770 0.48254 0.08156 103 13 H 1S 0.02357 -0.01407 -0.01029 0.07576 0.00264 104 2S 0.17097 -0.53194 0.48923 0.47800 0.14830 105 14 H 1S -0.00878 0.01157 0.01719 0.05098 0.01978 106 2S 0.13001 0.53280 0.17886 -0.46405 0.01412 107 15 H 1S 0.00004 -0.05364 -0.05951 0.00000 0.01225 108 2S 0.00018 0.34401 -0.20000 0.00001 -0.08108 109 16 H 1S -0.00001 -0.00771 -0.02018 0.00001 0.01444 110 2S -0.00007 -0.48882 -0.66762 0.00009 -0.40425 111 17 C 1S -0.04653 -0.04335 0.01921 0.01077 -0.00718 112 2S 0.01812 0.03316 -0.00094 -0.01879 -0.00102 113 2PX 0.20296 0.01717 0.01195 0.00810 -0.05915 114 2PY -0.06805 -0.07500 0.02673 -0.01445 0.07543 115 2PZ 0.08582 0.00424 0.10084 -0.20524 -0.03100 116 3S 1.03279 0.95426 -0.41725 -0.08039 0.20980 117 3PX 0.59265 -0.14614 0.23619 -0.11459 -0.33683 118 3PY -0.09621 -0.32245 0.03245 -0.05958 0.00205 119 3PZ 0.50665 0.15244 0.06623 -0.76785 0.20905 120 4XX -0.00626 0.00895 0.00570 0.00047 -0.00875 121 4YY -0.00129 -0.00320 -0.00015 0.00101 0.00997 122 4ZZ -0.00192 -0.01369 0.00065 -0.00192 -0.00020 123 4XY -0.00508 -0.00763 -0.00339 0.00057 0.00930 124 4XZ 0.00498 0.00358 -0.01028 -0.00188 0.01200 125 4YZ -0.00308 0.00432 0.00705 0.00467 0.00099 126 18 C 1S 0.04656 -0.04332 0.01923 -0.01078 -0.00718 127 2S -0.01814 0.03314 -0.00094 0.01880 -0.00101 128 2PX -0.20299 0.01707 0.01191 -0.00812 -0.05916 129 2PY -0.06806 0.07495 -0.02673 -0.01444 -0.07543 130 2PZ -0.08592 0.00417 0.10086 0.20523 -0.03100 131 3S -1.03331 0.95351 -0.41755 0.08062 0.20996 132 3PX -0.59261 -0.14650 0.23619 0.11446 -0.33688 133 3PY -0.09629 0.32242 -0.03239 -0.05956 -0.00212 134 3PZ -0.50700 0.15206 0.06629 0.76788 0.20908 135 4XX 0.00625 0.00896 0.00570 -0.00047 -0.00875 136 4YY 0.00129 -0.00320 -0.00015 -0.00101 0.00997 137 4ZZ 0.00194 -0.01369 0.00065 0.00192 -0.00020 138 4XY -0.00508 0.00762 0.00339 0.00057 -0.00930 139 4XZ -0.00498 0.00357 -0.01028 0.00189 0.01200 140 4YZ -0.00308 -0.00432 -0.00704 0.00467 -0.00099 141 19 H 1S -0.04660 0.06080 0.01244 0.00737 -0.02949 142 2S -1.28628 -0.26649 -0.03696 0.19818 0.25098 143 20 H 1S 0.01310 -0.01948 0.01458 -0.02254 0.02959 144 2S 0.31772 -0.41685 0.49295 -0.79493 -0.05975 145 21 H 1S -0.01310 -0.01948 0.01458 0.02253 0.02959 146 2S -0.31780 -0.41703 0.49305 0.79478 -0.05973 147 22 H 1S 0.04657 0.06082 0.01245 -0.00736 -0.02949 148 2S 1.28652 -0.26566 -0.03683 -0.19821 0.25096 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.28385 0.29501 0.31786 0.33937 0.51830 1 1 C 1S 0.06282 0.00388 -0.00658 -0.02062 0.00274 2 2S -0.02646 -0.00664 0.00785 -0.00574 -0.04497 3 2PX 0.08930 0.24914 -0.03806 0.19537 0.08780 4 2PY 0.17694 -0.13003 0.13094 -0.09162 0.04145 5 2PZ 0.04582 0.00609 -0.30226 -0.06529 0.06219 6 3S -1.36636 -0.07978 0.10239 0.53126 0.07919 7 3PX 0.55700 1.28255 -0.18441 1.07950 -0.06358 8 3PY 0.85821 -0.72742 0.49864 -0.61107 -0.01944 9 3PZ 0.63349 0.22887 -1.21602 -0.65521 0.12316 10 4XX 0.00216 0.01248 -0.00592 0.01072 -0.03451 11 4YY -0.00180 -0.01937 0.00317 0.00181 0.04106 12 4ZZ 0.00839 0.00772 0.00204 -0.01523 -0.00933 13 4XY -0.00206 0.00791 -0.00745 -0.00751 0.01759 14 4XZ -0.00058 0.00653 0.01288 0.01099 0.04104 15 4YZ 0.01073 -0.00056 -0.00266 -0.01521 -0.01639 16 2 C 1S -0.01530 -0.03107 0.01024 0.01219 -0.00238 17 2S -0.01691 0.00984 -0.00444 0.01010 0.00052 18 2PX 0.06120 0.22788 -0.07423 0.20581 -0.13512 19 2PY -0.03369 0.02801 -0.02913 0.05634 -0.10913 20 2PZ 0.14426 -0.00554 0.05811 0.11987 0.15013 21 3S 0.45598 0.80299 -0.26991 -0.33966 -0.12420 22 3PX 0.72777 1.10367 -0.49346 0.74190 0.17176 23 3PY -0.29952 0.02425 -0.15202 0.54500 0.10522 24 3PZ 0.46454 -0.03312 0.24887 0.77929 -0.14138 25 4XX -0.00949 -0.01469 0.01897 -0.00473 0.00337 26 4YY -0.00393 0.00774 -0.00366 0.00683 -0.03573 27 4ZZ 0.01152 0.00315 -0.01487 0.00217 0.02278 28 4XY 0.00670 -0.00501 0.00858 0.00626 -0.00866 29 4XZ -0.00308 -0.00898 -0.01505 -0.00309 -0.05087 30 4YZ 0.00698 -0.00945 0.00130 0.01498 0.02950 31 3 C 1S -0.00001 -0.00312 0.00000 0.00000 0.00254 32 2S 0.00000 -0.00817 0.00000 0.00000 -0.08958 33 2PX 0.00000 -0.13313 -0.00001 0.00001 -0.24792 34 2PY 0.08634 0.00000 -0.03986 0.27832 -0.00003 35 2PZ -0.00001 0.04977 0.00002 -0.00001 0.02054 36 3S 0.00014 0.22405 0.00000 0.00002 0.31913 37 3PX 0.00005 -0.63567 -0.00007 0.00003 0.32172 38 3PY 0.33370 0.00002 -0.06982 1.29497 0.00005 39 3PZ -0.00001 0.28210 0.00007 -0.00004 -0.04514 40 4XX 0.00000 0.02158 0.00000 0.00000 0.05347 41 4YY 0.00000 -0.02126 0.00000 0.00000 0.00489 42 4ZZ 0.00000 -0.00236 0.00000 0.00000 -0.06439 43 4XY 0.00746 0.00000 -0.01314 0.00378 0.00000 44 4XZ 0.00000 0.01063 0.00000 0.00000 0.00675 45 4YZ -0.00815 0.00000 0.01043 -0.01426 -0.00001 46 4 C 1S 0.01530 -0.03107 -0.01024 -0.01219 -0.00238 47 2S 0.01692 0.00984 0.00444 -0.01010 0.00055 48 2PX -0.06120 0.22786 0.07427 -0.20581 -0.13510 49 2PY -0.03368 -0.02801 -0.02915 0.05635 0.10919 50 2PZ -0.14425 -0.00552 -0.05810 -0.11987 0.15008 51 3S -0.45614 0.80293 0.27013 0.33971 -0.12428 52 3PX -0.72782 1.10358 0.49371 -0.74185 0.17169 53 3PY -0.29959 -0.02424 -0.15207 0.54503 -0.10531 54 3PZ -0.46450 -0.03304 -0.24886 -0.77927 -0.14132 55 4XX 0.00950 -0.01469 -0.01898 0.00473 0.00336 56 4YY 0.00393 0.00774 0.00366 -0.00683 -0.03572 57 4ZZ -0.01152 0.00314 0.01487 -0.00217 0.02278 58 4XY 0.00670 0.00501 0.00858 0.00626 0.00865 59 4XZ 0.00308 -0.00898 0.01504 0.00309 -0.05087 60 4YZ 0.00698 0.00945 0.00131 0.01498 -0.02950 61 5 C 1S -0.06283 0.00388 0.00658 0.02062 0.00274 62 2S 0.02646 -0.00664 -0.00785 0.00574 -0.04497 63 2PX -0.08929 0.24914 0.03813 -0.19537 0.08784 64 2PY 0.17697 0.12997 0.13098 -0.09161 -0.04147 65 2PZ -0.04584 0.00601 0.30226 0.06529 0.06216 66 3S 1.36668 -0.07986 -0.10237 -0.53128 0.07926 67 3PX -0.55698 1.28253 0.18477 -1.07947 -0.06368 68 3PY 0.85846 0.72718 0.49883 -0.61101 0.01947 69 3PZ -0.63352 0.22859 1.21608 0.65521 0.12311 70 4XX -0.00216 0.01247 0.00592 -0.01072 -0.03450 71 4YY 0.00180 -0.01937 -0.00317 -0.00181 0.04107 72 4ZZ -0.00838 0.00772 -0.00204 0.01523 -0.00933 73 4XY -0.00206 -0.00791 -0.00746 -0.00751 -0.01758 74 4XZ 0.00058 0.00654 -0.01288 -0.01099 0.04103 75 4YZ 0.01073 0.00056 -0.00266 -0.01520 0.01639 76 6 C 1S 0.00001 0.03006 0.00001 0.00000 0.00975 77 2S 0.00000 -0.00781 0.00000 0.00000 0.16525 78 2PX 0.00000 -0.07491 0.00000 0.00000 -0.08470 79 2PY -0.01875 -0.00003 0.26034 0.08158 0.00001 80 2PZ 0.00002 0.20314 0.00001 0.00000 -0.31904 81 3S -0.00016 -0.83004 -0.00015 0.00002 -0.51582 82 3PX 0.00005 -0.60509 -0.00004 0.00000 0.07745 83 3PY 0.36409 -0.00016 1.37184 -0.20427 -0.00004 84 3PZ 0.00015 1.09134 0.00013 -0.00003 0.56909 85 4XX 0.00000 -0.01069 0.00000 0.00000 -0.01428 86 4YY 0.00000 0.01302 0.00000 0.00000 0.01205 87 4ZZ 0.00000 -0.00099 0.00000 0.00000 0.03839 88 4XY 0.00838 0.00000 0.01571 0.02612 0.00000 89 4XZ 0.00000 -0.00443 0.00000 0.00000 -0.00216 90 4YZ 0.01774 0.00000 0.02041 -0.01689 0.00000 91 7 H 1S -0.01947 -0.02989 -0.00286 -0.04036 0.06319 92 2S -0.74912 0.13735 0.06368 0.17374 -0.21039 93 8 H 1S 0.01712 0.04526 0.00764 0.02889 0.25221 94 2S -0.27929 0.45052 -0.33139 -0.08632 -0.13443 95 9 H 1S 0.01152 0.06619 -0.04758 -0.04582 -0.13420 96 2S 0.54992 -0.03107 0.20710 0.23795 0.16425 97 10 H 1S 0.00000 0.09027 0.00001 0.00000 0.22010 98 2S -0.00001 -0.54557 -0.00005 0.00000 -0.10984 99 11 H 1S -0.00001 -0.00932 0.00000 0.00000 -0.23466 100 2S -0.00007 0.40850 0.00010 -0.00005 -0.07072 101 12 H 1S -0.01711 0.04526 -0.00764 -0.02888 0.25217 102 2S 0.27929 0.45044 0.33146 0.08630 -0.13442 103 13 H 1S -0.01153 0.06618 0.04759 0.04582 -0.13418 104 2S -0.54989 -0.03098 -0.20712 -0.23793 0.16425 105 14 H 1S 0.01946 -0.02989 0.00286 0.04036 0.06318 106 2S 0.74922 0.13732 -0.06367 -0.17375 -0.21038 107 15 H 1S 0.00000 -0.03685 0.00000 0.00000 0.02728 108 2S -0.00004 -0.98410 -0.00010 0.00002 -0.03922 109 16 H 1S -0.00001 -0.07601 -0.00001 0.00000 -0.07752 110 2S -0.00005 0.18993 0.00004 0.00000 0.13346 111 17 C 1S 0.05701 0.00649 0.00678 -0.04045 -0.00158 112 2S -0.01862 0.00065 -0.00806 0.01288 -0.13014 113 2PX 0.17744 0.03091 -0.14100 -0.06167 0.29313 114 2PY -0.11521 -0.02881 -0.23945 0.02007 0.03133 115 2PZ 0.00603 -0.04762 0.04719 0.23820 -0.14087 116 3S -1.31914 -0.27519 -0.10674 1.08614 0.25861 117 3PX 1.09577 0.04748 -0.65975 -0.38358 -0.36862 118 3PY -0.88898 0.05720 -1.06522 0.33004 -0.01730 119 3PZ -0.20298 -0.44445 0.17601 1.19761 0.25525 120 4XX -0.00209 -0.00356 -0.01391 0.01590 0.03796 121 4YY 0.01005 -0.00913 0.01355 -0.00211 -0.01727 122 4ZZ -0.00250 0.00947 0.00165 -0.01364 -0.05044 123 4XY -0.00788 -0.00226 -0.00207 0.00291 -0.01489 124 4XZ -0.00925 -0.00415 0.00990 0.00382 0.01205 125 4YZ 0.00261 -0.01775 0.00254 -0.00631 -0.02294 126 18 C 1S -0.05700 0.00649 -0.00678 0.04045 -0.00158 127 2S 0.01861 0.00065 0.00806 -0.01288 -0.13016 128 2PX -0.17743 0.03090 0.14099 0.06168 0.29320 129 2PY -0.11519 0.02886 -0.23944 0.02006 -0.03135 130 2PZ -0.00603 -0.04760 -0.04721 -0.23819 -0.14089 131 3S 1.31901 -0.27530 0.10671 -1.08623 0.25867 132 3PX -1.09575 0.04743 0.65967 0.38367 -0.36875 133 3PY -0.88890 -0.05698 -1.06528 0.33000 0.01734 134 3PZ 0.20288 -0.44442 -0.17612 -1.19761 0.25527 135 4XX 0.00209 -0.00356 0.01391 -0.01590 0.03796 136 4YY -0.01006 -0.00913 -0.01355 0.00211 -0.01728 137 4ZZ 0.00250 0.00947 -0.00165 0.01364 -0.05044 138 4XY -0.00789 0.00226 -0.00207 0.00290 0.01488 139 4XZ 0.00925 -0.00415 -0.00990 -0.00382 0.01207 140 4YZ 0.00261 0.01775 0.00254 -0.00631 0.02294 141 19 H 1S -0.03773 -0.01166 -0.03059 0.06190 0.20768 142 2S -0.86856 -0.03080 0.21688 0.03870 -0.09183 143 20 H 1S -0.01514 -0.02724 0.01478 0.00394 -0.10992 144 2S 0.37887 -0.25441 -0.46767 0.69747 0.07437 145 21 H 1S 0.01514 -0.02724 -0.01478 -0.00393 -0.10993 146 2S -0.37874 -0.25444 0.46755 -0.69746 0.07437 147 22 H 1S 0.03774 -0.01167 0.03059 -0.06192 0.20770 148 2S 0.86848 -0.03078 -0.21689 -0.03865 -0.09185 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.52926 0.53402 0.56023 0.56199 0.56832 1 1 C 1S 0.00221 -0.00845 -0.01353 -0.00741 -0.01458 2 2S -0.03078 0.05344 -0.08565 0.09150 -0.02481 3 2PX -0.22655 -0.04200 0.02699 -0.22012 0.00011 4 2PY 0.11247 -0.05067 0.19765 -0.04788 -0.02560 5 2PZ -0.07640 0.00921 -0.15501 0.07823 0.19398 6 3S -0.00916 0.18606 0.82176 -0.07716 0.40665 7 3PX 0.37958 -0.16161 -0.11092 0.26004 0.23234 8 3PY -0.23391 -0.21315 -0.59914 0.13365 -0.41113 9 3PZ 0.20071 0.00973 -0.29095 -0.05587 -0.30370 10 4XX 0.04896 0.03076 0.05354 0.04219 -0.01320 11 4YY -0.03715 -0.01926 -0.03966 0.00892 -0.00224 12 4ZZ -0.01735 -0.00128 -0.01209 -0.03740 0.00877 13 4XY 0.01951 -0.03829 -0.00625 0.02049 0.00560 14 4XZ 0.02786 0.02434 -0.02286 0.04993 -0.00843 15 4YZ 0.00723 -0.03895 0.03674 0.01056 -0.03852 16 2 C 1S -0.00508 -0.00316 0.00696 0.01103 -0.00091 17 2S 0.02166 0.15471 0.12559 -0.01516 0.00361 18 2PX 0.31404 0.16691 0.25910 0.22205 -0.02048 19 2PY 0.20870 -0.25749 -0.20606 0.15901 0.13799 20 2PZ 0.20048 0.03563 -0.14802 0.17806 -0.01316 21 3S -0.03516 -0.28825 -0.27514 -0.21655 0.08759 22 3PX -0.34632 -0.17770 -0.63890 -0.44863 0.09275 23 3PY -0.25304 0.32998 0.54066 0.01113 -0.07467 24 3PZ -0.22633 -0.08422 0.20736 -0.28561 0.07381 25 4XX 0.04453 0.03482 0.00385 0.04516 -0.00469 26 4YY -0.05061 -0.00790 0.05287 -0.01880 0.00889 27 4ZZ 0.00557 -0.00005 -0.02546 -0.02395 0.00618 28 4XY -0.03313 0.03016 0.00431 -0.02082 0.01157 29 4XZ -0.00110 -0.00141 0.04612 -0.00810 -0.00341 30 4YZ -0.02673 0.05065 0.00090 -0.03036 -0.01505 31 3 C 1S 0.00000 0.00578 -0.00001 -0.02151 -0.00394 32 2S 0.00000 0.09425 -0.00003 -0.04386 0.05346 33 2PX -0.00001 0.15554 -0.00006 -0.14889 0.13091 34 2PY -0.45784 -0.00005 0.21049 -0.00008 0.00000 35 2PZ -0.00003 0.23175 -0.00014 -0.37788 -0.05623 36 3S -0.00001 0.02867 0.00000 -0.04970 -0.09995 37 3PX 0.00003 -0.25530 0.00016 0.48560 -0.23654 38 3PY 0.63977 0.00007 -0.28443 0.00011 -0.00001 39 3PZ 0.00000 -0.10555 0.00035 0.91979 0.16755 40 4XX 0.00000 -0.02938 0.00001 0.00492 -0.00547 41 4YY -0.00001 0.06060 -0.00003 -0.06783 -0.01314 42 4ZZ 0.00000 0.00766 0.00000 0.02265 0.02171 43 4XY -0.04343 0.00000 0.00546 0.00000 0.00000 44 4XZ 0.00000 0.01512 -0.00002 -0.06189 -0.01636 45 4YZ -0.05879 -0.00001 0.05056 -0.00002 0.00000 46 4 C 1S 0.00508 -0.00316 -0.00695 0.01103 -0.00091 47 2S -0.02169 0.15469 -0.12561 -0.01507 0.00366 48 2PX -0.31406 0.16682 -0.25898 0.22222 -0.02039 49 2PY 0.20864 0.25752 -0.20620 -0.15886 -0.13796 50 2PZ -0.20052 0.03559 0.14816 0.17795 -0.01317 51 3S 0.03525 -0.28819 0.27497 -0.21675 0.08749 52 3PX 0.34633 -0.17757 0.63866 -0.44909 0.09256 53 3PY -0.25298 -0.33001 0.54064 -0.01151 0.07454 54 3PZ 0.22639 -0.08418 -0.20757 -0.28545 0.07384 55 4XX -0.04454 0.03481 -0.00383 0.04517 -0.00469 56 4YY 0.05062 -0.00789 -0.05289 -0.01876 0.00890 57 4ZZ -0.00557 -0.00005 0.02545 -0.02397 0.00618 58 4XY -0.03312 -0.03017 0.00432 0.02081 -0.01157 59 4XZ 0.00110 -0.00142 -0.04613 -0.00806 -0.00340 60 4YZ -0.02672 -0.05066 0.00093 0.03035 0.01505 61 5 C 1S -0.00221 -0.00845 0.01352 -0.00742 -0.01458 62 2S 0.03076 0.05345 0.08570 0.09144 -0.02483 63 2PX 0.22655 -0.04196 -0.02710 -0.22009 0.00013 64 2PY 0.11245 0.05070 0.19766 0.04775 0.02556 65 2PZ 0.07640 0.00925 0.15512 0.07812 0.19392 66 3S 0.00914 0.18604 -0.82168 -0.07658 0.40687 67 3PX -0.37952 -0.16165 0.11110 0.25993 0.23234 68 3PY -0.23391 0.21309 -0.59910 -0.13324 0.41129 69 3PZ -0.20074 0.00969 0.29085 -0.05608 -0.30373 70 4XX -0.04896 0.03074 -0.05352 0.04223 -0.01318 71 4YY 0.03714 -0.01925 0.03968 0.00889 -0.00225 72 4ZZ 0.01735 -0.00128 0.01206 -0.03741 0.00876 73 4XY 0.01950 0.03830 -0.00627 -0.02048 -0.00560 74 4XZ -0.02788 0.02434 0.02291 0.04991 -0.00843 75 4YZ 0.00722 0.03895 0.03674 -0.01059 0.03851 76 6 C 1S 0.00000 -0.00198 0.00001 0.01322 0.00868 77 2S -0.00002 0.09196 -0.00002 -0.10430 -0.00184 78 2PX 0.00003 -0.24407 0.00002 0.06020 0.06028 79 2PY -0.23613 -0.00004 -0.36843 0.00013 0.00006 80 2PZ 0.00002 -0.10680 0.00001 0.16600 -0.23514 81 3S 0.00005 -0.31322 -0.00001 0.19622 -0.30888 82 3PX -0.00005 0.40996 -0.00007 -0.23266 -0.03775 83 3PY 0.20447 0.00004 0.57034 -0.00020 -0.00007 84 3PZ -0.00007 0.37022 0.00008 -0.14251 0.74010 85 4XX 0.00001 -0.05440 -0.00001 -0.01755 -0.02201 86 4YY 0.00000 0.03461 0.00000 -0.01450 0.04249 87 4ZZ -0.00001 0.02578 0.00001 0.03024 -0.02857 88 4XY 0.02898 0.00001 0.02008 -0.00001 0.00000 89 4XZ 0.00001 -0.06359 0.00000 -0.01952 0.06069 90 4YZ 0.03393 0.00001 0.05573 -0.00002 -0.00001 91 7 H 1S 0.01257 -0.18502 -0.08937 0.07979 -0.13697 92 2S 0.07621 0.20573 0.20211 -0.11506 0.16533 93 8 H 1S 0.04548 0.04206 -0.26005 -0.03098 -0.00753 94 2S -0.04137 0.04925 0.02466 0.00967 -0.02632 95 9 H 1S -0.02434 -0.24052 0.08487 0.06545 0.02678 96 2S -0.01625 0.13968 -0.17401 -0.09570 -0.05568 97 10 H 1S 0.00001 -0.18930 0.00003 -0.00711 -0.01750 98 2S 0.00001 -0.01183 0.00002 0.13302 -0.03159 99 11 H 1S 0.00002 -0.04081 0.00009 0.26785 0.10508 100 2S -0.00003 0.21411 0.00004 0.05395 0.06216 101 12 H 1S -0.04552 0.04207 0.26008 -0.03117 -0.00759 102 2S 0.04136 0.04927 -0.02468 0.00969 -0.02634 103 13 H 1S 0.02441 -0.24052 -0.08481 0.06551 0.02680 104 2S 0.01619 0.13969 0.17394 -0.09582 -0.05573 105 14 H 1S -0.01255 -0.18502 0.08944 0.07972 -0.13698 106 2S -0.07622 0.20570 -0.20220 -0.11491 0.16539 107 15 H 1S -0.00003 0.13494 0.00004 0.18827 -0.25513 108 2S 0.00003 -0.13401 -0.00004 -0.14236 0.06482 109 16 H 1S 0.00005 -0.32198 -0.00003 -0.11435 0.03709 110 2S -0.00002 0.10018 0.00003 0.13794 -0.11531 111 17 C 1S 0.00191 -0.00174 -0.01074 0.00491 0.00652 112 2S 0.04602 0.00384 -0.05050 -0.06170 0.05619 113 2PX -0.08397 -0.07962 0.19058 0.19065 0.00949 114 2PY 0.12406 0.13766 0.07230 0.10218 0.49136 115 2PZ 0.09561 -0.20613 -0.15716 -0.25498 0.12274 116 3S -0.09160 0.13707 0.56026 0.00169 -0.02110 117 3PX 0.26830 0.09940 -0.63853 -0.25918 0.11261 118 3PY -0.05717 -0.22348 0.03123 -0.08420 -0.71484 119 3PZ -0.13682 0.20137 0.47948 0.31828 -0.32040 120 4XX 0.00962 -0.03983 0.04180 -0.01176 -0.03024 121 4YY -0.00755 0.02287 -0.00815 0.00148 0.10256 122 4ZZ 0.01010 0.02146 -0.03195 -0.00086 -0.04803 123 4XY 0.00280 0.03028 -0.00326 -0.00675 -0.01983 124 4XZ -0.01981 0.01108 0.00237 0.03192 -0.01940 125 4YZ 0.00292 0.00769 0.00508 0.02004 -0.01381 126 18 C 1S -0.00191 -0.00174 0.01074 0.00490 0.00651 127 2S -0.04600 0.00383 0.05047 -0.06172 0.05618 128 2PX 0.08398 -0.07960 -0.19039 0.19080 0.00946 129 2PY 0.12405 -0.13760 0.07209 -0.10225 -0.49141 130 2PZ -0.09551 -0.20613 0.15698 -0.25507 0.12267 131 3S 0.09152 0.13709 -0.56026 0.00207 -0.02097 132 3PX -0.26828 0.09937 0.63834 -0.25967 0.11259 133 3PY -0.05716 0.22343 0.03143 0.08420 0.71482 134 3PZ 0.13669 0.20139 -0.47927 0.31860 -0.32018 135 4XX -0.00962 -0.03985 -0.04181 -0.01174 -0.03022 136 4YY 0.00756 0.02288 0.00818 0.00147 0.10255 137 4ZZ -0.01010 0.02147 0.03193 -0.00087 -0.04804 138 4XY 0.00281 -0.03027 -0.00324 0.00675 0.01985 139 4XZ 0.01980 0.01108 -0.00235 0.03192 -0.01940 140 4YZ 0.00292 -0.00769 0.00507 -0.02005 0.01381 141 19 H 1S 0.01841 -0.15282 0.14613 0.01730 -0.04854 142 2S -0.03238 0.05858 0.00838 0.06047 -0.07452 143 20 H 1S -0.04843 0.09307 -0.09255 0.13746 -0.21645 144 2S 0.05960 -0.11377 -0.03176 -0.00715 0.01034 145 21 H 1S 0.04840 0.09309 0.09260 0.13740 -0.21648 146 2S -0.05956 -0.11377 0.03175 -0.00718 0.01036 147 22 H 1S -0.01840 -0.15284 -0.14609 0.01739 -0.04849 148 2S 0.03236 0.05858 -0.00836 0.06048 -0.07452 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.61349 0.64106 0.64582 0.64647 0.65614 1 1 C 1S -0.02865 0.01713 -0.02190 0.05032 0.00130 2 2S 0.32406 -0.12985 0.24262 -0.35822 -0.02050 3 2PX 0.11816 0.09782 -0.42589 -0.08186 -0.23882 4 2PY -0.16263 0.03187 -0.06846 0.32099 0.00909 5 2PZ -0.34028 0.32998 0.04384 -0.05886 0.20332 6 3S -0.97380 0.48586 -1.09189 1.19817 0.03142 7 3PX 0.05760 -0.13401 0.70951 0.12101 0.51238 8 3PY 0.39164 -0.12606 0.45489 -0.54035 -0.04596 9 3PZ 0.53267 -0.67055 0.01886 -0.02255 -0.43741 10 4XX -0.02037 0.04127 0.00112 0.01162 0.00199 11 4YY 0.01112 -0.01366 0.00826 0.00938 0.00080 12 4ZZ 0.01611 -0.01621 -0.02486 0.00348 -0.00186 13 4XY 0.01752 0.01405 0.01674 -0.02407 -0.01407 14 4XZ -0.02160 0.00149 0.02244 -0.00150 -0.02644 15 4YZ 0.04273 0.02998 -0.02625 -0.03281 0.02793 16 2 C 1S 0.01001 -0.02410 0.02671 -0.01143 0.00735 17 2S -0.11612 0.27933 -0.21303 0.04777 -0.07883 18 2PX -0.33439 0.19794 -0.13066 0.36882 -0.01842 19 2PY 0.18309 -0.43300 -0.03340 0.10103 0.20648 20 2PZ 0.04586 -0.16267 -0.09231 0.14960 0.01150 21 3S 0.19862 -0.89866 1.02583 0.01899 0.32941 22 3PX 0.76941 -0.58201 0.12411 -0.53416 0.17627 23 3PY -0.48093 1.14468 -0.03300 -0.28452 -0.52575 24 3PZ -0.07767 0.43936 0.16507 -0.22367 -0.02640 25 4XX -0.00478 0.00547 0.05813 -0.00483 0.00646 26 4YY -0.02234 -0.01773 0.01277 -0.00046 -0.01527 27 4ZZ 0.02381 0.01105 -0.04858 -0.00154 0.00755 28 4XY -0.00759 -0.02688 0.00607 0.01920 0.01769 29 4XZ 0.00618 -0.00021 0.02772 -0.00902 0.02634 30 4YZ -0.01276 -0.01238 0.02956 0.00501 -0.00627 31 3 C 1S 0.00000 0.03443 -0.00002 -0.01141 -0.00001 32 2S 0.00001 -0.35920 0.00023 0.12162 0.00006 33 2PX 0.00000 -0.41290 0.00012 0.01562 0.00005 34 2PY 0.04798 0.00010 0.44834 -0.00058 0.20279 35 2PZ 0.00000 -0.25309 -0.00006 -0.10125 0.00014 36 3S -0.00003 1.40153 -0.00103 -0.61438 -0.00013 37 3PX -0.00001 1.17545 -0.00039 -0.10911 -0.00012 38 3PY 0.10526 -0.00020 -0.87331 0.00112 -0.36816 39 3PZ 0.00000 0.78850 -0.00023 -0.02134 -0.00033 40 4XX 0.00000 -0.00454 0.00002 0.01740 0.00001 41 4YY 0.00000 0.04100 -0.00005 -0.03251 -0.00001 42 4ZZ 0.00000 -0.02442 0.00002 0.01263 0.00000 43 4XY -0.01785 0.00000 -0.01873 0.00002 -0.03454 44 4XZ 0.00000 0.02607 -0.00002 -0.01445 0.00001 45 4YZ -0.03023 0.00000 0.01961 -0.00002 -0.02799 46 4 C 1S -0.01001 -0.02411 -0.02673 -0.01136 -0.00734 47 2S 0.11611 0.27942 0.21304 0.04722 0.07876 48 2PX 0.33438 0.19804 0.13156 0.36848 0.01851 49 2PY 0.18305 0.43300 -0.03382 -0.10097 0.20636 50 2PZ -0.04585 -0.16264 0.09274 0.14937 -0.01151 51 3S -0.19860 -0.89907 -1.02537 0.02162 -0.32919 52 3PX -0.76941 -0.58218 -0.12528 -0.53381 -0.17645 53 3PY -0.48084 -1.14472 -0.03187 0.28466 -0.52551 54 3PZ 0.07765 0.43933 -0.16575 -0.22325 0.02647 55 4XX 0.00478 0.00545 -0.05814 -0.00468 -0.00647 56 4YY 0.02234 -0.01774 -0.01276 -0.00042 0.01529 57 4ZZ -0.02381 0.01107 0.04857 -0.00166 -0.00755 58 4XY -0.00759 0.02689 0.00601 -0.01921 0.01769 59 4XZ -0.00619 -0.00022 -0.02774 -0.00895 -0.02634 60 4YZ -0.01276 0.01239 0.02954 -0.00509 -0.00628 61 5 C 1S 0.02865 0.01714 0.02203 0.05026 -0.00131 62 2S -0.32406 -0.12996 -0.24348 -0.35760 0.02050 63 2PX -0.11817 0.09799 0.42564 -0.08297 0.23881 64 2PY -0.16261 -0.03189 -0.06930 -0.32081 0.00899 65 2PZ 0.34030 0.32996 -0.04417 -0.05874 -0.20331 66 3S 0.97382 0.48632 1.09472 1.19539 -0.03131 67 3PX -0.05759 -0.13429 -0.70908 0.12286 -0.51243 68 3PY 0.39162 0.12623 0.45630 0.53917 -0.04568 69 3PZ -0.53270 -0.67053 -0.01859 -0.02253 0.43735 70 4XX 0.02037 0.04127 -0.00110 0.01162 -0.00199 71 4YY -0.01112 -0.01366 -0.00823 0.00940 -0.00078 72 4ZZ -0.01611 -0.01620 0.02487 0.00342 0.00184 73 4XY 0.01752 -0.01405 0.01681 0.02403 -0.01407 74 4XZ 0.02160 0.00149 -0.02244 -0.00145 0.02644 75 4YZ 0.04274 -0.02999 -0.02616 0.03288 0.02791 76 6 C 1S 0.00000 -0.00134 -0.00006 -0.04926 0.00000 77 2S 0.00000 -0.07879 0.00052 0.38757 0.00001 78 2PX -0.00001 0.05571 -0.00020 -0.14492 -0.00002 79 2PY -0.62366 -0.00005 -0.17531 0.00022 -0.25075 80 2PZ -0.00001 0.09801 -0.00073 -0.58191 0.00003 81 3S 0.00001 0.22111 -0.00124 -0.87734 -0.00013 82 3PX 0.00002 -0.27787 0.00032 0.22306 0.00008 83 3PY 0.78369 0.00010 0.31773 -0.00041 0.51438 84 3PZ 0.00004 -0.59809 0.00148 1.11835 -0.00002 85 4XX 0.00000 -0.00226 0.00003 0.01956 0.00001 86 4YY 0.00000 -0.00659 -0.00003 -0.01711 -0.00001 87 4ZZ 0.00000 -0.01305 -0.00001 -0.00895 0.00000 88 4XY -0.02191 0.00000 0.00575 -0.00001 -0.01823 89 4XZ 0.00000 -0.01843 -0.00002 -0.01286 0.00000 90 4YZ -0.00374 -0.00001 -0.04093 0.00005 -0.00241 91 7 H 1S -0.01431 0.07505 -0.12693 0.06886 -0.05766 92 2S -0.26166 0.00970 -0.16313 0.11182 -0.06158 93 8 H 1S 0.07734 -0.08696 -0.05270 0.00171 0.04818 94 2S 0.11228 -0.28181 -0.03519 -0.01315 0.15675 95 9 H 1S 0.12965 -0.08301 -0.03243 0.00156 0.06840 96 2S 0.16202 -0.21862 0.07108 0.09531 0.16290 97 10 H 1S 0.00001 0.08490 -0.00012 -0.06682 0.00000 98 2S -0.00001 0.32145 -0.00021 -0.11548 -0.00009 99 11 H 1S 0.00000 0.08479 -0.00002 0.00171 -0.00006 100 2S 0.00000 0.22565 -0.00010 -0.03356 -0.00008 101 12 H 1S -0.07733 -0.08695 0.05272 0.00159 -0.04814 102 2S -0.11227 -0.28183 0.03525 -0.01324 -0.15677 103 13 H 1S -0.12964 -0.08301 0.03245 0.00148 -0.06839 104 2S -0.16202 -0.21867 -0.07075 0.09550 -0.16285 105 14 H 1S 0.01430 0.07511 0.12709 0.06854 0.05776 106 2S 0.26166 0.00977 0.16341 0.11140 0.06163 107 15 H 1S -0.00002 0.18484 -0.00013 -0.09862 0.00004 108 2S 0.00000 0.18551 -0.00028 -0.18496 0.00002 109 16 H 1S 0.00000 0.12965 -0.00020 -0.14475 0.00004 110 2S -0.00002 0.35058 -0.00022 -0.13997 -0.00003 111 17 C 1S -0.03817 -0.00774 -0.00217 -0.01830 0.03267 112 2S 0.18582 0.05942 0.14497 0.12554 -0.36601 113 2PX -0.06869 -0.08302 -0.19113 -0.15326 0.10848 114 2PY 0.09761 0.00110 0.11106 -0.18580 -0.59201 115 2PZ 0.05355 0.19759 0.30682 0.23770 -0.06971 116 3S -0.46742 -0.17948 -0.46273 -0.40063 1.36590 117 3PX -0.00598 0.20928 0.60505 0.19369 -0.54700 118 3PY 0.14286 -0.13200 -0.68764 0.24774 1.43031 119 3PZ 0.23996 -0.46378 -0.98364 -0.29116 0.52628 120 4XX -0.01231 -0.01983 0.01349 0.00925 -0.02173 121 4YY -0.00441 0.02483 -0.01048 0.00137 0.04964 122 4ZZ -0.00927 -0.00611 0.00730 -0.01989 -0.02594 123 4XY 0.00055 -0.04835 -0.00379 -0.02012 0.00637 124 4XZ 0.06580 0.00727 -0.04147 0.02400 -0.00540 125 4YZ 0.00123 0.01615 -0.00364 -0.00348 -0.00759 126 18 C 1S 0.03817 -0.00774 0.00213 -0.01831 -0.03266 127 2S -0.18582 0.05940 -0.14466 0.12590 0.36601 128 2PX 0.06871 -0.08298 0.19080 -0.15374 -0.10853 129 2PY 0.09761 -0.00113 0.11151 0.18551 -0.59207 130 2PZ -0.05354 0.19745 -0.30629 0.23846 0.06967 131 3S 0.46741 -0.17945 0.46175 -0.40177 -1.36593 132 3PX 0.00601 0.20922 -0.60478 0.19523 0.54720 133 3PY 0.14286 0.13194 -0.68828 -0.24599 1.43041 134 3PZ -0.23995 -0.46342 0.98303 -0.29362 -0.52622 135 4XX 0.01231 -0.01983 -0.01346 0.00929 0.02172 136 4YY 0.00441 0.02482 0.01048 0.00134 -0.04963 137 4ZZ 0.00926 -0.00611 -0.00734 -0.01987 0.02594 138 4XY 0.00054 0.04835 -0.00375 0.02013 0.00638 139 4XZ -0.06580 0.00728 0.04153 0.02390 0.00540 140 4YZ 0.00124 -0.01615 -0.00362 0.00348 -0.00762 141 19 H 1S -0.00554 -0.01194 -0.03012 0.05334 0.17456 142 2S 0.10157 -0.08816 -0.22317 -0.06819 0.36781 143 20 H 1S 0.07883 -0.10548 -0.19259 -0.06025 0.12598 144 2S 0.16803 -0.17348 -0.30775 0.08736 0.28327 145 21 H 1S -0.07881 -0.10542 0.19247 -0.06074 -0.12591 146 2S -0.16805 -0.17340 0.30806 0.08659 -0.28331 147 22 H 1S 0.00550 -0.01195 0.03032 0.05327 -0.17456 148 2S -0.10153 -0.08813 0.22300 -0.06877 -0.36783 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.66583 0.70018 0.70229 0.71063 0.74086 1 1 C 1S 0.01022 0.00135 -0.01665 -0.00103 -0.00801 2 2S 0.05023 0.03767 0.07939 0.06626 -0.03065 3 2PX 0.07640 -0.29468 0.25742 -0.34745 -0.48127 4 2PY -0.16180 -0.29761 -0.11405 0.13456 0.25345 5 2PZ -0.18429 0.37955 0.15424 -0.37422 0.08714 6 3S -0.45776 -0.27072 -0.68810 -0.44822 0.19963 7 3PX -0.09142 0.58543 -0.66175 1.17475 1.22249 8 3PY 0.65831 0.86567 0.34680 -0.05930 -0.86373 9 3PZ 0.46376 -0.61373 -0.29939 0.87255 -0.31137 10 4XX -0.00160 0.01390 0.02258 0.03677 -0.04884 11 4YY -0.03447 -0.05527 -0.00936 -0.05338 0.03518 12 4ZZ 0.04823 0.03707 -0.03583 0.01244 0.00569 13 4XY -0.01532 -0.01675 -0.00026 0.00447 0.01916 14 4XZ -0.00646 -0.02921 0.02028 -0.00268 -0.00750 15 4YZ -0.04061 -0.00223 -0.00428 -0.01512 -0.00296 16 2 C 1S -0.02308 0.01106 -0.02183 0.01013 0.01905 17 2S 0.11665 -0.06403 0.14299 -0.11617 -0.03682 18 2PX -0.21849 -0.06462 -0.04095 0.01964 -0.33602 19 2PY -0.20130 0.16489 -0.24790 -0.09957 -0.18574 20 2PZ 0.05327 0.21246 -0.15624 -0.00923 -0.21483 21 3S -0.35851 0.31904 -0.70757 0.83532 0.28701 22 3PX 0.47402 0.18545 -0.17729 0.06317 0.99617 23 3PY 0.24170 -0.53087 0.78290 0.42810 0.36340 24 3PZ -0.32021 -0.40631 0.45780 0.19745 0.50427 25 4XX 0.01782 0.02156 0.00473 0.06403 0.02612 26 4YY -0.04462 -0.02562 -0.00362 -0.02855 0.00250 27 4ZZ 0.01373 0.01981 -0.01207 -0.02070 -0.01159 28 4XY 0.02132 0.01643 -0.01467 -0.01544 -0.02512 29 4XZ -0.00926 0.00525 -0.01199 0.04070 -0.00768 30 4YZ -0.03753 0.01766 -0.01667 0.01745 -0.02173 31 3 C 1S 0.02355 -0.02332 0.00001 -0.01566 0.02815 32 2S -0.16576 0.17004 -0.00004 0.05286 -0.09543 33 2PX -0.06620 0.06164 -0.00003 -0.22508 0.04801 34 2PY 0.00007 -0.00013 -0.56178 0.00004 0.00002 35 2PZ -0.64578 0.04552 0.00000 0.15574 -0.00663 36 3S 0.18698 -0.72734 0.00022 0.29514 0.68872 37 3PX 0.10619 -0.18983 0.00010 0.87791 -0.06944 38 3PY -0.00013 0.00028 1.22834 -0.00008 -0.00005 39 3PZ 1.40695 -0.20701 0.00004 -0.27984 0.36999 40 4XX -0.05302 0.00729 0.00000 -0.00981 0.03062 41 4YY 0.02914 0.00032 0.00000 0.03699 -0.00542 42 4ZZ 0.02480 -0.02206 0.00001 -0.02390 0.00221 43 4XY -0.00001 0.00001 0.02317 0.00000 0.00000 44 4XZ -0.05166 -0.04026 0.00001 -0.01563 0.02271 45 4YZ 0.00000 0.00002 0.05612 0.00000 0.00000 46 4 C 1S -0.02309 0.01107 0.02183 0.01013 0.01905 47 2S 0.11669 -0.06411 -0.14296 -0.11617 -0.03681 48 2PX -0.21849 -0.06462 0.04096 0.01965 -0.33603 49 2PY 0.20138 -0.16505 -0.24779 0.09958 0.18576 50 2PZ 0.05326 0.21255 0.15612 -0.00927 -0.21483 51 3S -0.35876 0.31933 0.70745 0.83532 0.28693 52 3PX 0.47401 0.18565 0.17726 0.06314 0.99619 53 3PY -0.24189 0.53137 0.78253 -0.42809 -0.36348 54 3PZ -0.32021 -0.40657 -0.45757 0.19757 0.50428 55 4XX 0.01781 0.02155 -0.00473 0.06404 0.02612 56 4YY -0.04462 -0.02562 0.00363 -0.02856 0.00250 57 4ZZ 0.01374 0.01983 0.01205 -0.02070 -0.01159 58 4XY -0.02132 -0.01644 -0.01465 0.01544 0.02512 59 4XZ -0.00928 0.00525 0.01199 0.04070 -0.00768 60 4YZ 0.03754 -0.01767 -0.01666 -0.01745 0.02173 61 5 C 1S 0.01022 0.00137 0.01664 -0.00103 -0.00801 62 2S 0.05023 0.03762 -0.07939 0.06628 -0.03066 63 2PX 0.07654 -0.29478 -0.25728 -0.34749 -0.48126 64 2PY 0.16180 0.29757 -0.11422 -0.13450 -0.25344 65 2PZ -0.18440 0.37942 -0.15450 -0.37415 0.08714 66 3S -0.45779 -0.27036 0.68817 -0.44845 0.19973 67 3PX -0.09174 0.58569 0.66150 1.17478 1.22251 68 3PY -0.65834 -0.86557 0.34729 0.05903 0.86374 69 3PZ 0.46403 -0.61346 0.29984 0.87247 -0.31143 70 4XX -0.00161 0.01388 -0.02259 0.03677 -0.04884 71 4YY -0.03447 -0.05526 0.00939 -0.05338 0.03518 72 4ZZ 0.04823 0.03710 0.03581 0.01243 0.00569 73 4XY 0.01532 0.01674 -0.00027 -0.00447 -0.01915 74 4XZ -0.00645 -0.02922 -0.02026 -0.00268 -0.00750 75 4YZ 0.04062 0.00223 -0.00428 0.01513 0.00296 76 6 C 1S -0.01951 0.01621 -0.00001 -0.02209 -0.00951 77 2S -0.03709 -0.13191 0.00004 0.12225 0.06757 78 2PX 0.00162 0.03261 -0.00001 0.21973 0.00872 79 2PY -0.00008 -0.00015 -0.39413 0.00002 0.00000 80 2PZ -0.18323 0.20750 -0.00005 0.13015 -0.16943 81 3S 0.65393 1.03152 -0.00034 -0.88289 -0.56569 82 3PX -0.08491 -0.27545 0.00007 -0.89239 -0.08181 83 3PY 0.00015 0.00031 0.88124 -0.00006 0.00001 84 3PZ 0.17949 -0.88961 0.00022 -0.68479 1.06317 85 4XX -0.04504 -0.03075 0.00001 0.06243 -0.00637 86 4YY 0.05550 0.07045 -0.00002 -0.00684 -0.02207 87 4ZZ -0.01621 -0.00849 0.00000 -0.07592 0.01053 88 4XY 0.00000 0.00001 0.00436 0.00000 0.00000 89 4XZ 0.00093 -0.00381 0.00000 -0.03611 0.00473 90 4YZ 0.00000 -0.00001 -0.04832 0.00001 0.00000 91 7 H 1S -0.24460 -0.11760 -0.20771 -0.20125 0.04906 92 2S -0.14108 -0.06254 0.00386 -0.14782 0.05895 93 8 H 1S -0.10159 0.11264 -0.16115 -0.12393 0.16327 94 2S 0.15061 0.20884 -0.26750 -0.14145 0.04641 95 9 H 1S 0.00153 -0.08564 -0.18684 -0.07036 0.20029 96 2S -0.06501 0.09882 -0.24108 -0.09649 0.05058 97 10 H 1S -0.01565 -0.02889 0.00001 -0.03392 0.31750 98 2S 0.28383 0.00942 0.00002 0.52989 -0.12313 99 11 H 1S 0.24361 -0.12968 0.00004 -0.07131 0.13870 100 2S 0.31737 -0.08864 0.00001 -0.38457 0.27024 101 12 H 1S -0.10159 0.11276 0.16107 -0.12393 0.16326 102 2S 0.15056 0.20899 0.26739 -0.14152 0.04643 103 13 H 1S 0.00152 -0.08552 0.18689 -0.07039 0.20029 104 2S -0.06505 0.09901 0.24101 -0.09645 0.05057 105 14 H 1S -0.24456 -0.11746 0.20776 -0.20128 0.04905 106 2S -0.14108 -0.06259 -0.00383 -0.14789 0.05898 107 15 H 1S -0.24368 0.11125 -0.00003 0.07314 0.00714 108 2S -0.13686 0.25331 -0.00008 0.06492 -0.38946 109 16 H 1S -0.22960 -0.06069 0.00001 0.01239 -0.20129 110 2S 0.02161 0.25959 -0.00006 0.55167 -0.19189 111 17 C 1S -0.00767 -0.02312 0.00766 -0.00123 -0.00748 112 2S -0.02782 0.01777 0.04057 -0.06109 0.04620 113 2PX 0.00124 -0.06134 -0.14136 0.21627 -0.10875 114 2PY -0.15020 -0.28004 -0.25382 0.06705 -0.04143 115 2PZ -0.02767 0.19818 0.27699 0.10496 0.00945 116 3S 0.20494 -0.29650 -0.06258 0.25720 -0.51456 117 3PX -0.19819 0.11344 0.31269 -0.59154 0.37679 118 3PY 0.34411 0.46322 0.42210 -0.19624 0.02073 119 3PZ 0.26964 -0.46896 -0.77126 -0.43127 -0.28198 120 4XX 0.02029 0.00788 0.01587 -0.00879 -0.01955 121 4YY -0.03333 -0.02257 0.02387 0.00851 0.01838 122 4ZZ 0.00659 -0.01879 -0.02373 -0.00547 -0.01382 123 4XY 0.04549 0.00702 -0.00220 -0.03488 0.01332 124 4XZ -0.00540 0.01551 -0.00379 -0.00691 0.03066 125 4YZ -0.05062 -0.01991 0.00057 -0.07168 0.04450 126 18 C 1S -0.00768 -0.02313 -0.00765 -0.00123 -0.00749 127 2S -0.02767 0.01777 -0.04058 -0.06106 0.04621 128 2PX 0.00124 -0.06122 0.14141 0.21626 -0.10873 129 2PY 0.14998 0.27987 -0.25401 -0.06710 0.04142 130 2PZ -0.02763 0.19803 -0.27711 0.10501 0.00943 131 3S 0.20434 -0.29663 0.06281 0.25702 -0.51455 132 3PX -0.19807 0.11325 -0.31280 -0.59138 0.37672 133 3PY -0.34356 -0.46289 0.42243 0.19646 -0.02077 134 3PZ 0.26935 -0.46859 0.77152 -0.43153 -0.28182 135 4XX 0.02029 0.00787 -0.01588 -0.00878 -0.01956 136 4YY -0.03334 -0.02259 -0.02385 0.00850 0.01838 137 4ZZ 0.00660 -0.01878 0.02374 -0.00547 -0.01382 138 4XY -0.04549 -0.00703 -0.00220 0.03488 -0.01332 139 4XZ -0.00539 0.01552 0.00377 -0.00691 0.03066 140 4YZ 0.05061 0.01991 0.00056 0.07168 -0.04451 141 19 H 1S -0.00550 -0.11354 0.03447 0.03051 -0.15112 142 2S 0.11185 -0.01552 -0.07521 0.14826 -0.08922 143 20 H 1S -0.06440 -0.21341 -0.00432 -0.21176 0.09480 144 2S 0.15091 -0.11635 -0.09457 -0.18461 -0.11076 145 21 H 1S -0.06446 -0.21343 0.00442 -0.21178 0.09483 146 2S 0.15081 -0.11630 0.09463 -0.18467 -0.11073 147 22 H 1S -0.00556 -0.11356 -0.03439 0.03050 -0.15111 148 2S 0.11170 -0.01550 0.07523 0.14820 -0.08920 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.77890 0.79474 0.79476 0.83036 0.83320 1 1 C 1S -0.01474 0.00171 -0.00509 0.01761 0.00382 2 2S 0.03261 -0.00287 0.11571 -0.07986 -0.16421 3 2PX -0.36884 0.09940 -0.10632 -0.05333 0.07431 4 2PY 0.30046 0.12771 -0.11126 -0.21632 -0.02283 5 2PZ -0.10878 -0.49803 0.18969 -0.02853 0.05334 6 3S 0.09218 -0.11109 -0.10560 -0.09913 0.41950 7 3PX 1.49561 -0.54262 1.03394 0.07358 -0.39296 8 3PY -1.21625 -0.42551 0.17773 1.20244 0.53812 9 3PZ 0.33569 1.86914 -0.88690 -0.57496 -0.34557 10 4XX -0.02821 0.00472 0.00161 -0.00155 0.01234 11 4YY -0.00317 0.01801 0.02759 0.01903 -0.02414 12 4ZZ 0.03240 -0.02691 -0.01061 -0.02540 -0.00083 13 4XY -0.00398 0.01482 -0.01706 -0.00344 0.03407 14 4XZ -0.02817 0.00622 0.00921 -0.03275 -0.00297 15 4YZ -0.00567 -0.04107 -0.01932 -0.02079 -0.03067 16 2 C 1S 0.00247 0.00387 -0.00253 -0.00840 -0.00239 17 2S -0.00963 0.03647 -0.08625 0.23351 -0.22187 18 2PX -0.41075 0.00302 0.07261 -0.01901 0.15743 19 2PY -0.23735 0.01600 0.06800 0.32054 0.12652 20 2PZ -0.19393 0.08394 -0.43494 -0.44427 -0.21533 21 3S -0.01845 -0.05806 0.80728 -1.03106 0.19333 22 3PX 1.52548 0.02009 0.05606 0.30613 -1.00023 23 3PY 0.96000 -0.09111 -0.20210 -1.11613 -0.27901 24 3PZ 0.76631 -0.42734 1.28534 1.21088 0.62856 25 4XX 0.03420 -0.00836 0.01388 0.00352 -0.01901 26 4YY -0.04250 0.01852 0.01520 -0.02026 -0.01768 27 4ZZ 0.00826 0.00377 -0.02339 0.02635 -0.00867 28 4XY -0.02726 -0.00448 0.02174 0.03077 -0.03126 29 4XZ 0.00692 0.03524 0.02031 0.02835 -0.02108 30 4YZ -0.00430 -0.02709 0.00572 -0.04255 -0.00033 31 3 C 1S 0.00000 0.00005 -0.01281 -0.00001 0.00332 32 2S 0.00000 -0.00031 0.08589 0.00023 -0.18608 33 2PX -0.00001 -0.00027 0.08801 0.00053 -0.43373 34 2PY -0.47713 0.04846 0.00016 -0.24869 -0.00030 35 2PZ -0.00001 -0.00008 0.01077 -0.00029 0.23686 36 3S -0.00004 -0.00123 0.32397 0.00012 -0.06777 37 3PX 0.00004 0.00058 -0.20077 -0.00153 1.20527 38 3PY 1.91317 -0.21604 -0.00070 0.95821 0.00114 39 3PZ 0.00006 0.00290 -0.75152 0.00107 -0.89847 40 4XX 0.00001 0.00023 -0.06299 -0.00007 0.04183 41 4YY 0.00000 -0.00017 0.04760 0.00006 -0.04305 42 4ZZ 0.00000 -0.00011 0.03050 0.00005 -0.03026 43 4XY 0.05135 -0.01899 -0.00006 -0.04411 -0.00006 44 4XZ 0.00000 -0.00013 0.03411 0.00002 -0.02030 45 4YZ 0.01856 0.00122 0.00000 0.00865 0.00001 46 4 C 1S -0.00247 -0.00385 -0.00256 0.00840 -0.00237 47 2S 0.00964 -0.03578 -0.08648 -0.23297 -0.22249 48 2PX 0.41072 -0.00361 0.07263 0.01860 0.15745 49 2PY -0.23735 0.01651 -0.06800 0.32084 -0.12568 50 2PZ 0.19400 -0.08066 -0.43558 0.44474 -0.21415 51 3S 0.01835 0.05192 0.80747 1.03078 0.19596 52 3PX -1.52539 -0.02029 0.05569 -0.30347 -1.00094 53 3PY 0.96002 -0.09255 0.20188 -1.11673 0.27608 54 3PZ -0.76653 0.41760 1.28851 -1.21224 0.62541 55 4XX -0.03420 0.00826 0.01393 -0.00346 -0.01902 56 4YY 0.04250 -0.01863 0.01507 0.02030 -0.01763 57 4ZZ -0.00825 -0.00359 -0.02342 -0.02633 -0.00873 58 4XY -0.02725 -0.00433 -0.02179 0.03068 0.03134 59 4XZ -0.00692 -0.03539 0.02006 -0.02830 -0.02116 60 4YZ -0.00430 -0.02705 -0.00591 -0.04255 0.00022 61 5 C 1S 0.01474 -0.00168 -0.00509 -0.01761 0.00377 62 2S -0.03262 0.00204 0.11573 0.08029 -0.16399 63 2PX 0.36885 -0.09859 -0.10700 0.05307 0.07446 64 2PY 0.30042 0.12692 0.11232 -0.21632 0.02227 65 2PZ 0.10875 0.49661 0.19342 0.02840 0.05350 66 3S -0.09221 0.11174 -0.10491 0.09795 0.41985 67 3PX -1.49576 0.53480 1.03759 -0.07216 -0.39310 68 3PY -1.21617 -0.42428 -0.18153 1.20359 -0.53492 69 3PZ -0.33553 -1.86247 -0.90099 0.57577 -0.34449 70 4XX 0.02821 -0.00474 0.00159 0.00151 0.01234 71 4YY 0.00316 -0.01821 0.02746 -0.01897 -0.02419 72 4ZZ -0.03240 0.02700 -0.01043 0.02541 -0.00075 73 4XY -0.00398 0.01471 0.01717 -0.00334 -0.03408 74 4XZ 0.02816 -0.00629 0.00916 0.03277 -0.00288 75 4YZ -0.00567 -0.04121 0.01902 -0.02087 0.03061 76 6 C 1S 0.00000 -0.00009 0.02372 0.00003 -0.02097 77 2S 0.00000 0.00031 -0.08181 0.00022 -0.18989 78 2PX -0.00003 -0.00157 0.41951 0.00004 0.02817 79 2PY 0.19876 0.47672 0.00175 0.16010 0.00026 80 2PZ 0.00002 0.00111 -0.29624 0.00007 -0.07427 81 3S -0.00003 -0.00287 0.77132 -0.00132 1.12851 82 3PX 0.00008 0.00481 -1.28739 -0.00033 0.09921 83 3PY -1.01058 -1.78571 -0.00675 0.33902 0.00025 84 3PZ -0.00010 -0.00418 1.11875 -0.00022 0.21800 85 4XX 0.00000 0.00010 -0.02815 0.00001 -0.01841 86 4YY 0.00000 -0.00005 0.01543 -0.00003 0.02410 87 4ZZ -0.00001 -0.00019 0.05171 0.00005 -0.03289 88 4XY 0.01507 -0.01375 -0.00004 -0.04191 -0.00005 89 4XZ 0.00000 -0.00006 0.01544 -0.00010 0.06855 90 4YZ 0.04766 0.05178 0.00020 -0.03634 -0.00005 91 7 H 1S -0.10196 0.00219 -0.04734 0.02488 -0.12891 92 2S 0.25074 -0.06784 -0.00759 -0.47238 -0.11258 93 8 H 1S 0.06602 -0.15194 -0.06999 0.02412 0.04670 94 2S -0.00870 0.31301 -0.54181 -0.17688 -0.70471 95 9 H 1S -0.04841 0.20441 -0.11393 0.04629 -0.09927 96 2S 0.00702 -0.18916 0.42555 0.99381 0.20097 97 10 H 1S 0.00003 0.00113 -0.30721 -0.00012 0.04553 98 2S -0.00002 -0.00056 0.13394 -0.00055 0.47707 99 11 H 1S 0.00000 0.00038 -0.10294 -0.00004 0.05210 100 2S 0.00004 0.00158 -0.40506 0.00080 -0.69599 101 12 H 1S -0.06601 0.15247 -0.06887 -0.02423 0.04668 102 2S 0.00879 -0.30881 -0.54411 0.17861 -0.70425 103 13 H 1S 0.04843 -0.20354 -0.11542 -0.04608 -0.09939 104 2S -0.00708 0.18601 0.42712 -0.99418 0.19834 105 14 H 1S 0.10195 -0.00182 -0.04736 -0.02455 -0.12897 106 2S -0.25073 0.06789 -0.00722 0.47253 -0.11126 107 15 H 1S -0.00001 -0.00012 0.03959 0.00054 -0.38556 108 2S 0.00011 0.00417 -1.11947 -0.00029 0.08901 109 16 H 1S 0.00001 0.00043 -0.11751 0.00005 -0.08729 110 2S -0.00004 -0.00150 0.40379 0.00057 -0.33965 111 17 C 1S 0.00721 -0.00271 0.00653 0.00188 -0.01627 112 2S -0.09645 0.01770 0.13678 -0.04453 -0.06409 113 2PX -0.00351 -0.14374 0.06650 0.39355 0.27914 114 2PY 0.02776 -0.33642 -0.13049 0.12967 -0.13389 115 2PZ -0.16799 0.29182 -0.11970 0.22552 0.02584 116 3S 0.63207 -0.17631 -1.26038 -0.24701 -0.08247 117 3PX -0.10193 0.66020 -0.14189 -1.22269 -0.28333 118 3PY 0.30246 1.31657 0.71352 -0.93687 0.24699 119 3PZ 1.02665 -1.25392 0.17415 -0.79831 0.12430 120 4XX 0.01276 0.00592 0.03196 0.02784 -0.05508 121 4YY -0.00312 0.03117 -0.02253 -0.01845 -0.00005 122 4ZZ -0.00181 -0.04353 -0.01204 -0.02747 0.02465 123 4XY -0.00373 -0.00868 -0.05226 0.00886 0.10529 124 4XZ 0.00005 0.01240 0.05526 -0.00601 0.03175 125 4YZ 0.00463 0.01617 -0.04635 0.00448 0.01027 126 18 C 1S -0.00721 0.00266 0.00655 -0.00184 -0.01628 127 2S 0.09644 -0.01871 0.13668 0.04469 -0.06395 128 2PX 0.00351 0.14316 0.06766 -0.39425 0.27818 129 2PY 0.02775 -0.33739 0.12794 0.12940 0.13412 130 2PZ 0.16804 -0.29094 -0.12179 -0.22561 0.02521 131 3S -0.63195 0.18573 -1.25932 0.24708 -0.08180 132 3PX 0.10200 -0.65901 -0.14709 1.22324 -0.28049 133 3PY 0.30254 1.32187 -0.70334 -0.93654 -0.24919 134 3PZ -1.02671 1.25263 0.18299 0.79804 0.12677 135 4XX -0.01277 -0.00615 0.03193 -0.02768 -0.05518 136 4YY 0.00313 -0.03100 -0.02277 0.01843 0.00001 137 4ZZ 0.00181 0.04361 -0.01172 0.02740 0.02473 138 4XY -0.00375 -0.00906 0.05219 0.00915 -0.10527 139 4XZ -0.00006 -0.01282 0.05517 0.00593 0.03176 140 4YZ 0.00462 0.01582 0.04646 0.00451 -0.01026 141 19 H 1S 0.17122 0.06185 0.31821 0.02689 -0.47694 142 2S -0.05042 -0.03567 0.07389 0.46506 0.61811 143 20 H 1S 0.03110 -0.10860 0.04316 -0.04585 0.14989 144 2S 0.44478 -0.11853 0.51724 -0.80174 -0.16165 145 21 H 1S -0.03107 0.10825 0.04391 0.04543 0.15005 146 2S -0.44490 0.11475 0.51784 0.80224 -0.15946 147 22 H 1S -0.17130 -0.06411 0.31774 -0.02556 -0.47699 148 2S 0.05047 0.03501 0.07420 -0.46669 0.61698 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.86601 0.86907 0.88022 0.88399 0.89653 1 1 C 1S 0.01679 0.00683 0.02749 -0.00387 -0.00748 2 2S -0.10578 -0.06942 -0.35277 0.24217 -0.16228 3 2PX -0.01521 -0.13535 -0.24865 -0.05451 -0.02585 4 2PY -0.23421 -0.12096 -0.47799 0.05927 0.05391 5 2PZ -0.13502 -0.03396 -0.09187 0.00198 -0.06827 6 3S 0.09132 -0.03354 0.62769 -0.43294 0.48670 7 3PX 0.27926 0.45252 0.80475 0.36957 -0.45479 8 3PY 0.77053 0.26223 1.22086 -0.23459 -0.09677 9 3PZ 0.45313 0.08878 0.09377 -0.00419 0.16676 10 4XX -0.00341 -0.02069 -0.02925 0.03840 -0.00959 11 4YY 0.02582 0.01953 0.05284 -0.00290 -0.02441 12 4ZZ -0.02901 -0.00590 -0.05477 -0.00242 0.00697 13 4XY -0.00228 0.01268 0.04770 -0.00393 0.02813 14 4XZ 0.00323 0.01889 0.00030 -0.02124 0.01406 15 4YZ 0.01411 0.01436 0.04652 -0.01894 0.01291 16 2 C 1S 0.00238 -0.01003 -0.00059 -0.00151 -0.00088 17 2S -0.07805 0.16328 -0.12206 0.11827 0.05322 18 2PX 0.16659 -0.10152 -0.05252 0.04387 0.05522 19 2PY 0.09813 0.08316 -0.28736 0.03370 0.22321 20 2PZ -0.36590 -0.13460 0.24730 -0.16287 -0.29968 21 3S 0.29678 -0.08284 0.31998 0.00791 -0.48790 22 3PX -0.24446 0.45688 0.38797 0.25256 -0.46647 23 3PY -0.39127 -0.40287 0.54112 0.03127 -0.21804 24 3PZ 0.83006 0.46199 -0.23521 0.35087 0.49905 25 4XX 0.00722 0.04528 -0.02194 0.03897 0.00588 26 4YY -0.03178 -0.01326 0.04972 -0.02669 -0.02473 27 4ZZ 0.01851 -0.01275 -0.04463 0.01193 0.01750 28 4XY -0.01191 0.05681 -0.03009 -0.00416 -0.02427 29 4XZ -0.04139 -0.02308 0.03024 -0.01566 -0.01991 30 4YZ 0.03181 0.00251 -0.06697 0.05260 0.04422 31 3 C 1S 0.00000 -0.00149 0.00000 0.00229 -0.00446 32 2S 0.00002 0.07290 0.00000 0.01800 0.17131 33 2PX 0.00007 -0.39292 0.00009 0.51399 -0.12337 34 2PY 0.00481 0.00001 -0.18696 0.00002 -0.00002 35 2PZ -0.00006 0.18008 -0.00006 -0.43112 -0.23286 36 3S 0.00001 -0.10194 0.00005 0.19085 -0.48182 37 3PX -0.00010 0.54765 -0.00017 -1.02331 0.65939 38 3PY 0.06050 0.00000 0.64973 -0.00010 0.00009 39 3PZ 0.00011 -0.41388 0.00012 0.89040 0.32021 40 4XX 0.00002 -0.12654 0.00001 0.07173 0.05259 41 4YY 0.00000 0.03381 0.00001 0.04123 0.03286 42 4ZZ -0.00002 0.09957 -0.00002 -0.09722 -0.06524 43 4XY 0.00874 0.00001 -0.02740 0.00000 0.00000 44 4XZ 0.00001 -0.05119 0.00000 0.00296 -0.00314 45 4YZ -0.01843 0.00000 0.03242 0.00000 0.00000 46 4 C 1S -0.00238 -0.01004 0.00059 -0.00151 -0.00088 47 2S 0.07806 0.16332 0.12208 0.11818 0.05321 48 2PX -0.16657 -0.10154 0.05253 0.04386 0.05525 49 2PY 0.09815 -0.08318 -0.28736 -0.03358 -0.22324 50 2PZ 0.36591 -0.13457 -0.24733 -0.16281 -0.29973 51 3S -0.29681 -0.08294 -0.31991 0.00815 -0.48780 52 3PX 0.24439 0.45692 -0.38787 0.25270 -0.46662 53 3PY -0.39141 0.40290 0.54110 -0.03154 0.21811 54 3PZ -0.83008 0.46188 0.23527 0.35085 0.49906 55 4XX -0.00723 0.04528 0.02195 0.03897 0.00589 56 4YY 0.03178 -0.01325 -0.04973 -0.02668 -0.02474 57 4ZZ -0.01851 -0.01276 0.04464 0.01192 0.01751 58 4XY -0.01190 -0.05682 -0.03009 0.00418 0.02427 59 4XZ 0.04140 -0.02307 -0.03025 -0.01566 -0.01992 60 4YZ 0.03180 -0.00251 -0.06698 -0.05258 -0.04423 61 5 C 1S -0.01679 0.00683 -0.02749 -0.00387 -0.00748 62 2S 0.10583 -0.06940 0.35285 0.24207 -0.16229 63 2PX 0.01522 -0.13535 0.24861 -0.05460 -0.02583 64 2PY -0.23427 0.12092 -0.47800 -0.05913 -0.05392 65 2PZ 0.13506 -0.03394 0.09188 0.00195 -0.06830 66 3S -0.09134 -0.03362 -0.62785 -0.43281 0.48674 67 3PX -0.27927 0.45244 -0.80453 0.36993 -0.45491 68 3PY 0.77075 -0.26217 1.22093 0.23424 0.09687 69 3PZ -0.45326 0.08877 -0.09380 -0.00405 0.16692 70 4XX 0.00342 -0.02069 0.02927 0.03839 -0.00959 71 4YY -0.02583 0.01952 -0.05285 -0.00289 -0.02441 72 4ZZ 0.02902 -0.00589 0.05476 -0.00243 0.00698 73 4XY -0.00228 -0.01268 0.04770 0.00391 -0.02813 74 4XZ -0.00324 0.01888 -0.00031 -0.02124 0.01407 75 4YZ 0.01412 -0.01435 0.04653 0.01892 -0.01292 76 6 C 1S 0.00000 0.00261 0.00000 0.01048 0.01051 77 2S 0.00004 -0.09768 0.00002 0.09448 -0.18363 78 2PX 0.00003 -0.70299 -0.00003 -0.39550 -0.28936 79 2PY 0.01538 0.00000 -0.01105 0.00002 0.00000 80 2PZ 0.00003 0.06346 0.00000 0.08356 0.15019 81 3S -0.00013 0.33825 -0.00005 -0.35116 -0.06800 82 3PX -0.00004 1.38342 0.00002 0.67964 0.93712 83 3PY -0.05683 0.00000 0.28194 -0.00004 0.00004 84 3PZ -0.00004 -0.20497 -0.00006 -0.33742 -0.00817 85 4XX 0.00000 0.02592 0.00001 0.05305 0.05575 86 4YY 0.00001 -0.01322 0.00000 0.00073 -0.03038 87 4ZZ -0.00001 -0.01871 0.00000 -0.03429 -0.04435 88 4XY -0.03211 0.00000 0.01414 0.00000 0.00000 89 4XZ 0.00000 0.07052 0.00001 0.07160 0.00404 90 4YZ 0.00625 0.00000 -0.01016 0.00000 0.00000 91 7 H 1S 0.16234 0.09708 0.36850 -0.06359 -0.01290 92 2S -0.72930 -0.36223 -1.37919 0.24005 -0.03798 93 8 H 1S 0.21619 0.04192 -0.22660 0.07642 0.12297 94 2S -0.79032 -0.03022 0.42436 -0.29191 -0.51305 95 9 H 1S -0.12945 -0.10321 0.25898 -0.18367 -0.22576 96 2S 0.60205 0.60176 -0.77082 0.42850 0.54374 97 10 H 1S 0.00006 -0.44458 0.00005 0.27904 0.14448 98 2S -0.00013 0.95750 -0.00017 -0.92136 0.28571 99 11 H 1S -0.00007 0.36782 -0.00005 -0.34151 -0.18989 100 2S 0.00015 -0.74718 0.00015 1.08907 0.45621 101 12 H 1S -0.21620 0.04188 0.22663 0.07640 0.12302 102 2S 0.79030 -0.03009 -0.42444 -0.29189 -0.51319 103 13 H 1S 0.12943 -0.10321 -0.25902 -0.18357 -0.22583 104 2S -0.60210 0.60175 0.77090 0.42821 0.54382 105 14 H 1S -0.16239 0.09703 -0.36852 -0.06347 -0.01289 106 2S 0.72952 -0.36209 1.37925 0.23960 -0.03796 107 15 H 1S -0.00002 -0.22045 -0.00001 -0.11402 -0.09520 108 2S 0.00007 0.79932 0.00008 0.75870 0.40621 109 16 H 1S 0.00001 0.25317 0.00005 0.39060 0.08846 110 2S 0.00004 -1.10371 -0.00003 -0.63376 -0.73928 111 17 C 1S 0.00087 0.01433 -0.00452 0.01236 -0.01682 112 2S 0.01113 -0.22153 0.08687 0.29810 0.02606 113 2PX -0.46550 -0.00309 0.08738 0.31222 -0.31093 114 2PY -0.07203 0.07125 -0.03768 -0.02049 -0.06888 115 2PZ -0.35304 0.16698 -0.09719 0.18229 -0.41579 116 3S -0.18983 0.31465 -0.19337 -0.67643 0.13628 117 3PX 1.42655 -0.11489 -0.19702 -0.68264 0.55361 118 3PY 0.08278 -0.05671 -0.18371 0.11559 -0.12657 119 3PZ 0.74956 -0.41512 0.38307 -0.46163 0.58426 120 4XX 0.06088 0.01656 -0.00686 -0.03546 0.00565 121 4YY 0.00586 -0.04975 0.00255 0.02247 0.02834 122 4ZZ -0.06510 0.00946 0.01189 0.07273 -0.03631 123 4XY -0.01267 -0.04638 0.01386 0.00519 -0.04099 124 4XZ -0.01077 0.02766 -0.01281 0.02400 -0.03592 125 4YZ -0.02699 0.02934 -0.02494 0.00028 -0.04827 126 18 C 1S -0.00086 0.01434 0.00452 0.01236 -0.01682 127 2S -0.01104 -0.22155 -0.08676 0.29810 0.02606 128 2PX 0.46548 -0.00303 -0.08726 0.31210 -0.31089 129 2PY -0.07209 -0.07128 -0.03767 0.02048 0.06894 130 2PZ 0.35308 0.16706 0.09728 0.18220 -0.41578 131 3S 0.18961 0.31464 0.19312 -0.67645 0.13623 132 3PX -1.42649 -0.11505 0.19676 -0.68228 0.55365 133 3PY 0.08294 0.05682 -0.18378 -0.11554 0.12639 134 3PZ -0.74970 -0.41540 -0.38324 -0.46138 0.58420 135 4XX -0.06089 0.01656 0.00684 -0.03546 0.00565 136 4YY -0.00584 -0.04976 -0.00255 0.02247 0.02833 137 4ZZ 0.06510 0.00947 -0.01186 0.07272 -0.03631 138 4XY -0.01266 0.04637 0.01385 -0.00518 0.04099 139 4XZ 0.01075 0.02766 0.01281 0.02399 -0.03591 140 4YZ -0.02699 -0.02935 -0.02494 -0.00027 0.04827 141 19 H 1S 0.25664 0.20651 -0.02434 -0.05166 -0.02212 142 2S -1.07492 -0.16571 0.15039 0.74546 -0.48612 143 20 H 1S -0.31794 0.13433 -0.05880 0.20057 -0.44735 144 2S 1.02115 -0.41995 0.22244 -0.48437 0.77557 145 21 H 1S 0.31792 0.13440 0.05890 0.20051 -0.44733 146 2S -1.02113 -0.42023 -0.22264 -0.48405 0.77552 147 22 H 1S -0.25664 0.20647 0.02432 -0.05159 -0.02215 148 2S 1.07497 -0.16556 -0.15010 0.74523 -0.48610 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.91405 0.92845 0.94739 0.95520 0.95793 1 1 C 1S -0.00995 0.00061 -0.00934 -0.00833 0.00193 2 2S -0.00617 -0.06388 0.03385 0.28433 -0.57239 3 2PX 0.09601 -0.06156 0.06784 0.08836 -0.06854 4 2PY 0.45444 0.02868 0.02465 0.14716 -0.22216 5 2PZ 0.22752 -0.17125 -0.05866 0.19713 -0.18661 6 3S -0.30610 -0.11009 -0.54304 -1.01340 1.34048 7 3PX -0.06335 -0.01683 -0.52383 -0.24355 0.14935 8 3PY -0.83529 -0.61815 0.37627 -0.06383 0.15100 9 3PZ -0.47517 0.56260 0.31741 -0.90878 0.56108 10 4XX 0.01131 -0.05345 -0.01392 0.01007 -0.06488 11 4YY 0.00301 0.00970 -0.04364 0.01528 0.04351 12 4ZZ -0.01908 0.02582 0.02701 -0.01541 -0.04987 13 4XY -0.02532 0.04667 -0.05706 0.00708 -0.02224 14 4XZ 0.01241 0.06923 0.02667 -0.03403 0.03897 15 4YZ -0.00737 0.06521 0.01551 -0.04816 0.06913 16 2 C 1S -0.02106 0.00483 0.00695 0.02398 -0.00776 17 2S 0.03973 -0.32302 -0.47645 -0.38717 0.27059 18 2PX -0.21047 0.19336 0.16677 0.07383 -0.13525 19 2PY 0.18135 -0.20652 0.01134 -0.12568 0.20528 20 2PZ 0.08269 -0.28664 -0.20600 -0.03481 -0.10591 21 3S -0.22819 0.97827 0.73485 0.27819 -1.02914 22 3PX 0.32155 -0.24839 -0.37770 0.05089 0.36172 23 3PY -0.02889 0.78858 -0.17265 0.08972 -0.01126 24 3PZ 0.10500 0.41592 0.09853 0.49781 0.06539 25 4XX 0.01420 -0.01629 -0.01647 -0.05746 0.01707 26 4YY 0.02550 -0.03634 -0.06947 -0.02175 -0.01331 27 4ZZ -0.05141 0.01040 0.01790 0.02971 0.01633 28 4XY 0.00100 -0.06987 0.00638 0.00498 0.01037 29 4XZ 0.03028 -0.06436 -0.06991 -0.00044 -0.02538 30 4YZ 0.00000 0.06919 -0.02123 -0.10158 0.04461 31 3 C 1S -0.00586 0.00000 -0.00010 0.00000 -0.00974 32 2S -0.44666 -0.00001 -0.51468 -0.00020 -0.33933 33 2PX 0.01911 -0.00003 0.24020 0.00013 0.18061 34 2PY -0.00001 0.05636 -0.00004 -0.12652 0.00013 35 2PZ -0.09466 -0.00001 0.01239 -0.00003 -0.13275 36 3S 1.02569 0.00001 0.59005 0.00102 1.14145 37 3PX -0.42720 0.00005 -0.46731 -0.00018 -0.41404 38 3PY 0.00002 0.09265 0.00029 0.78324 -0.00078 39 3PZ -0.11463 -0.00002 -0.05320 0.00031 0.57220 40 4XX -0.00360 0.00001 0.01661 -0.00001 -0.01833 41 4YY -0.03002 0.00000 -0.09957 0.00004 0.02306 42 4ZZ -0.02726 -0.00001 -0.01969 -0.00003 -0.04621 43 4XY -0.00001 0.05784 -0.00001 -0.03978 0.00005 44 4XZ 0.05041 0.00001 -0.05880 0.00000 -0.01286 45 4YZ 0.00000 -0.03673 -0.00002 -0.02914 0.00002 46 4 C 1S -0.02106 -0.00484 0.00693 -0.02400 -0.00772 47 2S 0.03967 0.32307 -0.47607 0.38814 0.27000 48 2PX -0.21042 -0.19343 0.16669 -0.07412 -0.13517 49 2PY -0.18131 -0.20652 -0.01151 -0.12603 -0.20512 50 2PZ 0.08260 0.28674 -0.20596 0.03470 -0.10597 51 3S -0.22793 -0.97842 0.73445 -0.28084 -1.02892 52 3PX 0.32147 0.24845 -0.37765 -0.05030 0.36197 53 3PY 0.02873 0.78852 0.17294 0.08973 0.01128 54 3PZ 0.10513 -0.41603 0.09818 -0.49756 0.06641 55 4XX 0.01421 0.01628 -0.01642 0.05752 0.01697 56 4YY 0.02549 0.03636 -0.06944 0.02178 -0.01334 57 4ZZ -0.05140 -0.01042 0.01787 -0.02969 0.01638 58 4XY -0.00098 -0.06985 -0.00640 0.00497 -0.01040 59 4XZ 0.03026 0.06439 -0.06989 0.00042 -0.02536 60 4YZ -0.00003 0.06918 0.02118 -0.10167 -0.04441 61 5 C 1S -0.00995 -0.00062 -0.00933 0.00834 0.00192 62 2S -0.00620 0.06389 0.03363 -0.28528 -0.57187 63 2PX 0.09597 0.06158 0.06775 -0.08852 -0.06839 64 2PY -0.45444 0.02856 -0.02451 0.14763 0.22190 65 2PZ 0.22747 0.17132 -0.05879 -0.19742 -0.18624 66 3S -0.30609 0.11005 -0.54223 1.01623 1.33863 67 3PX -0.06329 0.01673 -0.52355 0.24409 0.14908 68 3PY 0.83543 -0.61792 -0.37649 -0.06407 -0.15101 69 3PZ -0.47494 -0.56275 0.31808 0.90939 0.55933 70 4XX 0.01130 0.05347 -0.01391 -0.01017 -0.06485 71 4YY 0.00301 -0.00970 -0.04366 -0.01518 0.04353 72 4ZZ -0.01908 -0.02583 0.02701 0.01534 -0.04990 73 4XY 0.02531 0.04665 0.05707 0.00709 0.02224 74 4XZ 0.01243 -0.06924 0.02668 0.03409 0.03890 75 4YZ 0.00735 0.06522 -0.01554 -0.04825 -0.06903 76 6 C 1S -0.01960 0.00000 0.00228 -0.00002 -0.00844 77 2S -0.01096 0.00001 -0.58421 0.00064 0.08745 78 2PX -0.09933 -0.00006 -0.02340 0.00032 0.30734 79 2PY 0.00001 -0.09694 -0.00002 -0.00087 -0.00002 80 2PZ 0.25817 0.00004 -0.09288 0.00024 0.03728 81 3S -0.17961 -0.00004 1.38360 -0.00196 -0.91287 82 3PX 0.43423 0.00008 0.43794 -0.00054 -0.34868 83 3PY 0.00006 -0.19288 0.00028 0.72218 -0.00065 84 3PZ 0.03260 0.00004 -0.44584 -0.00011 0.14193 85 4XX -0.02464 0.00001 -0.00916 -0.00005 -0.04285 86 4YY 0.01431 0.00000 -0.01506 0.00003 -0.04355 87 4ZZ -0.00546 0.00000 -0.04779 0.00008 0.06368 88 4XY 0.00000 0.02325 -0.00001 -0.03568 0.00003 89 4XZ -0.02474 0.00001 -0.10878 -0.00001 -0.06566 90 4YZ -0.00001 0.04773 -0.00001 -0.04188 0.00004 91 7 H 1S -0.31388 0.25831 -0.22989 -0.20942 0.38070 92 2S 0.79822 -0.17872 0.13114 0.66578 -0.99388 93 8 H 1S -0.38477 0.41030 0.35298 0.22788 -0.07374 94 2S 0.40477 -1.05179 -0.71806 -0.44444 0.17520 95 9 H 1S -0.18825 -0.11587 0.00220 0.53248 -0.38137 96 2S 0.19137 -0.21198 -0.06024 -0.49171 0.64994 97 10 H 1S -0.08933 0.00000 0.22989 0.00006 0.03328 98 2S -0.48410 0.00000 -0.71495 -0.00031 -0.47911 99 11 H 1S -0.21920 -0.00005 0.20139 -0.00001 -0.05746 100 2S -0.00751 0.00003 -0.23978 0.00009 0.30766 101 12 H 1S -0.38467 -0.41046 0.35271 -0.22819 -0.07343 102 2S 0.40448 1.05203 -0.71754 0.44505 0.17458 103 13 H 1S -0.18832 0.11586 0.00181 -0.53316 -0.38039 104 2S 0.19140 0.21193 -0.05975 0.49307 0.64921 105 14 H 1S -0.31381 -0.25841 -0.22977 0.21029 0.38029 106 2S 0.79814 0.17896 0.13058 -0.66764 -0.99268 107 15 H 1S -0.15341 -0.00005 0.36740 -0.00017 0.16128 108 2S 0.17258 0.00006 -0.28444 0.00023 -0.39563 109 16 H 1S -0.29390 0.00002 -0.04853 -0.00049 -0.38771 110 2S -0.00450 -0.00008 -0.25074 0.00117 0.71085 111 17 C 1S 0.00298 -0.00242 -0.00531 -0.01821 -0.01129 112 2S -0.40013 0.16056 -0.51114 0.38356 -0.13462 113 2PX -0.00855 0.24162 -0.08966 0.07262 0.07002 114 2PY -0.00138 -0.17566 0.08460 -0.11048 0.08950 115 2PZ 0.00573 0.17322 0.18833 -0.14701 0.16835 116 3S 0.52899 -0.13182 1.46693 -0.77969 0.55183 117 3PX 0.26552 -0.21117 -0.07267 -0.42843 -0.12783 118 3PY -0.18017 0.94874 -0.28373 -0.12889 -0.29689 119 3PZ -0.25559 -0.51409 -0.18553 0.03381 -0.39779 120 4XX 0.00262 -0.06081 -0.00621 0.02552 -0.03721 121 4YY -0.05448 0.02641 -0.07919 0.02084 0.00877 122 4ZZ -0.01260 0.06872 0.00356 -0.01427 -0.00558 123 4XY -0.04177 0.03205 -0.02068 -0.00917 -0.01200 124 4XZ 0.02362 0.01158 -0.01304 -0.05880 -0.03939 125 4YZ 0.03916 -0.00325 0.01888 -0.00332 0.08213 126 18 C 1S 0.00298 0.00241 -0.00530 0.01820 -0.01132 127 2S -0.40007 -0.16063 -0.51148 -0.38323 -0.13393 128 2PX -0.00852 -0.24167 -0.08975 -0.07242 0.07014 129 2PY 0.00144 -0.17561 -0.08471 -0.11054 -0.08933 130 2PZ 0.00573 -0.17335 0.18843 0.14718 0.16808 131 3S 0.52892 0.13183 1.46757 0.77911 0.55043 132 3PX 0.26565 0.21142 -0.07226 0.42814 -0.12855 133 3PY 0.17984 0.94870 0.28386 -0.12880 0.29732 134 3PZ -0.25561 0.51427 -0.18554 -0.03433 -0.39764 135 4XX 0.00261 0.06082 -0.00622 -0.02557 -0.03716 136 4YY -0.05447 -0.02643 -0.07921 -0.02075 0.00881 137 4ZZ -0.01258 -0.06873 0.00357 0.01427 -0.00561 138 4XY 0.04175 0.03205 0.02067 -0.00915 0.01202 139 4XZ 0.02363 -0.01155 -0.01300 0.05874 -0.03951 140 4YZ -0.03916 -0.00323 -0.01888 -0.00344 -0.08213 141 19 H 1S 0.07593 -0.34988 0.17898 -0.17254 -0.13805 142 2S -0.42876 0.81092 -0.41704 0.45451 0.08036 143 20 H 1S 0.05335 0.14926 0.05181 -0.40688 0.04384 144 2S -0.34774 -0.30169 -0.49940 0.41905 -0.53859 145 21 H 1S 0.05338 -0.14930 0.05213 0.40692 0.04309 146 2S -0.34771 0.30182 -0.49979 -0.41942 -0.53782 147 22 H 1S 0.07583 0.34988 0.17912 0.17227 -0.13838 148 2S -0.42861 -0.81108 -0.41748 -0.45396 0.08117 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.95855 0.97087 0.98340 1.00731 1.02419 1 1 C 1S -0.00264 0.00158 -0.00917 -0.01026 -0.00122 2 2S -0.07152 0.03670 -0.25598 -0.45312 -0.11275 3 2PX -0.01334 -0.04502 -0.04874 -0.16656 0.07058 4 2PY 0.07646 0.02311 -0.06874 -0.25765 0.10824 5 2PZ 0.00179 -0.05215 -0.01739 -0.00878 0.04502 6 3S -0.21010 -0.04335 0.42388 1.03830 -0.10567 7 3PX 0.28793 0.23698 0.18936 0.60082 -0.24905 8 3PY -0.30586 -0.18777 0.00816 0.48253 -0.34225 9 3PZ 0.16107 0.35604 -0.02640 -0.26925 0.12612 10 4XX -0.00146 0.01546 -0.05065 -0.00357 -0.05462 11 4YY 0.01960 0.00486 0.01643 -0.00304 0.04511 12 4ZZ -0.04663 -0.01751 -0.02286 -0.07276 -0.00853 13 4XY 0.00570 -0.02898 0.02081 0.06473 -0.03718 14 4XZ -0.02852 0.04144 0.00249 -0.01621 0.01655 15 4YZ 0.03172 0.00714 0.00517 -0.00901 0.04115 16 2 C 1S -0.00543 -0.01579 0.00733 -0.02386 0.00046 17 2S -0.13792 0.41949 -0.56582 -0.25163 -0.29376 18 2PX -0.13843 -0.15431 0.10096 0.07577 -0.00730 19 2PY 0.00949 0.18881 -0.19692 -0.18455 -0.08375 20 2PZ 0.11146 0.05586 -0.01351 0.13339 -0.09684 21 3S 0.35561 -0.71068 1.27546 0.83833 0.53363 22 3PX 0.57062 0.39875 -0.15118 -0.23387 0.31012 23 3PY 0.11910 -0.32336 0.51556 0.29424 0.04204 24 3PZ -0.25415 -0.21560 0.05830 0.15303 0.33823 25 4XX -0.01505 0.06722 -0.06453 -0.02777 -0.03387 26 4YY -0.00473 0.00593 -0.00663 0.02532 0.01711 27 4ZZ 0.00406 -0.01890 0.00328 -0.06800 -0.02589 28 4XY 0.01335 0.01801 -0.00884 -0.05001 0.04559 29 4XZ 0.03658 0.01601 -0.00911 0.04582 -0.03620 30 4YZ 0.00576 0.04917 -0.00025 -0.02646 -0.04956 31 3 C 1S -0.02019 0.00000 -0.03300 -0.00648 -0.02233 32 2S 0.29734 -0.00002 0.56519 -0.65652 -0.45908 33 2PX -0.16476 0.00001 -0.06689 0.38231 0.20143 34 2PY -0.00004 -0.00797 0.00000 -0.00003 0.00000 35 2PZ -0.24645 0.00002 -0.41152 0.16679 0.00420 36 3S -0.66052 0.00006 -1.28139 1.64868 1.43102 37 3PX -0.06173 0.00004 0.04746 -0.50521 -1.09143 38 3PY 0.00022 -0.10238 0.00002 0.00016 0.00000 39 3PZ 0.52619 -0.00003 0.79950 -0.67491 -0.34738 40 4XX -0.03559 0.00001 0.00476 0.02712 -0.10959 41 4YY 0.06766 0.00000 0.06690 -0.07842 -0.06534 42 4ZZ -0.00561 -0.00001 -0.03282 -0.05135 0.09887 43 4XY -0.00001 0.00221 0.00000 -0.00001 0.00001 44 4XZ 0.01682 0.00000 0.07036 0.03704 0.03720 45 4YZ -0.00001 0.02181 0.00000 0.00000 0.00000 46 4 C 1S -0.00545 0.01579 0.00733 -0.02386 0.00046 47 2S -0.13771 -0.41946 -0.56578 -0.25165 -0.29381 48 2PX -0.13847 0.15432 0.10095 0.07578 -0.00727 49 2PY -0.00953 0.18879 0.19690 0.18457 0.08375 50 2PZ 0.11149 -0.05586 -0.01350 0.13342 -0.09685 51 3S 0.35546 0.71057 1.27540 0.83847 0.53371 52 3PX 0.57057 -0.39889 -0.15117 -0.23401 0.31007 53 3PY -0.11920 -0.32334 -0.51553 -0.29428 -0.04200 54 3PZ -0.25446 0.21559 0.05827 0.15275 0.33834 55 4XX -0.01502 -0.06722 -0.06452 -0.02776 -0.03387 56 4YY -0.00471 -0.00593 -0.00663 0.02530 0.01712 57 4ZZ 0.00405 0.01890 0.00327 -0.06800 -0.02589 58 4XY -0.01333 0.01802 0.00884 0.05002 -0.04560 59 4XZ 0.03658 -0.01601 -0.00911 0.04581 -0.03619 60 4YZ -0.00582 0.04917 0.00025 0.02643 0.04958 61 5 C 1S -0.00264 -0.00158 -0.00917 -0.01026 -0.00122 62 2S -0.07171 -0.03676 -0.25599 -0.45314 -0.11274 63 2PX -0.01339 0.04502 -0.04875 -0.16655 0.07058 64 2PY -0.07638 0.02315 0.06875 0.25766 -0.10823 65 2PZ 0.00167 0.05214 -0.01741 -0.00881 0.04504 66 3S -0.20938 0.04355 0.42395 1.03837 -0.10577 67 3PX 0.28809 -0.23701 0.18941 0.60063 -0.24902 68 3PY 0.30593 -0.18787 -0.00816 -0.48255 0.34213 69 3PZ 0.16156 -0.35605 -0.02631 -0.26904 0.12605 70 4XX -0.00147 -0.01547 -0.05065 -0.00358 -0.05462 71 4YY 0.01958 -0.00486 0.01643 -0.00304 0.04510 72 4ZZ -0.04661 0.01751 -0.02286 -0.07275 -0.00853 73 4XY -0.00570 -0.02898 -0.02080 -0.06473 0.03719 74 4XZ -0.02850 -0.04143 0.00249 -0.01620 0.01653 75 4YZ -0.03176 0.00715 -0.00517 0.00900 -0.04114 76 6 C 1S 0.02049 0.00000 -0.02069 -0.00912 0.00010 77 2S -0.94989 0.00006 0.17956 -0.38604 0.09997 78 2PX -0.04111 0.00003 -0.00169 -0.28687 -0.30079 79 2PY 0.00001 0.01082 0.00000 0.00001 0.00000 80 2PZ -0.53191 0.00004 0.29055 -0.09625 0.17004 81 3S 1.86020 -0.00014 -0.62759 1.10684 -0.55583 82 3PX 0.01569 -0.00010 0.03139 0.05883 1.26550 83 3PY 0.00021 -0.29983 0.00004 0.00005 -0.00005 84 3PZ 1.19241 -0.00008 -0.41372 0.51626 -0.24236 85 4XX 0.04401 0.00000 -0.03186 0.01087 -0.04008 86 4YY -0.16721 0.00001 0.02919 -0.05693 -0.02323 87 4ZZ -0.00686 0.00000 0.00777 -0.01620 0.06412 88 4XY -0.00002 0.03590 0.00000 0.00000 0.00000 89 4XZ -0.02813 0.00000 0.04235 0.07773 -0.05432 90 4YZ -0.00001 0.00140 0.00000 0.00000 0.00001 91 7 H 1S -0.02911 -0.00395 0.08999 0.13430 0.06277 92 2S 0.01030 0.00332 -0.29173 -0.72835 0.05526 93 8 H 1S -0.13260 -0.21733 0.15896 -0.35232 0.05750 94 2S 0.39563 0.59826 -0.62367 0.06580 -0.23730 95 9 H 1S -0.00234 -0.35537 0.20152 0.09868 0.21400 96 2S -0.16441 0.67260 -0.67835 -0.54249 -0.21726 97 10 H 1S -0.38039 0.00005 -0.38157 0.34539 -0.43616 98 2S 0.45571 -0.00003 0.52028 -1.10429 -0.51482 99 11 H 1S -0.33215 0.00001 -0.61557 -0.06366 0.11277 100 2S 0.68476 -0.00005 1.42670 -0.56875 -0.66908 101 12 H 1S -0.13271 0.21731 0.15894 -0.35228 0.05749 102 2S 0.39585 -0.59827 -0.62362 0.06580 -0.23736 103 13 H 1S -0.00265 0.35533 0.20147 0.09860 0.21408 104 2S -0.16420 -0.67259 -0.67829 -0.54255 -0.21734 105 14 H 1S -0.02895 0.00397 0.09000 0.13431 0.06273 106 2S 0.00991 -0.00342 -0.29178 -0.72838 0.05528 107 15 H 1S 0.53847 -0.00005 -0.37244 -0.27716 0.13761 108 2S -1.50266 0.00007 0.73631 -0.14992 0.50197 109 16 H 1S 0.44321 -0.00005 -0.25543 0.24249 -0.20864 110 2S -1.11911 0.00016 0.34229 -0.76089 -0.34318 111 17 C 1S -0.00929 -0.02171 0.00295 -0.00338 -0.00976 112 2S -0.11823 0.61532 -0.31068 -0.19609 0.34778 113 2PX 0.04688 0.17762 -0.06235 -0.00122 0.35431 114 2PY -0.00482 -0.23785 0.11340 -0.03864 -0.14739 115 2PZ -0.00004 -0.24908 0.06583 -0.14969 -0.06139 116 3S 0.30244 -1.40596 0.63003 -0.28523 -0.72364 117 3PX -0.00377 -0.19903 0.18086 0.00076 -0.62688 118 3PY -0.12305 0.63267 -0.25879 0.28871 0.04845 119 3PZ -0.05410 0.59072 -0.30224 0.06791 -0.03640 120 4XX -0.02924 -0.00419 -0.00651 -0.01036 -0.01258 121 4YY 0.00095 0.04714 -0.02726 -0.02357 0.06615 122 4ZZ 0.00971 0.02334 -0.01000 -0.02004 0.00102 123 4XY 0.03177 0.01720 -0.01074 -0.02339 -0.05794 124 4XZ -0.00856 -0.05157 0.01908 0.06196 -0.06786 125 4YZ 0.02180 -0.02666 0.04162 -0.05187 0.00978 126 18 C 1S -0.00928 0.02171 0.00295 -0.00338 -0.00975 127 2S -0.11860 -0.61542 -0.31068 -0.19601 0.34769 128 2PX 0.04682 -0.17774 -0.06238 -0.00116 0.35430 129 2PY 0.00471 -0.23787 -0.11339 0.03866 0.14733 130 2PZ 0.00011 0.24906 0.06580 -0.14967 -0.06133 131 3S 0.30332 1.40614 0.63004 -0.28554 -0.72345 132 3PX -0.00353 0.19926 0.18100 0.00064 -0.62676 133 3PY 0.12296 0.63269 0.25870 -0.28883 -0.04819 134 3PZ -0.05415 -0.59067 -0.30212 0.06777 -0.03664 135 4XX -0.02927 0.00419 -0.00651 -0.01037 -0.01256 136 4YY 0.00093 -0.04716 -0.02726 -0.02357 0.06613 137 4ZZ 0.00972 -0.02334 -0.00999 -0.02002 0.00101 138 4XY -0.03177 0.01721 0.01074 0.02338 0.05796 139 4XZ -0.00851 0.05158 0.01908 0.06197 -0.06786 140 4YZ -0.02180 -0.02666 -0.04162 0.05187 -0.00978 141 19 H 1S -0.22019 -0.39550 0.06055 0.08835 -0.23267 142 2S 0.13417 0.86500 -0.33909 -0.07423 0.72652 143 20 H 1S 0.01573 -0.37675 0.12165 -0.08997 -0.38389 144 2S -0.25910 1.07121 -0.52969 0.23703 0.40802 145 21 H 1S 0.01608 0.37678 0.12165 -0.08997 -0.38385 146 2S -0.25954 -1.07122 -0.52957 0.23703 0.40776 147 22 H 1S -0.22003 0.39557 0.06055 0.08834 -0.23266 148 2S 0.13382 -0.86520 -0.33914 -0.07409 0.72637 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.12354 1.17431 1.22834 1.31408 1.34562 1 1 C 1S 0.01557 -0.00331 0.02445 0.01174 0.02970 2 2S 0.32387 -0.15406 0.48540 0.14501 0.49633 3 2PX 0.02661 -0.03623 0.04108 0.01297 -0.06430 4 2PY 0.25576 0.17341 -0.01268 0.06714 -0.11567 5 2PZ 0.18744 0.04388 0.02354 0.02911 -0.11472 6 3S -1.42568 0.02318 -1.04446 -0.53129 -0.89401 7 3PX 0.29930 1.50463 -1.45382 0.03457 0.41723 8 3PY -1.30167 -1.08826 -0.02616 -0.31246 0.36760 9 3PZ -1.55052 0.06351 -0.56089 0.42033 0.58733 10 4XX -0.00954 -0.04383 0.05125 0.08884 -0.00734 11 4YY 0.06581 -0.02732 0.12122 0.17806 0.04864 12 4ZZ -0.00408 0.05375 -0.08430 -0.23405 0.03976 13 4XY 0.13933 0.06137 -0.03233 -0.03312 -0.24830 14 4XZ 0.01609 0.02320 -0.03273 -0.15642 0.13314 15 4YZ 0.05454 0.02149 0.05103 0.00404 0.08013 16 2 C 1S 0.01748 -0.03916 0.03636 0.01524 0.02786 17 2S 0.40529 -0.67088 0.58080 0.09321 0.39855 18 2PX -0.07825 -0.07924 -0.06876 0.03834 0.09927 19 2PY 0.13183 -0.09731 -0.18031 -0.02765 -0.11569 20 2PZ -0.19290 0.18647 0.24881 0.03233 -0.05003 21 3S -1.52757 2.01889 -1.81757 -0.34965 -0.68521 22 3PX 0.70431 1.20293 -0.19103 0.39820 0.34966 23 3PY 0.51914 1.08312 0.60109 0.25120 0.10869 24 3PZ 1.69373 -0.66783 -1.16074 -0.25346 0.21169 25 4XX -0.00985 0.00664 -0.00299 -0.02198 0.11373 26 4YY 0.11632 -0.08963 0.01020 -0.15731 -0.00994 27 4ZZ -0.04403 -0.01987 0.07851 0.19902 -0.05075 28 4XY -0.09359 0.01408 -0.05965 0.10846 0.22450 29 4XZ 0.02564 -0.06371 -0.00612 0.11535 -0.01640 30 4YZ -0.04365 0.03836 0.07021 0.02068 -0.07883 31 3 C 1S 0.00000 -0.02146 0.00000 -0.01024 -0.00001 32 2S 0.00002 -0.53366 0.00003 -0.22965 -0.00016 33 2PX 0.00000 0.05702 -0.00003 0.10601 -0.00001 34 2PY -0.02395 0.00000 0.05528 -0.00002 -0.07121 35 2PZ -0.00001 -0.01279 0.00001 0.01706 -0.00004 36 3S -0.00001 1.41910 -0.00017 0.85813 0.00050 37 3PX 0.00002 -0.78294 0.00012 -0.30290 -0.00001 38 3PY 1.97434 0.00006 -0.07095 0.00008 0.63899 39 3PZ 0.00006 0.88915 -0.00011 0.51794 0.00004 40 4XX 0.00000 -0.09768 0.00002 -0.08800 -0.00001 41 4YY 0.00000 0.00239 0.00000 0.16647 -0.00004 42 4ZZ 0.00000 0.01448 -0.00001 -0.11114 0.00003 43 4XY 0.00837 0.00000 0.14578 -0.00003 -0.19265 44 4XZ 0.00000 -0.11102 -0.00001 -0.24568 0.00006 45 4YZ 0.03302 0.00000 -0.08345 0.00003 0.18111 46 4 C 1S -0.01748 -0.03916 -0.03636 0.01523 -0.02787 47 2S -0.40523 -0.67091 -0.58081 0.09310 -0.39856 48 2PX 0.07825 -0.07923 0.06875 0.03830 -0.09930 49 2PY 0.13182 0.09731 -0.18031 0.02760 -0.11573 50 2PZ 0.19289 0.18646 -0.24877 0.03235 0.04998 51 3S 1.52734 2.01898 1.81763 -0.34949 0.68505 52 3PX -0.70423 1.20285 0.19090 0.39809 -0.34951 53 3PY 0.51914 -1.08314 0.60125 -0.25121 0.10861 54 3PZ -1.69378 -0.66781 1.16076 -0.25346 -0.21148 55 4XX 0.00984 0.00664 0.00299 -0.02202 -0.11370 56 4YY -0.11632 -0.08963 -0.01019 -0.15729 0.00998 57 4ZZ 0.04404 -0.01987 -0.07850 0.19904 0.05067 58 4XY -0.09360 -0.01409 -0.05966 -0.10839 0.22456 59 4XZ -0.02564 -0.06371 0.00614 0.11535 0.01631 60 4YZ -0.04365 -0.03836 0.07022 -0.02070 -0.07883 61 5 C 1S -0.01557 -0.00331 -0.02445 0.01173 -0.02969 62 2S -0.32387 -0.15408 -0.48539 0.14483 -0.49625 63 2PX -0.02658 -0.03624 -0.04110 0.01299 0.06430 64 2PY 0.25574 -0.17340 -0.01262 -0.06720 -0.11563 65 2PZ -0.18745 0.04389 -0.02353 0.02915 0.11471 66 3S 1.42567 0.02321 1.04452 -0.53096 0.89396 67 3PX -0.29949 1.50466 1.45389 0.03447 -0.41737 68 3PY -1.30151 1.08815 -0.02660 0.31270 0.36789 69 3PZ 1.55068 0.06349 0.56061 0.42014 -0.58698 70 4XX 0.00954 -0.04384 -0.05124 0.08883 0.00728 71 4YY -0.06581 -0.02732 -0.12122 0.17803 -0.04868 72 4ZZ 0.00408 0.05375 0.08429 -0.23405 -0.03964 73 4XY 0.13933 -0.06136 -0.03232 0.03303 -0.24836 74 4XZ -0.01609 0.02320 0.03272 -0.15646 -0.13305 75 4YZ 0.05453 -0.02148 0.05104 -0.00402 0.08014 76 6 C 1S 0.00000 0.00992 -0.00001 0.01732 0.00002 77 2S 0.00004 0.05866 -0.00010 0.36472 0.00024 78 2PX 0.00001 0.29202 -0.00001 0.16873 -0.00004 79 2PY -0.10393 -0.00001 -0.06023 0.00000 0.03445 80 2PZ 0.00000 0.09454 -0.00003 0.01052 -0.00003 81 3S -0.00016 -1.50068 0.00049 -1.10352 -0.00076 82 3PX 0.00007 -1.49144 -0.00003 -0.69151 0.00024 83 3PY 1.26933 0.00004 1.18309 0.00002 -0.15938 84 3PZ -0.00002 0.47813 -0.00001 0.50251 0.00004 85 4XX 0.00000 0.12021 -0.00001 -0.02105 0.00003 86 4YY 0.00000 -0.00449 0.00001 -0.22125 0.00004 87 4ZZ 0.00001 -0.12853 -0.00001 0.30679 -0.00004 88 4XY -0.05645 0.00000 -0.00563 0.00004 0.29085 89 4XZ 0.00000 0.11985 0.00000 0.13262 -0.00003 90 4YZ 0.03665 0.00000 0.01136 -0.00001 -0.08502 91 7 H 1S 0.46670 0.01389 0.25528 -0.01928 -0.03927 92 2S 0.65243 0.15962 0.30275 0.12957 -0.16973 93 8 H 1S -0.23577 0.11274 0.30822 0.17728 0.16199 94 2S -0.05919 -0.03237 0.55794 0.07910 0.08977 95 9 H 1S 0.17126 -0.39630 -0.04720 0.02718 0.19163 96 2S 0.39542 -0.63384 -0.32777 -0.00596 0.07671 97 10 H 1S -0.00002 -0.28142 0.00003 -0.04368 -0.00007 98 2S 0.00001 -0.32353 0.00006 -0.16714 -0.00006 99 11 H 1S 0.00000 0.25472 -0.00003 0.14992 -0.00007 100 2S 0.00006 -0.04480 -0.00002 -0.01447 -0.00001 101 12 H 1S 0.23581 0.11274 -0.30827 0.17721 -0.16203 102 2S 0.05922 -0.03240 -0.55791 0.07906 -0.08984 103 13 H 1S -0.17126 -0.39630 0.04724 0.02712 -0.19164 104 2S -0.39535 -0.63383 0.32774 -0.00597 -0.07661 105 14 H 1S -0.46668 0.01388 -0.25532 -0.01925 0.03934 106 2S -0.65239 0.15960 -0.30285 0.12966 0.16975 107 15 H 1S 0.00004 -0.21781 -0.00004 -0.19165 0.00013 108 2S 0.00001 -0.07540 -0.00007 -0.17667 0.00013 109 16 H 1S 0.00000 0.30649 -0.00001 0.09101 0.00004 110 2S 0.00003 0.41305 -0.00006 0.34758 -0.00001 111 17 C 1S -0.02396 0.02341 -0.01840 -0.03212 -0.03881 112 2S -0.36558 0.50993 -0.35516 -0.50300 -0.57744 113 2PX -0.22632 -0.13975 0.20010 -0.01040 -0.05998 114 2PY 0.00028 -0.00592 0.01748 -0.06765 0.00522 115 2PZ 0.01573 -0.09795 0.13292 -0.08332 -0.08427 116 3S 2.20551 -1.47426 0.78876 1.17716 1.63929 117 3PX 0.55938 0.43754 -1.18718 -0.03827 0.91039 118 3PY 0.51418 0.18753 0.45612 -0.13066 0.75071 119 3PZ 0.19529 -0.15987 -1.40488 0.29160 0.18781 120 4XX -0.07640 0.06145 0.11145 -0.14618 -0.07709 121 4YY -0.00581 0.02453 -0.00726 -0.04374 -0.00579 122 4ZZ 0.05094 -0.00659 -0.15724 0.10763 0.00204 123 4XY 0.00663 0.02682 -0.00240 -0.13622 0.04908 124 4XZ -0.02578 -0.01257 -0.01300 0.02385 0.06109 125 4YZ -0.00804 0.04613 -0.05637 -0.08060 -0.07310 126 18 C 1S 0.02396 0.02341 0.01841 -0.03210 0.03880 127 2S 0.36552 0.50998 0.35534 -0.50276 0.57732 128 2PX 0.22633 -0.13974 -0.20009 -0.01038 0.05995 129 2PY 0.00025 0.00592 0.01751 0.06766 0.00517 130 2PZ -0.01569 -0.09797 -0.13294 -0.08331 0.08431 131 3S -2.20523 -1.47448 -0.78925 1.17653 -1.63876 132 3PX -0.55935 0.43748 1.18718 -0.03849 -0.91032 133 3PY 0.51435 -0.18751 0.45581 0.13087 0.75101 134 3PZ -0.19533 -0.15979 1.40494 0.29163 -0.18778 135 4XX 0.07639 0.06144 -0.11146 -0.14615 0.07717 136 4YY 0.00581 0.02454 0.00727 -0.04376 0.00577 137 4ZZ -0.05094 -0.00659 0.15726 0.10765 -0.00213 138 4XY 0.00662 -0.02681 -0.00236 0.13624 0.04896 139 4XZ 0.02578 -0.01257 0.01297 0.02382 -0.06106 140 4YZ -0.00805 -0.04612 -0.05638 0.08057 -0.07305 141 19 H 1S -0.17527 0.05588 0.23518 -0.12308 -0.24714 142 2S -0.41475 -0.02741 0.23014 -0.19941 -0.42559 143 20 H 1S -0.01561 0.08052 -0.36769 -0.09183 0.02214 144 2S -0.10538 0.32665 -0.52197 -0.07998 0.02469 145 21 H 1S 0.01562 0.08054 0.36772 -0.09181 -0.02214 146 2S 0.10525 0.32669 0.52208 -0.07992 -0.02476 147 22 H 1S 0.17523 0.05590 -0.23514 -0.12301 0.24711 148 2S 0.41474 -0.02738 -0.23003 -0.19927 0.42547 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.38045 1.46646 1.54636 1.56669 1.62511 1 1 C 1S -0.03385 -0.01173 0.01839 -0.09329 0.03134 2 2S -0.52647 -0.24004 0.00327 -1.12154 0.33354 3 2PX 0.03900 0.03233 0.14945 0.06022 -0.00688 4 2PY 0.08193 0.16543 0.27911 -0.02755 -0.02544 5 2PZ 0.00437 0.06463 0.11374 0.00751 -0.02240 6 3S 1.16507 0.25230 -1.49655 4.25532 -1.17541 7 3PX -0.08219 -0.16012 -0.61143 -0.65513 0.82578 8 3PY 0.66221 -0.53749 -1.16070 -0.19718 0.35483 9 3PZ -0.93603 0.32572 -0.40973 0.29012 -0.20114 10 4XX -0.00306 -0.05723 -0.05657 0.01505 0.09645 11 4YY 0.02317 -0.04979 0.14874 0.03078 0.16554 12 4ZZ -0.09952 0.08862 -0.10499 -0.11831 -0.23063 13 4XY -0.11687 0.07420 -0.15971 0.09015 -0.12327 14 4XZ -0.03090 0.13064 0.10125 -0.07634 -0.19988 15 4YZ 0.04009 0.02201 0.12899 -0.05713 0.01773 16 2 C 1S 0.00818 0.03272 -0.05679 0.03479 -0.05336 17 2S 0.10668 0.62354 -0.93910 0.30535 -0.63467 18 2PX 0.00563 0.09979 -0.12540 -0.13692 0.05166 19 2PY -0.08875 -0.14278 0.13848 0.06311 0.03882 20 2PZ 0.07891 0.00711 0.00524 -0.00760 -0.07405 21 3S 0.01693 -1.09924 2.06183 -2.07076 2.45873 22 3PX -0.72731 0.02213 0.20605 -0.46040 0.00520 23 3PY -0.40333 0.41613 -0.20882 -0.06049 -0.52109 24 3PZ -0.50537 -0.37092 0.01176 -0.59697 0.27630 25 4XX -0.00644 0.08538 0.03742 -0.02045 -0.13512 26 4YY 0.01876 0.05321 -0.04466 0.12043 -0.15972 27 4ZZ 0.02168 -0.07681 -0.07425 -0.08068 0.24988 28 4XY 0.06014 0.00544 0.15975 -0.10227 -0.03770 29 4XZ 0.04165 -0.10340 -0.11162 -0.08891 0.30710 30 4YZ -0.01275 0.03986 -0.05849 0.00966 0.04754 31 3 C 1S 0.07321 0.02006 -0.00001 -0.00413 0.00001 32 2S 0.99852 0.62987 -0.00004 -0.03383 0.00010 33 2PX 0.02409 0.45121 0.00005 -0.03171 -0.00002 34 2PY -0.00002 0.00000 -0.05357 -0.00002 -0.10110 35 2PZ 0.13323 0.02523 0.00000 -0.03773 0.00000 36 3S -3.07631 -0.29861 0.00034 0.21106 -0.00051 37 3PX 0.03591 -1.30013 -0.00012 -0.19542 0.00002 38 3PY 0.00016 0.00003 -0.56410 -0.00017 -0.84853 39 3PZ -0.40611 0.59278 0.00006 0.48899 -0.00011 40 4XX 0.07599 -0.08412 -0.00004 0.10665 0.00001 41 4YY 0.06751 0.01922 0.00002 -0.17131 -0.00002 42 4ZZ -0.01543 0.12554 0.00001 0.09137 0.00002 43 4XY -0.00007 0.00004 -0.14418 0.00000 0.20008 44 4XZ -0.00092 0.06754 -0.00002 0.23936 0.00000 45 4YZ 0.00006 -0.00003 0.08082 -0.00002 -0.23081 46 4 C 1S 0.00818 0.03271 0.05679 0.03481 0.05334 47 2S 0.10663 0.62330 0.93921 0.30573 0.63444 48 2PX 0.00561 0.09976 0.12546 -0.13689 -0.05165 49 2PY 0.08874 0.14272 0.13852 -0.06307 0.03884 50 2PZ 0.07896 0.00709 -0.00523 -0.00761 0.07405 51 3S 0.01698 -1.09873 -2.06179 -2.07182 -2.45772 52 3PX -0.72750 0.02224 -0.20581 -0.46045 -0.00519 53 3PY 0.40337 -0.41608 -0.20905 0.06035 -0.52096 54 3PZ -0.50566 -0.37074 -0.01167 -0.59693 -0.27631 55 4XX -0.00650 0.08541 -0.03736 -0.02043 0.13511 56 4YY 0.01877 0.05321 0.04463 0.12046 0.15973 57 4ZZ 0.02174 -0.07686 0.07423 -0.08070 -0.24990 58 4XY -0.06002 -0.00550 0.15975 0.10231 -0.03774 59 4XZ 0.04169 -0.10345 0.11157 -0.08893 -0.30710 60 4YZ 0.01269 -0.03982 -0.05849 -0.00967 0.04756 61 5 C 1S -0.03386 -0.01173 -0.01836 -0.09329 -0.03132 62 2S -0.52663 -0.24007 -0.00293 -1.12157 -0.33330 63 2PX 0.03900 0.03236 -0.14946 0.06018 0.00688 64 2PY -0.08193 -0.16551 0.27910 0.02761 -0.02545 65 2PZ 0.00440 0.06466 -0.11373 0.00749 0.02239 66 3S 1.16549 0.25206 1.49526 4.25572 1.17446 67 3PX -0.08243 -0.16006 0.61149 -0.65517 -0.82566 68 3PY -0.66231 0.53785 -1.16066 0.19701 0.35483 69 3PZ -0.93626 0.32568 0.40983 0.29029 0.20112 70 4XX -0.00302 -0.05728 0.05656 0.01503 -0.09647 71 4YY 0.02314 -0.04978 -0.14876 0.03073 -0.16551 72 4ZZ -0.09957 0.08864 0.10506 -0.11824 0.23063 73 4XY 0.11676 -0.07416 -0.15975 -0.09018 -0.12319 74 4XZ -0.03100 0.13070 -0.10118 -0.07631 0.19990 75 4YZ -0.04004 -0.02204 0.12900 0.05715 0.01770 76 6 C 1S -0.08563 0.01852 0.00000 0.06846 -0.00001 77 2S -1.26387 -0.02326 -0.00001 0.64514 -0.00009 78 2PX 0.06846 0.31441 0.00004 0.09178 -0.00002 79 2PY 0.00000 0.00000 0.00261 0.00000 0.09317 80 2PZ 0.18417 0.08352 -0.00004 0.16482 -0.00001 81 3S 3.45059 -1.04722 0.00021 -3.54512 0.00041 82 3PX -0.38560 -1.36552 -0.00030 0.42523 0.00006 83 3PY -0.00007 0.00006 0.44090 0.00008 0.43057 84 3PZ -0.64186 0.37168 0.00009 0.29806 -0.00009 85 4XX -0.05837 0.09514 0.00002 0.05078 -0.00001 86 4YY -0.04942 0.03706 0.00003 -0.10191 -0.00001 87 4ZZ -0.06885 -0.12151 -0.00004 0.08004 0.00001 88 4XY 0.00007 -0.00002 0.08373 -0.00001 0.24901 89 4XZ -0.02253 0.01539 0.00000 0.05088 -0.00001 90 4YZ -0.00002 0.00000 -0.03303 0.00000 -0.08013 91 7 H 1S -0.19069 -0.03842 0.33067 -0.41646 0.02492 92 2S -0.12484 0.17420 0.69145 -0.36376 -0.05940 93 8 H 1S 0.03176 0.17764 -0.22119 0.23349 -0.22682 94 2S 0.17343 0.14394 -0.25167 0.27061 -0.31583 95 9 H 1S 0.01026 0.04375 -0.17703 0.03991 -0.13570 96 2S -0.16391 0.00623 -0.10946 0.10316 -0.00594 97 10 H 1S 0.30733 -0.07201 -0.00002 -0.20177 0.00006 98 2S 0.31321 -0.55689 -0.00008 -0.12467 0.00008 99 11 H 1S 0.25316 0.24509 -0.00002 0.08374 0.00002 100 2S 0.21604 0.45578 -0.00002 0.25652 0.00000 101 12 H 1S 0.03175 0.17756 0.22118 0.23360 0.22674 102 2S 0.17349 0.14384 0.25165 0.27070 0.31577 103 13 H 1S 0.01018 0.04372 0.17704 0.04000 0.13562 104 2S -0.16399 0.00625 0.10944 0.10323 0.00586 105 14 H 1S -0.19071 -0.03835 -0.33054 -0.41652 -0.02483 106 2S -0.12486 0.17435 -0.69132 -0.36390 0.05948 107 15 H 1S -0.31961 -0.17778 -0.00007 0.36161 -0.00003 108 2S -0.30546 -0.35028 -0.00013 0.39637 0.00000 109 16 H 1S -0.21921 0.31938 0.00004 0.14661 -0.00003 110 2S -0.14927 0.56568 0.00007 0.26072 -0.00006 111 17 C 1S 0.04175 -0.04888 0.03413 0.02854 -0.03582 112 2S 0.54064 -0.87813 0.42740 0.27415 -0.34040 113 2PX 0.12217 0.19044 0.09197 -0.01313 -0.05239 114 2PY -0.02698 -0.17399 0.04654 0.03045 0.02317 115 2PZ -0.02392 -0.11177 0.11939 -0.02465 -0.05422 116 3S -1.77152 1.47255 -1.20310 -1.07232 1.23634 117 3PX -0.00635 -0.34514 -0.87755 0.38660 0.65998 118 3PY 0.44931 -0.02977 0.27580 0.20128 0.18106 119 3PZ -0.40966 0.27437 -0.88416 -0.09362 0.57132 120 4XX -0.05511 0.07770 0.08143 -0.13165 -0.01492 121 4YY 0.02684 -0.06086 0.02488 0.07925 0.00235 122 4ZZ 0.11609 -0.11173 -0.07969 0.07127 -0.03062 123 4XY -0.20588 0.03177 0.06670 -0.09748 0.07268 124 4XZ -0.09873 0.04255 0.00048 0.13775 0.05846 125 4YZ 0.18783 0.04337 -0.15279 -0.22479 -0.01469 126 18 C 1S 0.04175 -0.04887 -0.03416 0.02855 0.03582 127 2S 0.54074 -0.87805 -0.42776 0.27420 0.34044 128 2PX 0.12221 0.19044 -0.09196 -0.01316 0.05238 129 2PY 0.02698 0.17396 0.04662 -0.03043 0.02314 130 2PZ -0.02389 -0.11176 -0.11944 -0.02467 0.05425 131 3S -1.77185 1.47240 1.20399 -1.07258 -1.23618 132 3PX -0.00671 -0.34513 0.87744 0.38676 -0.66000 133 3PY -0.44898 0.02969 0.27578 -0.20120 0.18124 134 3PZ -0.40981 0.27436 0.88450 -0.09352 -0.57139 135 4XX -0.05502 0.07768 -0.08139 -0.13168 0.01494 136 4YY 0.02682 -0.06085 -0.02492 0.07922 -0.00240 137 4ZZ 0.11605 -0.11171 0.07965 0.07134 0.03066 138 4XY 0.20592 -0.03180 0.06668 0.09752 0.07270 139 4XZ -0.09878 0.04256 -0.00050 0.13775 -0.05849 140 4YZ -0.18786 -0.04334 -0.15280 0.22475 -0.01471 141 19 H 1S 0.13790 -0.20592 0.33591 0.07424 -0.26304 142 2S 0.39773 -0.06197 0.52018 0.00346 -0.32482 143 20 H 1S 0.05144 -0.15649 -0.00769 0.20998 0.04805 144 2S 0.08700 -0.16470 -0.13755 0.16570 0.14685 145 21 H 1S 0.05137 -0.15646 0.00761 0.21001 -0.04809 146 2S 0.08692 -0.16465 0.13756 0.16574 -0.14692 147 22 H 1S 0.13796 -0.20587 -0.33602 0.07423 0.26304 148 2S 0.39785 -0.06195 -0.52030 0.00339 0.32482 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.66001 1.67572 1.69266 1.70505 1.74274 1 1 C 1S -0.05912 0.03888 0.04669 0.01895 -0.00461 2 2S -0.79094 0.23722 0.52007 0.32465 0.08690 3 2PX -0.01744 0.14704 0.00131 0.04455 -0.16678 4 2PY 0.01140 0.18192 -0.03878 -0.00756 0.03781 5 2PZ 0.05213 0.03572 -0.10337 -0.10689 -0.11966 6 3S 2.92030 -2.09429 -1.52165 -0.98701 0.08003 7 3PX 0.19718 -0.58907 1.13727 -0.65377 0.61078 8 3PY -0.14403 -0.19230 -0.27220 0.48802 0.14860 9 3PZ -0.45864 -0.19180 0.34906 -0.52394 0.21397 10 4XX -0.03266 0.10737 0.03083 0.13618 -0.25383 11 4YY -0.04631 -0.03564 0.01816 -0.11106 0.17454 12 4ZZ 0.06261 -0.05060 -0.00731 -0.02404 0.08352 13 4XY 0.13263 0.21469 0.15328 0.17905 -0.08774 14 4XZ -0.05288 -0.06349 -0.19884 0.06895 -0.07167 15 4YZ -0.00371 0.00041 -0.11448 -0.06489 -0.05764 16 2 C 1S 0.03670 -0.02390 -0.05830 0.07102 -0.01371 17 2S 0.40378 -0.25712 -0.48833 0.63392 -0.25415 18 2PX 0.04626 -0.04490 0.07336 -0.03420 0.16484 19 2PY 0.05090 -0.03869 -0.10674 0.03798 0.16813 20 2PZ -0.06857 -0.01597 0.06277 0.07026 0.08301 21 3S -1.78107 1.23217 2.52446 -2.89900 0.72227 22 3PX -0.30079 0.33828 0.68756 0.26093 -0.06199 23 3PY 0.02542 -0.11861 0.34833 0.71545 -0.38609 24 3PZ 0.59921 -0.42135 -0.41962 0.23279 0.08147 25 4XX -0.11883 -0.02016 0.05791 0.11503 -0.23058 26 4YY -0.10341 -0.00331 -0.12583 -0.06124 0.32658 27 4ZZ 0.22617 0.00678 0.02019 0.00337 -0.10196 28 4XY -0.03259 -0.16492 0.26218 -0.18405 0.10398 29 4XZ 0.22409 0.11832 0.02086 -0.02652 -0.16250 30 4YZ 0.07757 0.05010 -0.09758 0.00456 0.12227 31 3 C 1S -0.02784 0.05264 0.00003 -0.11377 0.00000 32 2S -0.39995 0.81882 0.00031 -1.04223 0.00008 33 2PX 0.05895 0.19933 0.00004 0.03076 0.00001 34 2PY -0.00001 0.00002 -0.06826 -0.00001 -0.27673 35 2PZ 0.05120 0.03375 0.00000 0.08070 0.00001 36 3S 1.76864 -2.29828 -0.00106 4.54599 -0.00023 37 3PX 0.03868 -1.19116 -0.00028 0.28683 -0.00008 38 3PY -0.00007 0.00020 -0.54607 -0.00012 0.22236 39 3PZ 0.11141 0.17445 -0.00008 0.61353 -0.00001 40 4XX -0.01561 -0.05098 -0.00003 0.03795 0.00001 41 4YY 0.26465 0.07319 0.00004 0.06794 -0.00001 42 4ZZ -0.26539 0.00988 0.00001 -0.17557 0.00000 43 4XY 0.00003 0.00004 -0.29103 -0.00003 0.43687 44 4XZ -0.21164 -0.04185 0.00000 -0.16409 -0.00001 45 4YZ -0.00002 0.00000 0.13764 -0.00001 0.12511 46 4 C 1S 0.03671 -0.02394 0.05827 0.07104 0.01370 47 2S 0.40393 -0.25752 0.48807 0.63412 0.25409 48 2PX 0.04626 -0.04490 -0.07336 -0.03421 -0.16484 49 2PY -0.05088 0.03869 -0.10671 -0.03801 0.16815 50 2PZ -0.06856 -0.01593 -0.06279 0.07026 -0.08301 51 3S -1.78149 1.23361 -2.52318 -2.89995 -0.72199 52 3PX -0.30078 0.33855 -0.68750 0.26071 0.06203 53 3PY -0.02551 0.11857 0.34864 -0.71544 -0.38606 54 3PZ 0.59913 -0.42155 0.41947 0.23286 -0.08152 55 4XX -0.11880 -0.02017 -0.05793 0.11506 0.23059 56 4YY -0.10339 -0.00336 0.12580 -0.06120 -0.32659 57 4ZZ 0.22613 0.00680 -0.02017 0.00331 0.10195 58 4XY 0.03259 0.16483 0.26220 0.18409 0.10396 59 4XZ 0.22405 0.11829 -0.02079 -0.02658 0.16252 60 4YZ -0.07756 -0.05006 -0.09760 -0.00459 0.12227 61 5 C 1S -0.05912 0.03888 -0.04667 0.01895 0.00461 62 2S -0.79095 0.23719 -0.52003 0.32458 -0.08683 63 2PX -0.01745 0.14705 -0.00126 0.04454 0.16682 64 2PY -0.01138 -0.18192 -0.03886 0.00752 0.03778 65 2PZ 0.05212 0.03566 0.10341 -0.10685 0.11966 66 3S 2.92041 -2.09402 1.52091 -0.98702 -0.08048 67 3PX 0.19711 -0.58840 -1.13734 -0.65435 -0.61087 68 3PY 0.14395 0.19255 -0.27199 -0.48802 0.14863 69 3PZ -0.45854 -0.19181 -0.34908 -0.52397 -0.21400 70 4XX -0.03266 0.10730 -0.03081 0.13617 0.25384 71 4YY -0.04632 -0.03565 -0.01816 -0.11102 -0.17454 72 4ZZ 0.06263 -0.05051 0.00731 -0.02408 -0.08353 73 4XY -0.13268 -0.21478 0.15326 -0.17901 -0.08778 74 4XZ -0.05286 -0.06355 0.19880 0.06902 0.07168 75 4YZ 0.00374 -0.00036 -0.11452 0.06486 -0.05764 76 6 C 1S 0.02924 -0.08762 -0.00001 -0.07025 -0.00001 77 2S 0.29346 -1.03208 -0.00016 -0.79955 -0.00009 78 2PX -0.07503 -0.09899 -0.00005 0.09550 -0.00001 79 2PY 0.00001 0.00003 -0.01299 -0.00001 -0.11710 80 2PZ 0.09678 0.17050 0.00005 -0.07068 0.00001 81 3S -1.65128 3.05964 0.00041 3.07676 0.00028 82 3PX 0.44936 1.13697 0.00030 -0.24851 0.00009 83 3PY 0.00003 0.00005 0.06588 -0.00004 -0.06957 84 3PZ 0.22469 -1.00554 -0.00020 -0.51003 -0.00009 85 4XX 0.06664 0.04176 -0.00002 0.06047 0.00000 86 4YY 0.01581 -0.15266 -0.00003 0.23076 0.00000 87 4ZZ -0.07625 0.05160 0.00005 -0.34208 0.00001 88 4XY 0.00004 0.00010 -0.51325 -0.00004 -0.16945 89 4XZ -0.02837 0.00537 0.00001 -0.07592 -0.00001 90 4YZ -0.00001 -0.00001 0.07311 0.00000 -0.15900 91 7 H 1S -0.28541 0.23899 0.16017 0.13765 -0.12734 92 2S -0.22135 0.44068 0.00797 0.06483 -0.14055 93 8 H 1S 0.07067 0.02665 -0.04181 0.19413 -0.10257 94 2S -0.09689 0.08564 0.02115 0.23274 -0.09031 95 9 H 1S 0.25720 -0.18819 -0.31944 0.24174 -0.00367 96 2S 0.32444 -0.16356 -0.40092 0.09815 0.04650 97 10 H 1S -0.12621 0.04390 0.00008 -0.46778 0.00001 98 2S -0.23675 -0.21510 0.00000 -0.30051 -0.00001 99 11 H 1S 0.00810 0.37784 0.00012 -0.32322 0.00003 100 2S -0.11335 0.41477 0.00009 -0.25880 0.00003 101 12 H 1S 0.07074 0.02656 0.04176 0.19418 0.10257 102 2S -0.09683 0.08564 -0.02121 0.23276 0.09032 103 13 H 1S 0.25722 -0.18836 0.31932 0.24185 0.00364 104 2S 0.32443 -0.16374 0.40084 0.09825 -0.04653 105 14 H 1S -0.28544 0.23897 -0.16009 0.13765 0.12738 106 2S -0.22140 0.44063 -0.00780 0.06492 0.14063 107 15 H 1S 0.19965 -0.06625 0.00000 -0.15460 -0.00001 108 2S 0.28336 0.26356 0.00010 -0.30250 0.00002 109 16 H 1S 0.02965 -0.59663 -0.00011 -0.23053 -0.00004 110 2S -0.04996 -0.53791 -0.00013 -0.04381 -0.00004 111 17 C 1S 0.03592 0.00808 -0.04720 0.00550 -0.02658 112 2S 0.24186 0.08784 -0.56739 0.04809 -0.29131 113 2PX 0.11382 0.05944 0.07356 -0.06462 0.01340 114 2PY 0.03263 0.02330 -0.01111 -0.09224 -0.00848 115 2PZ -0.07308 0.18939 -0.06618 0.03460 -0.01675 116 3S -1.51583 0.30202 1.77277 -0.01840 1.03111 117 3PX 0.06208 -0.39158 0.17650 0.16226 0.03487 118 3PY 0.32936 -0.28731 0.65635 0.14849 0.23222 119 3PZ -0.35363 -0.30415 0.46760 0.17493 0.15333 120 4XX 0.20954 0.03102 0.02286 -0.20314 -0.02325 121 4YY 0.05721 0.02444 0.01265 0.14928 -0.01401 122 4ZZ -0.24156 -0.01837 -0.07320 0.05989 0.01872 123 4XY 0.17583 0.20204 0.04237 -0.22597 0.02340 124 4XZ -0.08272 0.15669 0.01577 0.04199 0.07164 125 4YZ 0.12570 -0.26530 0.08033 0.02246 -0.04526 126 18 C 1S 0.03593 0.00803 0.04721 0.00554 0.02658 127 2S 0.24188 0.08722 0.56743 0.04850 0.29132 128 2PX 0.11383 0.05948 -0.07351 -0.06461 -0.01340 129 2PY -0.03263 -0.02331 -0.01114 0.09225 -0.00848 130 2PZ -0.07309 0.18938 0.06624 0.03464 0.01677 131 3S -1.51600 0.30426 -1.77272 -0.01987 -1.03103 132 3PX 0.06208 -0.39179 -0.17666 0.16217 -0.03490 133 3PY -0.32935 0.28694 0.65651 -0.14820 0.23227 134 3PZ -0.35366 -0.30398 -0.46780 0.17458 -0.15336 135 4XX 0.20953 0.03094 -0.02277 -0.20306 0.02326 136 4YY 0.05723 0.02447 -0.01267 0.14924 0.01401 137 4ZZ -0.24157 -0.01835 0.07314 0.05986 -0.01874 138 4XY -0.17585 -0.20203 0.04221 0.22598 0.02339 139 4XZ -0.08273 0.15674 -0.01574 0.04195 -0.07161 140 4YZ -0.12572 0.26528 0.08041 -0.02244 -0.04522 141 19 H 1S 0.15022 0.08843 -0.23368 0.00595 -0.10625 142 2S 0.17979 0.22334 -0.08330 -0.03303 -0.02569 143 20 H 1S 0.13258 -0.05206 -0.08664 0.03413 -0.10772 144 2S 0.15605 -0.35503 0.13031 0.13805 -0.02319 145 21 H 1S 0.13259 -0.05226 0.08661 0.03422 0.10770 146 2S 0.15604 -0.35516 -0.13048 0.13802 0.02315 147 22 H 1S 0.15024 0.08826 0.23373 0.00609 0.10625 148 2S 0.17981 0.22327 0.08342 -0.03290 0.02572 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.79568 1.82334 1.83078 1.87609 1.89739 1 1 C 1S 0.02008 -0.03684 -0.02707 0.01744 -0.00100 2 2S -0.09939 -0.50747 -0.04716 0.42838 -0.03747 3 2PX -0.12592 0.11008 0.01260 -0.22891 -0.12663 4 2PY 0.04648 0.04876 -0.14814 0.10553 0.08380 5 2PZ 0.17982 -0.12396 0.17048 -0.11424 0.10963 6 3S -0.08536 2.00569 0.72294 -1.43071 -0.25387 7 3PX -0.13123 0.26987 0.46676 0.27228 -0.29607 8 3PY -0.08090 -0.52861 0.35814 0.32268 -0.61720 9 3PZ -0.51194 -0.38002 -0.39679 0.10474 -0.52678 10 4XX 0.03687 -0.14601 -0.00243 -0.29855 -0.21970 11 4YY -0.14189 -0.05058 -0.19034 0.15229 -0.08471 12 4ZZ 0.13702 0.20628 0.19169 0.12664 0.28183 13 4XY -0.05916 0.03779 0.03573 0.10902 -0.07582 14 4XZ -0.20162 0.16436 -0.06718 -0.21920 -0.10762 15 4YZ 0.18928 -0.08510 0.37296 -0.09129 0.01818 16 2 C 1S 0.01670 -0.04252 -0.01747 -0.00361 -0.00213 17 2S 0.27473 -0.34614 -0.34700 0.34374 0.40565 18 2PX 0.02498 -0.14966 -0.04133 0.22591 0.10188 19 2PY -0.00545 -0.02073 0.08536 0.00963 -0.10564 20 2PZ 0.00901 0.01046 0.02114 0.10964 0.00369 21 3S -0.93879 0.86875 0.72269 -0.43302 -0.70537 22 3PX 0.00307 -0.01630 0.10900 0.01737 -0.26823 23 3PY 0.26871 -0.04084 -0.37271 0.42882 0.50642 24 3PZ 0.06500 -0.10268 0.04297 -0.29542 0.10521 25 4XX -0.06271 -0.00862 -0.02433 -0.33490 -0.21575 26 4YY 0.01654 -0.11722 0.06033 0.18062 -0.16564 27 4ZZ 0.04703 0.10811 -0.03028 0.14219 0.34283 28 4XY -0.10972 -0.07279 -0.02538 -0.01044 0.16426 29 4XZ 0.00356 -0.12918 -0.03600 -0.08580 0.11400 30 4YZ 0.05901 -0.17692 0.01728 0.03531 -0.01729 31 3 C 1S -0.02051 0.00002 0.00001 -0.01368 0.00000 32 2S -0.25748 0.00030 0.00015 -0.50093 0.00003 33 2PX 0.01060 0.00004 0.00002 -0.05870 0.00001 34 2PY 0.00001 0.12963 -0.07804 0.00000 0.03019 35 2PZ -0.00841 0.00000 0.00000 -0.06042 0.00000 36 3S 1.17339 -0.00101 -0.00048 1.30538 -0.00009 37 3PX -0.12080 -0.00023 -0.00011 0.21388 -0.00002 38 3PY -0.00005 -0.52671 -0.11482 -0.00002 0.11216 39 3PZ 0.37189 -0.00011 -0.00005 0.52322 0.00001 40 4XX 0.05040 -0.00003 -0.00001 -0.10337 0.00000 41 4YY -0.03123 0.00001 0.00001 0.01550 -0.00002 42 4ZZ -0.01185 0.00002 0.00000 0.11041 0.00002 43 4XY 0.00000 -0.01788 0.04617 0.00001 -0.11028 44 4XZ 0.05585 -0.00002 -0.00001 0.19973 0.00001 45 4YZ -0.00004 -0.39679 -0.00391 -0.00001 0.01911 46 4 C 1S 0.01671 0.04250 0.01746 -0.00361 0.00212 47 2S 0.27480 0.34587 0.34687 0.34375 -0.40569 48 2PX 0.02501 0.14964 0.04132 0.22589 -0.10192 49 2PY 0.00545 -0.02071 0.08537 -0.00964 -0.10563 50 2PZ 0.00901 -0.01047 -0.02115 0.10964 -0.00370 51 3S -0.93894 -0.86752 -0.72217 -0.43316 0.70550 52 3PX 0.00306 0.01633 -0.10902 0.01735 0.26830 53 3PY -0.26870 -0.04056 -0.37257 -0.42882 0.50642 54 3PZ 0.06505 0.10255 -0.04298 -0.29540 -0.10529 55 4XX -0.06270 0.00862 0.02434 -0.33487 0.21580 56 4YY 0.01655 0.11721 -0.06034 0.18063 0.16562 57 4ZZ 0.04701 -0.10811 0.03028 0.14216 -0.34287 58 4XY 0.10971 -0.07283 -0.02540 0.01049 0.16427 59 4XZ 0.00358 0.12920 0.03602 -0.08581 -0.11401 60 4YZ -0.05905 -0.17691 0.01728 -0.03531 -0.01728 61 5 C 1S 0.02009 0.03685 0.02708 0.01744 0.00099 62 2S -0.09922 0.50756 0.04715 0.42835 0.03744 63 2PX -0.12594 -0.11000 -0.01258 -0.22891 0.12665 64 2PY -0.04646 0.04873 -0.14816 -0.10553 0.08382 65 2PZ 0.17987 0.12395 -0.17044 -0.11425 -0.10963 66 3S -0.08600 -2.00632 -0.72313 -1.43071 0.25402 67 3PX -0.13133 -0.26996 -0.46680 0.27220 0.29607 68 3PY 0.08075 -0.52850 0.35824 -0.32269 -0.61719 69 3PZ -0.51187 0.38015 0.39673 0.10481 0.52692 70 4XX 0.03691 0.14600 0.00245 -0.29853 0.21975 71 4YY -0.14188 0.05059 0.19033 0.15232 0.08470 72 4ZZ 0.13698 -0.20628 -0.19168 0.12658 -0.28187 73 4XY 0.05916 0.03774 0.03574 -0.10899 -0.07584 74 4XZ -0.20167 -0.16432 0.06721 -0.21918 0.10761 75 4YZ -0.18931 -0.08507 0.37293 0.09132 0.01818 76 6 C 1S -0.04086 0.00000 0.00000 -0.03105 0.00000 77 2S 0.01431 -0.00010 -0.00002 -0.81647 0.00009 78 2PX 0.01670 -0.00003 -0.00001 0.08699 0.00001 79 2PY -0.00003 -0.17333 0.26827 0.00001 -0.08512 80 2PZ -0.16659 0.00004 0.00000 0.13254 -0.00001 81 3S 0.74577 0.00020 0.00008 2.05887 -0.00026 82 3PX -0.20266 0.00022 0.00009 -0.38494 -0.00002 83 3PY -0.00005 -0.28830 -0.42010 0.00000 0.36094 84 3PZ 0.30412 -0.00016 0.00000 -0.86003 0.00007 85 4XX 0.18024 -0.00002 0.00002 -0.18866 0.00002 86 4YY 0.05171 -0.00004 -0.00001 0.15501 -0.00004 87 4ZZ -0.26311 0.00006 -0.00001 0.04415 0.00002 88 4XY -0.00002 0.05639 0.00732 0.00001 -0.01598 89 4XZ -0.16526 0.00002 0.00000 0.17434 0.00001 90 4YZ -0.00002 -0.15207 0.49557 0.00001 -0.03064 91 7 H 1S 0.13448 -0.08904 -0.24479 -0.00018 0.26202 92 2S 0.06914 -0.03762 -0.12703 0.04993 0.30628 93 8 H 1S 0.05508 -0.25010 -0.09479 0.02432 -0.05419 94 2S 0.06851 0.02233 0.03131 0.12746 0.00783 95 9 H 1S 0.05562 -0.18129 -0.02085 -0.16640 -0.02956 96 2S 0.00647 -0.08073 0.00279 -0.09629 -0.05274 97 10 H 1S -0.18882 0.00009 0.00004 -0.02504 0.00000 98 2S -0.16568 0.00001 0.00000 -0.09602 0.00000 99 11 H 1S 0.00182 0.00007 0.00003 0.02693 -0.00001 100 2S 0.07317 0.00011 0.00006 -0.09071 0.00002 101 12 H 1S 0.05513 0.25003 0.09476 0.02435 0.05420 102 2S 0.06849 -0.02238 -0.03134 0.12746 -0.00782 103 13 H 1S 0.05566 0.18120 0.02083 -0.16638 0.02953 104 2S 0.00649 0.08067 -0.00281 -0.09627 0.05272 105 14 H 1S 0.13451 0.08909 0.24483 -0.00018 -0.26204 106 2S 0.06917 0.03774 0.12710 0.04992 -0.30633 107 15 H 1S -0.20277 0.00003 -0.00001 0.02014 0.00001 108 2S -0.16098 0.00008 0.00002 -0.03841 0.00000 109 16 H 1S -0.10538 -0.00006 -0.00003 -0.05215 0.00000 110 2S 0.00567 -0.00009 -0.00005 -0.02419 0.00004 111 17 C 1S -0.00713 -0.07784 -0.06895 0.01196 0.01950 112 2S -0.01165 -1.14045 -0.40992 -0.17164 0.62973 113 2PX 0.10696 0.10312 -0.02968 0.02099 -0.09485 114 2PY 0.20069 0.04085 0.03632 -0.07609 -0.03174 115 2PZ -0.12724 -0.03665 0.09417 0.00574 0.16063 116 3S -0.03766 4.13152 2.11307 0.26006 -1.25470 117 3PX 0.01617 -0.96419 -0.33844 -0.25848 -0.38510 118 3PY -0.16678 0.74592 0.19528 0.08937 -0.24275 119 3PZ 0.24285 0.23594 -0.05105 0.03193 -0.65177 120 4XX 0.07051 -0.07783 -0.02666 -0.10099 -0.18946 121 4YY -0.38427 0.00654 0.07529 0.14040 0.02346 122 4ZZ 0.29322 0.08390 -0.09326 -0.00745 0.14008 123 4XY -0.03058 -0.06273 0.06986 0.02428 -0.27575 124 4XZ -0.18966 -0.02541 0.21617 -0.12401 0.15852 125 4YZ -0.18019 -0.13836 -0.05063 -0.02090 -0.08025 126 18 C 1S -0.00711 0.07784 0.06895 0.01197 -0.01951 127 2S -0.01134 1.14043 0.40991 -0.17162 -0.62973 128 2PX 0.10692 -0.10311 0.02971 0.02099 0.09484 129 2PY -0.20068 0.04090 0.03631 0.07608 -0.03176 130 2PZ -0.12722 0.03673 -0.09415 0.00573 -0.16064 131 3S -0.03877 -4.13131 -2.11304 0.25990 1.25482 132 3PX 0.01639 0.96411 0.33844 -0.25836 0.38506 133 3PY 0.16697 0.74591 0.19528 -0.08933 -0.24277 134 3PZ 0.24275 -0.23603 0.05107 0.03195 0.65179 135 4XX 0.07055 0.07785 0.02672 -0.10094 0.18947 136 4YY -0.38428 -0.00645 -0.07530 0.14039 -0.02349 137 4ZZ 0.29319 -0.08400 0.09322 -0.00748 -0.14006 138 4XY 0.03052 -0.06280 0.06986 -0.02430 -0.27579 139 4XZ -0.18964 0.02550 -0.21617 -0.12405 -0.15847 140 4YZ 0.18017 -0.13829 -0.05054 0.02087 -0.08027 141 19 H 1S -0.06205 -0.13647 -0.15430 0.12810 0.19738 142 2S 0.00504 -0.01353 -0.02185 0.03852 0.29247 143 20 H 1S 0.05114 -0.37661 -0.30740 0.05091 -0.09212 144 2S 0.07614 -0.39840 -0.20418 -0.08553 -0.13077 145 21 H 1S 0.05123 0.37658 0.30742 0.05095 0.09206 146 2S 0.07623 0.39824 0.20415 -0.08548 0.13076 147 22 H 1S -0.06201 0.13646 0.15428 0.12810 -0.19741 148 2S 0.00507 0.01359 0.02186 0.03845 -0.29248 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.96677 1.99198 2.00149 2.02153 2.05719 1 1 C 1S 0.00654 0.00579 -0.00370 0.00064 0.02902 2 2S -0.06313 0.23139 -0.14344 0.21651 0.25780 3 2PX -0.11019 -0.02051 0.01012 0.01329 -0.20064 4 2PY 0.05452 -0.02531 0.03603 -0.13714 0.00406 5 2PZ 0.03448 -0.13868 0.04529 0.07218 0.06328 6 3S -0.06158 -0.57806 0.42148 -0.31659 -1.13658 7 3PX 0.26104 0.03392 -0.23517 0.27460 0.24042 8 3PY 0.18850 0.51978 -0.35495 0.12840 0.28602 9 3PZ -0.13370 0.33148 -0.40476 0.12141 0.24756 10 4XX 0.03732 0.09741 -0.09363 0.21916 -0.06744 11 4YY 0.06397 0.09865 0.01025 -0.12192 0.02754 12 4ZZ -0.08697 -0.23442 0.10911 -0.13609 0.04027 13 4XY -0.16520 -0.08745 -0.19233 -0.00708 -0.17164 14 4XZ -0.04621 0.03800 0.16619 -0.15914 -0.13405 15 4YZ 0.09875 -0.02353 0.07580 0.05592 0.01088 16 2 C 1S 0.03898 0.04003 0.01892 -0.00302 -0.00411 17 2S 0.63492 0.22399 -0.11183 -0.28536 0.48743 18 2PX 0.07329 0.05916 0.01941 -0.03770 0.08654 19 2PY -0.06791 0.07734 0.06848 0.04080 -0.12771 20 2PZ 0.01650 0.06917 0.08912 0.00977 -0.08695 21 3S -1.75127 -1.22211 -0.34389 0.63976 -0.31591 22 3PX -0.03635 0.20995 -0.24349 0.29498 -0.13109 23 3PY 0.57708 0.25997 -0.13966 -0.02936 0.20521 24 3PZ 0.22498 -0.35773 0.05514 -0.40007 0.56930 25 4XX 0.18534 -0.00798 0.01356 0.02101 0.00415 26 4YY -0.01612 0.16352 0.10383 0.05559 -0.04058 27 4ZZ -0.18276 -0.15847 -0.09662 -0.06161 -0.00640 28 4XY 0.10024 -0.12978 0.27015 -0.01066 -0.00756 29 4XZ -0.20029 0.16321 0.03139 0.17931 -0.31064 30 4YZ -0.06367 0.20948 0.24265 0.05390 -0.23375 31 3 C 1S -0.06390 -0.02927 0.03336 0.02045 0.00000 32 2S -0.65009 -0.83593 -0.30830 -0.04276 0.00011 33 2PX -0.01774 -0.09382 -0.12461 -0.01416 0.00000 34 2PY -0.00001 0.00000 0.00001 0.00001 0.20238 35 2PZ 0.05131 -0.10623 -0.06163 -0.10434 0.00002 36 3S 2.91210 2.02648 -0.05394 -0.54634 -0.00040 37 3PX 0.55470 0.25932 0.30650 -0.14466 -0.00032 38 3PY -0.00004 -0.00005 0.00007 -0.00003 0.16188 39 3PZ 0.04350 0.86287 0.01758 0.47042 -0.00008 40 4XX 0.16452 -0.10230 -0.11590 -0.17951 0.00013 41 4YY -0.11996 0.16171 0.47752 -0.03192 -0.00006 42 4ZZ -0.02033 -0.03774 -0.31963 0.22801 -0.00008 43 4XY 0.00000 0.00003 0.00000 0.00001 0.06132 44 4XZ -0.16279 0.36262 0.11523 0.38012 -0.00007 45 4YZ -0.00001 -0.00005 0.00001 -0.00004 -0.46069 46 4 C 1S 0.03899 0.04004 0.01891 -0.00301 0.00409 47 2S 0.63504 0.22412 -0.11204 -0.28533 -0.48755 48 2PX 0.07328 0.05917 0.01941 -0.03772 -0.08658 49 2PY 0.06792 -0.07733 -0.06850 -0.04080 -0.12765 50 2PZ 0.01650 0.06918 0.08913 0.00978 0.08697 51 3S -1.75170 -1.22257 -0.34322 0.63945 0.31684 52 3PX -0.03645 0.20986 -0.24335 0.29495 0.13140 53 3PY -0.57716 -0.26010 0.13984 0.02930 0.20550 54 3PZ 0.22494 -0.35776 0.05509 -0.40012 -0.56924 55 4XX 0.18534 -0.00799 0.01357 0.02102 -0.00421 56 4YY -0.01612 0.16349 0.10387 0.05559 0.04052 57 4ZZ -0.18277 -0.15843 -0.09666 -0.06162 0.00654 58 4XY -0.10025 0.12979 -0.27014 0.01066 -0.00723 59 4XZ -0.20026 0.16325 0.03136 0.17936 0.31056 60 4YZ 0.06366 -0.20953 -0.24264 -0.05395 -0.23395 61 5 C 1S 0.00653 0.00579 -0.00369 0.00062 -0.02902 62 2S -0.06330 0.23126 -0.14323 0.21629 -0.25772 63 2PX -0.11019 -0.02052 0.01014 0.01331 0.20061 64 2PY -0.05455 0.02527 -0.03598 0.13712 0.00404 65 2PZ 0.03448 -0.13867 0.04527 0.07217 -0.06327 66 3S -0.06117 -0.57780 0.42103 -0.31590 1.13617 67 3PX 0.26093 0.03377 -0.23502 0.27461 -0.23999 68 3PY -0.18841 -0.51965 0.35472 -0.12824 0.28587 69 3PZ -0.13374 0.33144 -0.40462 0.12130 -0.24758 70 4XX 0.03735 0.09742 -0.09361 0.21919 0.06729 71 4YY 0.06398 0.09866 0.01022 -0.12191 -0.02749 72 4ZZ -0.08701 -0.23445 0.10911 -0.13612 -0.04019 73 4XY 0.16520 0.08745 0.19229 0.00708 -0.17150 74 4XZ -0.04623 0.03798 0.16621 -0.15914 0.13415 75 4YZ -0.09874 0.02355 -0.07583 -0.05592 0.01078 76 6 C 1S -0.04501 -0.02965 0.00805 -0.00174 0.00000 77 2S -0.69518 -0.32594 -0.26503 0.45359 0.00009 78 2PX 0.10323 0.08946 -0.00100 -0.02237 -0.00003 79 2PY 0.00001 0.00002 -0.00003 0.00001 0.03329 80 2PZ 0.17812 0.01281 0.08158 -0.16038 -0.00003 81 3S 1.49459 1.09516 0.17181 -0.45712 -0.00004 82 3PX -0.85492 -0.56635 -0.03780 -0.25194 -0.00020 83 3PY 0.00003 -0.00001 0.00002 0.00006 0.14022 84 3PZ -0.51372 -0.58059 0.20138 0.59727 0.00007 85 4XX 0.07848 -0.09547 0.03741 0.34009 -0.00012 86 4YY -0.27602 0.00594 0.15518 -0.20019 0.00002 87 4ZZ 0.22815 0.06085 -0.11963 -0.15986 0.00010 88 4XY 0.00003 0.00001 -0.00002 0.00003 -0.06725 89 4XZ -0.04404 0.10367 -0.14414 -0.20570 -0.00007 90 4YZ 0.00001 0.00002 -0.00002 -0.00001 -0.03999 91 7 H 1S -0.04242 -0.06824 0.08997 0.04519 0.10301 92 2S -0.08386 -0.19534 0.21621 -0.06793 -0.10918 93 8 H 1S 0.11698 0.34628 0.03476 0.18208 -0.21773 94 2S 0.06741 0.12964 -0.01878 0.04482 -0.13902 95 9 H 1S 0.17227 0.10103 0.25105 -0.11993 -0.00428 96 2S 0.04177 -0.02048 0.00217 -0.10640 0.16745 97 10 H 1S -0.27691 -0.09511 0.17629 0.14085 -0.00013 98 2S -0.03068 -0.10227 0.06502 -0.00488 -0.00004 99 11 H 1S -0.36967 0.15593 0.23323 0.18066 0.00010 100 2S -0.36721 -0.11154 -0.03044 0.13203 0.00000 101 12 H 1S 0.11703 0.34634 0.03472 0.18214 0.21753 102 2S 0.06744 0.12967 -0.01881 0.04486 0.13902 103 13 H 1S 0.17230 0.10106 0.25100 -0.11990 0.00433 104 2S 0.04176 -0.02049 0.00216 -0.10640 -0.16745 105 14 H 1S -0.04244 -0.06824 0.08993 0.04515 -0.10308 106 2S -0.08385 -0.19530 0.21615 -0.06792 0.10915 107 15 H 1S -0.39260 -0.07895 -0.09767 -0.25638 -0.00007 108 2S -0.12325 -0.06756 -0.09268 -0.08096 -0.00006 109 16 H 1S -0.05298 0.01601 0.07275 -0.05417 0.00015 110 2S 0.29110 0.24960 -0.07949 0.06720 0.00001 111 17 C 1S 0.01500 -0.02129 0.01509 0.01472 0.03233 112 2S 0.13316 0.22353 0.04353 -0.38988 0.58599 113 2PX -0.06041 -0.07451 -0.00730 0.02558 -0.11447 114 2PY 0.01162 0.09067 -0.00165 -0.16996 -0.03646 115 2PZ -0.00160 0.03880 0.01039 -0.04236 0.03290 116 3S -0.39509 0.30360 -0.34164 0.22495 -1.86056 117 3PX -0.20848 -0.19524 0.36367 -0.15382 1.08735 118 3PY 0.02226 -0.19386 -0.05010 0.32765 -0.35628 119 3PZ -0.16763 -0.16148 0.08061 0.15224 0.00813 120 4XX -0.12600 0.10241 -0.05877 -0.13269 0.18464 121 4YY 0.10927 -0.26118 0.14372 0.34190 -0.00106 122 4ZZ -0.00756 0.12834 -0.06955 -0.15900 -0.21417 123 4XY 0.40038 0.14015 -0.04553 0.01627 0.19619 124 4XZ -0.09306 0.18235 0.07534 -0.23875 0.11097 125 4YZ -0.04862 0.24716 -0.33148 0.09954 0.22101 126 18 C 1S 0.01500 -0.02128 0.01508 0.01471 -0.03234 127 2S 0.13320 0.22364 0.04337 -0.38994 -0.58610 128 2PX -0.06043 -0.07454 -0.00725 0.02558 0.11448 129 2PY -0.01162 -0.09066 0.00165 0.16994 -0.03639 130 2PZ -0.00158 0.03881 0.01036 -0.04235 -0.03290 131 3S -0.39513 0.30333 -0.34141 0.22539 1.86058 132 3PX -0.20847 -0.19515 0.36353 -0.15388 -1.08743 133 3PY -0.02217 0.19399 0.04996 -0.32767 -0.35635 134 3PZ -0.16773 -0.16154 0.08065 0.15240 -0.00813 135 4XX -0.12606 0.10235 -0.05875 -0.13271 -0.18471 136 4YY 0.10933 -0.26116 0.14369 0.34192 0.00111 137 4ZZ -0.00756 0.12838 -0.06953 -0.15901 0.21418 138 4XY -0.40038 -0.14017 0.04553 -0.01622 0.19626 139 4XZ -0.09305 0.18233 0.07536 -0.23877 -0.11100 140 4YZ 0.04866 -0.24717 0.33146 -0.09944 0.22101 141 19 H 1S 0.34886 0.00481 -0.06563 0.13978 -0.09957 142 2S 0.06099 0.04983 -0.11143 0.00426 -0.20338 143 20 H 1S -0.05224 -0.35781 0.22123 0.14115 0.20908 144 2S 0.02274 -0.05388 0.09355 -0.05466 0.24491 145 21 H 1S -0.05224 -0.35778 0.22119 0.14115 -0.20906 146 2S 0.02269 -0.05389 0.09353 -0.05463 -0.24488 147 22 H 1S 0.34887 0.00484 -0.06564 0.13978 0.09960 148 2S 0.06098 0.04982 -0.11137 0.00420 0.20338 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.06505 2.06925 2.11506 2.15134 2.16089 1 1 C 1S 0.04583 0.00821 -0.00221 -0.01017 -0.00983 2 2S 0.82708 0.17677 -0.03297 0.53855 0.72044 3 2PX 0.02175 -0.02465 0.04766 -0.00550 -0.02419 4 2PY -0.15892 -0.01346 -0.05513 -0.16722 -0.16513 5 2PZ 0.00025 0.02776 0.02850 -0.02682 -0.06597 6 3S -2.35441 -0.87551 0.03272 -0.80744 -0.86301 7 3PX -0.19222 0.67839 0.34319 -0.17970 -0.00537 8 3PY 0.21241 0.36474 -0.07578 1.19853 0.82778 9 3PZ -0.00491 0.08041 -0.52386 0.07712 0.49940 10 4XX 0.09575 -0.13450 0.14444 -0.10103 -0.19951 11 4YY -0.36631 0.02518 -0.17525 0.08567 0.18257 12 4ZZ 0.19336 0.07325 0.00662 -0.09224 -0.08530 13 4XY 0.02767 -0.18842 -0.24198 0.19000 0.22124 14 4XZ 0.02647 0.11158 0.17525 0.07014 0.20018 15 4YZ -0.11945 0.15506 -0.01052 0.27742 0.17075 16 2 C 1S -0.01887 -0.02979 0.00945 -0.00734 -0.01059 17 2S -0.58753 -0.26844 0.03696 0.09873 0.13171 18 2PX -0.03188 -0.04474 -0.04886 0.09843 0.10912 19 2PY 0.09613 -0.06418 -0.04640 0.01518 -0.02320 20 2PZ 0.00603 0.03023 -0.04401 0.05665 0.02019 21 3S 1.34357 1.62637 -0.25205 -0.05241 0.34060 22 3PX 0.28897 0.52994 0.03462 -0.29692 -0.27314 23 3PY -0.20293 -0.51376 -0.02635 -0.38233 -0.13349 24 3PZ 0.20377 -0.06859 0.82473 -0.01038 -0.06655 25 4XX 0.04595 -0.04225 0.21401 -0.06782 -0.19635 26 4YY 0.02754 -0.04727 -0.23166 0.13469 -0.06443 27 4ZZ -0.02001 0.11880 -0.02327 -0.11764 0.24332 28 4XY 0.12275 -0.44154 0.19096 -0.01732 0.15868 29 4XZ -0.09194 -0.05537 0.05036 -0.18476 -0.06559 30 4YZ 0.00309 0.31106 0.17551 0.10001 -0.05996 31 3 C 1S -0.00001 0.02679 0.00000 -0.01079 0.00000 32 2S -0.00018 0.39376 -0.00003 -0.22816 -0.00008 33 2PX 0.00000 0.00643 -0.00001 -0.09994 -0.00005 34 2PY -0.11689 -0.00016 -0.09745 0.00000 0.01535 35 2PZ -0.00001 0.03039 0.00000 -0.01180 -0.00001 36 3S 0.00078 -1.56964 0.00009 0.01969 -0.00020 37 3PX 0.00068 -1.07884 0.00007 0.52685 0.00023 38 3PY 0.02573 -0.00002 0.59313 0.00015 -0.37009 39 3PZ 0.00002 -0.11663 0.00001 -0.38333 -0.00028 40 4XX -0.00019 0.27593 0.00001 -0.06496 -0.00003 41 4YY 0.00008 -0.10121 -0.00003 0.05781 0.00007 42 4ZZ 0.00011 -0.18832 0.00002 -0.02794 -0.00005 43 4XY 0.27577 0.00017 0.42412 -0.00003 0.08208 44 4XZ 0.00003 -0.06000 -0.00001 -0.10227 -0.00006 45 4YZ 0.01433 0.00016 -0.28997 0.00006 -0.11596 46 4 C 1S 0.01890 -0.02976 -0.00945 -0.00735 0.01058 47 2S 0.58782 -0.26727 -0.03694 0.09884 -0.13170 48 2PX 0.03193 -0.04463 0.04886 0.09853 -0.10904 49 2PY 0.09604 0.06441 -0.04641 -0.01516 -0.02322 50 2PZ -0.00608 0.03015 0.04401 0.05667 -0.02015 51 3S -1.34558 1.62427 0.25196 -0.05209 -0.34049 52 3PX -0.28978 0.52950 -0.03462 -0.29713 0.27278 53 3PY -0.20352 0.51332 -0.02641 0.38247 -0.13295 54 3PZ -0.20364 -0.06850 -0.82472 -0.01045 0.06665 55 4XX -0.04591 -0.04226 -0.21399 -0.06799 0.19635 56 4YY -0.02750 -0.04736 0.23166 0.13462 0.06455 57 4ZZ 0.01989 0.11879 0.02325 -0.11742 -0.24347 58 4XY 0.12211 0.44174 0.19096 0.01719 0.15862 59 4XZ 0.09200 -0.05549 -0.05036 -0.18481 0.06540 60 4YZ 0.00351 -0.31087 0.17553 -0.09997 -0.06009 61 5 C 1S -0.04584 0.00817 0.00221 -0.01018 0.00983 62 2S -0.82740 0.17577 0.03299 0.53913 -0.72005 63 2PX -0.02171 -0.02483 -0.04767 -0.00551 0.02420 64 2PY -0.15896 0.01323 -0.05511 0.16736 -0.16498 65 2PZ -0.00028 0.02781 -0.02849 -0.02688 0.06597 66 3S 2.35575 -0.87304 -0.03267 -0.80802 0.86247 67 3PX 0.19116 0.67884 -0.34317 -0.17969 0.00512 68 3PY 0.21308 -0.36469 -0.07576 -1.19919 0.82673 69 3PZ 0.00473 0.08067 0.52387 0.07753 -0.49934 70 4XX -0.09561 -0.13465 -0.14444 -0.10123 0.19944 71 4YY 0.36626 0.02570 0.17526 0.08584 -0.18255 72 4ZZ -0.19339 0.07298 -0.00664 -0.09230 0.08528 73 4XY 0.02742 0.18860 -0.24198 -0.19017 0.22100 74 4XZ -0.02661 0.11141 -0.17526 0.07032 -0.20011 75 4YZ -0.11922 -0.15523 -0.01052 -0.27759 0.17053 76 6 C 1S 0.00000 0.00419 0.00000 -0.04873 -0.00002 77 2S -0.00014 0.24690 0.00001 -0.12805 0.00004 78 2PX 0.00005 -0.07828 0.00000 -0.02787 -0.00001 79 2PY 0.05824 0.00003 -0.02432 -0.00006 0.14595 80 2PZ 0.00007 -0.09912 0.00000 -0.11475 -0.00007 81 3S -0.00021 0.09381 -0.00001 1.97751 0.00066 82 3PX 0.00053 -0.60902 0.00001 0.24800 0.00023 83 3PY 0.48427 0.00032 0.23150 0.00009 -0.20315 84 3PZ -0.00003 0.10834 0.00001 -0.61417 -0.00022 85 4XX 0.00017 -0.26533 0.00001 0.37005 0.00016 86 4YY 0.00010 -0.08693 0.00000 -0.51811 -0.00022 87 4ZZ -0.00026 0.33427 -0.00001 0.14599 0.00004 88 4XY 0.39797 0.00030 -0.52982 -0.00001 0.03611 89 4XZ 0.00013 -0.18361 0.00001 0.15379 0.00014 90 4YZ 0.00640 0.00004 0.15044 -0.00012 0.26542 91 7 H 1S 0.42825 -0.10053 0.16813 -0.35706 -0.33744 92 2S 0.10540 -0.08410 -0.01264 -0.24724 -0.13074 93 8 H 1S -0.15928 -0.21823 -0.14592 -0.06693 -0.15217 94 2S -0.17950 0.02322 -0.20249 0.00597 -0.03162 95 9 H 1S -0.04315 0.05792 0.37895 0.09577 -0.06983 96 2S -0.04203 -0.03285 0.09908 0.02187 0.02601 97 10 H 1S 0.00023 -0.29914 0.00001 0.12553 0.00008 98 2S 0.00010 -0.15055 0.00001 0.13158 0.00007 99 11 H 1S -0.00022 0.36064 -0.00002 -0.15339 -0.00005 100 2S -0.00002 0.07091 0.00000 -0.21584 -0.00013 101 12 H 1S 0.15951 -0.21814 0.14594 -0.06707 0.15207 102 2S 0.17945 0.02338 0.20249 0.00595 0.03158 103 13 H 1S 0.04307 0.05797 -0.37896 0.09572 0.06998 104 2S 0.04208 -0.03267 -0.09908 0.02190 -0.02594 105 14 H 1S -0.42807 -0.10106 -0.16814 -0.35738 0.33713 106 2S -0.10521 -0.08435 0.01262 -0.24735 0.13053 107 15 H 1S 0.00023 -0.25777 -0.00001 -0.11558 0.00003 108 2S 0.00011 -0.15685 0.00001 0.04055 0.00002 109 16 H 1S -0.00023 0.34397 -0.00002 -0.46549 -0.00023 110 2S -0.00008 0.06757 0.00000 -0.10840 -0.00007 111 17 C 1S 0.00698 -0.00490 -0.00330 -0.01146 0.04192 112 2S -0.04503 -0.17257 0.04276 0.22147 0.25852 113 2PX 0.11213 0.01402 -0.05933 -0.03806 0.03410 114 2PY -0.07798 -0.11563 0.03399 0.02117 0.02731 115 2PZ -0.02423 0.01460 0.01772 0.13582 -0.09813 116 3S -0.49689 0.12056 0.36707 0.23293 -1.80896 117 3PX -0.38105 -0.20649 0.13901 0.04732 0.02905 118 3PY 0.35995 0.26141 -0.05821 0.05366 -0.47935 119 3PZ -0.34081 0.03281 0.28391 0.08587 -0.01475 120 4XX 0.10413 -0.13765 -0.12967 0.26405 -0.15312 121 4YY -0.02414 0.13794 0.04969 -0.08278 -0.04899 122 4ZZ -0.06002 -0.01588 0.06696 -0.24914 0.18258 123 4XY -0.24639 -0.01034 0.00806 -0.23010 0.15994 124 4XZ -0.14496 -0.04887 -0.07579 -0.04825 -0.31547 125 4YZ 0.28923 0.03130 -0.12266 -0.00983 0.08068 126 18 C 1S -0.00698 -0.00489 0.00330 -0.01143 -0.04193 127 2S 0.04525 -0.17210 -0.04276 0.22166 -0.25837 128 2PX -0.11213 0.01378 0.05933 -0.03804 -0.03412 129 2PY -0.07814 0.11555 0.03400 -0.02121 0.02729 130 2PZ 0.02420 0.01465 -0.01772 0.13573 0.09823 131 3S 0.49675 0.11993 -0.36710 0.23158 1.80922 132 3PX 0.38140 -0.20505 -0.13899 0.04726 -0.02906 133 3PY 0.36032 -0.26065 -0.05821 -0.05330 -0.47941 134 3PZ 0.34081 0.03332 -0.28393 0.08595 0.01489 135 4XX -0.10398 -0.13764 0.12966 0.26394 0.15330 136 4YY 0.02395 0.13797 -0.04967 -0.08284 0.04888 137 4ZZ 0.06008 -0.01597 -0.06698 -0.24899 -0.18270 138 4XY -0.24636 0.00987 0.00804 0.22994 0.16014 139 4XZ 0.14509 -0.04857 0.07577 -0.04849 0.31544 140 4YZ 0.28933 -0.03107 -0.12269 0.00981 0.08067 141 19 H 1S 0.02950 0.08004 0.01244 -0.24697 0.33786 142 2S 0.27908 0.05688 -0.10046 0.01561 0.01576 143 20 H 1S -0.02535 -0.00193 0.10491 0.16832 0.13105 144 2S -0.02931 -0.00789 -0.00591 -0.05267 0.07598 145 21 H 1S 0.02537 -0.00174 -0.10490 0.16844 -0.13090 146 2S 0.02933 -0.00764 0.00590 -0.05260 -0.07599 147 22 H 1S -0.02968 0.07989 -0.01242 -0.24667 -0.33806 148 2S -0.27915 0.05629 0.10046 0.01564 -0.01575 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.20279 2.23888 2.25269 2.26739 2.32375 1 1 C 1S -0.06330 0.08840 0.03355 0.12197 0.00407 2 2S 0.04173 0.99027 0.02574 0.97010 0.13186 3 2PX -0.08442 -0.00709 -0.04996 0.01569 0.03043 4 2PY -0.06027 -0.14004 0.09859 -0.07916 -0.02393 5 2PZ -0.04668 -0.00683 -0.06172 0.06753 -0.00863 6 3S 1.51400 -3.44608 -0.85644 -4.23477 -0.57002 7 3PX 0.12081 0.38790 0.24753 0.45320 0.18712 8 3PY -0.65753 1.48675 0.16811 1.77113 -0.43087 9 3PZ -0.36917 1.35549 0.13327 0.50581 0.32242 10 4XX -0.03721 0.02190 0.04219 -0.20402 0.06385 11 4YY 0.11568 0.15627 0.11775 0.10317 -0.02549 12 4ZZ -0.16157 -0.22003 -0.12876 0.11077 -0.09347 13 4XY -0.16395 0.10464 -0.09296 0.17890 -0.14750 14 4XZ 0.01354 -0.04538 0.05192 0.12719 -0.20996 15 4YZ 0.02790 0.01755 -0.01100 0.04692 -0.35593 16 2 C 1S 0.01904 -0.04288 0.01535 -0.05683 -0.02337 17 2S 0.27368 -0.19212 0.22890 -0.30701 -0.09402 18 2PX -0.03587 0.15620 0.03650 0.16503 -0.05561 19 2PY -0.01454 -0.03457 -0.02051 -0.01571 -0.08669 20 2PZ 0.01142 -0.04361 0.02206 0.03878 -0.02926 21 3S -1.09222 1.95451 -0.69641 2.08139 0.79171 22 3PX -0.28942 0.43311 0.37955 0.62596 0.42102 23 3PY 0.62737 -0.46208 0.64880 -0.83544 -0.06186 24 3PZ -0.02725 -0.21503 -0.34626 0.43602 -0.08161 25 4XX -0.31391 0.19147 0.05817 0.26892 0.10193 26 4YY -0.06796 0.15261 0.04973 -0.30250 -0.11086 27 4ZZ 0.38257 -0.37628 -0.13562 -0.01410 -0.02089 28 4XY 0.04575 -0.01636 -0.14514 -0.14504 0.09288 29 4XZ -0.05022 0.03030 0.22889 -0.04863 -0.10710 30 4YZ -0.13626 -0.23125 -0.17741 0.40022 0.19232 31 3 C 1S -0.02418 0.00001 -0.04470 0.00000 0.02267 32 2S -0.14997 0.00010 -0.40170 0.00000 0.06725 33 2PX 0.00555 -0.00001 0.00414 -0.00001 -0.02899 34 2PY 0.00000 -0.00437 0.00000 -0.14867 0.00001 35 2PZ 0.02889 0.00001 -0.04489 0.00000 -0.01867 36 3S 1.20115 -0.00048 1.67168 0.00000 -0.50127 37 3PX 0.28023 -0.00011 0.36404 -0.00003 -0.74964 38 3PY -0.00001 -0.62418 -0.00018 -0.27127 0.00004 39 3PZ 0.45918 -0.00021 0.70309 0.00001 0.12792 40 4XX 0.09577 0.00006 -0.13032 0.00002 0.66691 41 4YY -0.19563 0.00003 -0.11347 0.00000 -0.25990 42 4ZZ 0.11916 -0.00009 0.25898 -0.00002 -0.36491 43 4XY -0.00001 0.09304 0.00005 -0.18583 0.00000 44 4XZ 0.11371 0.00000 -0.05518 0.00000 0.17957 45 4YZ 0.00001 -0.31143 -0.00008 -0.01992 0.00000 46 4 C 1S 0.01904 0.04288 0.01537 0.05683 -0.02338 47 2S 0.27364 0.19195 0.22894 0.30701 -0.09405 48 2PX -0.03587 -0.15624 0.03641 -0.16504 -0.05559 49 2PY 0.01454 -0.03457 0.02049 -0.01569 0.08670 50 2PZ 0.01141 0.04360 0.02208 -0.03878 -0.02926 51 3S -1.09205 -1.95410 -0.69732 -2.08138 0.79203 52 3PX -0.28935 -0.43337 0.37940 -0.62599 0.42112 53 3PY -0.62734 -0.46169 -0.64905 -0.83543 0.06197 54 3PZ -0.02721 0.21525 -0.34613 -0.43599 -0.08155 55 4XX -0.31385 -0.19151 0.05811 -0.26894 0.10194 56 4YY -0.06794 -0.15264 0.04965 0.30252 -0.11089 57 4ZZ 0.38249 0.37638 -0.13546 0.01410 -0.02089 58 4XY -0.04571 -0.01648 0.14518 -0.14502 -0.09287 59 4XZ -0.05020 -0.03047 0.22889 0.04863 -0.10713 60 4YZ 0.13627 -0.23135 0.17725 0.40019 -0.19236 61 5 C 1S -0.06329 -0.08843 0.03351 -0.12198 0.00408 62 2S 0.04171 -0.99034 0.02510 -0.97013 0.13200 63 2PX -0.08442 0.00711 -0.04995 -0.01570 0.03043 64 2PY 0.06025 -0.13997 -0.09869 -0.07916 0.02395 65 2PZ -0.04667 0.00688 -0.06172 -0.06752 -0.00862 66 3S 1.51374 3.44690 -0.85444 4.23487 -0.57049 67 3PX 0.12090 -0.38796 0.24744 -0.45312 0.18728 68 3PY 0.65751 1.48699 -0.16720 1.77124 0.43064 69 3PZ -0.36917 -1.35564 0.13245 -0.50585 0.32250 70 4XX -0.03716 -0.02193 0.04219 0.20403 0.06383 71 4YY 0.11564 -0.15635 0.11765 -0.10318 -0.02546 72 4ZZ -0.16156 0.22012 -0.12862 -0.11077 -0.09348 73 4XY 0.16400 0.10459 0.09308 0.17890 0.14749 74 4XZ 0.01349 0.04535 0.05190 -0.12721 -0.20995 75 4YZ -0.02788 0.01756 0.01100 0.04696 0.35592 76 6 C 1S 0.01093 0.00001 -0.02636 0.00000 0.03683 77 2S -0.09773 0.00020 -0.55836 0.00000 -0.27111 78 2PX 0.03871 0.00000 0.02900 0.00001 0.04274 79 2PY 0.00000 0.25979 0.00008 0.24314 -0.00002 80 2PZ 0.13724 -0.00002 0.07482 0.00001 0.13787 81 3S -0.76219 -0.00059 1.25511 -0.00011 -0.37964 82 3PX -0.47388 0.00025 -0.96164 -0.00001 0.22256 83 3PY -0.00002 -0.05114 -0.00001 0.78460 -0.00002 84 3PZ 0.71925 0.00027 -0.51255 0.00005 0.19128 85 4XX 0.35580 0.00013 -0.43615 0.00000 0.24454 86 4YY -0.04566 -0.00006 0.23281 0.00001 -0.02656 87 4ZZ -0.26496 -0.00008 0.25279 0.00000 -0.05945 88 4XY -0.00001 -0.03721 0.00002 -0.02711 0.00000 89 4XZ -0.54418 0.00002 -0.20803 -0.00002 0.16648 90 4YZ 0.00004 0.00785 0.00003 -0.33338 0.00000 91 7 H 1S -0.02066 -0.13417 0.02306 -0.06851 0.30074 92 2S 0.12388 -0.39347 -0.06354 -0.32707 0.03882 93 8 H 1S -0.05265 0.10925 0.34761 -0.34940 -0.09956 94 2S 0.04653 -0.13389 0.09234 -0.09189 0.05674 95 9 H 1S -0.12542 -0.24333 -0.19443 0.28684 0.08447 96 2S -0.05990 0.05628 -0.12145 0.10993 -0.04678 97 10 H 1S -0.12415 0.00000 -0.01949 -0.00002 -0.49239 98 2S -0.01169 0.00000 0.02834 0.00000 -0.08069 99 11 H 1S -0.07941 0.00009 -0.28669 0.00001 0.39531 100 2S 0.13362 -0.00007 0.20527 0.00001 0.02568 101 12 H 1S -0.05262 -0.10947 0.34756 0.34938 -0.09962 102 2S 0.04651 0.13384 0.09243 0.09190 0.05673 103 13 H 1S -0.12542 0.24345 -0.19429 -0.28683 0.08451 104 2S -0.05989 -0.05622 -0.12148 -0.10993 -0.04675 105 14 H 1S -0.02059 0.13417 0.02316 0.06854 0.30072 106 2S 0.12387 0.39354 -0.06332 0.32709 0.03876 107 15 H 1S -0.43967 0.00007 -0.33159 0.00000 0.13163 108 2S -0.09212 0.00001 -0.07656 -0.00002 -0.07114 109 16 H 1S 0.12878 -0.00009 0.42039 0.00002 -0.17200 110 2S 0.12727 -0.00003 0.10978 0.00000 -0.10162 111 17 C 1S 0.01005 0.06414 -0.00737 0.06264 -0.00533 112 2S 0.21332 0.44578 0.10344 0.22095 -0.15597 113 2PX 0.00934 0.11812 -0.03927 0.12334 0.05286 114 2PY 0.03994 -0.06602 0.01389 -0.08507 -0.00119 115 2PZ -0.03780 -0.11008 0.08350 -0.13811 0.00313 116 3S -0.73476 -3.34555 0.15522 -2.76193 0.36434 117 3PX 0.34772 0.51827 0.15608 0.30009 -0.10744 118 3PY -0.04782 -0.52003 -0.07790 -0.74200 -0.11595 119 3PZ -0.31531 -0.67973 0.13797 -0.84486 0.01880 120 4XX 0.08576 -0.13648 0.34043 0.11016 0.31300 121 4YY 0.02283 -0.11908 -0.04970 -0.16620 -0.01706 122 4ZZ -0.12934 0.25240 -0.32529 0.12595 -0.26561 123 4XY 0.01269 -0.34099 -0.13111 0.11161 -0.09229 124 4XZ 0.37020 0.24611 -0.20638 0.33932 -0.07393 125 4YZ 0.00493 -0.17372 -0.23496 0.11983 -0.02900 126 18 C 1S 0.01004 -0.06414 -0.00742 -0.06264 -0.00533 127 2S 0.21332 -0.44582 0.10310 -0.22096 -0.15596 128 2PX 0.00935 -0.11811 -0.03934 -0.12335 0.05288 129 2PY -0.03992 -0.06601 -0.01393 -0.08506 0.00119 130 2PZ -0.03779 0.11001 0.08356 0.13810 0.00311 131 3S -0.73475 3.34534 0.15754 2.76193 0.36407 132 3PX 0.34776 -0.51833 0.15571 -0.30017 -0.10739 133 3PY 0.04774 -0.52005 0.07743 -0.74199 0.11603 134 3PZ -0.31535 0.67963 0.13851 0.84485 0.01880 135 4XX 0.08574 0.13628 0.34057 -0.11006 0.31305 136 4YY 0.02283 0.11916 -0.04964 0.16615 -0.01710 137 4ZZ -0.12931 -0.25226 -0.32548 -0.12600 -0.26561 138 4XY -0.01268 -0.34103 0.13089 0.11166 0.09231 139 4XZ 0.37031 -0.24597 -0.20641 -0.33928 -0.07388 140 4YZ -0.00495 -0.17381 0.23490 0.11990 0.02902 141 19 H 1S -0.09811 0.12142 -0.27152 0.14236 -0.19808 142 2S -0.01098 0.14889 -0.02495 0.09776 0.04833 143 20 H 1S -0.05178 0.09094 0.33760 -0.14026 0.09536 144 2S 0.04314 0.13240 -0.10082 -0.03240 -0.09730 145 21 H 1S -0.05180 -0.09110 0.33753 0.14027 0.09539 146 2S 0.04313 -0.13230 -0.10084 0.03242 -0.09729 147 22 H 1S -0.09817 -0.12130 -0.27164 -0.14240 -0.19810 148 2S -0.01093 -0.14890 -0.02500 -0.09776 0.04834 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.37895 2.40977 2.42932 2.43266 2.44623 1 1 C 1S 0.02363 0.06452 0.03564 -0.00377 -0.00556 2 2S 0.07177 0.51404 0.66713 0.00030 -0.29152 3 2PX -0.06800 0.04751 0.02189 -0.05657 0.02012 4 2PY 0.06889 -0.03264 -0.12422 0.00012 0.00124 5 2PZ -0.06242 0.00480 -0.09693 0.01200 0.03774 6 3S -0.56000 -2.25192 -1.54716 0.16042 0.86162 7 3PX -0.19379 -0.06619 1.22254 -0.08768 -0.32949 8 3PY 0.56178 0.76754 0.76184 -0.00334 -0.10828 9 3PZ -0.33481 0.14355 0.34283 0.15264 -0.19863 10 4XX 0.10074 -0.18334 -0.24911 0.10280 0.12596 11 4YY -0.15504 -0.12666 0.08112 -0.19183 0.03841 12 4ZZ 0.07514 0.29818 0.06219 0.08733 -0.06242 13 4XY 0.02016 -0.06743 -0.30233 0.27049 -0.05000 14 4XZ 0.23528 0.25039 -0.04651 -0.06974 -0.06153 15 4YZ 0.19625 0.00421 0.16082 -0.22778 -0.21482 16 2 C 1S 0.05635 -0.02744 -0.06730 0.03166 0.01277 17 2S 0.36759 -0.26331 -0.39014 -0.06651 -0.01712 18 2PX 0.04517 0.07571 0.08950 0.01101 -0.03002 19 2PY 0.09058 0.00132 -0.02869 0.11139 0.01093 20 2PZ 0.09609 -0.00078 -0.01962 0.05702 -0.00842 21 3S -2.02558 1.22844 2.33639 -0.56842 -0.41983 22 3PX -0.22023 0.21814 0.64946 -0.04160 -0.44923 23 3PY 0.95318 -0.28139 -0.79651 0.29589 -0.21581 24 3PZ 0.22802 -0.24284 0.10106 0.04778 0.25302 25 4XX 0.10791 -0.04528 -0.01213 0.07805 0.09946 26 4YY -0.49934 0.23444 0.08625 -0.01401 -0.23156 27 4ZZ 0.40844 -0.16963 -0.09621 0.03878 0.17466 28 4XY -0.00528 -0.09012 -0.28537 0.05108 -0.02864 29 4XZ -0.02135 0.51516 0.03975 -0.25500 -0.25129 30 4YZ -0.13155 -0.22908 0.19825 -0.11630 0.42916 31 3 C 1S -0.09532 0.00000 0.00002 -0.03049 0.01468 32 2S -0.49813 -0.00003 0.00010 -0.16387 -0.02573 33 2PX 0.03719 0.00000 -0.00002 0.02352 -0.02884 34 2PY 0.00000 -0.06470 -0.15711 -0.00009 0.00000 35 2PZ 0.14182 0.00000 -0.00004 0.06874 -0.02015 36 3S 3.10316 0.00012 -0.00062 0.99742 -0.27134 37 3PX 1.11927 0.00005 -0.00020 0.28604 0.51493 38 3PY -0.00002 -0.48724 -0.59184 -0.00031 0.00000 39 3PZ 0.96666 0.00002 -0.00019 0.32798 -0.37419 40 4XX -0.08621 -0.00003 0.00007 -0.11778 -0.59274 41 4YY 0.02425 0.00003 -0.00025 0.42463 -0.06970 42 4ZZ -0.00488 0.00000 0.00020 -0.33073 0.71198 43 4XY 0.00001 0.02378 -0.44210 -0.00025 0.00002 44 4XZ 0.65525 0.00000 -0.00014 0.24992 -0.15602 45 4YZ -0.00003 -0.09392 -0.14074 -0.00009 0.00000 46 4 C 1S 0.05636 0.02745 0.06726 0.03174 0.01277 47 2S 0.36757 0.26334 0.39020 -0.06608 -0.01715 48 2PX 0.04516 -0.07570 -0.08952 0.01092 -0.03002 49 2PY -0.09059 0.00130 -0.02855 -0.11143 -0.01093 50 2PZ 0.09610 0.00079 0.01956 0.05705 -0.00842 51 3S -2.02560 -1.22868 -2.33561 -0.57095 -0.41971 52 3PX -0.22028 -0.21823 -0.64940 -0.04234 -0.44920 53 3PY -0.95317 -0.28144 -0.79612 -0.29677 0.21588 54 3PZ 0.22803 0.24286 -0.10112 0.04763 0.25302 55 4XX 0.10789 0.04526 0.01203 0.07806 0.09945 56 4YY -0.49933 -0.23443 -0.08622 -0.01409 -0.23157 57 4ZZ 0.40845 0.16965 0.09616 0.03887 0.17468 58 4XY 0.00526 -0.09015 -0.28531 -0.05142 0.02864 59 4XZ -0.02135 -0.51519 -0.03944 -0.25497 -0.25131 60 4YZ 0.13157 -0.22902 0.19810 0.11659 -0.42914 61 5 C 1S 0.02363 -0.06452 -0.03564 -0.00379 -0.00555 62 2S 0.07174 -0.51407 -0.66708 -0.00035 -0.29145 63 2PX -0.06800 -0.04753 -0.02182 -0.05660 0.02012 64 2PY -0.06889 -0.03264 -0.12422 -0.00025 -0.00123 65 2PZ -0.06242 -0.00479 0.09691 0.01212 0.03774 66 3S -0.55987 2.25213 1.54674 0.16166 0.86140 67 3PX -0.19382 0.06619 -1.22242 -0.08917 -0.32948 68 3PY -0.56172 0.76752 0.76186 0.00403 0.10820 69 3PZ -0.33486 -0.14360 -0.34298 0.15232 -0.19861 70 4XX 0.10074 0.18335 0.24897 0.10304 0.12595 71 4YY -0.15506 0.12663 -0.08086 -0.19191 0.03839 72 4ZZ 0.07516 -0.29815 -0.06232 0.08729 -0.06240 73 4XY -0.02016 -0.06747 -0.30202 -0.27089 0.04999 74 4XZ 0.23528 -0.25039 0.04660 -0.06962 -0.06151 75 4YZ -0.19625 0.00422 0.16055 0.22798 0.21483 76 6 C 1S -0.06803 0.00000 0.00000 0.00331 0.02827 77 2S -0.58556 0.00003 -0.00002 -0.00731 -0.21841 78 2PX 0.04873 0.00001 0.00000 -0.00094 0.00451 79 2PY 0.00000 0.07208 0.12508 0.00006 0.00000 80 2PZ -0.02757 0.00000 -0.00003 0.04750 0.11255 81 3S 2.28959 -0.00007 0.00022 -0.21579 -0.18379 82 3PX -0.52760 -0.00006 0.00018 -0.25204 0.34020 83 3PY 0.00001 0.56144 0.01315 -0.00004 -0.00003 84 3PZ -0.98150 0.00003 -0.00003 -0.02462 0.08235 85 4XX -0.13365 -0.00004 0.00014 -0.25660 0.06150 86 4YY -0.03563 -0.00001 0.00019 -0.28086 0.07483 87 4ZZ 0.17832 0.00004 -0.00032 0.53778 0.01419 88 4XY 0.00001 -0.18278 -0.25365 -0.00015 0.00000 89 4XZ 0.39625 -0.00005 0.00039 -0.62886 -0.08894 90 4YZ -0.00001 -0.17426 0.02288 0.00005 0.00000 91 7 H 1S -0.03789 0.11907 -0.08147 0.05233 0.06279 92 2S -0.09549 -0.09739 -0.30937 -0.06847 0.00777 93 8 H 1S -0.06129 0.29114 -0.16372 -0.05725 -0.28694 94 2S 0.01393 -0.13449 -0.00331 -0.03477 0.01358 95 9 H 1S 0.10746 -0.31968 -0.03197 -0.00017 0.36818 96 2S -0.10175 0.02494 0.12992 -0.00425 0.00923 97 10 H 1S -0.05776 0.00002 -0.00002 0.01580 0.48659 98 2S 0.17091 0.00000 -0.00001 0.01787 0.03730 99 11 H 1S -0.00680 -0.00001 -0.00012 0.21207 -0.46984 100 2S -0.01441 -0.00001 0.00006 -0.10857 0.08037 101 12 H 1S -0.06130 -0.29114 0.16378 -0.05702 -0.28695 102 2S 0.01394 0.13448 0.00335 -0.03480 0.01357 103 13 H 1S 0.10745 0.31968 0.03197 -0.00018 0.36817 104 2S -0.10175 -0.02493 -0.12993 -0.00440 0.00923 105 14 H 1S -0.03788 -0.11909 0.08142 0.05243 0.06280 106 2S -0.09547 0.09737 0.30945 -0.06813 0.00776 107 15 H 1S -0.00671 -0.00004 0.00028 -0.45731 0.03414 108 2S -0.05340 -0.00001 -0.00008 0.14380 0.01850 109 16 H 1S -0.14450 0.00004 -0.00023 0.35978 -0.02969 110 2S 0.20281 0.00002 -0.00002 0.01713 -0.10264 111 17 C 1S 0.00049 0.02171 -0.04325 -0.01242 0.00203 112 2S 0.15740 0.26518 -0.23726 0.14532 0.19459 113 2PX -0.04288 0.04802 0.05380 -0.01511 -0.01833 114 2PY 0.01926 0.00648 0.10292 0.04301 0.05012 115 2PZ 0.04552 -0.04278 -0.04003 0.02452 -0.00026 116 3S -0.08981 -1.52484 0.85882 -0.00940 -0.34901 117 3PX 0.05510 -0.10434 0.01389 -0.03264 0.16162 118 3PY -0.01466 -0.24429 0.49451 -0.00718 -0.03391 119 3PZ 0.03502 -0.61884 0.66438 0.02804 -0.03646 120 4XX 0.01251 -0.01587 -0.07417 0.01379 0.04957 121 4YY -0.02105 0.03383 0.23908 -0.13454 -0.05829 122 4ZZ -0.03479 -0.07155 -0.21477 0.03760 -0.04746 123 4XY 0.00479 0.27849 -0.30991 -0.04231 0.00090 124 4XZ -0.06633 0.07289 -0.32883 -0.04999 -0.02728 125 4YZ -0.09460 0.13963 0.03450 0.08521 -0.02136 126 18 C 1S 0.00048 -0.02171 0.04326 -0.01235 0.00203 127 2S 0.15736 -0.26516 0.23708 0.14569 0.19461 128 2PX -0.04287 -0.04803 -0.05377 -0.01516 -0.01832 129 2PY -0.01926 0.00648 0.10297 -0.04288 -0.05011 130 2PZ 0.04553 0.04278 0.04001 0.02455 -0.00026 131 3S -0.08961 1.52479 -0.85872 -0.01099 -0.34920 132 3PX 0.05502 0.10433 -0.01380 -0.03265 0.16160 133 3PY 0.01461 -0.24433 0.49453 0.00789 0.03394 134 3PZ 0.03504 0.61887 -0.66438 0.02705 -0.03650 135 4XX 0.01255 0.01592 0.07413 0.01390 0.04960 136 4YY -0.02105 -0.03389 -0.23888 -0.13484 -0.05830 137 4ZZ -0.03482 0.07155 0.21470 0.03783 -0.04748 138 4XY -0.00479 0.27848 -0.30996 0.04193 -0.00090 139 4XZ -0.06633 -0.07285 0.32884 -0.04957 -0.02727 140 4YZ 0.09462 0.13965 0.03458 -0.08514 0.02140 141 19 H 1S 0.00634 0.25349 -0.13529 -0.02022 -0.01538 142 2S -0.01907 0.11941 0.09656 0.05659 -0.00363 143 20 H 1S 0.08663 -0.10811 0.24128 -0.02115 0.05690 144 2S 0.01009 0.00396 0.16028 0.03937 0.05726 145 21 H 1S 0.08663 0.10811 -0.24121 -0.02144 0.05692 146 2S 0.01007 -0.00392 -0.16036 0.03916 0.05724 147 22 H 1S 0.00632 -0.25350 0.13526 -0.02003 -0.01539 148 2S -0.01905 -0.11942 -0.09662 0.05654 -0.00359 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.48838 2.56712 2.63216 2.64712 2.66505 1 1 C 1S -0.01264 -0.02818 0.01037 -0.00267 0.04952 2 2S -0.69191 -0.16863 -0.69124 -0.00343 0.54226 3 2PX 0.15860 0.00554 -0.01879 0.05185 0.01666 4 2PY 0.13203 -0.02226 0.17758 0.09432 -0.05754 5 2PZ -0.00984 -0.02269 0.04517 -0.20213 -0.05861 6 3S 1.61887 0.98547 1.12540 -0.20532 -1.81546 7 3PX -0.30283 -0.08199 -0.11958 0.10219 0.15275 8 3PY -1.04112 -0.19955 -0.57417 0.28536 0.91279 9 3PZ -0.50425 -0.32070 -0.26389 -0.69136 0.40023 10 4XX 0.00049 -0.01728 -0.06607 0.18836 -0.10556 11 4YY 0.18204 -0.44953 0.29966 -0.34859 -0.15247 12 4ZZ -0.01660 0.48556 0.03951 0.15674 0.18272 13 4XY -0.01105 -0.25967 0.26263 0.10298 0.30299 14 4XZ -0.22292 0.04720 0.20562 -0.37110 -0.20670 15 4YZ 0.18812 -0.24217 0.32246 0.44068 -0.05670 16 2 C 1S -0.01188 0.01948 0.01397 -0.00314 -0.02631 17 2S -0.01835 0.31164 0.22016 0.03648 0.09220 18 2PX -0.06734 -0.01966 0.00894 -0.02171 0.14288 19 2PY -0.03918 -0.02548 -0.00817 -0.06227 -0.03203 20 2PZ 0.02880 0.00562 -0.00250 -0.01699 -0.01078 21 3S -0.32486 -1.23000 -0.76387 0.06617 0.65663 22 3PX 0.00812 -0.17734 -0.25268 -0.15246 0.14936 23 3PY 0.16199 0.39862 0.30278 -0.00505 -0.19042 24 3PZ -0.38899 -0.06922 0.13075 -0.10949 0.15438 25 4XX 0.20957 -0.17561 0.07987 0.02703 0.14562 26 4YY -0.01175 0.11904 -0.09196 0.01530 -0.09478 27 4ZZ -0.23685 -0.01104 -0.03198 -0.04266 -0.16738 28 4XY 0.15671 -0.03723 0.25581 0.24783 0.06828 29 4XZ 0.02121 0.21454 0.18082 0.01802 0.01179 30 4YZ 0.08350 -0.02475 -0.03050 0.20167 0.06811 31 3 C 1S 0.00000 -0.00391 0.00000 0.02905 0.00000 32 2S 0.00006 -0.47782 -0.00002 -0.12835 -0.00003 33 2PX 0.00001 -0.05537 0.00000 -0.07118 -0.00002 34 2PY -0.06139 0.00000 0.00139 0.00001 -0.04680 35 2PZ 0.00000 -0.06106 0.00000 -0.06438 -0.00001 36 3S -0.00018 1.27687 0.00010 -0.28849 -0.00002 37 3PX -0.00011 0.40279 0.00003 0.10775 0.00005 38 3PY -0.10583 -0.00002 0.21677 0.00003 -0.05210 39 3PZ -0.00001 0.32919 0.00003 -0.15028 -0.00003 40 4XX 0.00001 -0.03670 -0.00001 0.24466 0.00003 41 4YY -0.00001 -0.05793 0.00002 -0.31573 -0.00004 42 4ZZ -0.00001 0.28726 -0.00001 0.18509 0.00003 43 4XY -0.01482 -0.00002 0.19869 -0.00001 0.06612 44 4XZ -0.00002 -0.12949 -0.00001 -0.05631 -0.00001 45 4YZ -0.16996 0.00000 -0.10327 0.00002 -0.11322 46 4 C 1S 0.01187 0.01948 -0.01396 -0.00314 0.02631 47 2S 0.01835 0.31165 -0.22015 0.03647 -0.09221 48 2PX 0.06734 -0.01968 -0.00894 -0.02169 -0.14290 49 2PY -0.03917 0.02547 -0.00818 0.06228 -0.03202 50 2PZ -0.02881 0.00563 0.00250 -0.01699 0.01077 51 3S 0.32506 -1.23019 0.76371 0.06640 -0.65664 52 3PX -0.00807 -0.17741 0.25269 -0.15242 -0.14943 53 3PY 0.16207 -0.39868 0.30271 0.00513 -0.19040 54 3PZ 0.38892 -0.06925 -0.13076 -0.10950 -0.15439 55 4XX -0.20959 -0.17560 -0.07987 0.02703 -0.14561 56 4YY 0.01179 0.11904 0.09196 0.01531 0.09477 57 4ZZ 0.23682 -0.01103 0.03199 -0.04268 0.16739 58 4XY 0.15674 0.03723 0.25584 -0.24784 0.06822 59 4XZ -0.02117 0.21457 -0.18084 0.01802 -0.01180 60 4YZ 0.08353 0.02475 -0.03046 -0.20169 0.06806 61 5 C 1S 0.01264 -0.02819 -0.01037 -0.00266 -0.04952 62 2S 0.69192 -0.16878 0.69125 -0.00328 -0.54226 63 2PX -0.15859 0.00555 0.01879 0.05185 -0.01665 64 2PY 0.13203 0.02223 0.17757 -0.09431 -0.05755 65 2PZ 0.00984 -0.02268 -0.04518 -0.20214 0.05859 66 3S -1.61897 0.98580 -1.12539 -0.20583 1.81550 67 3PX 0.30284 -0.08209 0.11948 0.10218 -0.15274 68 3PY -1.04118 0.19972 -0.57415 -0.28561 0.91276 69 3PZ 0.50425 -0.32081 0.26391 -0.69127 -0.40032 70 4XX -0.00051 -0.01727 0.06610 0.18832 0.10564 71 4YY -0.18202 -0.44950 -0.29974 -0.34864 0.15241 72 4ZZ 0.01659 0.48555 -0.03948 0.15680 -0.18274 73 4XY -0.01104 0.25964 0.26264 -0.10306 0.30294 74 4XZ 0.22293 0.04725 -0.20561 -0.37115 0.20665 75 4YZ 0.18808 0.24215 0.32252 -0.44064 -0.05680 76 6 C 1S 0.00000 0.00630 0.00000 -0.08591 -0.00001 77 2S 0.00000 -0.32306 -0.00003 -0.34045 0.00003 78 2PX 0.00000 0.07146 0.00000 -0.02557 0.00001 79 2PY -0.07947 0.00001 0.02624 -0.00002 0.14238 80 2PZ 0.00000 0.14324 0.00001 -0.14156 -0.00002 81 3S 0.00007 -0.01899 0.00004 1.98526 0.00005 82 3PX -0.00002 -0.25229 0.00004 -0.25777 -0.00003 83 3PY 0.04566 0.00001 -0.03747 -0.00005 0.29665 84 3PZ -0.00002 -0.10857 -0.00005 -0.90091 -0.00002 85 4XX 0.00000 0.29344 0.00002 -0.59669 -0.00005 86 4YY 0.00000 -0.58835 -0.00004 0.34136 0.00003 87 4ZZ 0.00000 0.39682 0.00003 0.20757 0.00000 88 4XY 0.10552 -0.00001 -0.04844 0.00000 0.22050 89 4XZ 0.00000 0.13797 0.00001 -0.01043 -0.00003 90 4YZ -0.19914 0.00001 -0.27445 0.00002 -0.26433 91 7 H 1S -0.00566 0.25541 -0.27530 0.00420 0.00484 92 2S 0.29847 -0.08286 0.26870 0.08703 -0.27556 93 8 H 1S 0.14789 0.20943 0.11535 0.03975 -0.02419 94 2S 0.15189 0.04823 -0.09256 0.02011 -0.10692 95 9 H 1S 0.04086 -0.04182 0.08355 0.08709 0.08327 96 2S -0.13579 0.00941 -0.04976 -0.14681 -0.01036 97 10 H 1S -0.00001 0.00619 0.00000 -0.06238 0.00000 98 2S -0.00003 0.00246 -0.00001 0.09184 0.00002 99 11 H 1S 0.00002 -0.27315 0.00000 -0.12878 -0.00002 100 2S 0.00002 0.09424 0.00000 0.02888 -0.00001 101 12 H 1S -0.14785 0.20946 -0.11535 0.03974 0.02418 102 2S -0.15188 0.04824 0.09257 0.02010 0.10692 103 13 H 1S -0.04091 -0.04183 -0.08356 0.08710 -0.08323 104 2S 0.13580 0.00940 0.04977 -0.14681 0.01034 105 14 H 1S 0.00564 0.25538 0.27535 0.00422 -0.00486 106 2S -0.29847 -0.08278 -0.26871 0.08697 0.27558 107 15 H 1S 0.00000 -0.16274 0.00000 -0.05394 -0.00001 108 2S 0.00000 0.08578 0.00002 0.09816 -0.00001 109 16 H 1S 0.00000 -0.16152 -0.00003 0.14523 0.00004 110 2S 0.00000 0.23002 0.00000 -0.00934 0.00000 111 17 C 1S -0.07179 0.02599 -0.01060 0.04462 -0.01570 112 2S -0.33366 0.07258 -0.06816 0.12029 0.30457 113 2PX -0.02992 0.05496 -0.03884 0.07500 -0.00010 114 2PY 0.11154 0.05603 0.03527 0.05132 0.14447 115 2PZ 0.07465 -0.06374 -0.01020 -0.10144 -0.00950 116 3S 2.54949 -0.56139 0.80363 -0.75918 -0.87323 117 3PX -0.99646 0.26973 0.29570 0.25497 0.44325 118 3PY 1.00154 0.01143 0.23461 0.08624 0.04575 119 3PZ 0.13637 -0.18479 0.35410 -0.38641 -0.26905 120 4XX -0.54373 -0.00990 0.35702 0.08860 -0.23348 121 4YY 0.31149 0.05006 0.04458 0.12888 0.49479 122 4ZZ 0.17743 0.01291 -0.40635 -0.15854 -0.42035 123 4XY 0.06706 -0.12740 -0.32916 -0.10688 0.18005 124 4XZ -0.06822 0.17762 0.01630 0.34886 -0.12054 125 4YZ 0.41589 0.04544 0.12140 0.13707 -0.43377 126 18 C 1S 0.07179 0.02599 0.01060 0.04462 0.01570 127 2S 0.33361 0.07256 0.06819 0.12036 -0.30454 128 2PX 0.02995 0.05496 0.03885 0.07502 0.00011 129 2PY 0.11156 -0.05602 0.03526 -0.05135 0.14446 130 2PZ -0.07465 -0.06373 0.01021 -0.10144 0.00949 131 3S -2.54948 -0.56122 -0.80362 -0.75950 0.87316 132 3PX 0.99650 0.26964 -0.29566 0.25499 -0.44319 133 3PY 1.00141 -0.01147 0.23469 -0.08623 0.04577 134 3PZ -0.13631 -0.18478 -0.35415 -0.38653 0.26903 135 4XX 0.54374 -0.00986 -0.35706 0.08853 0.23349 136 4YY -0.31150 0.05001 -0.04454 0.12895 -0.49480 137 4ZZ -0.17741 0.01293 0.40634 -0.15856 0.42034 138 4XY 0.06694 0.12744 -0.32912 0.10685 0.18001 139 4XZ 0.06833 0.17764 -0.01634 0.34884 0.12053 140 4YZ 0.41590 -0.04549 0.12137 -0.13702 -0.43381 141 19 H 1S 0.28717 -0.04388 -0.39158 -0.03900 0.11439 142 2S 0.13676 -0.01412 -0.02755 0.01837 -0.08160 143 20 H 1S -0.42939 0.02047 0.18869 -0.03368 0.33536 144 2S -0.01278 0.01518 0.01785 -0.03049 -0.05782 145 21 H 1S 0.42939 0.02043 -0.18869 -0.03364 -0.33536 146 2S 0.01277 0.01516 -0.01788 -0.03053 0.05784 147 22 H 1S -0.28716 -0.04391 0.39156 -0.03895 -0.11440 148 2S -0.13673 -0.01409 0.02755 0.01840 0.08158 136 137 138 139 140 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.68597 2.71000 2.73211 2.79522 2.85271 1 1 C 1S 0.05505 -0.01687 0.02177 -0.00034 0.00437 2 2S 0.49869 -0.16149 0.15170 -0.12969 0.09956 3 2PX -0.15265 0.04881 0.21584 0.18252 0.03192 4 2PY 0.00407 0.01403 -0.09777 -0.04533 0.06596 5 2PZ -0.05011 -0.07972 0.03418 0.01627 -0.21081 6 3S -1.64547 0.71189 -0.62279 0.23164 -0.16384 7 3PX 0.04158 0.28567 0.87983 0.82794 0.12005 8 3PY 1.00126 -0.26728 -0.18663 -0.47503 0.52335 9 3PZ 0.25517 -0.20796 0.10383 -0.11362 -0.85332 10 4XX 0.26234 0.09158 -0.66183 -0.45675 0.23063 11 4YY -0.11278 -0.09404 0.34115 0.23715 -0.38199 12 4ZZ -0.22834 0.03360 0.29541 0.26538 0.10986 13 4XY 0.01141 -0.33868 0.06158 -0.09214 0.00042 14 4XZ 0.20740 -0.35290 -0.28441 -0.27196 -0.31941 15 4YZ 0.18211 0.09740 0.00278 -0.00601 0.52350 16 2 C 1S 0.03806 0.02563 -0.04275 0.00282 0.00309 17 2S -0.06305 -0.04171 -0.04201 0.00159 0.02191 18 2PX 0.03767 0.03133 0.21769 0.18484 -0.02100 19 2PY 0.11181 0.11037 0.02626 0.12446 -0.01007 20 2PZ 0.05656 0.05590 0.07185 0.09127 0.00601 21 3S -0.18781 -0.52250 0.87953 -0.11609 -0.08150 22 3PX 0.13830 0.20618 0.74944 0.71861 -0.07151 23 3PY 0.23827 0.21758 0.11937 0.45731 -0.04381 24 3PZ 0.21356 0.19637 0.18919 0.52627 0.02070 25 4XX -0.04830 0.11255 0.58209 0.52912 -0.06112 26 4YY -0.15536 -0.00927 -0.43044 -0.44962 0.05150 27 4ZZ 0.29152 -0.01862 -0.22396 -0.07951 0.00324 28 4XY -0.28378 -0.33717 -0.06072 -0.23426 0.00532 29 4XZ -0.20751 -0.27903 0.25782 0.06957 -0.02007 30 4YZ -0.29019 -0.30640 -0.01042 -0.29678 -0.02693 31 3 C 1S 0.00000 -0.05679 -0.02474 0.00000 0.00000 32 2S 0.00000 0.04803 -0.11924 0.00000 0.00000 33 2PX 0.00001 0.08066 -0.01398 0.00001 0.00000 34 2PY 0.23375 0.00000 0.00001 0.25291 -0.00684 35 2PZ 0.00000 0.13511 0.02248 0.00000 0.00000 36 3S 0.00001 1.06836 0.44684 0.00001 0.00003 37 3PX 0.00002 0.15045 0.24432 0.00002 0.00001 38 3PY 0.61214 -0.00001 0.00003 1.06285 -0.00573 39 3PZ -0.00001 0.21020 0.22870 -0.00002 0.00000 40 4XX 0.00001 -0.50807 -0.05492 0.00002 -0.00001 41 4YY 0.00001 0.63506 0.01444 -0.00001 0.00001 42 4ZZ -0.00001 -0.27116 0.05808 -0.00001 0.00000 43 4XY 0.31744 0.00003 0.00002 0.45811 -0.00768 44 4XZ 0.00000 0.03006 0.16446 0.00001 0.00000 45 4YZ 0.55120 -0.00002 0.00001 0.53531 -0.02824 46 4 C 1S -0.03806 0.02564 -0.04275 -0.00281 -0.00309 47 2S 0.06305 -0.04172 -0.04202 -0.00158 -0.02190 48 2PX -0.03768 0.03132 0.21768 -0.18484 0.02099 49 2PY 0.11181 -0.11037 -0.02626 0.12447 -0.01008 50 2PZ -0.05656 0.05590 0.07184 -0.09127 -0.00602 51 3S 0.18774 -0.52254 0.87953 0.11606 0.08144 52 3PX -0.13833 0.20616 0.74941 -0.71862 0.07149 53 3PY 0.23827 -0.21761 -0.11939 0.45733 -0.04382 54 3PZ -0.21357 0.19637 0.18915 -0.52628 -0.02068 55 4XX 0.04826 0.11257 0.58207 -0.52916 0.06111 56 4YY 0.15539 -0.00929 -0.43042 0.44964 -0.05149 57 4ZZ -0.29150 -0.01862 -0.22396 0.07952 -0.00323 58 4XY -0.28377 0.33716 0.06066 -0.23420 0.00532 59 4XZ 0.20748 -0.27901 0.25781 -0.06959 0.02006 60 4YZ -0.29020 0.30643 0.01039 -0.29678 -0.02692 61 5 C 1S -0.05505 -0.01687 0.02177 0.00034 -0.00437 62 2S -0.49872 -0.16154 0.15167 0.12969 -0.09957 63 2PX 0.15264 0.04880 0.21585 -0.18252 -0.03192 64 2PY 0.00406 -0.01405 0.09776 -0.04532 0.06596 65 2PZ 0.05011 -0.07972 0.03418 -0.01627 0.21080 66 3S 1.64558 0.71195 -0.62261 -0.23166 0.16391 67 3PX -0.04158 0.28566 0.87981 -0.82800 -0.12000 68 3PY 1.00127 0.26730 0.18669 -0.47501 0.52338 69 3PZ -0.25521 -0.20804 0.10383 0.11364 0.85330 70 4XX -0.26232 0.09162 -0.66183 0.45677 -0.23060 71 4YY 0.11277 -0.09406 0.34115 -0.23716 0.38199 72 4ZZ 0.22833 0.03361 0.29540 -0.26539 -0.10990 73 4XY 0.01144 0.33866 -0.06152 -0.09217 0.00048 74 4XZ -0.20738 -0.35289 -0.28440 0.27197 0.31942 75 4YZ 0.18213 -0.09743 -0.00274 -0.00601 0.52347 76 6 C 1S 0.00000 -0.00709 0.02564 0.00000 0.00000 77 2S 0.00001 0.11495 0.00102 -0.00001 0.00000 78 2PX 0.00001 -0.04186 -0.00463 0.00000 0.00001 79 2PY 0.23605 -0.00001 0.00001 -0.10915 0.29745 80 2PZ 0.00000 -0.01432 0.05910 0.00000 0.00000 81 3S -0.00003 -0.43037 -0.30879 0.00002 0.00000 82 3PX 0.00001 0.15283 -0.03766 0.00000 0.00002 83 3PY 0.57484 -0.00003 0.00004 -0.30126 0.97938 84 3PZ 0.00001 0.10945 0.32364 -0.00002 -0.00002 85 4XX -0.00001 -0.02323 0.20969 0.00000 -0.00001 86 4YY 0.00000 0.11044 -0.14639 0.00000 0.00000 87 4ZZ 0.00000 -0.15799 -0.01705 0.00000 0.00001 88 4XY -0.24951 0.00002 -0.00002 0.03149 -0.19253 89 4XZ 0.00000 0.24557 -0.20137 0.00001 -0.00001 90 4YZ -0.44060 0.00002 -0.00002 0.25424 -0.74840 91 7 H 1S -0.05156 0.10191 -0.07995 -0.01980 -0.00942 92 2S -0.34564 -0.06731 0.00252 0.03681 -0.06169 93 8 H 1S -0.14338 -0.07407 0.05488 -0.00854 0.01509 94 2S -0.02847 0.09092 -0.01048 -0.01194 0.02479 95 9 H 1S -0.10779 -0.08731 0.06708 0.01311 -0.02739 96 2S -0.04201 0.12737 -0.03173 0.01108 -0.01333 97 10 H 1S 0.00000 0.17616 0.02031 0.00000 0.00000 98 2S 0.00000 -0.10435 0.19930 0.00000 0.00000 99 11 H 1S 0.00000 0.07436 -0.03352 0.00000 0.00000 100 2S -0.00001 -0.05560 0.03954 -0.00001 0.00000 101 12 H 1S 0.14338 -0.07407 0.05488 0.00854 -0.01509 102 2S 0.02848 0.09092 -0.01047 0.01194 -0.02479 103 13 H 1S 0.10779 -0.08732 0.06708 -0.01311 0.02740 104 2S 0.04202 0.12736 -0.03173 -0.01108 0.01334 105 14 H 1S 0.05156 0.10190 -0.07994 0.01980 0.00942 106 2S 0.34564 -0.06729 0.00254 -0.03681 0.06168 107 15 H 1S 0.00000 0.20659 -0.11900 0.00000 0.00000 108 2S 0.00000 0.01046 -0.02793 0.00001 0.00000 109 16 H 1S 0.00000 -0.07278 -0.02219 -0.00001 0.00000 110 2S 0.00000 -0.02278 -0.11852 0.00000 0.00000 111 17 C 1S -0.00294 0.03785 0.00603 -0.01321 -0.00279 112 2S 0.02816 -0.05495 0.12530 -0.04942 -0.01264 113 2PX 0.06543 0.07361 -0.00855 -0.04807 -0.07136 114 2PY 0.12994 0.02683 0.04047 -0.05802 -0.15056 115 2PZ -0.09480 -0.11861 -0.02799 0.06118 0.09883 116 3S -0.48443 -0.55079 -0.22849 0.61664 -0.00311 117 3PX 0.29268 0.17872 0.15487 -0.12151 -0.35683 118 3PY 0.25900 0.02799 -0.01688 -0.03056 -0.68349 119 3PZ -0.25013 -0.27883 -0.17960 0.50841 0.36469 120 4XX -0.28488 0.15819 -0.04115 0.07882 0.16788 121 4YY 0.41846 0.15072 -0.00080 -0.19809 -0.47792 122 4ZZ -0.14357 -0.18853 -0.02209 0.10512 0.31353 123 4XY -0.07221 -0.04392 -0.06163 0.00916 0.09555 124 4XZ 0.15520 0.21699 0.16165 -0.20103 -0.30681 125 4YZ 0.08743 0.06512 0.06162 -0.03116 -0.16458 126 18 C 1S 0.00294 0.03785 0.00602 0.01321 0.00279 127 2S -0.02817 -0.05499 0.12526 0.04941 0.01264 128 2PX -0.06541 0.07361 -0.00855 0.04807 0.07136 129 2PY 0.12995 -0.02683 -0.04047 -0.05803 -0.15057 130 2PZ 0.09480 -0.11861 -0.02799 -0.06118 -0.09883 131 3S 0.48441 -0.55069 -0.22835 -0.61662 0.00307 132 3PX -0.29267 0.17868 0.15485 0.12152 0.35679 133 3PY 0.25902 -0.02801 0.01681 -0.03057 -0.68351 134 3PZ 0.25013 -0.27880 -0.17958 -0.50838 -0.36472 135 4XX 0.28489 0.15821 -0.04115 -0.07884 -0.16789 136 4YY -0.41845 0.15069 -0.00082 0.19808 0.47792 137 4ZZ 0.14355 -0.18850 -0.02205 -0.10510 -0.31352 138 4XY -0.07228 0.04395 0.06163 0.00919 0.09562 139 4XZ -0.15519 0.21701 0.16165 0.20102 0.30682 140 4YZ 0.08743 -0.06517 -0.06162 -0.03117 -0.16459 141 19 H 1S 0.08380 -0.06018 -0.02902 -0.05232 0.01144 142 2S -0.03907 0.01268 -0.08237 0.02780 -0.00606 143 20 H 1S 0.00546 0.01599 -0.02334 0.03448 0.01679 144 2S 0.08142 -0.02550 -0.02845 0.08250 -0.02575 145 21 H 1S -0.00545 0.01598 -0.02336 -0.03447 -0.01679 146 2S -0.08142 -0.02551 -0.02845 -0.08249 0.02574 147 22 H 1S -0.08380 -0.06020 -0.02903 0.05231 -0.01144 148 2S 0.03908 0.01271 -0.08237 -0.02780 0.00607 141 142 143 144 145 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.14311 4.28354 4.30598 4.32118 4.54166 1 1 C 1S -0.13898 -0.03089 0.19639 -0.16962 -0.09623 2 2S 0.70535 0.14580 -0.60756 0.80754 0.30284 3 2PX -0.01811 0.06409 -0.01450 0.01895 0.02646 4 2PY 0.00940 0.01893 -0.08690 0.02123 0.03309 5 2PZ -0.00857 -0.02066 0.00074 0.06573 0.01819 6 3S 0.52568 0.00911 -1.34580 0.75764 0.80469 7 3PX 0.05520 -0.07141 0.14812 -0.13535 -0.42474 8 3PY -0.17187 -0.14557 0.64006 -0.03301 -0.19534 9 3PZ 0.01693 0.11958 0.28655 -0.27558 -0.00760 10 4XX -0.39620 -0.14359 0.53252 -0.65017 -0.41329 11 4YY -0.55034 -0.13568 0.63660 -0.55262 -0.27997 12 4ZZ -0.44760 -0.02971 0.61440 -0.58914 -0.25891 13 4XY -0.05152 -0.03972 0.03441 -0.02398 0.00376 14 4XZ -0.02721 -0.10150 0.00997 0.03390 -0.11016 15 4YZ -0.04925 0.03293 -0.03751 -0.12923 0.04351 16 2 C 1S -0.20235 0.15747 0.25924 0.02886 0.26099 17 2S 1.20470 -0.91042 -1.46882 0.01056 -1.05597 18 2PX -0.01453 0.03114 0.03067 0.04702 0.04762 19 2PY -0.03441 -0.01563 -0.05516 0.01653 -0.06147 20 2PZ -0.01623 -0.00559 -0.00916 0.03018 -0.01550 21 3S 0.60051 -0.51778 -0.87979 -0.38208 -2.27968 22 3PX 0.01790 0.02347 0.16827 -0.20685 -0.27055 23 3PY 0.13017 -0.07451 -0.06543 0.07295 0.29977 24 3PZ -0.00221 -0.04584 -0.00527 -0.09635 0.07463 25 4XX -0.74611 0.61477 0.95423 0.14474 0.96633 26 4YY -0.72016 0.60499 1.01047 -0.03699 0.90201 27 4ZZ -0.77580 0.59707 1.01626 0.07459 0.90733 28 4XY 0.04333 -0.02848 -0.01444 -0.02545 0.05125 29 4XZ 0.03141 0.00792 -0.03994 -0.01527 0.03104 30 4YZ 0.06748 -0.03962 0.01963 -0.03491 -0.00553 31 3 C 1S -0.25020 0.15363 0.00002 0.23106 0.00002 32 2S 1.50858 -0.61461 -0.00010 -1.27170 -0.00013 33 2PX 0.02884 0.06683 0.00000 0.04383 0.00000 34 2PY 0.00000 0.00000 -0.08882 0.00001 -0.01384 35 2PZ 0.01085 -0.02220 0.00001 0.03693 0.00001 36 3S 0.86583 -0.78813 -0.00007 -1.04288 -0.00022 37 3PX -0.16695 -0.38163 0.00002 -0.02393 0.00000 38 3PY 0.00000 0.00001 0.13275 -0.00001 0.40716 39 3PZ 0.01140 0.07241 0.00001 0.06874 -0.00003 40 4XX -1.00375 0.55224 0.00006 0.85400 0.00009 41 4YY -0.85907 0.44357 0.00007 0.89308 0.00011 42 4ZZ -0.94391 0.50334 0.00007 0.91212 0.00009 43 4XY 0.00001 -0.00001 -0.09999 0.00001 -0.04671 44 4XZ 0.02422 -0.03815 0.00000 -0.01045 0.00000 45 4YZ 0.00000 0.00000 -0.12889 0.00001 -0.12447 46 4 C 1S -0.20234 0.15745 -0.25925 0.02891 -0.26103 47 2S 1.20465 -0.91033 1.46890 0.01027 1.05619 48 2PX -0.01453 0.03114 -0.03066 0.04702 -0.04763 49 2PY 0.03441 0.01563 -0.05516 -0.01652 -0.06148 50 2PZ -0.01623 -0.00559 0.00917 0.03018 0.01550 51 3S 0.60047 -0.51773 0.87972 -0.38222 2.28005 52 3PX 0.01790 0.02347 -0.16833 -0.20682 0.27057 53 3PY -0.13017 0.07450 -0.06545 -0.07292 0.29980 54 3PZ -0.00222 -0.04582 0.00525 -0.09635 -0.07464 55 4XX -0.74608 0.61472 -0.95426 0.14492 -0.96649 56 4YY -0.72013 0.60493 -1.01054 -0.03679 -0.90219 57 4ZZ -0.77577 0.59700 -1.01630 0.07478 -0.90750 58 4XY -0.04333 0.02848 -0.01444 0.02545 0.05127 59 4XZ 0.03141 0.00793 0.03993 -0.01528 -0.03106 60 4YZ -0.06748 0.03962 0.01964 0.03491 -0.00552 61 5 C 1S -0.13898 -0.03090 -0.19642 -0.16958 0.09624 62 2S 0.70531 0.14586 0.60774 0.80746 -0.30288 63 2PX -0.01811 0.06409 0.01450 0.01895 -0.02646 64 2PY -0.00940 -0.01894 -0.08690 -0.02121 0.03309 65 2PZ -0.00857 -0.02066 -0.00072 0.06573 -0.01819 66 3S 0.52569 0.00919 1.34600 0.75731 -0.80465 67 3PX 0.05520 -0.07138 -0.14814 -0.13533 0.42476 68 3PY 0.17188 0.14561 0.64008 0.03284 -0.19529 69 3PZ 0.01691 0.11958 -0.28663 -0.27551 0.00764 70 4XX -0.39619 -0.14363 -0.53266 -0.65007 0.41333 71 4YY -0.55032 -0.13572 -0.63673 -0.55250 0.27998 72 4ZZ -0.44757 -0.02976 -0.61453 -0.58903 0.25892 73 4XY 0.05151 0.03971 0.03441 0.02398 0.00375 74 4XZ -0.02721 -0.10150 -0.00996 0.03391 0.11016 75 4YZ 0.04925 -0.03293 -0.03748 0.12923 0.04349 76 6 C 1S -0.10075 0.02027 -0.00004 -0.39297 0.00002 77 2S 0.75158 0.00366 0.00021 1.96585 -0.00006 78 2PX -0.00707 0.02006 0.00000 0.02026 0.00000 79 2PY 0.00000 0.00000 0.00268 0.00000 -0.00330 80 2PZ -0.01257 -0.00428 0.00001 0.08751 -0.00001 81 3S -0.15913 -0.45375 0.00020 1.92742 -0.00021 82 3PX 0.04541 -0.18368 0.00002 0.02845 0.00001 83 3PY 0.00000 0.00002 0.17050 -0.00002 -0.08816 84 3PZ 0.20537 0.21854 -0.00002 -0.18676 0.00006 85 4XX -0.47032 0.06508 -0.00016 -1.48265 0.00006 86 4YY -0.33911 0.09429 -0.00015 -1.38976 0.00007 87 4ZZ -0.40661 -0.00972 -0.00015 -1.41378 0.00006 88 4XY 0.00000 0.00000 -0.00650 0.00000 -0.01155 89 4XZ 0.01640 0.06517 0.00000 0.01158 0.00000 90 4YZ 0.00000 0.00000 0.06741 -0.00001 -0.04416 91 7 H 1S 0.09570 0.04325 -0.08956 0.08232 0.02067 92 2S -0.11075 0.02995 -0.08447 -0.09951 0.01668 93 8 H 1S 0.07973 -0.03956 -0.09418 -0.00718 0.01139 94 2S -0.18267 0.15189 0.30536 0.07695 0.23599 95 9 H 1S 0.07319 -0.07087 -0.06946 0.01533 0.00475 96 2S -0.21922 0.19664 0.24561 -0.03783 0.26159 97 10 H 1S 0.08597 -0.07835 0.00000 -0.04346 0.00000 98 2S -0.32304 -0.02156 0.00002 0.18471 0.00003 99 11 H 1S 0.09725 0.01606 -0.00001 -0.07833 0.00000 100 2S -0.18371 0.25937 0.00003 0.33146 0.00002 101 12 H 1S 0.07973 -0.03955 0.09418 -0.00720 -0.01139 102 2S -0.18266 0.15187 -0.30536 0.07701 -0.23604 103 13 H 1S 0.07319 -0.07086 0.06947 0.01532 -0.00474 104 2S -0.21921 0.19663 -0.24563 -0.03778 -0.26163 105 14 H 1S 0.09570 0.04326 0.08959 0.08230 -0.02067 106 2S -0.11074 0.02994 0.08445 -0.09954 -0.01666 107 15 H 1S 0.06994 0.02362 0.00001 0.10036 0.00000 108 2S -0.08919 -0.12002 -0.00003 -0.33576 0.00002 109 16 H 1S 0.08198 0.02814 0.00001 0.08417 0.00000 110 2S -0.12307 0.10317 -0.00005 -0.37767 0.00001 111 17 C 1S -0.14700 -0.31015 -0.16623 0.07401 0.28675 112 2S 0.92972 1.61734 1.12653 -0.31696 -1.26547 113 2PX -0.01049 0.05279 -0.00470 0.00669 -0.06734 114 2PY 0.01502 -0.00324 -0.05476 -0.00746 0.05424 115 2PZ -0.01140 -0.04610 -0.01886 0.02715 0.04089 116 3S 0.32464 1.35832 0.19740 -0.63593 -2.34956 117 3PX 0.10304 -0.10923 0.38737 0.02198 0.23848 118 3PY -0.03176 -0.06786 -0.08380 0.01554 -0.39030 119 3PZ -0.03127 0.06423 -0.12231 -0.16829 -0.06178 120 4XX -0.59692 -1.19001 -0.67918 0.29669 1.00584 121 4YY -0.50781 -1.03308 -0.77392 0.22579 1.15930 122 4ZZ -0.57435 -1.18999 -0.63156 0.28077 0.97437 123 4XY 0.00964 0.01376 0.01556 0.03306 0.01658 124 4XZ -0.02393 -0.00536 -0.03453 -0.02811 0.01266 125 4YZ -0.02836 -0.00002 -0.04143 -0.07003 -0.01431 126 18 C 1S -0.14700 -0.31014 0.16627 0.07397 -0.28677 127 2S 0.92970 1.61728 -1.12667 -0.31666 1.26553 128 2PX -0.01050 0.05279 0.00470 0.00670 0.06735 129 2PY -0.01502 0.00323 -0.05476 0.00747 0.05424 130 2PZ -0.01140 -0.04611 0.01887 0.02715 -0.04089 131 3S 0.32468 1.35828 -0.19761 -0.63593 2.34963 132 3PX 0.10303 -0.10916 -0.38737 0.02205 -0.23849 133 3PY 0.03174 0.06788 -0.08377 -0.01549 -0.39028 134 3PZ -0.03126 0.06428 0.12224 -0.16837 0.06178 135 4XX -0.59692 -1.18996 0.67930 0.29652 -1.00589 136 4YY -0.50780 -1.03303 0.77401 0.22560 -1.15934 137 4ZZ -0.57435 -1.18996 0.63168 0.28060 -0.97442 138 4XY -0.00964 -0.01374 0.01557 -0.03308 0.01657 139 4XZ -0.02393 -0.00536 0.03452 -0.02811 -0.01267 140 4YZ 0.02836 0.00003 -0.04142 0.07005 -0.01432 141 19 H 1S 0.06105 0.09822 0.04714 -0.00057 -0.02688 142 2S -0.17172 -0.27913 -0.28471 0.14611 0.21889 143 20 H 1S 0.07294 0.08506 0.10450 0.00682 0.03348 144 2S -0.09678 -0.33216 -0.14477 0.00700 0.30584 145 21 H 1S 0.07294 0.08507 -0.10450 0.00685 -0.03347 146 2S -0.09679 -0.33212 0.14477 0.00694 -0.30585 147 22 H 1S 0.06105 0.09820 -0.04715 -0.00055 0.02687 148 2S -0.17171 -0.27915 0.28476 0.14605 -0.21892 146 147 148 (A)--V (A)--V (A)--V EIGENVALUES -- 4.58249 4.64494 4.75667 1 1 C 1S 0.08782 -0.28671 0.37770 2 2S -0.36223 1.48669 -1.18877 3 2PX -0.00753 0.01643 -0.04582 4 2PY -0.02743 0.06258 -0.14814 5 2PZ -0.00864 0.01861 -0.04179 6 3S -0.78362 2.53554 -4.24526 7 3PX -0.07530 -0.06478 0.25364 8 3PY 0.29716 -0.14652 1.13217 9 3PZ -0.19929 -0.05829 0.56872 10 4XX 0.20971 -1.14032 1.31293 11 4YY 0.36907 -1.16016 1.18745 12 4ZZ 0.36819 -1.11128 1.31112 13 4XY -0.01797 0.02088 -0.03154 14 4XZ -0.00498 0.00053 -0.02049 15 4YZ -0.07131 0.04125 -0.01334 16 2 C 1S 0.21906 0.13308 -0.09223 17 2S -0.97708 -0.75202 0.33315 18 2PX 0.02538 0.03158 0.03503 19 2PY -0.06071 -0.01892 0.01202 20 2PZ 0.00329 -0.01440 -0.01849 21 3S -2.12335 -1.41928 1.79231 22 3PX 0.04691 -0.22542 0.37736 23 3PY 0.48161 0.05740 -0.37380 24 3PZ 0.05334 0.07377 0.13603 25 4XX 0.76619 0.62378 -0.43559 26 4YY 0.87391 0.52425 -0.26640 27 4ZZ 0.79737 0.50852 -0.28724 28 4XY 0.07730 0.01410 -0.04977 29 4XZ 0.05165 0.05947 -0.05463 30 4YZ 0.09094 0.01664 -0.01137 31 3 C 1S -0.35416 -0.10752 -0.00001 32 2S 1.56785 0.64378 0.00005 33 2PX -0.07762 -0.01708 -0.00001 34 2PY 0.00000 0.00000 -0.02596 35 2PZ -0.05237 -0.02060 0.00000 36 3S 3.51927 1.03292 0.00015 37 3PX 0.49675 0.10170 0.00003 38 3PY 0.00003 0.00002 -0.25831 39 3PZ 0.34245 0.03615 0.00001 40 4XX -1.23353 -0.45718 -0.00005 41 4YY -1.45957 -0.49583 -0.00005 42 4ZZ -1.24028 -0.40207 -0.00004 43 4XY -0.00001 0.00000 0.00194 44 4XZ -0.01802 -0.05595 0.00000 45 4YZ -0.00001 0.00000 0.02662 46 4 C 1S 0.21901 0.13306 0.09224 47 2S -0.97692 -0.75194 -0.33321 48 2PX 0.02537 0.03158 -0.03503 49 2PY 0.06070 0.01891 0.01202 50 2PZ 0.00329 -0.01440 0.01849 51 3S -2.12296 -1.41902 -1.79252 52 3PX 0.04693 -0.22538 -0.37741 53 3PY -0.48156 -0.05735 -0.37382 54 3PZ 0.05332 0.07377 -0.13600 55 4XX 0.76602 0.62369 0.43564 56 4YY 0.87377 0.52418 0.26646 57 4ZZ 0.79723 0.50845 0.28729 58 4XY -0.07728 -0.01410 -0.04978 59 4XZ 0.05164 0.05946 0.05463 60 4YZ -0.09095 -0.01664 -0.01137 61 5 C 1S 0.08784 -0.28668 -0.37773 62 2S -0.36230 1.48656 1.18887 63 2PX -0.00753 0.01643 0.04582 64 2PY 0.02744 -0.06257 -0.14814 65 2PZ -0.00864 0.01860 0.04179 66 3S -0.78382 2.53521 4.24554 67 3PX -0.07527 -0.06473 -0.25361 68 3PY -0.29720 0.14645 1.13219 69 3PZ -0.19929 -0.05826 -0.56875 70 4XX 0.20980 -1.14019 -1.31301 71 4YY 0.36914 -1.16004 -1.18753 72 4ZZ 0.36825 -1.11115 -1.31120 73 4XY 0.01797 -0.02087 -0.03153 74 4XZ -0.00496 0.00053 0.02049 75 4YZ 0.07132 -0.04124 -0.01334 76 6 C 1S -0.27484 0.20420 0.00001 77 2S 1.06229 -1.17495 -0.00004 78 2PX 0.06003 -0.00591 0.00000 79 2PY 0.00000 0.00000 0.06244 80 2PZ 0.08925 -0.05793 -0.00001 81 3S 2.55734 -2.08078 -0.00015 82 3PX -0.40158 0.02418 -0.00001 83 3PY -0.00001 -0.00002 0.52008 84 3PZ -0.48544 0.22230 0.00004 85 4XX -0.91324 0.74840 0.00004 86 4YY -1.04652 0.93027 0.00005 87 4ZZ -0.94144 0.88079 0.00004 88 4XY -0.00001 0.00000 0.01370 89 4XZ 0.00577 0.03138 0.00000 90 4YZ 0.00000 -0.00001 0.14156 91 7 H 1S 0.00012 0.01488 -0.02767 92 2S 0.04188 -0.35615 0.03341 93 8 H 1S 0.04644 0.00185 -0.07543 94 2S 0.25938 0.10788 -0.16444 95 9 H 1S -0.00194 0.02068 -0.04282 96 2S 0.16008 0.18761 0.00969 97 10 H 1S -0.00872 0.02621 0.00000 98 2S -0.29001 -0.14812 -0.00001 99 11 H 1S -0.06143 -0.03526 0.00000 100 2S -0.44686 -0.09216 -0.00003 101 12 H 1S 0.04643 0.00184 0.07544 102 2S 0.25934 0.10785 0.16446 103 13 H 1S -0.00194 0.02068 0.04282 104 2S 0.16004 0.18759 -0.00968 105 14 H 1S 0.00012 0.01488 0.02767 106 2S 0.04189 -0.35614 -0.03344 107 15 H 1S -0.05801 0.01230 0.00000 108 2S -0.31909 0.24610 0.00000 109 16 H 1S 0.00788 0.01968 0.00001 110 2S -0.12074 0.27455 0.00002 111 17 C 1S 0.03032 0.07887 0.18647 112 2S -0.05594 -0.41198 -0.74924 113 2PX -0.01274 -0.01432 0.01447 114 2PY 0.01255 0.00507 0.00056 115 2PZ 0.00118 0.00738 0.00220 116 3S -0.11685 -0.86072 -3.11874 117 3PX 0.00202 0.14974 0.38667 118 3PY -0.02062 0.09987 -0.34207 119 3PZ -0.00730 -0.09646 -0.46059 120 4XX 0.12137 0.31475 0.61281 121 4YY 0.07629 0.25165 0.71191 122 4ZZ 0.05158 0.38500 0.70651 123 4XY -0.00532 0.03765 0.03305 124 4XZ 0.03005 -0.05563 -0.08571 125 4YZ -0.00770 -0.03570 -0.07018 126 18 C 1S 0.03028 0.07886 -0.18647 127 2S -0.05577 -0.41199 0.74921 128 2PX -0.01272 -0.01432 -0.01447 129 2PY -0.01254 -0.00507 0.00056 130 2PZ 0.00118 0.00738 -0.00221 131 3S -0.11652 -0.86073 3.11865 132 3PX 0.00191 0.14973 -0.38669 133 3PY 0.02055 -0.09991 -0.34206 134 3PZ -0.00735 -0.09648 0.46058 135 4XX 0.12121 0.31474 -0.61279 136 4YY 0.07612 0.25165 -0.71190 137 4ZZ 0.05145 0.38500 -0.70649 138 4XY 0.00532 -0.03766 0.03304 139 4XZ 0.03005 -0.05565 0.08570 140 4YZ 0.00769 0.03571 -0.07018 141 19 H 1S -0.01476 0.01050 0.08870 142 2S 0.03725 0.07225 0.21764 143 20 H 1S -0.00540 0.00397 0.08196 144 2S 0.04681 0.16513 0.23211 145 21 H 1S -0.00542 0.00397 -0.08195 146 2S 0.04673 0.16512 -0.23208 147 22 H 1S -0.01474 0.01050 -0.08870 148 2S 0.03725 0.07226 -0.21763 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05213 2 2S -0.05343 0.31115 3 2PX -0.00127 0.00093 0.38576 4 2PY -0.00255 -0.00154 0.00277 0.40179 5 2PZ -0.00134 0.00014 0.00415 0.00733 0.38164 6 3S -0.19644 0.28396 -0.00273 -0.00511 -0.00576 7 3PX 0.00095 0.00319 0.16623 0.00085 0.00281 8 3PY 0.00829 0.00008 0.00148 0.15613 -0.00213 9 3PZ 0.00341 0.00118 0.00205 -0.00414 0.16157 10 4XX -0.01434 -0.00610 -0.01323 0.00023 -0.00845 11 4YY -0.01681 -0.00106 0.00777 0.00855 0.01332 12 4ZZ -0.01397 -0.00661 0.00725 -0.00520 -0.00333 13 4XY -0.00081 0.00185 0.00086 0.00961 0.00437 14 4XZ -0.00041 0.00100 -0.00847 0.00407 0.00909 15 4YZ -0.00158 0.00319 0.00441 0.01625 -0.00632 16 2 C 1S 0.01046 -0.01828 0.06238 -0.00155 0.01652 17 2S -0.01955 0.02924 -0.12621 0.00583 -0.03229 18 2PX -0.06146 0.12660 -0.30129 0.01788 -0.07923 19 2PY 0.00624 -0.01003 0.02167 0.00687 0.00286 20 2PZ -0.01241 0.02695 -0.06897 0.00410 -0.00624 21 3S 0.00822 0.00671 -0.14394 -0.01298 -0.04661 22 3PX -0.01246 0.03877 -0.14531 0.01751 -0.03450 23 3PY -0.00002 -0.00407 0.00856 0.01560 0.00285 24 3PZ -0.00274 0.00817 -0.03644 0.00782 0.00350 25 4XX -0.00612 0.01099 -0.00629 0.00194 -0.00572 26 4YY 0.00216 -0.00483 0.00790 -0.00042 0.00352 27 4ZZ 0.00169 -0.00398 0.00595 -0.00079 0.00482 28 4XY 0.00010 -0.00090 0.00139 0.01036 0.00062 29 4XZ -0.00249 0.00450 -0.00639 0.00072 0.00876 30 4YZ 0.00009 -0.00021 0.00117 0.00439 -0.00097 31 3 C 1S -0.00214 0.00450 -0.00850 -0.00554 -0.00501 32 2S 0.00419 -0.01118 0.02273 0.01089 0.01309 33 2PX 0.00903 -0.02054 0.03327 0.00535 0.01508 34 2PY 0.00513 -0.01620 0.02183 0.01809 0.01504 35 2PZ 0.00294 -0.01183 0.02225 0.00944 0.00283 36 3S 0.00224 -0.00399 0.02423 0.03892 0.02256 37 3PX 0.00622 -0.01165 0.01588 0.00329 0.00675 38 3PY 0.00381 -0.01246 0.01962 0.03060 0.02603 39 3PZ 0.00133 -0.00517 0.02095 0.01507 -0.00075 40 4XX -0.00143 0.00292 -0.00680 -0.00069 -0.00329 41 4YY 0.00046 -0.00160 0.00385 0.00004 0.00158 42 4ZZ 0.00007 -0.00023 0.00076 -0.00017 0.00095 43 4XY -0.00095 0.00168 -0.00606 -0.00023 -0.00138 44 4XZ -0.00057 0.00120 -0.00424 -0.00042 -0.00116 45 4YZ -0.00010 -0.00017 -0.00071 0.00048 -0.00047 46 4 C 1S -0.00175 0.00367 -0.00579 -0.00339 -0.00039 47 2S 0.00325 -0.00465 0.01283 0.00463 -0.00216 48 2PX 0.00072 -0.00622 0.00042 0.01351 -0.01267 49 2PY 0.00569 -0.01323 0.02447 0.00603 0.00450 50 2PZ -0.00091 0.00442 -0.00977 0.00167 -0.00162 51 3S 0.00573 -0.02046 0.02416 0.02427 0.01940 52 3PX 0.00090 -0.00493 0.00562 0.01541 -0.01333 53 3PY 0.00368 -0.01210 0.01673 0.00813 0.00624 54 3PZ -0.00222 0.00476 -0.01164 -0.00879 -0.00103 55 4XX -0.00005 -0.00002 -0.00123 0.00061 -0.00045 56 4YY -0.00014 0.00006 0.00102 -0.00063 0.00080 57 4ZZ -0.00013 0.00056 0.00034 -0.00036 -0.00068 58 4XY 0.00016 -0.00094 -0.00077 0.00149 -0.00017 59 4XZ -0.00021 0.00030 0.00014 0.00014 -0.00088 60 4YZ -0.00017 0.00010 -0.00076 0.00025 -0.00048 61 5 C 1S -0.00374 0.00681 0.00483 -0.01151 -0.00449 62 2S 0.00681 -0.02286 -0.00800 0.03382 0.00761 63 2PX 0.00483 -0.00800 -0.01141 0.00795 0.02065 64 2PY 0.01151 -0.03382 -0.00794 0.04328 -0.00595 65 2PZ -0.00449 0.00761 0.02065 0.00595 -0.02164 66 3S 0.01145 -0.01119 -0.03297 0.04468 0.03718 67 3PX 0.00353 -0.00957 -0.00856 0.01735 0.02380 68 3PY 0.00818 -0.00899 -0.00819 0.01978 -0.00819 69 3PZ -0.00139 -0.00296 0.02627 0.03384 -0.00991 70 4XX 0.00017 -0.00099 0.00005 0.00267 -0.00091 71 4YY -0.00214 0.00429 0.00190 -0.01071 0.00474 72 4ZZ 0.00078 -0.00262 -0.00073 0.00619 -0.00305 73 4XY 0.00034 -0.00099 -0.00028 0.00175 -0.00048 74 4XZ -0.00014 0.00006 0.00037 0.00006 -0.00093 75 4YZ 0.00005 -0.00065 0.00024 0.00075 0.00003 76 6 C 1S 0.01035 -0.01813 -0.00788 0.04840 -0.04027 77 2S -0.01864 0.02966 0.01630 -0.09567 0.08188 78 2PX 0.00969 -0.01854 0.00394 0.03467 -0.03276 79 2PY -0.04774 0.10216 0.03338 -0.18934 0.18015 80 2PZ 0.03761 -0.07293 -0.02735 0.14223 -0.11189 81 3S 0.00744 0.00116 0.01708 -0.11808 0.09145 82 3PX 0.00191 -0.00558 0.00146 0.01365 -0.01702 83 3PY -0.00852 0.02883 0.01753 -0.08925 0.10471 84 3PZ 0.00693 -0.01899 -0.01506 0.06615 -0.05250 85 4XX 0.00215 -0.00443 -0.00469 0.00487 -0.00518 86 4YY -0.00343 0.00562 0.00248 0.00469 0.00816 87 4ZZ -0.00090 0.00091 0.00174 -0.00283 -0.00724 88 4XY 0.00085 -0.00191 0.00752 0.00219 -0.00260 89 4XZ -0.00094 0.00179 -0.00716 -0.00197 0.00145 90 4YZ 0.00491 -0.00989 -0.00264 0.01005 -0.00264 91 7 H 1S -0.05487 0.10374 0.08166 0.23331 0.10480 92 2S -0.01113 0.02291 0.07615 0.21915 0.09756 93 8 H 1S 0.00830 -0.01952 0.03140 -0.00430 -0.01003 94 2S 0.01144 -0.02279 0.07094 -0.00658 -0.02722 95 9 H 1S 0.00777 -0.01897 0.02510 -0.01834 0.01608 96 2S 0.00996 -0.01985 0.04978 -0.04002 0.04113 97 10 H 1S -0.00734 0.01522 -0.03337 -0.00041 -0.01358 98 2S -0.00832 0.01890 -0.05606 -0.00641 -0.02681 99 11 H 1S 0.00255 -0.00222 0.00675 -0.00043 0.00827 100 2S 0.00171 -0.00192 0.01307 -0.00245 0.00636 101 12 H 1S 0.00109 0.00199 -0.00362 -0.00153 0.00290 102 2S 0.00190 0.00006 -0.00273 0.00264 -0.00190 103 13 H 1S -0.00087 0.00159 -0.00219 0.00048 -0.00127 104 2S -0.00137 0.00045 -0.00265 0.00379 -0.00254 105 14 H 1S -0.00709 0.01750 0.00726 -0.02899 0.01540 106 2S -0.00978 0.02817 0.01105 -0.06244 0.01488 107 15 H 1S 0.00838 -0.01909 0.00833 0.01762 -0.02730 108 2S 0.01083 -0.02237 0.02502 0.03273 -0.05643 109 16 H 1S 0.00770 -0.01731 -0.02184 0.01567 -0.02321 110 2S 0.00959 -0.01898 -0.05040 0.03361 -0.04456 111 17 C 1S -0.00324 0.00731 0.00436 -0.01334 -0.00310 112 2S 0.00688 -0.01412 -0.01417 0.02604 0.01020 113 2PX -0.00580 0.01609 0.00935 -0.01415 -0.00236 114 2PY 0.00751 -0.02417 -0.01679 0.02688 0.03098 115 2PZ 0.00902 -0.02066 -0.01122 0.02445 -0.00013 116 3S 0.00913 -0.03223 0.00069 0.09318 0.00457 117 3PX -0.00400 0.01287 -0.00174 -0.01783 -0.00142 118 3PY 0.00618 -0.01973 -0.01611 0.04058 0.02825 119 3PZ 0.00558 -0.01524 -0.00516 0.01395 -0.00606 120 4XX -0.00008 0.00035 -0.00083 0.00058 -0.00112 121 4YY -0.00064 0.00114 0.00136 -0.00239 -0.00169 122 4ZZ 0.00003 -0.00009 0.00016 0.00000 0.00141 123 4XY 0.00086 -0.00199 -0.00320 0.00227 0.00415 124 4XZ -0.00043 0.00112 0.00074 -0.00067 -0.00070 125 4YZ -0.00120 0.00243 0.00403 -0.00353 -0.00555 126 18 C 1S 0.01020 -0.01795 -0.03348 0.01661 0.05089 127 2S -0.01907 0.02815 0.06728 -0.03036 -0.10171 128 2PX 0.03562 -0.07336 -0.09282 0.03773 0.14979 129 2PY -0.01503 0.03369 0.05144 -0.00725 -0.08023 130 2PZ -0.04746 0.09792 0.13885 -0.05950 -0.19703 131 3S 0.00841 0.01274 0.07236 -0.06197 -0.12774 132 3PX 0.00663 -0.02385 -0.04837 0.01473 0.07770 133 3PY -0.00217 0.00530 0.02847 0.01090 -0.04538 134 3PZ -0.00877 0.02874 0.06874 -0.02595 -0.09962 135 4XX -0.00027 0.00019 -0.00918 -0.00082 -0.00302 136 4YY 0.00131 -0.00343 -0.00249 0.00788 0.00477 137 4ZZ -0.00343 0.00567 0.00811 -0.00456 0.00442 138 4XY 0.00173 -0.00330 -0.00107 -0.00303 0.00424 139 4XZ 0.00427 -0.00833 -0.00161 0.00417 0.00748 140 4YZ -0.00249 0.00448 0.00424 0.00604 -0.00442 141 19 H 1S -0.00314 0.01057 0.00931 -0.00495 -0.01415 142 2S -0.00482 0.01297 0.01441 -0.01291 -0.02242 143 20 H 1S -0.00385 0.01013 0.00910 -0.01006 -0.01041 144 2S -0.00527 0.01218 0.01318 -0.02235 -0.01586 145 21 H 1S 0.00730 -0.01860 -0.00484 -0.00082 0.03454 146 2S 0.00984 -0.02204 -0.00166 -0.00571 0.07575 147 22 H 1S 0.00828 -0.02024 -0.03095 -0.00130 0.01455 148 2S 0.01067 -0.02202 -0.06404 0.00251 0.02665 6 7 8 9 10 6 3S 0.29011 7 3PX 0.00021 0.07737 8 3PY -0.00361 -0.00014 0.06304 9 3PZ -0.00349 0.00214 -0.00407 0.07435 10 4XX -0.00524 -0.00494 -0.00010 -0.00330 0.00144 11 4YY 0.00063 0.00285 0.00321 0.00465 -0.00066 12 4ZZ -0.00590 0.00284 -0.00181 -0.00077 -0.00013 13 4XY 0.00215 0.00083 0.00360 0.00169 -0.00025 14 4XZ 0.00134 -0.00317 0.00136 0.00341 -0.00001 15 4YZ 0.00385 0.00156 0.00600 -0.00229 -0.00007 16 2 C 1S 0.00088 0.01428 0.00300 0.00490 -0.00650 17 2S 0.00939 -0.03939 -0.00301 -0.01207 0.01149 18 2PX 0.12935 -0.13197 0.00841 -0.03528 0.00693 19 2PY -0.02774 -0.00049 0.00659 -0.00725 -0.00088 20 2PZ 0.01239 -0.03374 0.00516 0.00392 0.00632 21 3S -0.01213 -0.04284 -0.00926 -0.01659 0.01381 22 3PX 0.03617 -0.06193 0.00766 -0.01402 0.00422 23 3PY -0.01102 -0.00098 0.00644 -0.00300 -0.00032 24 3PZ 0.00212 -0.01707 0.00378 0.00314 0.00322 25 4XX 0.01150 -0.00346 0.00113 -0.00255 0.00001 26 4YY -0.00422 0.00382 -0.00056 0.00103 -0.00040 27 4ZZ -0.00547 0.00245 -0.00011 0.00261 -0.00005 28 4XY 0.00025 0.00033 0.00406 -0.00003 -0.00010 29 4XZ 0.00556 -0.00296 0.00013 0.00332 -0.00031 30 4YZ -0.00002 0.00073 0.00176 0.00037 0.00009 31 3 C 1S 0.00257 -0.00670 -0.00246 -0.00372 -0.00023 32 2S -0.00555 0.01403 0.00317 0.00860 -0.00006 33 2PX -0.05240 0.04195 -0.00758 0.01975 0.00080 34 2PY -0.00749 0.01453 0.00551 0.01019 0.00101 35 2PZ 0.00920 0.01719 -0.00515 -0.00994 0.00004 36 3S 0.00709 0.01452 0.01187 0.01475 -0.00068 37 3PX -0.02403 0.01835 -0.00343 0.00943 0.00020 38 3PY -0.01014 0.00909 0.01100 0.01061 -0.00075 39 3PZ 0.00484 0.01237 0.00138 -0.00354 -0.00056 40 4XX 0.00554 -0.00471 0.00006 -0.00255 0.00003 41 4YY -0.00220 0.00245 -0.00029 0.00053 -0.00002 42 4ZZ -0.00291 0.00099 0.00026 0.00165 0.00011 43 4XY 0.00148 -0.00231 0.00002 -0.00011 0.00025 44 4XZ 0.00230 -0.00179 -0.00048 -0.00125 0.00016 45 4YZ 0.00014 -0.00015 0.00003 0.00000 0.00026 46 4 C 1S 0.00415 -0.00384 -0.00121 0.00086 0.00011 47 2S -0.00974 0.00899 0.00368 -0.00400 -0.00012 48 2PX 0.01859 -0.00361 -0.00446 -0.02158 0.00041 49 2PY -0.01685 0.02090 -0.00803 -0.00751 -0.00123 50 2PZ -0.00907 0.00255 0.00510 0.00389 0.00090 51 3S -0.03129 0.01489 0.01121 0.00104 -0.00050 52 3PX 0.00387 0.00265 0.00251 -0.01203 0.00085 53 3PY -0.01581 0.01167 -0.00088 -0.00350 -0.00075 54 3PZ 0.00041 -0.00187 -0.00114 0.00231 0.00056 55 4XX 0.00093 -0.00128 -0.00005 -0.00077 -0.00001 56 4YY 0.00071 0.00065 -0.00044 0.00057 -0.00002 57 4ZZ -0.00092 0.00037 0.00056 0.00063 0.00002 58 4XY -0.00175 -0.00048 0.00075 -0.00047 -0.00002 59 4XZ 0.00278 -0.00025 -0.00017 -0.00125 -0.00008 60 4YZ 0.00119 -0.00101 0.00037 -0.00073 -0.00001 61 5 C 1S 0.01145 0.00353 -0.00818 -0.00139 0.00017 62 2S -0.01119 -0.00957 0.00900 -0.00296 -0.00099 63 2PX -0.03298 -0.00857 0.00820 0.02627 0.00005 64 2PY -0.04468 -0.01735 0.01978 -0.03384 -0.00267 65 2PZ 0.03717 0.02381 0.00818 -0.00991 -0.00091 66 3S 0.00812 -0.02358 0.01061 0.00830 -0.00206 67 3PX -0.02358 -0.00280 0.00840 0.01795 0.00009 68 3PY -0.01061 -0.00840 0.00855 -0.01551 -0.00132 69 3PZ 0.00830 0.01795 0.01551 -0.00382 -0.00079 70 4XX -0.00206 0.00009 0.00132 -0.00079 0.00016 71 4YY 0.00513 0.00126 -0.00415 0.00315 -0.00026 72 4ZZ -0.00376 -0.00029 0.00279 -0.00138 0.00016 73 4XY -0.00149 -0.00110 0.00102 -0.00068 0.00003 74 4XZ 0.00181 0.00076 -0.00042 -0.00070 0.00009 75 4YZ -0.00115 0.00016 0.00094 -0.00187 -0.00010 76 6 C 1S 0.00367 -0.00155 0.01074 -0.00586 0.00216 77 2S 0.00519 0.00617 -0.02747 0.02022 -0.00489 78 2PX -0.02622 0.00736 0.01229 -0.01273 0.00552 79 2PY 0.08300 0.01601 -0.07896 0.09223 -0.00542 80 2PZ -0.09372 -0.01173 0.06144 -0.04006 0.00581 81 3S -0.02061 0.00663 -0.03447 0.02052 -0.00489 82 3PX -0.00768 0.00156 0.00461 -0.00655 0.00219 83 3PY 0.01804 0.00667 -0.03784 0.05125 -0.00324 84 3PZ -0.02555 -0.00710 0.02695 -0.01891 0.00199 85 4XX -0.00570 -0.00161 0.00218 -0.00222 0.00061 86 4YY 0.00729 0.00156 0.00133 0.00400 -0.00035 87 4ZZ 0.00013 -0.00014 -0.00095 -0.00310 -0.00007 88 4XY -0.00119 0.00335 0.00082 -0.00170 -0.00019 89 4XZ 0.00271 -0.00248 -0.00117 0.00005 0.00035 90 4YZ -0.00923 -0.00162 0.00395 -0.00196 0.00020 91 7 H 1S 0.09642 0.03545 0.08889 0.04013 -0.00726 92 2S 0.02201 0.03129 0.08234 0.03598 -0.00614 93 8 H 1S -0.03992 0.01691 -0.00093 0.00117 0.00522 94 2S -0.04142 0.03056 0.00057 -0.00467 0.00188 95 9 H 1S -0.02962 0.01363 -0.00928 0.00045 -0.00004 96 2S -0.02538 0.02123 -0.01701 0.01112 -0.00336 97 10 H 1S 0.04002 -0.03164 0.00523 -0.01459 -0.00006 98 2S 0.04193 -0.04100 0.00180 -0.02153 0.00071 99 11 H 1S -0.02289 0.00636 0.00342 0.01589 0.00019 100 2S -0.02544 0.00898 0.00304 0.01534 0.00009 101 12 H 1S -0.02061 0.00356 0.00670 0.01051 0.00059 102 2S -0.02583 0.00281 0.00717 0.01024 0.00092 103 13 H 1S 0.00636 -0.00655 0.00533 0.00130 0.00003 104 2S 0.00885 -0.00587 0.00564 -0.00086 -0.00009 105 14 H 1S 0.03183 0.01204 -0.01352 0.02631 0.00026 106 2S 0.04048 0.01468 -0.02673 0.02660 -0.00017 107 15 H 1S -0.03820 -0.00057 0.01436 -0.01270 -0.00138 108 2S -0.03850 0.00565 0.01787 -0.01992 -0.00036 109 16 H 1S -0.03457 -0.00596 0.01000 -0.01403 0.00403 110 2S -0.02870 -0.01756 0.01415 -0.02077 0.00603 111 17 C 1S 0.00869 0.00394 -0.00650 -0.00313 0.00012 112 2S -0.02089 -0.01302 0.01658 0.00721 -0.00014 113 2PX 0.01929 0.00811 0.00734 -0.00694 0.00002 114 2PY -0.00352 -0.02308 0.00217 0.02463 -0.00113 115 2PZ -0.05376 -0.02985 0.01011 0.00128 -0.00062 116 3S -0.04347 -0.00841 0.04293 0.00281 -0.00036 117 3PX 0.01843 0.00066 -0.00125 -0.00440 -0.00027 118 3PY -0.00787 -0.01388 0.01165 0.01498 -0.00040 119 3PZ -0.03385 -0.01355 0.00649 -0.00051 0.00022 120 4XX -0.00017 -0.00021 0.00075 -0.00153 0.00007 121 4YY 0.00170 0.00019 -0.00144 0.00056 0.00002 122 4ZZ 0.00033 0.00086 -0.00013 0.00029 -0.00004 123 4XY -0.00187 -0.00111 0.00019 0.00203 0.00032 124 4XZ 0.00167 0.00142 0.00009 0.00000 0.00008 125 4YZ 0.00322 0.00240 -0.00122 -0.00308 0.00007 126 18 C 1S 0.00101 -0.00629 0.00736 0.00976 -0.00067 127 2S 0.01293 0.01884 -0.01519 -0.02778 0.00054 128 2PX -0.07979 -0.03202 0.00886 0.05949 0.00969 129 2PY 0.00682 0.03395 0.00097 -0.04310 0.00122 130 2PZ 0.09812 0.06418 -0.02109 -0.08640 0.00297 131 3S -0.00336 0.02076 -0.02560 -0.03194 0.00129 132 3PX -0.02482 -0.01797 0.00203 0.02917 0.00408 133 3PY -0.00881 0.01578 0.00654 -0.02533 0.00054 134 3PZ 0.02645 0.03155 -0.00810 -0.04288 0.00179 135 4XX -0.00066 -0.00316 -0.00048 -0.00157 0.00084 136 4YY -0.00247 -0.00162 0.00319 0.00192 -0.00009 137 4ZZ 0.00507 0.00356 -0.00162 0.00182 -0.00078 138 4XY -0.00372 -0.00033 -0.00174 0.00195 0.00029 139 4XZ -0.00872 -0.00079 0.00146 0.00340 0.00001 140 4YZ 0.00553 0.00281 0.00235 -0.00210 0.00011 141 19 H 1S 0.00325 0.00489 0.01004 -0.01229 -0.00038 142 2S 0.00786 0.00778 0.00387 -0.01656 -0.00061 143 20 H 1S 0.01999 0.01899 -0.00260 -0.00590 0.00089 144 2S 0.02243 0.02125 -0.00848 -0.00841 0.00137 145 21 H 1S -0.03180 -0.00812 -0.00005 0.02059 -0.00437 146 2S -0.03304 -0.00441 -0.00109 0.03360 -0.00513 147 22 H 1S -0.03580 -0.00886 -0.00475 0.00743 0.00749 148 2S -0.03255 -0.02061 -0.00252 0.00952 0.00748 11 12 13 14 15 11 4YY 0.00138 12 4ZZ -0.00017 0.00103 13 4XY 0.00037 -0.00016 0.00076 14 4XZ 0.00028 -0.00031 0.00012 0.00098 15 4YZ 0.00024 -0.00026 0.00036 -0.00013 0.00125 16 2 C 1S 0.00243 0.00192 0.00072 -0.00232 0.00028 17 2S -0.00530 -0.00448 -0.00116 0.00458 -0.00031 18 2PX -0.00766 -0.00696 -0.00086 0.00691 -0.00068 19 2PY 0.00149 0.00155 -0.01014 -0.00087 -0.00392 20 2PZ -0.00337 -0.00398 -0.00099 -0.00850 0.00198 21 3S -0.00730 -0.00461 -0.00180 0.00442 -0.00196 22 3PX -0.00411 -0.00279 -0.00044 0.00346 -0.00056 23 3PY 0.00118 0.00014 -0.00461 0.00011 -0.00074 24 3PZ -0.00110 -0.00247 -0.00045 -0.00340 0.00092 25 4XX -0.00025 -0.00028 0.00005 -0.00012 0.00026 26 4YY 0.00036 0.00025 0.00003 0.00025 -0.00012 27 4ZZ 0.00021 0.00015 -0.00014 -0.00035 -0.00007 28 4XY 0.00028 -0.00010 0.00046 0.00014 0.00049 29 4XZ 0.00030 -0.00023 0.00022 0.00070 -0.00022 30 4YZ 0.00001 -0.00012 0.00048 -0.00022 0.00048 31 3 C 1S -0.00029 -0.00023 -0.00131 -0.00070 -0.00062 32 2S 0.00072 0.00020 0.00287 0.00136 0.00115 33 2PX 0.00057 0.00034 0.00382 0.00203 0.00180 34 2PY 0.00094 -0.00031 0.00615 0.00353 0.00247 35 2PZ 0.00003 0.00003 0.00380 0.00231 0.00131 36 3S 0.00141 -0.00060 0.00350 0.00207 0.00346 37 3PX 0.00038 0.00009 0.00151 0.00095 0.00125 38 3PY 0.00210 -0.00023 0.00358 0.00223 0.00169 39 3PZ 0.00020 0.00047 0.00187 0.00102 0.00155 40 4XX -0.00020 -0.00009 -0.00021 0.00000 -0.00009 41 4YY 0.00015 0.00008 0.00001 0.00021 -0.00007 42 4ZZ 0.00000 -0.00001 -0.00004 -0.00027 0.00004 43 4XY -0.00016 -0.00014 0.00011 0.00026 -0.00001 44 4XZ -0.00014 -0.00014 0.00006 0.00015 -0.00001 45 4YZ -0.00007 -0.00012 0.00020 -0.00004 0.00013 46 4 C 1S -0.00011 -0.00017 0.00006 -0.00019 -0.00007 47 2S -0.00011 0.00064 -0.00058 0.00044 0.00028 48 2PX -0.00149 0.00010 0.00059 0.00048 0.00110 49 2PY 0.00052 0.00052 -0.00053 -0.00017 -0.00019 50 2PZ -0.00096 0.00025 -0.00026 0.00040 0.00035 51 3S 0.00077 0.00141 -0.00055 0.00194 -0.00043 52 3PX -0.00141 0.00046 0.00054 -0.00011 0.00096 53 3PY 0.00074 0.00044 -0.00013 -0.00043 -0.00070 54 3PZ -0.00086 0.00005 -0.00012 0.00037 -0.00005 55 4XX -0.00005 -0.00001 -0.00011 -0.00002 -0.00001 56 4YY 0.00007 -0.00004 0.00025 0.00007 0.00006 57 4ZZ 0.00004 0.00001 -0.00011 -0.00013 -0.00001 58 4XY 0.00027 -0.00017 0.00012 0.00001 0.00006 59 4XZ 0.00013 -0.00011 -0.00001 -0.00007 -0.00002 60 4YZ 0.00012 -0.00010 0.00014 -0.00001 0.00000 61 5 C 1S -0.00214 0.00078 -0.00034 -0.00014 -0.00005 62 2S 0.00429 -0.00262 0.00099 0.00006 0.00065 63 2PX 0.00190 -0.00073 0.00028 0.00037 -0.00024 64 2PY 0.01071 -0.00619 0.00175 -0.00006 0.00075 65 2PZ 0.00474 -0.00305 0.00048 -0.00093 -0.00003 66 3S 0.00513 -0.00376 0.00149 0.00181 0.00115 67 3PX 0.00126 -0.00029 0.00110 0.00076 -0.00016 68 3PY 0.00415 -0.00279 0.00102 0.00042 0.00094 69 3PZ 0.00315 -0.00138 0.00068 -0.00070 0.00187 70 4XX -0.00026 0.00016 -0.00003 0.00009 0.00010 71 4YY 0.00006 0.00002 -0.00021 -0.00003 -0.00039 72 4ZZ 0.00002 0.00008 0.00015 -0.00007 0.00015 73 4XY 0.00021 -0.00015 -0.00013 0.00011 0.00017 74 4XZ -0.00003 -0.00007 -0.00011 0.00013 0.00000 75 4YZ 0.00039 -0.00015 0.00017 0.00000 -0.00035 76 6 C 1S -0.00307 -0.00136 0.00111 -0.00101 0.00544 77 2S 0.00529 0.00187 -0.00192 0.00200 -0.01024 78 2PX -0.00289 -0.00112 -0.00642 0.00673 0.00206 79 2PY -0.00451 0.00500 -0.00298 0.00285 -0.00892 80 2PZ -0.00856 0.00841 0.00150 -0.00156 0.00453 81 3S 0.00528 0.00259 -0.00239 0.00222 -0.01318 82 3PX -0.00112 -0.00058 -0.00321 0.00301 0.00126 83 3PY -0.00150 0.00309 -0.00166 0.00195 -0.00490 84 3PZ -0.00355 0.00340 0.00097 -0.00032 0.00285 85 4XX -0.00054 0.00025 -0.00020 0.00024 0.00005 86 4YY 0.00051 -0.00043 0.00034 0.00014 0.00031 87 4ZZ -0.00021 0.00021 -0.00004 -0.00043 0.00009 88 4XY 0.00018 0.00011 0.00002 -0.00017 0.00018 89 4XZ -0.00011 -0.00041 -0.00025 0.00055 -0.00015 90 4YZ 0.00041 -0.00018 0.00018 0.00003 0.00030 91 7 H 1S 0.01087 -0.00483 0.00811 0.00357 0.01044 92 2S 0.01117 -0.00363 0.00771 0.00327 0.00967 93 8 H 1S -0.00169 -0.00063 -0.00194 -0.00642 0.00120 94 2S -0.00120 0.00161 -0.00154 -0.00788 0.00168 95 9 H 1S 0.00109 0.00172 -0.00539 0.00390 -0.00405 96 2S 0.00227 0.00286 -0.00457 0.00262 -0.00500 97 10 H 1S -0.00080 -0.00049 -0.00162 -0.00043 -0.00076 98 2S -0.00181 -0.00076 -0.00231 -0.00019 -0.00103 99 11 H 1S 0.00039 0.00022 -0.00047 -0.00120 0.00017 100 2S 0.00032 0.00054 -0.00095 -0.00223 0.00019 101 12 H 1S -0.00032 0.00049 -0.00058 0.00013 -0.00006 102 2S -0.00063 0.00059 -0.00034 -0.00071 0.00015 103 13 H 1S 0.00100 -0.00060 0.00092 0.00011 0.00016 104 2S 0.00176 -0.00129 0.00204 -0.00024 0.00027 105 14 H 1S -0.00273 0.00161 -0.00090 -0.00011 -0.00059 106 2S -0.00366 0.00215 -0.00166 -0.00021 -0.00127 107 15 H 1S -0.00137 0.00583 0.00237 -0.00384 -0.00183 108 2S -0.00249 0.00511 0.00200 -0.00508 0.00138 109 16 H 1S -0.00277 0.00153 -0.00441 0.00478 -0.00171 110 2S -0.00471 0.00033 -0.00349 0.00408 0.00043 111 17 C 1S -0.00077 0.00009 0.00031 -0.00007 -0.00163 112 2S 0.00164 -0.00019 -0.00045 0.00045 0.00330 113 2PX -0.00105 0.00070 0.00003 0.00020 -0.00178 114 2PY 0.00402 -0.00136 -0.00369 0.00064 0.00849 115 2PZ 0.00057 0.00040 -0.00036 -0.00050 0.00210 116 3S 0.00327 -0.00020 0.00110 0.00032 0.00599 117 3PX -0.00037 -0.00006 -0.00012 0.00046 -0.00116 118 3PY 0.00327 -0.00170 -0.00100 0.00139 0.00458 119 3PZ -0.00034 0.00075 -0.00023 -0.00062 0.00093 120 4XX -0.00018 0.00006 0.00014 0.00005 -0.00021 121 4YY -0.00022 0.00023 -0.00023 -0.00024 0.00026 122 4ZZ 0.00029 -0.00025 0.00012 0.00008 -0.00023 123 4XY -0.00001 -0.00019 0.00003 0.00010 -0.00005 124 4XZ -0.00014 0.00006 0.00001 0.00002 -0.00006 125 4YZ 0.00000 -0.00020 -0.00013 -0.00023 -0.00001 126 18 C 1S 0.00202 -0.00358 0.00171 0.00484 -0.00202 127 2S -0.00456 0.00593 -0.00315 -0.00907 0.00405 128 2PX 0.00227 -0.00768 0.00118 0.00257 -0.00470 129 2PY -0.00491 0.00333 0.00365 -0.00472 -0.00650 130 2PZ -0.00530 -0.00328 -0.00412 -0.00859 0.00463 131 3S -0.00786 0.00812 -0.00426 -0.01115 0.00337 132 3PX 0.00167 -0.00415 0.00046 0.00174 -0.00236 133 3PY -0.00158 0.00141 0.00203 -0.00281 -0.00229 134 3PZ -0.00301 -0.00068 -0.00222 -0.00457 0.00201 135 4XX -0.00049 -0.00035 0.00001 -0.00002 -0.00036 136 4YY 0.00047 -0.00024 0.00009 0.00034 0.00047 137 4ZZ 0.00025 0.00036 0.00010 0.00002 -0.00029 138 4XY 0.00004 -0.00020 -0.00006 -0.00010 -0.00024 139 4XZ 0.00022 0.00024 0.00015 0.00016 -0.00013 140 4YZ 0.00002 -0.00030 0.00013 -0.00009 0.00043 141 19 H 1S -0.00107 0.00121 0.00064 -0.00013 -0.00144 142 2S -0.00162 0.00165 0.00040 -0.00037 -0.00185 143 20 H 1S -0.00011 -0.00084 0.00072 -0.00020 -0.00162 144 2S -0.00009 -0.00156 0.00033 -0.00067 -0.00235 145 21 H 1S 0.00022 0.00688 0.00154 -0.00015 -0.00226 146 2S 0.00228 0.00495 0.00171 0.00228 -0.00358 147 22 H 1S -0.00253 -0.00237 -0.00014 -0.00312 -0.00292 148 2S -0.00199 -0.00389 0.00043 -0.00021 -0.00360 16 17 18 19 20 16 2 C 1S 2.05148 17 2S -0.05400 0.30611 18 2PX -0.00002 0.00236 0.38740 19 2PY -0.00188 0.00021 -0.00238 0.39022 20 2PZ -0.00084 -0.00057 -0.00424 -0.00659 0.39955 21 3S -0.18644 0.28319 0.02395 -0.01658 0.00736 22 3PX -0.00168 0.00016 0.17925 -0.00209 -0.00090 23 3PY 0.00126 0.00318 0.00136 0.17427 -0.00318 24 3PZ -0.00067 0.00117 0.00301 0.00092 0.17473 25 4XX -0.01540 -0.00542 0.01277 -0.00253 0.00785 26 4YY -0.01665 -0.00282 -0.00601 0.00187 -0.01574 27 4ZZ -0.01739 -0.00097 -0.01082 0.00594 0.00926 28 4XY 0.00103 -0.00187 -0.00092 -0.00885 -0.00248 29 4XZ 0.00108 -0.00222 0.01021 -0.00238 -0.01432 30 4YZ 0.00104 -0.00244 -0.00247 -0.01701 0.00953 31 3 C 1S 0.01040 -0.01908 0.01841 0.05466 0.02767 32 2S -0.01902 0.02973 -0.03939 -0.10984 -0.05822 33 2PX -0.02263 0.04337 -0.02425 -0.09013 -0.04489 34 2PY -0.05148 0.10627 -0.08534 -0.21569 -0.11959 35 2PZ -0.03014 0.06190 -0.05163 -0.12534 -0.06109 36 3S 0.00441 0.00815 -0.02376 -0.12499 -0.05558 37 3PX -0.00594 0.01593 -0.01161 -0.04003 -0.01917 38 3PY -0.01076 0.03250 -0.04340 -0.09539 -0.06779 39 3PZ -0.00763 0.02082 -0.02916 -0.06014 -0.02739 40 4XX 0.00130 -0.00309 0.00798 0.00293 0.00156 41 4YY -0.00430 0.00705 -0.00585 0.00260 -0.00828 42 4ZZ 0.00053 -0.00195 -0.00097 0.00175 0.00946 43 4XY -0.00281 0.00551 0.00484 -0.00593 -0.00461 44 4XZ -0.00144 0.00283 0.00343 -0.00352 -0.00060 45 4YZ -0.00379 0.00708 -0.00445 -0.00829 0.00309 46 4 C 1S -0.00251 0.00477 -0.00004 -0.01158 0.00121 47 2S 0.00477 -0.01190 0.00152 0.02841 -0.00040 48 2PX -0.00004 0.00152 -0.00630 -0.00489 0.01060 49 2PY 0.01158 -0.02841 0.00489 0.05118 0.00651 50 2PZ 0.00121 -0.00040 0.01060 -0.00651 0.00156 51 3S 0.00631 -0.01076 -0.01284 0.05146 -0.01949 52 3PX -0.00070 0.00176 -0.00946 -0.01431 0.02161 53 3PY 0.00798 -0.01638 -0.00475 0.04213 0.00061 54 3PZ 0.00082 -0.00051 0.01166 -0.01538 0.00291 55 4XX 0.00044 -0.00113 0.00108 0.00354 0.00135 56 4YY -0.00172 0.00314 -0.00260 -0.00914 -0.00320 57 4ZZ 0.00030 -0.00104 0.00037 0.00311 0.00189 58 4XY -0.00024 0.00082 -0.00020 -0.00137 -0.00028 59 4XZ 0.00041 -0.00082 -0.00009 0.00187 0.00096 60 4YZ -0.00080 0.00188 -0.00142 -0.00348 -0.00051 61 5 C 1S -0.00175 0.00325 0.00072 -0.00569 -0.00091 62 2S 0.00367 -0.00465 -0.00622 0.01323 0.00442 63 2PX -0.00579 0.01283 0.00042 -0.02447 -0.00977 64 2PY 0.00339 -0.00463 -0.01351 0.00603 -0.00167 65 2PZ -0.00039 -0.00216 -0.01267 -0.00450 -0.00162 66 3S 0.00415 -0.00974 0.01859 0.01685 -0.00907 67 3PX -0.00384 0.00899 -0.00361 -0.02090 0.00255 68 3PY 0.00121 -0.00368 0.00446 -0.00803 -0.00510 69 3PZ 0.00086 -0.00400 -0.02158 0.00751 0.00389 70 4XX 0.00011 -0.00012 0.00041 0.00123 0.00090 71 4YY -0.00011 -0.00011 -0.00149 -0.00052 -0.00096 72 4ZZ -0.00017 0.00064 0.00010 -0.00052 0.00025 73 4XY -0.00006 0.00058 -0.00059 -0.00053 0.00026 74 4XZ -0.00019 0.00044 0.00048 0.00017 0.00040 75 4YZ 0.00007 -0.00028 -0.00110 -0.00019 -0.00035 76 6 C 1S -0.00287 0.00517 0.00742 -0.00450 0.00865 77 2S 0.00492 -0.01383 -0.01786 0.00930 -0.01971 78 2PX -0.00889 0.02033 0.01903 -0.00319 0.02143 79 2PY 0.00734 -0.01825 -0.01854 0.01617 -0.01935 80 2PZ -0.00392 0.00936 0.02737 -0.00915 0.00068 81 3S 0.01003 -0.01475 -0.03335 0.03695 -0.04551 82 3PX -0.00624 0.00951 0.00933 0.00348 0.00882 83 3PY 0.00590 -0.01309 -0.02025 0.02464 -0.01926 84 3PZ -0.00254 0.00258 0.02439 -0.01428 -0.00769 85 4XX -0.00118 0.00211 0.00399 -0.00140 0.00275 86 4YY 0.00004 -0.00071 -0.00133 0.00008 -0.00029 87 4ZZ 0.00014 -0.00065 -0.00003 0.00072 -0.00093 88 4XY 0.00106 -0.00222 -0.00600 0.00161 -0.00229 89 4XZ -0.00118 0.00260 0.00687 -0.00150 0.00301 90 4YZ 0.00004 0.00015 -0.00138 0.00017 -0.00010 91 7 H 1S 0.00955 -0.02007 -0.03060 -0.01591 -0.01275 92 2S 0.01098 -0.02102 -0.06249 -0.03106 -0.02727 93 8 H 1S -0.05234 0.10015 -0.13553 0.03660 0.22630 94 2S -0.00567 0.01934 -0.12931 0.03160 0.20660 95 9 H 1S -0.05280 0.10231 -0.04071 0.20698 -0.16273 96 2S -0.00704 0.02250 -0.03862 0.18870 -0.15093 97 10 H 1S 0.00841 -0.01844 0.02637 0.01869 0.00918 98 2S 0.00950 -0.01831 0.05510 0.03719 0.01984 99 11 H 1S 0.00777 -0.02045 0.00228 0.01754 0.03080 100 2S 0.01047 -0.02366 -0.00946 0.03632 0.06565 101 12 H 1S 0.00181 -0.00311 0.00885 0.00733 -0.00004 102 2S 0.00080 -0.00171 0.00457 0.00414 0.01312 103 13 H 1S -0.00750 0.01610 -0.01238 -0.03188 -0.01144 104 2S -0.00928 0.02111 -0.01845 -0.05672 -0.01337 105 14 H 1S -0.00098 0.00063 0.00161 -0.00153 -0.00251 106 2S -0.00079 -0.00085 0.00484 -0.00433 -0.00932 107 15 H 1S 0.00494 -0.01137 -0.01371 0.00296 -0.01693 108 2S 0.00368 -0.00881 -0.02582 0.00429 -0.00176 109 16 H 1S -0.00755 0.01583 0.03149 -0.00397 0.01562 110 2S -0.01009 0.02357 0.05610 -0.01356 0.03410 111 17 C 1S -0.00012 0.00001 0.00022 -0.00064 0.00116 112 2S 0.00039 0.00253 0.00298 -0.00068 -0.00214 113 2PX 0.00005 -0.00313 -0.00137 -0.00043 0.00069 114 2PY 0.00018 0.00290 -0.00005 0.00689 -0.00124 115 2PZ 0.00142 0.00057 -0.00093 -0.00078 0.00236 116 3S -0.00074 -0.00040 -0.01357 0.00895 -0.00906 117 3PX 0.00069 0.00033 0.00557 -0.00470 -0.00496 118 3PY -0.00151 0.00292 0.00212 0.00386 0.00020 119 3PZ 0.00072 -0.00018 -0.00102 0.00161 0.00252 120 4XX 0.00012 0.00006 0.00098 0.00000 0.00055 121 4YY 0.00009 -0.00003 -0.00030 -0.00006 0.00009 122 4ZZ -0.00002 0.00026 -0.00069 -0.00033 -0.00033 123 4XY -0.00035 0.00108 0.00193 0.00005 -0.00030 124 4XZ -0.00014 0.00019 0.00014 -0.00059 0.00007 125 4YZ 0.00000 -0.00022 -0.00113 0.00042 0.00003 126 18 C 1S -0.00299 0.00568 0.00994 -0.00118 -0.00570 127 2S 0.00503 -0.01256 -0.02365 0.00414 0.01075 128 2PX -0.01201 0.02797 0.04192 -0.00333 -0.01037 129 2PY 0.00304 -0.01035 -0.01389 -0.00560 0.00912 130 2PZ 0.00194 -0.00591 -0.02135 0.00993 0.00241 131 3S 0.01181 -0.01991 -0.03816 0.00605 0.04640 132 3PX -0.00942 0.01638 0.02621 0.00429 -0.00970 133 3PY 0.00116 -0.00625 -0.01555 -0.00162 0.01056 134 3PZ 0.00122 -0.00240 -0.02196 0.01451 0.00828 135 4XX -0.00200 0.00373 0.00971 -0.00111 -0.00034 136 4YY -0.00025 0.00029 -0.00021 0.00030 -0.00045 137 4ZZ 0.00107 -0.00281 -0.00663 0.00084 0.00019 138 4XY -0.00008 0.00028 -0.00084 -0.00056 0.00007 139 4XZ 0.00039 -0.00067 -0.00375 0.00008 -0.00051 140 4YZ -0.00016 0.00021 0.00028 -0.00043 -0.00023 141 19 H 1S 0.00144 -0.00441 -0.00332 -0.00038 0.00238 142 2S 0.00208 -0.00736 -0.00501 0.00344 0.00931 143 20 H 1S -0.00106 0.00134 -0.00038 -0.00097 -0.00136 144 2S -0.00191 0.00245 -0.00152 -0.00153 0.00232 145 21 H 1S 0.00635 -0.01462 -0.02561 -0.00021 0.00515 146 2S 0.00570 -0.01242 -0.03621 0.00876 -0.00848 147 22 H 1S -0.00750 0.01578 0.03104 -0.00394 0.00030 148 2S -0.01000 0.02308 0.05615 -0.01249 -0.00600 21 22 23 24 25 21 3S 0.29435 22 3PX 0.01345 0.08800 23 3PY -0.00833 0.00091 0.08125 24 3PZ 0.00434 0.00293 0.00192 0.07847 25 4XX -0.00395 0.00517 -0.00123 0.00323 0.00120 26 4YY -0.00231 -0.00251 0.00125 -0.00661 -0.00050 27 4ZZ -0.00040 -0.00465 0.00242 0.00404 -0.00015 28 4XY -0.00236 -0.00023 -0.00355 -0.00099 0.00015 29 4XZ -0.00251 0.00452 -0.00097 -0.00591 0.00013 30 4YZ -0.00190 -0.00072 -0.00731 0.00416 0.00025 31 3 C 1S 0.00481 0.00292 0.01264 0.00626 0.00099 32 2S 0.00719 -0.01023 -0.03615 -0.01786 -0.00287 33 2PX 0.06092 -0.00036 -0.03638 -0.01777 -0.00943 34 2PY 0.10051 -0.04165 -0.10265 -0.05718 -0.00281 35 2PZ 0.06379 -0.03086 -0.05312 -0.03174 -0.00233 36 3S -0.01394 -0.00252 -0.03982 -0.01602 -0.00212 37 3PX 0.02293 -0.00072 -0.01536 -0.00749 -0.00416 38 3PY 0.02560 -0.01999 -0.04412 -0.03076 -0.00161 39 3PZ 0.02080 -0.01619 -0.02468 -0.01502 -0.00098 40 4XX -0.00427 0.00293 0.00145 0.00082 0.00079 41 4YY 0.00790 -0.00331 0.00071 -0.00418 -0.00058 42 4ZZ -0.00184 0.00068 0.00080 0.00443 -0.00008 43 4XY 0.00590 0.00235 -0.00293 -0.00220 0.00007 44 4XZ 0.00287 0.00120 -0.00139 -0.00023 0.00015 45 4YZ 0.00724 -0.00249 -0.00400 0.00114 -0.00004 46 4 C 1S 0.00631 -0.00070 -0.00798 0.00082 0.00044 47 2S -0.01076 0.00176 0.01638 -0.00051 -0.00113 48 2PX -0.01285 -0.00946 0.00475 0.01166 0.00108 49 2PY -0.05146 0.01431 0.04212 0.01538 -0.00354 50 2PZ -0.01949 0.02161 -0.00062 0.00291 0.00135 51 3S -0.00970 -0.00202 0.02638 -0.00786 -0.00278 52 3PX -0.00202 -0.00526 -0.00335 0.01249 0.00056 53 3PY -0.02638 0.00335 0.02581 0.00601 -0.00201 54 3PZ -0.00786 0.01249 -0.00601 0.00215 0.00089 55 4XX -0.00278 0.00056 0.00201 0.00089 0.00023 56 4YY 0.00411 -0.00186 -0.00428 -0.00169 -0.00018 57 4ZZ -0.00064 0.00069 0.00096 0.00063 0.00003 58 4XY 0.00107 -0.00039 -0.00094 -0.00014 -0.00005 59 4XZ -0.00068 -0.00114 0.00095 0.00066 0.00007 60 4YZ 0.00328 -0.00206 -0.00257 -0.00088 0.00014 61 5 C 1S 0.00573 0.00090 -0.00368 -0.00222 -0.00005 62 2S -0.02046 -0.00493 0.01210 0.00476 -0.00002 63 2PX 0.02415 0.00562 -0.01673 -0.01164 -0.00123 64 2PY -0.02427 -0.01541 0.00813 0.00879 -0.00061 65 2PZ 0.01940 -0.01333 -0.00624 -0.00103 -0.00045 66 3S -0.03129 0.00387 0.01581 0.00041 0.00093 67 3PX 0.01488 0.00265 -0.01167 -0.00187 -0.00128 68 3PY -0.01121 -0.00251 -0.00088 0.00114 0.00005 69 3PZ 0.00104 -0.01203 0.00350 0.00231 -0.00077 70 4XX -0.00050 0.00085 0.00075 0.00056 -0.00001 71 4YY 0.00077 -0.00141 -0.00074 -0.00086 -0.00005 72 4ZZ 0.00141 0.00046 -0.00044 0.00005 -0.00001 73 4XY 0.00055 -0.00054 -0.00013 0.00012 0.00011 74 4XZ 0.00194 -0.00011 0.00043 0.00037 -0.00002 75 4YZ 0.00043 -0.00096 -0.00070 0.00005 0.00001 76 6 C 1S 0.00788 0.00573 -0.00150 0.00557 0.00014 77 2S -0.00805 -0.01084 -0.00160 -0.01039 -0.00096 78 2PX 0.05030 0.02454 0.01255 0.01292 0.00098 79 2PY -0.02867 -0.00917 0.00222 -0.01334 -0.00079 80 2PZ 0.01719 0.03293 -0.00498 -0.00520 0.00017 81 3S -0.00194 -0.01931 0.00546 -0.02228 -0.00240 82 3PX 0.02037 0.01019 0.00851 0.00524 0.00069 83 3PY -0.02294 -0.00771 0.00965 -0.01014 -0.00161 84 3PZ 0.00297 0.01859 -0.00489 -0.00564 0.00063 85 4XX 0.00392 0.00342 -0.00016 0.00132 0.00007 86 4YY -0.00169 -0.00137 0.00019 0.00001 0.00004 87 4ZZ -0.00202 -0.00050 0.00009 -0.00073 0.00010 88 4XY -0.00281 -0.00289 0.00092 -0.00087 -0.00015 89 4XZ 0.00399 0.00345 0.00012 0.00192 0.00023 90 4YZ 0.00003 -0.00014 0.00050 0.00038 -0.00021 91 7 H 1S -0.04886 -0.01848 0.00138 -0.00317 0.00201 92 2S -0.04587 -0.03017 -0.00489 -0.00865 -0.00106 93 8 H 1S 0.09104 -0.06185 0.01595 0.09752 -0.00179 94 2S 0.01233 -0.05773 0.01240 0.08733 -0.00067 95 9 H 1S 0.08331 -0.02036 0.09300 -0.06911 -0.00782 96 2S 0.00693 -0.01961 0.08354 -0.06447 -0.00657 97 10 H 1S -0.03777 0.00756 0.01124 0.00631 0.00605 98 2S -0.03012 0.01921 0.01725 0.00977 0.00676 99 11 H 1S -0.02670 0.01195 0.01139 0.01938 -0.00148 100 2S -0.02583 0.00512 0.01638 0.03141 -0.00086 101 12 H 1S -0.00671 0.01656 0.00184 -0.00220 0.00006 102 2S -0.00579 0.01544 -0.00001 0.00414 0.00012 103 13 H 1S 0.03753 -0.01877 -0.02485 -0.01321 0.00049 104 2S 0.04061 -0.02216 -0.03637 -0.01300 0.00052 105 14 H 1S 0.01180 0.00304 -0.00256 -0.00657 -0.00037 106 2S 0.01197 0.00304 -0.00428 -0.00985 -0.00061 107 15 H 1S -0.01951 -0.00393 -0.00725 -0.01319 -0.00086 108 2S -0.01999 -0.00901 -0.00427 -0.00648 -0.00065 109 16 H 1S 0.03892 0.02840 0.00502 0.00808 0.00095 110 2S 0.04439 0.04007 0.00192 0.01781 0.00191 111 17 C 1S 0.00128 -0.00100 -0.00149 0.00149 0.00015 112 2S -0.00708 0.00083 0.00280 -0.00150 0.00008 113 2PX 0.00567 -0.00433 -0.00927 -0.00217 -0.00024 114 2PY -0.01681 -0.00643 0.02039 0.00302 -0.00091 115 2PZ -0.02883 0.00353 0.00269 -0.00149 -0.00034 116 3S -0.01815 -0.00303 0.00877 -0.00364 -0.00041 117 3PX 0.00425 -0.00142 -0.00640 -0.00365 0.00025 118 3PY -0.00620 -0.00141 0.01122 0.00327 -0.00067 119 3PZ -0.01183 0.00318 0.00114 -0.00039 -0.00026 120 4XX -0.00001 0.00050 -0.00049 0.00026 0.00002 121 4YY -0.00021 -0.00029 0.00032 -0.00012 0.00002 122 4ZZ 0.00134 -0.00030 -0.00034 -0.00005 -0.00002 123 4XY 0.00216 0.00155 0.00036 0.00042 -0.00006 124 4XZ 0.00178 0.00014 -0.00064 -0.00008 0.00000 125 4YZ 0.00093 -0.00107 0.00011 0.00026 0.00010 126 18 C 1S 0.00881 0.00588 -0.00106 -0.00147 -0.00094 127 2S -0.01720 -0.01245 0.00344 0.00201 0.00142 128 2PX 0.06708 0.03659 -0.00071 0.01382 -0.00404 129 2PY 0.00716 -0.00007 -0.01873 0.00088 0.00151 130 2PZ 0.00561 -0.01844 0.00491 0.00147 0.00367 131 3S -0.02025 -0.01772 0.00084 0.01356 0.00155 132 3PX 0.03200 0.01808 0.00311 0.00484 -0.00155 133 3PY -0.00068 -0.00433 -0.00785 0.00341 0.00061 134 3PZ 0.00351 -0.01243 0.00590 0.00338 0.00108 135 4XX 0.00655 0.00536 -0.00085 0.00061 0.00013 136 4YY -0.00093 -0.00019 0.00088 0.00000 -0.00009 137 4ZZ -0.00446 -0.00384 -0.00013 -0.00067 0.00002 138 4XY 0.00152 0.00017 -0.00012 0.00066 -0.00019 139 4XZ -0.00051 -0.00082 0.00005 -0.00005 -0.00038 140 4YZ 0.00101 -0.00007 0.00003 0.00014 0.00016 141 19 H 1S -0.00365 -0.00322 -0.00790 -0.00207 0.00023 142 2S -0.00712 -0.00419 -0.00509 0.00143 0.00032 143 20 H 1S 0.02008 -0.00043 -0.00337 0.00080 0.00046 144 2S 0.02619 -0.00141 -0.00441 0.00292 0.00030 145 21 H 1S -0.02998 -0.01050 -0.00439 -0.00445 -0.00081 146 2S -0.02823 -0.01562 -0.00022 -0.00891 -0.00204 147 22 H 1S 0.04469 0.02569 -0.00418 0.01009 -0.00096 148 2S 0.05229 0.03737 -0.00745 0.00748 -0.00067 26 27 28 29 30 26 4YY 0.00121 27 4ZZ -0.00013 0.00098 28 4XY 0.00009 -0.00025 0.00066 29 4XZ 0.00041 -0.00059 0.00024 0.00120 30 4YZ -0.00045 0.00017 0.00045 -0.00031 0.00125 31 3 C 1S -0.00390 0.00044 -0.00304 -0.00170 -0.00382 32 2S 0.00675 -0.00183 0.00569 0.00309 0.00701 33 2PX 0.00466 0.00111 -0.00439 -0.00326 0.00441 34 2PY -0.00199 -0.00072 0.00628 0.00433 0.00778 35 2PZ 0.00770 -0.00958 0.00482 0.00055 -0.00316 36 3S 0.00652 -0.00266 0.00647 0.00369 0.00793 37 3PX 0.00203 0.00053 -0.00187 -0.00149 0.00209 38 3PY -0.00013 -0.00037 0.00362 0.00293 0.00343 39 3PZ 0.00353 -0.00430 0.00255 -0.00009 -0.00102 40 4XX -0.00031 -0.00034 0.00031 0.00040 -0.00021 41 4YY 0.00051 -0.00016 -0.00018 -0.00005 -0.00059 42 4ZZ -0.00050 0.00075 -0.00036 -0.00045 0.00054 43 4XY -0.00012 -0.00023 0.00013 0.00032 0.00010 44 4XZ 0.00007 -0.00043 0.00013 0.00013 -0.00015 45 4YZ -0.00035 0.00014 0.00017 -0.00019 0.00046 46 4 C 1S -0.00172 0.00030 0.00024 0.00041 0.00080 47 2S 0.00314 -0.00104 -0.00082 -0.00082 -0.00188 48 2PX -0.00260 0.00037 0.00020 -0.00009 0.00142 49 2PY 0.00914 -0.00311 -0.00137 -0.00187 -0.00348 50 2PZ -0.00320 0.00189 0.00028 0.00096 0.00051 51 3S 0.00411 -0.00064 -0.00107 -0.00068 -0.00328 52 3PX -0.00186 0.00069 0.00039 -0.00114 0.00206 53 3PY 0.00428 -0.00096 -0.00094 -0.00095 -0.00257 54 3PZ -0.00169 0.00063 0.00014 0.00066 0.00088 55 4XX -0.00018 0.00003 0.00005 0.00007 -0.00014 56 4YY 0.00026 -0.00024 0.00022 0.00007 0.00029 57 4ZZ -0.00024 0.00033 -0.00015 -0.00010 0.00006 58 4XY -0.00022 0.00015 -0.00005 -0.00003 0.00012 59 4XZ 0.00007 -0.00010 0.00003 -0.00001 -0.00004 60 4YZ -0.00029 -0.00006 0.00012 0.00004 0.00002 61 5 C 1S -0.00014 -0.00013 -0.00016 -0.00021 0.00017 62 2S 0.00006 0.00056 0.00094 0.00030 -0.00010 63 2PX 0.00102 0.00034 0.00077 0.00014 0.00076 64 2PY 0.00063 0.00036 0.00149 -0.00014 0.00025 65 2PZ 0.00080 -0.00068 0.00017 -0.00088 0.00048 66 3S 0.00071 -0.00092 0.00175 0.00278 -0.00119 67 3PX 0.00065 0.00037 0.00048 -0.00025 0.00101 68 3PY 0.00044 -0.00056 0.00075 0.00017 0.00037 69 3PZ 0.00057 0.00063 0.00047 -0.00125 0.00073 70 4XX -0.00002 0.00002 0.00002 -0.00008 0.00001 71 4YY 0.00007 0.00004 -0.00027 0.00013 -0.00012 72 4ZZ -0.00004 0.00001 0.00017 -0.00011 0.00010 73 4XY -0.00025 0.00011 0.00012 0.00001 0.00014 74 4XZ 0.00007 -0.00013 -0.00001 -0.00007 0.00001 75 4YZ -0.00006 0.00001 0.00006 0.00002 0.00000 76 6 C 1S -0.00062 -0.00060 0.00088 -0.00112 0.00101 77 2S 0.00113 0.00070 -0.00192 0.00229 -0.00212 78 2PX -0.00139 -0.00092 0.00161 -0.00284 0.00273 79 2PY 0.00137 0.00169 -0.00541 0.00523 -0.00390 80 2PZ -0.00098 -0.00106 0.00379 -0.00318 0.00205 81 3S 0.00209 0.00087 -0.00262 0.00293 -0.00445 82 3PX -0.00071 -0.00035 0.00068 -0.00121 0.00105 83 3PY 0.00166 0.00130 -0.00279 0.00277 -0.00282 84 3PZ -0.00012 -0.00134 0.00197 -0.00075 0.00111 85 4XX -0.00019 -0.00009 0.00015 -0.00022 0.00022 86 4YY 0.00008 0.00005 0.00009 0.00026 0.00003 87 4ZZ -0.00002 0.00000 -0.00009 -0.00013 -0.00007 88 4XY 0.00019 0.00008 0.00007 -0.00017 -0.00002 89 4XZ -0.00022 -0.00020 -0.00003 0.00010 0.00010 90 4YZ 0.00007 0.00005 0.00029 -0.00014 0.00013 91 7 H 1S 0.00095 0.00016 0.00662 0.00332 0.00317 92 2S 0.00244 0.00065 0.00680 0.00228 0.00354 93 8 H 1S -0.00762 0.00989 -0.00303 -0.01345 0.00421 94 2S -0.00693 0.00961 -0.00268 -0.01282 0.00517 95 9 H 1S 0.00791 0.00028 -0.00478 0.00289 -0.01394 96 2S 0.00841 -0.00003 -0.00452 0.00369 -0.01292 97 10 H 1S -0.00119 -0.00205 0.00483 0.00382 -0.00041 98 2S -0.00291 -0.00234 0.00303 0.00318 -0.00204 99 11 H 1S -0.00224 0.00653 -0.00206 -0.00108 0.00613 100 2S -0.00423 0.00743 -0.00321 -0.00324 0.00476 101 12 H 1S -0.00098 0.00158 -0.00048 0.00016 -0.00019 102 2S -0.00213 0.00272 -0.00061 -0.00055 0.00099 103 13 H 1S -0.00180 0.00001 0.00083 0.00041 0.00124 104 2S -0.00211 -0.00022 0.00157 0.00062 0.00220 105 14 H 1S 0.00086 -0.00030 -0.00097 0.00026 -0.00048 106 2S 0.00160 -0.00084 -0.00196 0.00038 -0.00106 107 15 H 1S 0.00065 0.00049 0.00038 -0.00037 -0.00085 108 2S 0.00008 0.00117 0.00053 -0.00212 0.00009 109 16 H 1S -0.00142 -0.00098 0.00101 -0.00151 0.00148 110 2S -0.00254 -0.00149 0.00125 -0.00176 0.00223 111 17 C 1S -0.00004 -0.00004 -0.00035 -0.00014 -0.00017 112 2S 0.00018 0.00031 0.00089 0.00054 0.00019 113 2PX 0.00026 -0.00051 -0.00068 -0.00020 -0.00004 114 2PY 0.00076 0.00031 0.00100 0.00108 0.00057 115 2PZ -0.00035 0.00133 0.00086 -0.00022 0.00071 116 3S 0.00036 0.00112 0.00258 0.00018 0.00065 117 3PX 0.00014 -0.00086 -0.00035 0.00041 -0.00032 118 3PY 0.00047 0.00019 0.00116 0.00087 0.00061 119 3PZ -0.00048 0.00102 0.00035 -0.00038 0.00053 120 4XX -0.00005 -0.00003 -0.00003 -0.00003 0.00002 121 4YY 0.00000 -0.00002 -0.00004 -0.00004 -0.00001 122 4ZZ 0.00002 -0.00001 0.00003 0.00003 -0.00002 123 4XY 0.00002 -0.00002 0.00008 0.00022 -0.00004 124 4XZ 0.00000 -0.00004 -0.00003 -0.00004 0.00002 125 4YZ -0.00001 -0.00005 -0.00009 -0.00015 -0.00003 126 18 C 1S 0.00013 -0.00033 0.00030 0.00160 -0.00014 127 2S -0.00072 0.00032 -0.00056 -0.00335 0.00030 128 2PX 0.00186 0.00006 0.00125 0.00687 -0.00109 129 2PY -0.00122 -0.00020 -0.00037 -0.00290 0.00010 130 2PZ -0.00041 -0.00112 -0.00194 -0.00510 0.00046 131 3S -0.00212 0.00167 -0.00169 -0.00600 0.00100 132 3PX 0.00111 -0.00044 0.00052 0.00388 -0.00125 133 3PY -0.00065 0.00026 0.00024 -0.00204 0.00031 134 3PZ -0.00039 0.00035 -0.00118 -0.00343 0.00027 135 4XX -0.00012 -0.00026 -0.00005 0.00028 -0.00008 136 4YY 0.00009 0.00003 0.00023 0.00013 0.00005 137 4ZZ 0.00004 0.00017 -0.00012 -0.00012 -0.00005 138 4XY 0.00008 0.00009 -0.00005 0.00013 -0.00003 139 4XZ 0.00014 0.00019 0.00013 0.00006 0.00003 140 4YZ 0.00000 -0.00011 0.00014 -0.00005 0.00011 141 19 H 1S -0.00014 -0.00005 -0.00039 -0.00070 0.00009 142 2S -0.00037 0.00010 -0.00082 -0.00138 0.00023 143 20 H 1S 0.00002 -0.00049 -0.00034 -0.00015 -0.00035 144 2S -0.00012 -0.00033 -0.00075 -0.00048 -0.00014 145 21 H 1S -0.00040 0.00133 0.00011 -0.00072 -0.00007 146 2S 0.00059 0.00182 -0.00025 0.00043 -0.00067 147 22 H 1S 0.00018 -0.00040 0.00009 0.00228 -0.00057 148 2S -0.00008 -0.00110 0.00017 0.00338 -0.00037 31 32 33 34 35 31 3 C 1S 2.05110 32 2S -0.05321 0.30435 33 2PX 0.00137 -0.00132 0.40073 34 2PY 0.00000 0.00000 0.00000 0.38142 35 2PZ 0.00195 0.00129 -0.00599 0.00000 0.39545 36 3S -0.18515 0.27863 0.01619 0.00000 0.00931 37 3PX -0.00276 -0.00146 0.17613 0.00000 -0.00395 38 3PY 0.00000 0.00000 0.00000 0.17524 0.00000 39 3PZ -0.00052 -0.00132 0.00101 0.00000 0.18258 40 4XX -0.01791 0.00011 -0.02419 0.00000 0.00051 41 4YY -0.01439 -0.00735 0.00886 0.00000 0.01359 42 4ZZ -0.01719 -0.00195 0.01132 0.00000 -0.01946 43 4XY 0.00000 0.00000 0.00000 0.00948 0.00000 44 4XZ 0.00046 -0.00131 -0.00328 0.00000 0.01175 45 4YZ 0.00000 0.00000 0.00000 0.01216 0.00000 46 4 C 1S 0.01040 -0.01902 -0.02262 0.05148 -0.03014 47 2S -0.01908 0.02973 0.04337 -0.10627 0.06190 48 2PX 0.01841 -0.03938 -0.02424 0.08533 -0.05163 49 2PY -0.05466 0.10984 0.09012 -0.21570 0.12535 50 2PZ 0.02767 -0.05822 -0.04488 0.11960 -0.06109 51 3S 0.00481 0.00719 0.06091 -0.10051 0.06379 52 3PX 0.00292 -0.01023 -0.00036 0.04164 -0.03086 53 3PY -0.01264 0.03615 0.03637 -0.10266 0.05312 54 3PZ 0.00626 -0.01786 -0.01777 0.05718 -0.03174 55 4XX 0.00099 -0.00287 -0.00943 0.00281 -0.00233 56 4YY -0.00390 0.00675 0.00466 0.00199 0.00770 57 4ZZ 0.00044 -0.00183 0.00111 0.00072 -0.00958 58 4XY 0.00304 -0.00569 0.00440 0.00628 -0.00482 59 4XZ -0.00170 0.00309 -0.00326 -0.00433 0.00055 60 4YZ 0.00382 -0.00701 -0.00441 0.00778 0.00315 61 5 C 1S -0.00214 0.00419 0.00903 -0.00513 0.00294 62 2S 0.00450 -0.01118 -0.02053 0.01620 -0.01183 63 2PX -0.00850 0.02273 0.03327 -0.02183 0.02225 64 2PY 0.00554 -0.01089 -0.00535 0.01809 -0.00944 65 2PZ -0.00501 0.01309 0.01508 -0.01505 0.00283 66 3S 0.00257 -0.00555 -0.05241 0.00749 0.00920 67 3PX -0.00670 0.01403 0.04195 -0.01453 0.01719 68 3PY 0.00246 -0.00317 0.00758 0.00551 0.00515 69 3PZ -0.00372 0.00860 0.01975 -0.01020 -0.00994 70 4XX -0.00023 -0.00006 0.00080 -0.00101 0.00004 71 4YY -0.00029 0.00072 0.00057 -0.00094 0.00003 72 4ZZ -0.00023 0.00020 0.00034 0.00031 0.00003 73 4XY 0.00131 -0.00287 -0.00382 0.00615 -0.00380 74 4XZ -0.00070 0.00136 0.00203 -0.00353 0.00231 75 4YZ 0.00062 -0.00115 -0.00180 0.00247 -0.00131 76 6 C 1S -0.00170 0.00295 0.00427 0.00000 0.00262 77 2S 0.00332 -0.00298 -0.00636 0.00000 -0.00734 78 2PX -0.00242 0.00235 0.00718 0.00000 0.00597 79 2PY 0.00000 0.00000 0.00000 -0.01678 0.00000 80 2PZ -0.00492 0.00905 0.00940 0.00000 0.01281 81 3S 0.00689 -0.01435 -0.03106 0.00000 -0.00649 82 3PX 0.00050 0.00119 -0.00480 0.00000 -0.00094 83 3PY 0.00000 0.00000 0.00000 -0.01435 0.00000 84 3PZ -0.00388 0.00906 0.01044 0.00000 0.01371 85 4XX -0.00024 0.00047 0.00072 0.00000 0.00020 86 4YY -0.00016 0.00081 0.00068 0.00000 -0.00004 87 4ZZ 0.00029 -0.00063 -0.00092 0.00000 -0.00117 88 4XY 0.00000 0.00000 0.00000 0.00135 0.00000 89 4XZ 0.00006 -0.00044 -0.00076 0.00000 0.00010 90 4YZ 0.00000 0.00000 0.00000 0.00153 0.00000 91 7 H 1S -0.00724 0.01556 0.01492 0.02893 0.01628 92 2S -0.00879 0.02056 0.03014 0.04561 0.02989 93 8 H 1S 0.00793 -0.02036 0.00479 -0.02114 -0.02803 94 2S 0.01010 -0.02223 0.01121 -0.03799 -0.06339 95 9 H 1S 0.00850 -0.01860 -0.00511 -0.03408 0.00301 96 2S 0.01032 -0.01935 -0.01017 -0.06945 0.00526 97 10 H 1S -0.05308 0.10290 -0.26643 0.00001 -0.00267 98 2S -0.00864 0.02522 -0.24226 0.00001 -0.00055 99 11 H 1S -0.05213 0.09929 0.09063 0.00000 -0.25168 100 2S -0.00543 0.01975 0.08486 0.00000 -0.22436 101 12 H 1S 0.00793 -0.02036 0.00479 0.02114 -0.02803 102 2S 0.01010 -0.02223 0.01121 0.03799 -0.06339 103 13 H 1S 0.00850 -0.01860 -0.00511 0.03408 0.00300 104 2S 0.01032 -0.01935 -0.01017 0.06945 0.00526 105 14 H 1S -0.00724 0.01556 0.01492 -0.02893 0.01628 106 2S -0.00879 0.02056 0.03014 -0.04561 0.02990 107 15 H 1S 0.00022 0.00178 0.00115 0.00000 -0.00019 108 2S 0.00004 0.00091 0.00473 0.00000 -0.00573 109 16 H 1S -0.00048 -0.00039 -0.00028 0.00000 0.00184 110 2S -0.00078 -0.00212 -0.00069 0.00000 0.00088 111 17 C 1S -0.00160 0.00228 0.00372 -0.00485 -0.00163 112 2S 0.00240 -0.00551 -0.00954 0.01030 0.00615 113 2PX -0.00478 0.01109 0.01243 -0.01241 -0.00452 114 2PY -0.00222 0.00107 0.00115 -0.00205 0.00578 115 2PZ 0.00020 -0.00133 0.00331 0.01164 -0.01653 116 3S 0.00567 -0.00886 -0.01459 0.02805 -0.00404 117 3PX -0.00217 0.00289 -0.00293 -0.00196 0.00703 118 3PY -0.00226 0.00310 0.00388 0.00020 0.00035 119 3PZ 0.00038 -0.00169 0.00317 0.00833 -0.01904 120 4XX -0.00043 0.00028 0.00083 0.00012 -0.00148 121 4YY -0.00026 0.00007 -0.00043 -0.00079 0.00123 122 4ZZ 0.00008 -0.00029 -0.00067 0.00049 0.00084 123 4XY 0.00013 -0.00023 -0.00066 0.00071 0.00030 124 4XZ -0.00032 0.00068 0.00125 -0.00095 0.00049 125 4YZ 0.00035 -0.00070 -0.00089 0.00019 -0.00021 126 18 C 1S -0.00160 0.00228 0.00372 0.00485 -0.00163 127 2S 0.00240 -0.00551 -0.00954 -0.01030 0.00615 128 2PX -0.00478 0.01109 0.01243 0.01241 -0.00452 129 2PY 0.00222 -0.00107 -0.00115 -0.00205 -0.00578 130 2PZ 0.00020 -0.00133 0.00331 -0.01164 -0.01653 131 3S 0.00567 -0.00886 -0.01459 -0.02805 -0.00405 132 3PX -0.00217 0.00289 -0.00293 0.00196 0.00703 133 3PY 0.00226 -0.00310 -0.00387 0.00020 -0.00035 134 3PZ 0.00038 -0.00169 0.00316 -0.00833 -0.01903 135 4XX -0.00043 0.00028 0.00083 -0.00012 -0.00148 136 4YY -0.00026 0.00007 -0.00043 0.00079 0.00123 137 4ZZ 0.00008 -0.00029 -0.00067 -0.00049 0.00084 138 4XY -0.00013 0.00023 0.00066 0.00071 -0.00030 139 4XZ -0.00032 0.00068 0.00125 0.00095 0.00049 140 4YZ -0.00035 0.00070 0.00089 0.00019 0.00021 141 19 H 1S -0.00125 0.00341 0.00469 -0.00269 -0.00682 142 2S -0.00171 0.00464 0.01029 -0.01067 -0.01331 143 20 H 1S 0.00249 -0.00382 -0.00559 0.00021 0.00736 144 2S 0.00013 -0.00084 0.00307 -0.00461 -0.00123 145 21 H 1S 0.00249 -0.00381 -0.00558 -0.00021 0.00735 146 2S 0.00013 -0.00084 0.00307 0.00461 -0.00123 147 22 H 1S -0.00125 0.00341 0.00469 0.00269 -0.00682 148 2S -0.00171 0.00464 0.01028 0.01067 -0.01331 36 37 38 39 40 36 3S 0.28142 37 3PX 0.00862 0.07822 38 3PY 0.00000 0.00000 0.08701 39 3PZ 0.00611 0.00070 0.00000 0.08710 40 4XX 0.00087 -0.01059 0.00000 -0.00007 0.00190 41 4YY -0.00662 0.00376 0.00000 0.00616 -0.00061 42 4ZZ -0.00056 0.00508 0.00000 -0.00875 -0.00066 43 4XY 0.00000 0.00000 0.00389 0.00000 0.00000 44 4XZ -0.00100 -0.00153 0.00000 0.00508 0.00036 45 4YZ 0.00000 0.00000 0.00470 0.00000 0.00000 46 4 C 1S 0.00441 -0.00594 0.01076 -0.00763 0.00130 47 2S 0.00815 0.01593 -0.03250 0.02082 -0.00309 48 2PX -0.02376 -0.01160 0.04339 -0.02916 0.00798 49 2PY 0.12499 0.04003 -0.09539 0.06014 -0.00293 50 2PZ -0.05558 -0.01917 0.06779 -0.02739 0.00156 51 3S -0.01394 0.02293 -0.02560 0.02080 -0.00427 52 3PX -0.00252 -0.00072 0.01999 -0.01619 0.00293 53 3PY 0.03982 0.01536 -0.04412 0.02468 -0.00145 54 3PZ -0.01602 -0.00749 0.03076 -0.01503 0.00082 55 4XX -0.00212 -0.00416 0.00161 -0.00098 0.00079 56 4YY 0.00652 0.00203 0.00013 0.00353 -0.00031 57 4ZZ -0.00266 0.00053 0.00037 -0.00430 -0.00034 58 4XY -0.00647 0.00187 0.00362 -0.00255 -0.00031 59 4XZ 0.00369 -0.00149 -0.00293 -0.00009 0.00040 60 4YZ -0.00793 -0.00209 0.00343 0.00102 0.00021 61 5 C 1S 0.00224 0.00622 -0.00381 0.00133 -0.00143 62 2S -0.00399 -0.01165 0.01246 -0.00517 0.00292 63 2PX 0.02423 0.01588 -0.01962 0.02095 -0.00680 64 2PY -0.03892 -0.00329 0.03060 -0.01507 0.00069 65 2PZ 0.02256 0.00674 -0.02603 -0.00075 -0.00329 66 3S 0.00709 -0.02404 0.01014 0.00484 0.00554 67 3PX 0.01452 0.01835 -0.00909 0.01237 -0.00471 68 3PY -0.01187 0.00343 0.01100 -0.00138 -0.00006 69 3PZ 0.01475 0.00943 -0.01061 -0.00354 -0.00255 70 4XX -0.00068 0.00020 0.00075 -0.00057 0.00003 71 4YY 0.00141 0.00038 -0.00210 0.00020 -0.00020 72 4ZZ -0.00060 0.00009 0.00023 0.00047 -0.00009 73 4XY -0.00350 -0.00151 0.00358 -0.00187 0.00021 74 4XZ 0.00207 0.00095 -0.00223 0.00102 0.00000 75 4YZ -0.00346 -0.00125 0.00169 -0.00155 0.00009 76 6 C 1S 0.00682 0.00365 0.00000 0.00298 -0.00007 77 2S -0.02144 -0.00887 0.00000 -0.00931 0.00004 78 2PX 0.01776 0.00763 0.00000 0.01297 0.00030 79 2PY 0.00000 0.00000 -0.00779 0.00000 0.00000 80 2PZ 0.01961 0.00264 0.00000 0.01436 0.00057 81 3S -0.04456 -0.02088 0.00000 -0.01217 0.00078 82 3PX 0.00825 0.00047 0.00000 0.00454 0.00064 83 3PY 0.00000 0.00000 -0.00355 0.00000 0.00000 84 3PZ 0.01775 0.00444 0.00000 0.01111 0.00053 85 4XX 0.00102 0.00032 0.00000 0.00042 0.00010 86 4YY 0.00215 0.00043 0.00000 0.00021 -0.00016 87 4ZZ -0.00133 -0.00045 0.00000 -0.00063 0.00010 88 4XY 0.00000 0.00000 0.00104 0.00000 0.00000 89 4XZ -0.00007 -0.00021 0.00000 -0.00010 0.00028 90 4YZ 0.00000 0.00000 0.00149 0.00000 0.00000 91 7 H 1S 0.03838 0.00716 0.03177 0.01563 -0.00195 92 2S 0.04072 0.01497 0.04051 0.02125 -0.00297 93 8 H 1S -0.03411 0.00164 -0.02190 -0.01293 -0.00358 94 2S -0.03112 0.00520 -0.02545 -0.02626 -0.00370 95 9 H 1S -0.03740 -0.00396 -0.01426 -0.00309 -0.00140 96 2S -0.03280 -0.00579 -0.02691 -0.00092 -0.00084 97 10 H 1S 0.08657 -0.11732 0.00000 -0.00494 0.01729 98 2S 0.01451 -0.10655 0.00000 -0.00404 0.01638 99 11 H 1S 0.09133 0.04056 0.00000 -0.11515 -0.00572 100 2S 0.01469 0.03829 0.00000 -0.10062 -0.00637 101 12 H 1S -0.03411 0.00164 0.02190 -0.01293 -0.00358 102 2S -0.03112 0.00520 0.02545 -0.02625 -0.00370 103 13 H 1S -0.03740 -0.00396 0.01426 -0.00309 -0.00140 104 2S -0.03280 -0.00579 0.02691 -0.00093 -0.00084 105 14 H 1S 0.03838 0.00716 -0.03177 0.01564 -0.00195 106 2S 0.04072 0.01497 -0.04051 0.02125 -0.00297 107 15 H 1S -0.00705 -0.00403 0.00000 -0.00147 -0.00032 108 2S -0.00353 -0.00015 0.00000 -0.00142 -0.00105 109 16 H 1S 0.00422 -0.00014 0.00000 0.00549 0.00129 110 2S 0.00648 0.00049 0.00000 0.00403 0.00205 111 17 C 1S 0.00486 0.00369 -0.00399 -0.00352 -0.00065 112 2S -0.00452 -0.00317 0.00832 0.00775 0.00084 113 2PX 0.01656 0.00116 -0.01427 -0.01660 -0.00117 114 2PY 0.03892 0.01252 -0.00010 0.00942 0.00055 115 2PZ 0.00458 0.00164 0.01912 -0.01025 -0.00064 116 3S -0.00709 -0.00482 0.02364 0.00491 0.00045 117 3PX 0.00516 -0.00324 -0.00566 -0.00405 0.00026 118 3PY 0.02267 0.00738 0.00249 0.00314 0.00016 119 3PZ -0.00120 0.00138 0.01058 -0.00975 -0.00069 120 4XX -0.00039 -0.00016 0.00033 -0.00171 0.00009 121 4YY 0.00155 0.00019 -0.00095 0.00098 0.00003 122 4ZZ -0.00153 -0.00046 0.00011 0.00074 -0.00007 123 4XY 0.00018 -0.00026 0.00065 0.00033 0.00008 124 4XZ 0.00047 0.00051 -0.00122 0.00036 -0.00014 125 4YZ -0.00171 -0.00042 -0.00033 -0.00029 0.00006 126 18 C 1S 0.00486 0.00369 0.00399 -0.00352 -0.00065 127 2S -0.00452 -0.00317 -0.00832 0.00775 0.00084 128 2PX 0.01655 0.00116 0.01427 -0.01660 -0.00117 129 2PY -0.03892 -0.01252 -0.00010 -0.00941 -0.00055 130 2PZ 0.00458 0.00164 -0.01912 -0.01025 -0.00064 131 3S -0.00709 -0.00482 -0.02364 0.00491 0.00045 132 3PX 0.00515 -0.00324 0.00566 -0.00405 0.00026 133 3PY -0.02267 -0.00738 0.00249 -0.00314 -0.00016 134 3PZ -0.00121 0.00138 -0.01058 -0.00975 -0.00069 135 4XX -0.00039 -0.00017 -0.00033 -0.00171 0.00009 136 4YY 0.00155 0.00019 0.00095 0.00098 0.00003 137 4ZZ -0.00153 -0.00046 -0.00011 0.00074 -0.00007 138 4XY -0.00018 0.00026 0.00065 -0.00033 -0.00008 139 4XZ 0.00047 0.00051 0.00122 0.00036 -0.00014 140 4YZ 0.00171 0.00042 -0.00033 0.00029 -0.00006 141 19 H 1S -0.00209 -0.00286 -0.00358 -0.01197 -0.00028 142 2S -0.00062 0.00010 -0.00741 -0.01490 -0.00020 143 20 H 1S -0.01820 -0.00422 -0.00539 0.00796 0.00027 144 2S -0.01476 -0.00042 -0.00949 0.00168 -0.00070 145 21 H 1S -0.01820 -0.00422 0.00539 0.00796 0.00027 146 2S -0.01476 -0.00042 0.00949 0.00168 -0.00070 147 22 H 1S -0.00210 -0.00286 0.00358 -0.01197 -0.00028 148 2S -0.00063 0.00010 0.00741 -0.01489 -0.00020 41 42 43 44 45 41 4YY 0.00163 42 4ZZ -0.00048 0.00178 43 4XY 0.00000 0.00000 0.00055 44 4XZ 0.00025 -0.00070 0.00000 0.00052 45 4YZ 0.00000 0.00000 0.00026 0.00000 0.00073 46 4 C 1S -0.00430 0.00053 0.00281 -0.00144 0.00379 47 2S 0.00705 -0.00195 -0.00551 0.00283 -0.00708 48 2PX -0.00585 -0.00097 -0.00484 0.00343 0.00445 49 2PY -0.00260 -0.00175 -0.00593 0.00352 -0.00829 50 2PZ -0.00828 0.00946 0.00461 -0.00060 -0.00309 51 3S 0.00790 -0.00183 -0.00590 0.00287 -0.00724 52 3PX -0.00331 0.00068 -0.00236 0.00120 0.00249 53 3PY -0.00071 -0.00080 -0.00293 0.00139 -0.00400 54 3PZ -0.00418 0.00443 0.00220 -0.00023 -0.00114 55 4XX -0.00058 -0.00008 -0.00007 0.00015 0.00004 56 4YY 0.00051 -0.00050 0.00012 0.00007 0.00035 57 4ZZ -0.00016 0.00075 0.00023 -0.00043 -0.00014 58 4XY 0.00018 0.00036 0.00013 -0.00013 0.00017 59 4XZ -0.00005 -0.00045 -0.00032 0.00013 0.00019 60 4YZ 0.00059 -0.00054 0.00010 0.00015 0.00046 61 5 C 1S 0.00046 0.00007 0.00095 -0.00057 0.00010 62 2S -0.00160 -0.00023 -0.00168 0.00120 0.00017 63 2PX 0.00385 0.00076 0.00606 -0.00424 0.00071 64 2PY -0.00004 0.00017 -0.00023 0.00042 0.00048 65 2PZ 0.00158 0.00095 0.00138 -0.00116 0.00047 66 3S -0.00220 -0.00291 -0.00148 0.00230 -0.00014 67 3PX 0.00245 0.00099 0.00231 -0.00179 0.00015 68 3PY 0.00029 -0.00026 0.00002 0.00048 0.00002 69 3PZ 0.00053 0.00165 0.00011 -0.00125 0.00000 70 4XX -0.00002 0.00011 -0.00025 0.00016 -0.00026 71 4YY 0.00015 0.00000 0.00016 -0.00014 0.00007 72 4ZZ 0.00008 -0.00001 0.00014 -0.00014 0.00012 73 4XY -0.00001 0.00003 0.00011 -0.00006 0.00020 74 4XZ 0.00021 -0.00027 -0.00026 0.00015 0.00004 75 4YZ 0.00007 -0.00004 -0.00001 0.00001 0.00013 76 6 C 1S -0.00036 0.00016 0.00000 0.00006 0.00000 77 2S 0.00110 -0.00029 0.00000 -0.00050 0.00000 78 2PX -0.00087 0.00018 0.00000 0.00046 0.00000 79 2PY 0.00000 0.00000 -0.00127 0.00000 -0.00215 80 2PZ -0.00079 -0.00039 0.00000 0.00007 0.00000 81 3S 0.00288 -0.00201 0.00000 -0.00065 0.00000 82 3PX -0.00054 -0.00012 0.00000 0.00016 0.00000 83 3PY 0.00000 0.00000 -0.00115 0.00000 -0.00176 84 3PZ -0.00047 -0.00082 0.00000 0.00046 0.00000 85 4XX -0.00019 0.00007 0.00000 0.00010 0.00000 86 4YY 0.00007 0.00004 0.00000 -0.00006 0.00000 87 4ZZ -0.00004 -0.00001 0.00000 -0.00003 0.00000 88 4XY 0.00000 0.00000 -0.00021 0.00000 -0.00003 89 4XZ -0.00023 -0.00002 0.00000 0.00023 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 91 7 H 1S 0.00096 -0.00016 -0.00072 -0.00076 0.00046 92 2S 0.00180 -0.00059 -0.00075 -0.00066 0.00103 93 8 H 1S -0.00035 0.00664 -0.00290 -0.00168 0.00494 94 2S -0.00264 0.00842 -0.00374 -0.00322 0.00286 95 9 H 1S 0.00840 -0.00404 -0.00020 -0.00050 -0.00319 96 2S 0.00649 -0.00386 -0.00174 -0.00062 -0.00516 97 10 H 1S -0.00897 -0.00792 0.00000 0.00212 0.00000 98 2S -0.00715 -0.00751 0.00000 0.00292 0.00000 99 11 H 1S -0.00945 0.01551 0.00000 -0.00883 0.00000 100 2S -0.00733 0.01541 0.00000 -0.00805 0.00000 101 12 H 1S -0.00035 0.00664 0.00290 -0.00168 -0.00494 102 2S -0.00264 0.00842 0.00374 -0.00322 -0.00286 103 13 H 1S 0.00840 -0.00404 0.00020 -0.00050 0.00319 104 2S 0.00649 -0.00386 0.00174 -0.00062 0.00516 105 14 H 1S 0.00096 -0.00016 0.00072 -0.00076 -0.00046 106 2S 0.00180 -0.00059 0.00075 -0.00066 -0.00103 107 15 H 1S 0.00064 -0.00014 0.00000 -0.00075 0.00000 108 2S 0.00028 0.00092 0.00000 -0.00123 0.00000 109 16 H 1S -0.00112 -0.00003 0.00000 0.00074 0.00000 110 2S -0.00242 0.00043 0.00000 0.00151 0.00000 111 17 C 1S -0.00010 -0.00005 -0.00025 0.00017 -0.00004 112 2S -0.00007 -0.00035 0.00073 -0.00026 0.00000 113 2PX 0.00037 0.00053 -0.00122 0.00097 -0.00029 114 2PY 0.00039 -0.00114 -0.00037 0.00046 0.00010 115 2PZ -0.00054 0.00126 0.00087 -0.00055 -0.00025 116 3S -0.00062 0.00074 0.00111 -0.00103 -0.00016 117 3PX 0.00048 -0.00076 -0.00046 0.00100 0.00000 118 3PY 0.00017 -0.00051 -0.00034 0.00024 0.00021 119 3PZ -0.00041 0.00139 0.00067 -0.00080 -0.00016 120 4XX -0.00011 0.00006 -0.00019 0.00013 0.00000 121 4YY 0.00005 -0.00009 -0.00001 0.00002 -0.00001 122 4ZZ 0.00010 -0.00001 0.00015 -0.00009 0.00004 123 4XY 0.00000 -0.00006 0.00005 0.00003 0.00003 124 4XZ 0.00007 0.00004 0.00004 -0.00006 0.00000 125 4YZ 0.00000 -0.00001 -0.00004 0.00000 0.00004 126 18 C 1S -0.00010 -0.00005 0.00025 0.00017 0.00004 127 2S -0.00007 -0.00035 -0.00073 -0.00026 0.00000 128 2PX 0.00037 0.00053 0.00122 0.00097 0.00029 129 2PY -0.00039 0.00114 -0.00037 -0.00046 0.00010 130 2PZ -0.00054 0.00126 -0.00087 -0.00055 0.00025 131 3S -0.00062 0.00074 -0.00111 -0.00103 0.00016 132 3PX 0.00048 -0.00076 0.00046 0.00100 0.00000 133 3PY -0.00017 0.00051 -0.00034 -0.00024 0.00021 134 3PZ -0.00041 0.00139 -0.00067 -0.00080 0.00016 135 4XX -0.00011 0.00006 0.00019 0.00013 0.00000 136 4YY 0.00005 -0.00009 0.00001 0.00002 0.00001 137 4ZZ 0.00010 -0.00001 -0.00015 -0.00009 -0.00004 138 4XY 0.00000 0.00006 0.00005 -0.00003 0.00003 139 4XZ 0.00007 0.00004 -0.00004 -0.00006 0.00000 140 4YZ 0.00000 0.00001 -0.00004 0.00000 0.00004 141 19 H 1S -0.00024 0.00066 -0.00083 0.00045 -0.00022 142 2S -0.00068 0.00093 -0.00161 0.00053 -0.00026 143 20 H 1S 0.00030 -0.00032 0.00041 -0.00045 0.00029 144 2S 0.00069 0.00024 0.00047 -0.00077 0.00048 145 21 H 1S 0.00030 -0.00032 -0.00041 -0.00045 -0.00029 146 2S 0.00069 0.00024 -0.00047 -0.00077 -0.00048 147 22 H 1S -0.00024 0.00066 0.00083 0.00045 0.00022 148 2S -0.00068 0.00093 0.00161 0.00053 0.00026 46 47 48 49 50 46 4 C 1S 2.05148 47 2S -0.05400 0.30611 48 2PX -0.00002 0.00236 0.38740 49 2PY 0.00188 -0.00021 0.00238 0.39022 50 2PZ -0.00084 -0.00057 -0.00424 0.00659 0.39955 51 3S -0.18644 0.28319 0.02395 0.01658 0.00736 52 3PX -0.00168 0.00016 0.17925 0.00209 -0.00090 53 3PY -0.00126 -0.00318 -0.00136 0.17427 0.00318 54 3PZ -0.00067 0.00117 0.00301 -0.00092 0.17473 55 4XX -0.01540 -0.00542 0.01277 0.00253 0.00785 56 4YY -0.01665 -0.00282 -0.00601 -0.00187 -0.01574 57 4ZZ -0.01739 -0.00097 -0.01082 -0.00594 0.00926 58 4XY -0.00103 0.00187 0.00092 -0.00885 0.00247 59 4XZ 0.00108 -0.00222 0.01021 0.00238 -0.01432 60 4YZ -0.00104 0.00244 0.00247 -0.01701 -0.00953 61 5 C 1S 0.01046 -0.01955 -0.06146 -0.00623 -0.01241 62 2S -0.01827 0.02924 0.12660 0.01003 0.02695 63 2PX 0.06238 -0.12621 -0.30129 -0.02165 -0.06897 64 2PY 0.00155 -0.00583 -0.01786 0.00687 -0.00410 65 2PZ 0.01652 -0.03229 -0.07922 -0.00286 -0.00624 66 3S 0.00088 0.00939 0.12935 0.02773 0.01239 67 3PX 0.01428 -0.03939 -0.13197 0.00049 -0.03374 68 3PY -0.00300 0.00301 -0.00841 0.00659 -0.00516 69 3PZ 0.00490 -0.01207 -0.03528 0.00725 0.00392 70 4XX -0.00650 0.01149 0.00693 0.00088 0.00632 71 4YY 0.00243 -0.00530 -0.00766 -0.00149 -0.00337 72 4ZZ 0.00192 -0.00448 -0.00696 -0.00155 -0.00398 73 4XY -0.00072 0.00116 0.00086 -0.01014 0.00099 74 4XZ -0.00232 0.00458 0.00691 0.00087 -0.00850 75 4YZ -0.00028 0.00031 0.00068 -0.00392 -0.00198 76 6 C 1S -0.00287 0.00517 0.00742 0.00450 0.00865 77 2S 0.00492 -0.01383 -0.01786 -0.00930 -0.01971 78 2PX -0.00889 0.02033 0.01903 0.00319 0.02143 79 2PY -0.00734 0.01825 0.01854 0.01617 0.01935 80 2PZ -0.00392 0.00936 0.02737 0.00915 0.00068 81 3S 0.01003 -0.01475 -0.03335 -0.03695 -0.04551 82 3PX -0.00624 0.00952 0.00934 -0.00348 0.00882 83 3PY -0.00590 0.01309 0.02025 0.02464 0.01926 84 3PZ -0.00254 0.00258 0.02439 0.01428 -0.00770 85 4XX -0.00118 0.00211 0.00399 0.00140 0.00275 86 4YY 0.00004 -0.00071 -0.00133 -0.00008 -0.00029 87 4ZZ 0.00014 -0.00065 -0.00003 -0.00072 -0.00093 88 4XY -0.00106 0.00222 0.00600 0.00161 0.00229 89 4XZ -0.00118 0.00260 0.00687 0.00150 0.00301 90 4YZ -0.00004 -0.00015 0.00138 0.00016 0.00010 91 7 H 1S -0.00098 0.00063 0.00161 0.00153 -0.00251 92 2S -0.00079 -0.00085 0.00484 0.00433 -0.00932 93 8 H 1S 0.00181 -0.00311 0.00885 -0.00733 -0.00004 94 2S 0.00080 -0.00171 0.00457 -0.00414 0.01312 95 9 H 1S -0.00750 0.01610 -0.01237 0.03188 -0.01144 96 2S -0.00928 0.02111 -0.01845 0.05672 -0.01337 97 10 H 1S 0.00841 -0.01844 0.02637 -0.01869 0.00918 98 2S 0.00950 -0.01831 0.05510 -0.03719 0.01984 99 11 H 1S 0.00777 -0.02045 0.00228 -0.01754 0.03080 100 2S 0.01047 -0.02366 -0.00946 -0.03632 0.06565 101 12 H 1S -0.05234 0.10016 -0.13553 -0.03659 0.22630 102 2S -0.00567 0.01934 -0.12932 -0.03159 0.20660 103 13 H 1S -0.05280 0.10231 -0.04072 -0.20698 -0.16272 104 2S -0.00704 0.02250 -0.03862 -0.18870 -0.15093 105 14 H 1S 0.00955 -0.02007 -0.03059 0.01591 -0.01275 106 2S 0.01098 -0.02102 -0.06249 0.03106 -0.02727 107 15 H 1S 0.00494 -0.01137 -0.01371 -0.00296 -0.01693 108 2S 0.00368 -0.00881 -0.02582 -0.00429 -0.00176 109 16 H 1S -0.00755 0.01583 0.03149 0.00397 0.01562 110 2S -0.01009 0.02357 0.05610 0.01356 0.03410 111 17 C 1S -0.00299 0.00568 0.00994 0.00118 -0.00570 112 2S 0.00503 -0.01256 -0.02365 -0.00414 0.01075 113 2PX -0.01201 0.02797 0.04192 0.00332 -0.01038 114 2PY -0.00304 0.01035 0.01389 -0.00560 -0.00912 115 2PZ 0.00194 -0.00591 -0.02135 -0.00993 0.00241 116 3S 0.01181 -0.01991 -0.03816 -0.00604 0.04640 117 3PX -0.00942 0.01638 0.02621 -0.00429 -0.00970 118 3PY -0.00116 0.00625 0.01554 -0.00162 -0.01056 119 3PZ 0.00122 -0.00240 -0.02196 -0.01450 0.00828 120 4XX -0.00200 0.00373 0.00971 0.00111 -0.00034 121 4YY -0.00025 0.00029 -0.00021 -0.00030 -0.00045 122 4ZZ 0.00107 -0.00281 -0.00663 -0.00084 0.00019 123 4XY 0.00008 -0.00028 0.00084 -0.00056 -0.00007 124 4XZ 0.00039 -0.00067 -0.00375 -0.00008 -0.00051 125 4YZ 0.00016 -0.00021 -0.00028 -0.00043 0.00023 126 18 C 1S -0.00012 0.00001 0.00022 0.00064 0.00116 127 2S 0.00039 0.00253 0.00298 0.00068 -0.00214 128 2PX 0.00005 -0.00313 -0.00137 0.00043 0.00069 129 2PY -0.00018 -0.00290 0.00005 0.00689 0.00124 130 2PZ 0.00142 0.00057 -0.00093 0.00078 0.00236 131 3S -0.00074 -0.00040 -0.01357 -0.00895 -0.00906 132 3PX 0.00069 0.00033 0.00557 0.00470 -0.00496 133 3PY 0.00151 -0.00292 -0.00212 0.00386 -0.00019 134 3PZ 0.00072 -0.00018 -0.00102 -0.00161 0.00252 135 4XX 0.00012 0.00006 0.00098 0.00000 0.00055 136 4YY 0.00009 -0.00003 -0.00030 0.00006 0.00009 137 4ZZ -0.00002 0.00026 -0.00069 0.00033 -0.00033 138 4XY 0.00035 -0.00108 -0.00193 0.00005 0.00030 139 4XZ -0.00014 0.00019 0.00015 0.00059 0.00007 140 4YZ 0.00000 0.00022 0.00113 0.00042 -0.00003 141 19 H 1S -0.00750 0.01578 0.03104 0.00394 0.00030 142 2S -0.01000 0.02308 0.05614 0.01248 -0.00600 143 20 H 1S 0.00635 -0.01462 -0.02561 0.00021 0.00515 144 2S 0.00570 -0.01242 -0.03621 -0.00876 -0.00848 145 21 H 1S -0.00106 0.00134 -0.00038 0.00097 -0.00136 146 2S -0.00191 0.00245 -0.00153 0.00153 0.00232 147 22 H 1S 0.00144 -0.00441 -0.00332 0.00038 0.00238 148 2S 0.00208 -0.00736 -0.00501 -0.00344 0.00931 51 52 53 54 55 51 3S 0.29435 52 3PX 0.01345 0.08800 53 3PY 0.00833 -0.00091 0.08125 54 3PZ 0.00434 0.00293 -0.00192 0.07847 55 4XX -0.00395 0.00517 0.00123 0.00323 0.00120 56 4YY -0.00231 -0.00251 -0.00125 -0.00661 -0.00050 57 4ZZ -0.00040 -0.00465 -0.00242 0.00404 -0.00015 58 4XY 0.00236 0.00023 -0.00355 0.00099 -0.00015 59 4XZ -0.00251 0.00452 0.00097 -0.00591 0.00013 60 4YZ 0.00190 0.00072 -0.00731 -0.00416 -0.00025 61 5 C 1S 0.00822 -0.01246 0.00002 -0.00274 -0.00612 62 2S 0.00671 0.03877 0.00406 0.00817 0.01099 63 2PX -0.14394 -0.14531 -0.00855 -0.03644 -0.00629 64 2PY 0.01298 -0.01750 0.01560 -0.00781 -0.00194 65 2PZ -0.04661 -0.03450 -0.00285 0.00350 -0.00572 66 3S -0.01213 0.03617 0.01102 0.00212 0.01150 67 3PX -0.04284 -0.06193 0.00098 -0.01707 -0.00346 68 3PY 0.00926 -0.00766 0.00644 -0.00378 -0.00113 69 3PZ -0.01659 -0.01402 0.00300 0.00314 -0.00255 70 4XX 0.01381 0.00422 0.00031 0.00322 0.00001 71 4YY -0.00730 -0.00411 -0.00118 -0.00110 -0.00025 72 4ZZ -0.00461 -0.00279 -0.00014 -0.00247 -0.00028 73 4XY 0.00180 0.00044 -0.00461 0.00045 -0.00005 74 4XZ 0.00442 0.00346 -0.00011 -0.00340 -0.00012 75 4YZ 0.00196 0.00056 -0.00074 -0.00092 -0.00026 76 6 C 1S 0.00788 0.00573 0.00150 0.00557 0.00014 77 2S -0.00805 -0.01084 0.00160 -0.01039 -0.00096 78 2PX 0.05030 0.02454 -0.01255 0.01292 0.00098 79 2PY 0.02867 0.00917 0.00222 0.01333 0.00079 80 2PZ 0.01719 0.03293 0.00497 -0.00520 0.00017 81 3S -0.00194 -0.01932 -0.00546 -0.02227 -0.00240 82 3PX 0.02037 0.01019 -0.00851 0.00524 0.00069 83 3PY 0.02294 0.00771 0.00965 0.01014 0.00161 84 3PZ 0.00297 0.01859 0.00489 -0.00564 0.00063 85 4XX 0.00392 0.00342 0.00016 0.00132 0.00007 86 4YY -0.00169 -0.00137 -0.00019 0.00001 0.00004 87 4ZZ -0.00202 -0.00050 -0.00009 -0.00073 0.00010 88 4XY 0.00281 0.00289 0.00092 0.00087 0.00015 89 4XZ 0.00399 0.00345 -0.00012 0.00192 0.00023 90 4YZ -0.00003 0.00014 0.00050 -0.00038 0.00021 91 7 H 1S 0.01180 0.00304 0.00256 -0.00657 -0.00037 92 2S 0.01197 0.00304 0.00428 -0.00985 -0.00061 93 8 H 1S -0.00671 0.01656 -0.00184 -0.00220 0.00006 94 2S -0.00579 0.01544 0.00001 0.00414 0.00012 95 9 H 1S 0.03753 -0.01877 0.02485 -0.01321 0.00049 96 2S 0.04061 -0.02216 0.03637 -0.01300 0.00052 97 10 H 1S -0.03778 0.00756 -0.01124 0.00631 0.00605 98 2S -0.03012 0.01921 -0.01725 0.00977 0.00676 99 11 H 1S -0.02670 0.01195 -0.01139 0.01938 -0.00148 100 2S -0.02583 0.00512 -0.01638 0.03141 -0.00086 101 12 H 1S 0.09104 -0.06186 -0.01595 0.09752 -0.00179 102 2S 0.01233 -0.05773 -0.01240 0.08733 -0.00067 103 13 H 1S 0.08330 -0.02037 -0.09300 -0.06911 -0.00782 104 2S 0.00693 -0.01961 -0.08354 -0.06447 -0.00657 105 14 H 1S -0.04886 -0.01848 -0.00138 -0.00317 0.00201 106 2S -0.04587 -0.03017 0.00489 -0.00865 -0.00106 107 15 H 1S -0.01951 -0.00393 0.00725 -0.01319 -0.00086 108 2S -0.01999 -0.00901 0.00427 -0.00648 -0.00065 109 16 H 1S 0.03892 0.02840 -0.00502 0.00808 0.00095 110 2S 0.04439 0.04007 -0.00192 0.01781 0.00191 111 17 C 1S 0.00881 0.00588 0.00106 -0.00147 -0.00094 112 2S -0.01720 -0.01245 -0.00344 0.00201 0.00142 113 2PX 0.06708 0.03658 0.00071 0.01383 -0.00404 114 2PY -0.00716 0.00007 -0.01873 -0.00088 -0.00151 115 2PZ 0.00560 -0.01844 -0.00491 0.00147 0.00367 116 3S -0.02026 -0.01772 -0.00084 0.01356 0.00155 117 3PX 0.03200 0.01807 -0.00311 0.00484 -0.00155 118 3PY 0.00068 0.00433 -0.00785 -0.00341 -0.00061 119 3PZ 0.00351 -0.01243 -0.00590 0.00338 0.00108 120 4XX 0.00655 0.00536 0.00085 0.00061 0.00013 121 4YY -0.00092 -0.00018 -0.00088 0.00000 -0.00009 122 4ZZ -0.00446 -0.00384 0.00013 -0.00067 0.00002 123 4XY -0.00152 -0.00017 -0.00013 -0.00066 0.00019 124 4XZ -0.00051 -0.00082 -0.00005 -0.00005 -0.00038 125 4YZ -0.00101 0.00007 0.00003 -0.00014 -0.00016 126 18 C 1S 0.00128 -0.00100 0.00149 0.00149 0.00015 127 2S -0.00708 0.00083 -0.00280 -0.00150 0.00008 128 2PX 0.00567 -0.00432 0.00927 -0.00218 -0.00023 129 2PY 0.01680 0.00643 0.02039 -0.00302 0.00091 130 2PZ -0.02883 0.00353 -0.00269 -0.00149 -0.00034 131 3S -0.01815 -0.00303 -0.00877 -0.00364 -0.00041 132 3PX 0.00425 -0.00142 0.00640 -0.00366 0.00025 133 3PY 0.00619 0.00141 0.01122 -0.00327 0.00067 134 3PZ -0.01183 0.00318 -0.00114 -0.00039 -0.00026 135 4XX -0.00001 0.00050 0.00049 0.00026 0.00002 136 4YY -0.00021 -0.00029 -0.00032 -0.00012 0.00002 137 4ZZ 0.00134 -0.00030 0.00034 -0.00005 -0.00002 138 4XY -0.00216 -0.00155 0.00036 -0.00042 0.00006 139 4XZ 0.00178 0.00014 0.00064 -0.00008 0.00000 140 4YZ -0.00093 0.00107 0.00011 -0.00026 -0.00010 141 19 H 1S 0.04469 0.02569 0.00418 0.01009 -0.00096 142 2S 0.05228 0.03736 0.00745 0.00748 -0.00067 143 20 H 1S -0.02998 -0.01050 0.00439 -0.00446 -0.00081 144 2S -0.02823 -0.01562 0.00022 -0.00891 -0.00204 145 21 H 1S 0.02007 -0.00043 0.00337 0.00080 0.00046 146 2S 0.02619 -0.00141 0.00441 0.00292 0.00030 147 22 H 1S -0.00365 -0.00322 0.00790 -0.00207 0.00023 148 2S -0.00712 -0.00419 0.00509 0.00143 0.00032 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00013 0.00098 58 4XY -0.00009 0.00025 0.00066 59 4XZ 0.00041 -0.00059 -0.00024 0.00120 60 4YZ 0.00045 -0.00017 0.00045 0.00031 0.00125 61 5 C 1S 0.00216 0.00169 -0.00010 -0.00249 -0.00009 62 2S -0.00483 -0.00398 0.00090 0.00450 0.00021 63 2PX 0.00790 0.00595 -0.00139 -0.00639 -0.00117 64 2PY 0.00042 0.00079 0.01036 -0.00072 0.00439 65 2PZ 0.00352 0.00482 -0.00062 0.00876 0.00097 66 3S -0.00422 -0.00547 -0.00025 0.00556 0.00002 67 3PX 0.00382 0.00245 -0.00032 -0.00296 -0.00073 68 3PY 0.00056 0.00011 0.00406 -0.00013 0.00176 69 3PZ 0.00103 0.00261 0.00004 0.00332 -0.00037 70 4XX -0.00040 -0.00005 0.00010 -0.00031 -0.00009 71 4YY 0.00036 0.00021 -0.00028 0.00030 -0.00001 72 4ZZ 0.00025 0.00015 0.00010 -0.00023 0.00012 73 4XY -0.00003 0.00014 0.00046 -0.00022 0.00048 74 4XZ 0.00025 -0.00035 -0.00014 0.00070 0.00022 75 4YZ 0.00012 0.00007 0.00049 0.00022 0.00048 76 6 C 1S -0.00062 -0.00060 -0.00088 -0.00112 -0.00101 77 2S 0.00113 0.00070 0.00192 0.00229 0.00212 78 2PX -0.00139 -0.00092 -0.00161 -0.00284 -0.00273 79 2PY -0.00137 -0.00169 -0.00541 -0.00523 -0.00390 80 2PZ -0.00098 -0.00106 -0.00379 -0.00318 -0.00205 81 3S 0.00209 0.00087 0.00262 0.00293 0.00445 82 3PX -0.00071 -0.00035 -0.00068 -0.00121 -0.00105 83 3PY -0.00166 -0.00130 -0.00279 -0.00277 -0.00282 84 3PZ -0.00012 -0.00134 -0.00197 -0.00075 -0.00111 85 4XX -0.00019 -0.00009 -0.00015 -0.00022 -0.00022 86 4YY 0.00008 0.00005 -0.00009 0.00026 -0.00003 87 4ZZ -0.00002 0.00000 0.00009 -0.00013 0.00007 88 4XY -0.00019 -0.00008 0.00007 0.00017 -0.00002 89 4XZ -0.00022 -0.00020 0.00003 0.00010 -0.00010 90 4YZ -0.00007 -0.00005 0.00029 0.00014 0.00013 91 7 H 1S 0.00086 -0.00030 0.00097 0.00026 0.00048 92 2S 0.00160 -0.00084 0.00196 0.00038 0.00106 93 8 H 1S -0.00098 0.00158 0.00048 0.00016 0.00019 94 2S -0.00213 0.00272 0.00061 -0.00055 -0.00099 95 9 H 1S -0.00180 0.00001 -0.00083 0.00041 -0.00124 96 2S -0.00211 -0.00022 -0.00157 0.00062 -0.00220 97 10 H 1S -0.00119 -0.00205 -0.00483 0.00382 0.00041 98 2S -0.00291 -0.00234 -0.00303 0.00318 0.00204 99 11 H 1S -0.00224 0.00653 0.00206 -0.00108 -0.00613 100 2S -0.00423 0.00743 0.00321 -0.00324 -0.00476 101 12 H 1S -0.00762 0.00989 0.00303 -0.01345 -0.00421 102 2S -0.00693 0.00961 0.00268 -0.01282 -0.00517 103 13 H 1S 0.00791 0.00028 0.00478 0.00289 0.01394 104 2S 0.00841 -0.00003 0.00452 0.00369 0.01292 105 14 H 1S 0.00095 0.00016 -0.00662 0.00332 -0.00317 106 2S 0.00244 0.00065 -0.00680 0.00228 -0.00354 107 15 H 1S 0.00065 0.00049 -0.00038 -0.00037 0.00085 108 2S 0.00008 0.00117 -0.00053 -0.00212 -0.00009 109 16 H 1S -0.00142 -0.00098 -0.00101 -0.00151 -0.00148 110 2S -0.00254 -0.00149 -0.00125 -0.00176 -0.00223 111 17 C 1S 0.00013 -0.00033 -0.00030 0.00160 0.00014 112 2S -0.00072 0.00032 0.00056 -0.00335 -0.00030 113 2PX 0.00186 0.00006 -0.00125 0.00687 0.00109 114 2PY 0.00122 0.00020 -0.00037 0.00290 0.00010 115 2PZ -0.00041 -0.00112 0.00194 -0.00510 -0.00046 116 3S -0.00212 0.00167 0.00169 -0.00600 -0.00100 117 3PX 0.00111 -0.00044 -0.00052 0.00388 0.00125 118 3PY 0.00065 -0.00026 0.00024 0.00204 0.00031 119 3PZ -0.00039 0.00035 0.00118 -0.00343 -0.00027 120 4XX -0.00012 -0.00026 0.00005 0.00028 0.00008 121 4YY 0.00009 0.00003 -0.00023 0.00013 -0.00005 122 4ZZ 0.00004 0.00017 0.00012 -0.00012 0.00005 123 4XY -0.00008 -0.00009 -0.00005 -0.00013 -0.00003 124 4XZ 0.00014 0.00019 -0.00013 0.00006 -0.00003 125 4YZ 0.00000 0.00011 0.00014 0.00005 0.00011 126 18 C 1S -0.00004 -0.00004 0.00035 -0.00014 0.00017 127 2S 0.00018 0.00031 -0.00089 0.00054 -0.00019 128 2PX 0.00026 -0.00051 0.00068 -0.00020 0.00004 129 2PY -0.00076 -0.00031 0.00100 -0.00108 0.00057 130 2PZ -0.00035 0.00133 -0.00086 -0.00022 -0.00071 131 3S 0.00036 0.00112 -0.00258 0.00018 -0.00065 132 3PX 0.00014 -0.00086 0.00035 0.00041 0.00032 133 3PY -0.00047 -0.00019 0.00116 -0.00087 0.00061 134 3PZ -0.00048 0.00102 -0.00035 -0.00038 -0.00053 135 4XX -0.00005 -0.00003 0.00003 -0.00003 -0.00002 136 4YY 0.00000 -0.00002 0.00004 -0.00004 0.00001 137 4ZZ 0.00002 -0.00001 -0.00003 0.00003 0.00002 138 4XY -0.00002 0.00002 0.00008 -0.00022 -0.00004 139 4XZ 0.00000 -0.00004 0.00003 -0.00004 -0.00002 140 4YZ 0.00001 0.00005 -0.00009 0.00015 -0.00003 141 19 H 1S 0.00018 -0.00040 -0.00009 0.00228 0.00057 142 2S -0.00008 -0.00110 -0.00017 0.00338 0.00037 143 20 H 1S -0.00040 0.00133 -0.00011 -0.00072 0.00007 144 2S 0.00059 0.00182 0.00025 0.00043 0.00067 145 21 H 1S 0.00002 -0.00049 0.00034 -0.00015 0.00035 146 2S -0.00012 -0.00033 0.00075 -0.00048 0.00014 147 22 H 1S -0.00014 -0.00005 0.00039 -0.00070 -0.00009 148 2S -0.00037 0.00010 0.00082 -0.00138 -0.00023 61 62 63 64 65 61 5 C 1S 2.05213 62 2S -0.05343 0.31115 63 2PX -0.00127 0.00093 0.38576 64 2PY 0.00255 0.00154 -0.00277 0.40179 65 2PZ -0.00134 0.00014 0.00415 -0.00733 0.38164 66 3S -0.19644 0.28396 -0.00273 0.00512 -0.00576 67 3PX 0.00095 0.00319 0.16624 -0.00085 0.00281 68 3PY -0.00829 -0.00008 -0.00148 0.15613 0.00213 69 3PZ 0.00341 0.00118 0.00205 0.00414 0.16157 70 4XX -0.01434 -0.00610 -0.01323 -0.00023 -0.00845 71 4YY -0.01681 -0.00106 0.00777 -0.00855 0.01333 72 4ZZ -0.01397 -0.00661 0.00725 0.00520 -0.00333 73 4XY 0.00081 -0.00185 -0.00086 0.00961 -0.00437 74 4XZ -0.00041 0.00100 -0.00847 -0.00407 0.00909 75 4YZ 0.00158 -0.00319 -0.00441 0.01625 0.00632 76 6 C 1S 0.01035 -0.01813 -0.00788 -0.04841 -0.04027 77 2S -0.01864 0.02966 0.01631 0.09567 0.08188 78 2PX 0.00970 -0.01855 0.00394 -0.03468 -0.03276 79 2PY 0.04774 -0.10217 -0.03339 -0.18935 -0.18014 80 2PZ 0.03761 -0.07293 -0.02735 -0.14223 -0.11188 81 3S 0.00744 0.00116 0.01708 0.11808 0.09144 82 3PX 0.00191 -0.00558 0.00146 -0.01365 -0.01703 83 3PY 0.00852 -0.02883 -0.01753 -0.08925 -0.10471 84 3PZ 0.00693 -0.01899 -0.01507 -0.06615 -0.05250 85 4XX 0.00215 -0.00443 -0.00469 -0.00487 -0.00518 86 4YY -0.00343 0.00562 0.00248 -0.00469 0.00816 87 4ZZ -0.00090 0.00091 0.00174 0.00282 -0.00724 88 4XY -0.00085 0.00191 -0.00752 0.00219 0.00260 89 4XZ -0.00094 0.00179 -0.00715 0.00198 0.00145 90 4YZ -0.00491 0.00989 0.00265 0.01005 0.00264 91 7 H 1S -0.00709 0.01750 0.00726 0.02899 0.01540 92 2S -0.00978 0.02817 0.01105 0.06244 0.01488 93 8 H 1S 0.00109 0.00199 -0.00362 0.00153 0.00290 94 2S 0.00190 0.00006 -0.00272 -0.00264 -0.00190 95 9 H 1S -0.00087 0.00159 -0.00219 -0.00048 -0.00127 96 2S -0.00137 0.00045 -0.00265 -0.00379 -0.00254 97 10 H 1S -0.00734 0.01522 -0.03337 0.00041 -0.01358 98 2S -0.00832 0.01890 -0.05606 0.00641 -0.02681 99 11 H 1S 0.00255 -0.00222 0.00675 0.00043 0.00827 100 2S 0.00171 -0.00192 0.01307 0.00245 0.00636 101 12 H 1S 0.00830 -0.01952 0.03140 0.00430 -0.01003 102 2S 0.01144 -0.02279 0.07095 0.00658 -0.02722 103 13 H 1S 0.00777 -0.01897 0.02510 0.01834 0.01608 104 2S 0.00996 -0.01985 0.04979 0.04002 0.04113 105 14 H 1S -0.05487 0.10374 0.08165 -0.23332 0.10480 106 2S -0.01113 0.02291 0.07614 -0.21915 0.09756 107 15 H 1S 0.00838 -0.01909 0.00833 -0.01762 -0.02730 108 2S 0.01083 -0.02237 0.02502 -0.03274 -0.05643 109 16 H 1S 0.00770 -0.01731 -0.02184 -0.01567 -0.02321 110 2S 0.00959 -0.01899 -0.05040 -0.03361 -0.04456 111 17 C 1S 0.01020 -0.01795 -0.03348 -0.01661 0.05089 112 2S -0.01907 0.02815 0.06727 0.03036 -0.10171 113 2PX 0.03562 -0.07335 -0.09282 -0.03772 0.14978 114 2PY 0.01502 -0.03369 -0.05143 -0.00724 0.08022 115 2PZ -0.04746 0.09793 0.13886 0.05950 -0.19704 116 3S 0.00841 0.01274 0.07236 0.06196 -0.12774 117 3PX 0.00663 -0.02384 -0.04837 -0.01472 0.07770 118 3PY 0.00217 -0.00530 -0.02847 0.01090 0.04538 119 3PZ -0.00878 0.02874 0.06874 0.02595 -0.09963 120 4XX -0.00027 0.00019 -0.00918 0.00082 -0.00302 121 4YY 0.00131 -0.00343 -0.00250 -0.00788 0.00477 122 4ZZ -0.00343 0.00567 0.00811 0.00455 0.00442 123 4XY -0.00173 0.00330 0.00107 -0.00303 -0.00424 124 4XZ 0.00427 -0.00833 -0.00161 -0.00417 0.00748 125 4YZ 0.00249 -0.00448 -0.00424 0.00604 0.00441 126 18 C 1S -0.00324 0.00731 0.00436 0.01334 -0.00311 127 2S 0.00688 -0.01412 -0.01418 -0.02604 0.01020 128 2PX -0.00580 0.01610 0.00935 0.01415 -0.00237 129 2PY -0.00751 0.02417 0.01680 0.02688 -0.03098 130 2PZ 0.00902 -0.02066 -0.01123 -0.02445 -0.00012 131 3S 0.00913 -0.03223 0.00069 -0.09318 0.00457 132 3PX -0.00400 0.01287 -0.00174 0.01783 -0.00142 133 3PY -0.00618 0.01973 0.01612 0.04057 -0.02825 134 3PZ 0.00558 -0.01524 -0.00516 -0.01394 -0.00606 135 4XX -0.00008 0.00035 -0.00083 -0.00058 -0.00112 136 4YY -0.00064 0.00114 0.00136 0.00239 -0.00169 137 4ZZ 0.00003 -0.00009 0.00016 0.00000 0.00141 138 4XY -0.00086 0.00199 0.00320 0.00227 -0.00415 139 4XZ -0.00043 0.00112 0.00074 0.00067 -0.00070 140 4YZ 0.00120 -0.00243 -0.00403 -0.00353 0.00555 141 19 H 1S 0.00828 -0.02024 -0.03095 0.00131 0.01456 142 2S 0.01067 -0.02202 -0.06404 -0.00250 0.02665 143 20 H 1S 0.00730 -0.01860 -0.00484 0.00082 0.03454 144 2S 0.00984 -0.02204 -0.00166 0.00570 0.07575 145 21 H 1S -0.00385 0.01013 0.00910 0.01006 -0.01041 146 2S -0.00527 0.01218 0.01319 0.02235 -0.01586 147 22 H 1S -0.00314 0.01057 0.00931 0.00494 -0.01414 148 2S -0.00482 0.01297 0.01440 0.01291 -0.02242 66 67 68 69 70 66 3S 0.29011 67 3PX 0.00021 0.07737 68 3PY 0.00361 0.00014 0.06304 69 3PZ -0.00349 0.00214 0.00407 0.07435 70 4XX -0.00524 -0.00494 0.00010 -0.00330 0.00144 71 4YY 0.00063 0.00285 -0.00321 0.00465 -0.00066 72 4ZZ -0.00590 0.00284 0.00181 -0.00077 -0.00013 73 4XY -0.00215 -0.00083 0.00360 -0.00169 0.00025 74 4XZ 0.00134 -0.00317 -0.00136 0.00341 -0.00001 75 4YZ -0.00385 -0.00156 0.00600 0.00229 0.00007 76 6 C 1S 0.00367 -0.00155 -0.01074 -0.00586 0.00216 77 2S 0.00519 0.00617 0.02747 0.02022 -0.00489 78 2PX -0.02623 0.00736 -0.01230 -0.01273 0.00552 79 2PY -0.08299 -0.01601 -0.07896 -0.09223 0.00542 80 2PZ -0.09372 -0.01174 -0.06144 -0.04005 0.00581 81 3S -0.02061 0.00663 0.03447 0.02052 -0.00489 82 3PX -0.00768 0.00156 -0.00462 -0.00655 0.00219 83 3PY -0.01804 -0.00668 -0.03784 -0.05125 0.00323 84 3PZ -0.02555 -0.00710 -0.02695 -0.01891 0.00199 85 4XX -0.00570 -0.00161 -0.00218 -0.00221 0.00061 86 4YY 0.00729 0.00156 -0.00133 0.00400 -0.00035 87 4ZZ 0.00013 -0.00014 0.00095 -0.00310 -0.00007 88 4XY 0.00119 -0.00335 0.00082 0.00170 0.00019 89 4XZ 0.00271 -0.00248 0.00117 0.00005 0.00035 90 4YZ 0.00923 0.00162 0.00395 0.00196 -0.00020 91 7 H 1S 0.03183 0.01204 0.01352 0.02630 0.00026 92 2S 0.04049 0.01468 0.02673 0.02659 -0.00017 93 8 H 1S -0.02061 0.00356 -0.00670 0.01051 0.00059 94 2S -0.02583 0.00281 -0.00717 0.01024 0.00092 95 9 H 1S 0.00636 -0.00655 -0.00533 0.00130 0.00003 96 2S 0.00885 -0.00587 -0.00564 -0.00086 -0.00009 97 10 H 1S 0.04002 -0.03164 -0.00523 -0.01459 -0.00006 98 2S 0.04193 -0.04100 -0.00179 -0.02153 0.00071 99 11 H 1S -0.02289 0.00636 -0.00342 0.01589 0.00019 100 2S -0.02544 0.00898 -0.00304 0.01534 0.00009 101 12 H 1S -0.03992 0.01691 0.00093 0.00117 0.00522 102 2S -0.04142 0.03056 -0.00057 -0.00467 0.00188 103 13 H 1S -0.02962 0.01363 0.00928 0.00045 -0.00004 104 2S -0.02538 0.02123 0.01701 0.01112 -0.00336 105 14 H 1S 0.09642 0.03544 -0.08889 0.04013 -0.00726 106 2S 0.02201 0.03129 -0.08235 0.03599 -0.00614 107 15 H 1S -0.03820 -0.00057 -0.01436 -0.01269 -0.00138 108 2S -0.03850 0.00565 -0.01787 -0.01991 -0.00036 109 16 H 1S -0.03457 -0.00596 -0.01000 -0.01403 0.00404 110 2S -0.02870 -0.01756 -0.01415 -0.02077 0.00603 111 17 C 1S 0.00101 -0.00629 -0.00736 0.00976 -0.00067 112 2S 0.01293 0.01884 0.01518 -0.02778 0.00054 113 2PX -0.07978 -0.03201 -0.00885 0.05948 0.00969 114 2PY -0.00682 -0.03394 0.00098 0.04310 -0.00122 115 2PZ 0.09813 0.06418 0.02109 -0.08640 0.00297 116 3S -0.00336 0.02076 0.02560 -0.03194 0.00129 117 3PX -0.02482 -0.01796 -0.00203 0.02917 0.00408 118 3PY 0.00881 -0.01578 0.00654 0.02532 -0.00054 119 3PZ 0.02645 0.03155 0.00810 -0.04289 0.00178 120 4XX -0.00066 -0.00316 0.00048 -0.00157 0.00084 121 4YY -0.00247 -0.00162 -0.00319 0.00192 -0.00009 122 4ZZ 0.00507 0.00356 0.00162 0.00182 -0.00078 123 4XY 0.00372 0.00033 -0.00174 -0.00195 -0.00029 124 4XZ -0.00872 -0.00078 -0.00146 0.00340 0.00001 125 4YZ -0.00553 -0.00281 0.00236 0.00210 -0.00011 126 18 C 1S 0.00869 0.00394 0.00650 -0.00313 0.00012 127 2S -0.02089 -0.01302 -0.01658 0.00721 -0.00014 128 2PX 0.01929 0.00811 -0.00734 -0.00694 0.00003 129 2PY 0.00352 0.02308 0.00217 -0.02463 0.00113 130 2PZ -0.05377 -0.02985 -0.01011 0.00129 -0.00062 131 3S -0.04347 -0.00841 -0.04293 0.00281 -0.00036 132 3PX 0.01843 0.00067 0.00126 -0.00440 -0.00027 133 3PY 0.00787 0.01388 0.01164 -0.01497 0.00040 134 3PZ -0.03385 -0.01355 -0.00649 -0.00051 0.00022 135 4XX -0.00017 -0.00021 -0.00075 -0.00153 0.00007 136 4YY 0.00170 0.00019 0.00144 0.00056 0.00002 137 4ZZ 0.00033 0.00086 0.00013 0.00029 -0.00004 138 4XY 0.00187 0.00111 0.00019 -0.00203 -0.00032 139 4XZ 0.00167 0.00142 -0.00009 0.00000 0.00008 140 4YZ -0.00322 -0.00240 -0.00122 0.00308 -0.00007 141 19 H 1S -0.03579 -0.00886 0.00475 0.00743 0.00749 142 2S -0.03255 -0.02061 0.00252 0.00951 0.00748 143 20 H 1S -0.03181 -0.00812 0.00005 0.02059 -0.00437 144 2S -0.03304 -0.00441 0.00109 0.03360 -0.00513 145 21 H 1S 0.02000 0.01899 0.00260 -0.00591 0.00089 146 2S 0.02243 0.02125 0.00848 -0.00841 0.00137 147 22 H 1S 0.00325 0.00489 -0.01004 -0.01228 -0.00038 148 2S 0.00786 0.00777 -0.00387 -0.01655 -0.00061 71 72 73 74 75 71 4YY 0.00138 72 4ZZ -0.00017 0.00103 73 4XY -0.00037 0.00016 0.00076 74 4XZ 0.00028 -0.00031 -0.00011 0.00098 75 4YZ -0.00024 0.00026 0.00036 0.00013 0.00125 76 6 C 1S -0.00307 -0.00136 -0.00111 -0.00101 -0.00544 77 2S 0.00529 0.00187 0.00192 0.00200 0.01024 78 2PX -0.00289 -0.00112 0.00642 0.00673 -0.00206 79 2PY 0.00451 -0.00499 -0.00298 -0.00285 -0.00892 80 2PZ -0.00856 0.00841 -0.00150 -0.00156 -0.00453 81 3S 0.00528 0.00258 0.00239 0.00222 0.01318 82 3PX -0.00112 -0.00058 0.00321 0.00301 -0.00126 83 3PY 0.00150 -0.00309 -0.00166 -0.00195 -0.00490 84 3PZ -0.00355 0.00340 -0.00097 -0.00032 -0.00285 85 4XX -0.00054 0.00025 0.00020 0.00024 -0.00005 86 4YY 0.00051 -0.00043 -0.00034 0.00014 -0.00031 87 4ZZ -0.00021 0.00021 0.00004 -0.00043 -0.00009 88 4XY -0.00018 -0.00011 0.00002 0.00017 0.00018 89 4XZ -0.00011 -0.00041 0.00025 0.00055 0.00015 90 4YZ -0.00041 0.00018 0.00018 -0.00003 0.00030 91 7 H 1S -0.00273 0.00161 0.00090 -0.00011 0.00059 92 2S -0.00366 0.00215 0.00166 -0.00021 0.00127 93 8 H 1S -0.00032 0.00049 0.00058 0.00013 0.00006 94 2S -0.00063 0.00059 0.00034 -0.00071 -0.00015 95 9 H 1S 0.00100 -0.00060 -0.00092 0.00011 -0.00016 96 2S 0.00176 -0.00129 -0.00204 -0.00024 -0.00027 97 10 H 1S -0.00080 -0.00049 0.00162 -0.00043 0.00076 98 2S -0.00181 -0.00076 0.00231 -0.00019 0.00103 99 11 H 1S 0.00039 0.00022 0.00047 -0.00120 -0.00017 100 2S 0.00032 0.00054 0.00095 -0.00223 -0.00019 101 12 H 1S -0.00169 -0.00063 0.00194 -0.00642 -0.00120 102 2S -0.00120 0.00161 0.00154 -0.00788 -0.00168 103 13 H 1S 0.00109 0.00172 0.00539 0.00390 0.00405 104 2S 0.00227 0.00286 0.00458 0.00262 0.00500 105 14 H 1S 0.01087 -0.00483 -0.00811 0.00357 -0.01044 106 2S 0.01117 -0.00363 -0.00771 0.00327 -0.00967 107 15 H 1S -0.00137 0.00583 -0.00237 -0.00384 0.00183 108 2S -0.00249 0.00511 -0.00200 -0.00508 -0.00137 109 16 H 1S -0.00277 0.00153 0.00441 0.00478 0.00171 110 2S -0.00471 0.00033 0.00349 0.00408 -0.00043 111 17 C 1S 0.00202 -0.00358 -0.00171 0.00484 0.00202 112 2S -0.00456 0.00593 0.00315 -0.00907 -0.00405 113 2PX 0.00227 -0.00768 -0.00118 0.00257 0.00470 114 2PY 0.00491 -0.00333 0.00365 0.00472 -0.00650 115 2PZ -0.00530 -0.00328 0.00412 -0.00860 -0.00463 116 3S -0.00786 0.00812 0.00426 -0.01115 -0.00337 117 3PX 0.00167 -0.00415 -0.00046 0.00174 0.00236 118 3PY 0.00158 -0.00141 0.00203 0.00281 -0.00229 119 3PZ -0.00301 -0.00067 0.00222 -0.00457 -0.00201 120 4XX -0.00049 -0.00035 -0.00001 -0.00002 0.00036 121 4YY 0.00047 -0.00024 -0.00009 0.00034 -0.00047 122 4ZZ 0.00025 0.00036 -0.00010 0.00002 0.00029 123 4XY -0.00004 0.00020 -0.00006 0.00010 -0.00024 124 4XZ 0.00022 0.00024 -0.00015 0.00016 0.00013 125 4YZ -0.00002 0.00030 0.00013 0.00009 0.00043 126 18 C 1S -0.00077 0.00009 -0.00031 -0.00007 0.00163 127 2S 0.00164 -0.00019 0.00045 0.00045 -0.00330 128 2PX -0.00105 0.00070 -0.00003 0.00020 0.00178 129 2PY -0.00402 0.00136 -0.00369 -0.00064 0.00849 130 2PZ 0.00057 0.00040 0.00036 -0.00050 -0.00209 131 3S 0.00327 -0.00020 -0.00110 0.00032 -0.00599 132 3PX -0.00037 -0.00006 0.00012 0.00046 0.00116 133 3PY -0.00327 0.00170 -0.00100 -0.00139 0.00458 134 3PZ -0.00034 0.00075 0.00023 -0.00062 -0.00093 135 4XX -0.00018 0.00006 -0.00014 0.00005 0.00021 136 4YY -0.00022 0.00023 0.00023 -0.00024 -0.00026 137 4ZZ 0.00029 -0.00025 -0.00012 0.00008 0.00023 138 4XY 0.00001 0.00019 0.00003 -0.00010 -0.00005 139 4XZ -0.00014 0.00006 -0.00001 0.00002 0.00006 140 4YZ 0.00000 0.00020 -0.00013 0.00023 -0.00001 141 19 H 1S -0.00253 -0.00237 0.00014 -0.00312 0.00292 142 2S -0.00199 -0.00389 -0.00043 -0.00021 0.00360 143 20 H 1S 0.00022 0.00688 -0.00154 -0.00015 0.00226 144 2S 0.00228 0.00495 -0.00171 0.00228 0.00358 145 21 H 1S -0.00011 -0.00084 -0.00072 -0.00020 0.00162 146 2S -0.00009 -0.00156 -0.00033 -0.00067 0.00235 147 22 H 1S -0.00107 0.00121 -0.00064 -0.00013 0.00144 148 2S -0.00162 0.00165 -0.00040 -0.00037 0.00185 76 77 78 79 80 76 6 C 1S 2.05233 77 2S -0.05426 0.30541 78 2PX 0.00028 -0.00210 0.40171 79 2PY 0.00000 0.00000 0.00000 0.38502 80 2PZ -0.00049 -0.00241 -0.00137 0.00000 0.39361 81 3S -0.19407 0.29763 -0.01270 0.00000 -0.03000 82 3PX 0.00132 -0.00090 0.17737 0.00000 -0.00136 83 3PY 0.00000 0.00000 0.00000 0.19262 0.00000 84 3PZ 0.00551 -0.00212 -0.00307 0.00000 0.17240 85 4XX -0.01812 0.00072 0.01524 0.00000 0.01503 86 4YY -0.01383 -0.00857 -0.00388 0.00000 -0.01330 87 4ZZ -0.01747 -0.00133 -0.00971 0.00000 0.00508 88 4XY 0.00000 0.00000 0.00000 -0.00371 0.00000 89 4XZ 0.00028 -0.00079 0.01852 0.00000 -0.01007 90 4YZ 0.00000 0.00000 0.00000 -0.01647 0.00000 91 7 H 1S 0.00850 -0.01862 -0.00378 -0.03519 0.00672 92 2S 0.00990 -0.02016 -0.00882 -0.07244 0.00973 93 8 H 1S 0.00508 -0.01135 0.01467 -0.01678 0.00160 94 2S 0.00413 -0.00995 0.00493 -0.01461 0.01660 95 9 H 1S -0.00798 0.01637 -0.01374 0.02967 -0.01521 96 2S -0.01099 0.02479 -0.03444 0.05425 -0.02877 97 10 H 1S -0.00083 0.00073 -0.00029 0.00000 0.00098 98 2S 0.00019 -0.00213 0.00640 0.00000 0.00323 99 11 H 1S 0.00112 0.00059 0.00052 0.00000 -0.00391 100 2S 0.00066 0.00018 0.00327 0.00000 -0.00668 101 12 H 1S 0.00508 -0.01135 0.01467 0.01678 0.00160 102 2S 0.00413 -0.00995 0.00493 0.01461 0.01660 103 13 H 1S -0.00798 0.01637 -0.01374 -0.02967 -0.01521 104 2S -0.01099 0.02479 -0.03444 -0.05425 -0.02877 105 14 H 1S 0.00850 -0.01862 -0.00378 0.03519 0.00672 106 2S 0.00990 -0.02016 -0.00882 0.07245 0.00973 107 15 H 1S -0.05368 0.10353 -0.17140 0.00001 0.20102 108 2S -0.00743 0.02297 -0.15115 0.00000 0.18385 109 16 H 1S -0.05308 0.10170 0.24930 0.00000 0.09065 110 2S -0.00705 0.02187 0.22853 0.00000 0.08588 111 17 C 1S -0.00435 0.00824 0.00306 0.00024 -0.01326 112 2S 0.00837 -0.01950 -0.00711 0.00434 0.02873 113 2PX -0.00363 0.00816 -0.00743 -0.00431 -0.01988 114 2PY 0.00797 -0.01674 0.00525 -0.02210 0.01977 115 2PZ 0.01108 -0.02707 -0.00668 0.02210 0.02876 116 3S 0.01733 -0.03302 -0.02419 -0.02410 0.07906 117 3PX -0.00354 0.00793 -0.00423 -0.00440 -0.02620 118 3PY 0.00387 -0.00757 0.01052 -0.03095 0.00523 119 3PZ 0.00804 -0.01562 -0.00344 0.01339 0.03009 120 4XX 0.00011 -0.00069 -0.00055 0.00154 0.00162 121 4YY 0.00081 -0.00187 -0.00050 0.00306 0.00318 122 4ZZ -0.00187 0.00393 0.00092 -0.00619 -0.00787 123 4XY 0.00036 -0.00078 0.00117 0.00159 0.00237 124 4XZ -0.00007 0.00018 0.00125 0.00066 0.00138 125 4YZ -0.00080 0.00200 0.00042 -0.00379 -0.00397 126 18 C 1S -0.00435 0.00824 0.00306 -0.00024 -0.01326 127 2S 0.00837 -0.01950 -0.00711 -0.00434 0.02873 128 2PX -0.00363 0.00816 -0.00744 0.00431 -0.01988 129 2PY -0.00797 0.01674 -0.00525 -0.02211 -0.01977 130 2PZ 0.01108 -0.02707 -0.00669 -0.02210 0.02876 131 3S 0.01733 -0.03301 -0.02418 0.02410 0.07906 132 3PX -0.00354 0.00793 -0.00423 0.00440 -0.02620 133 3PY -0.00387 0.00757 -0.01052 -0.03095 -0.00523 134 3PZ 0.00804 -0.01561 -0.00344 -0.01339 0.03009 135 4XX 0.00011 -0.00069 -0.00055 -0.00154 0.00162 136 4YY 0.00081 -0.00187 -0.00050 -0.00306 0.00319 137 4ZZ -0.00187 0.00393 0.00092 0.00619 -0.00787 138 4XY -0.00036 0.00078 -0.00117 0.00159 -0.00237 139 4XZ -0.00007 0.00018 0.00125 -0.00066 0.00138 140 4YZ 0.00080 -0.00200 -0.00043 -0.00379 0.00397 141 19 H 1S 0.00030 -0.00094 -0.00887 0.00617 -0.00116 142 2S -0.00190 0.00247 0.00172 0.00746 -0.00468 143 20 H 1S -0.00710 0.01604 0.00316 -0.02049 -0.01943 144 2S -0.01115 0.02568 0.00930 -0.03651 -0.04456 145 21 H 1S -0.00710 0.01604 0.00317 0.02049 -0.01943 146 2S -0.01115 0.02568 0.00930 0.03651 -0.04457 147 22 H 1S 0.00030 -0.00095 -0.00887 -0.00617 -0.00115 148 2S -0.00190 0.00247 0.00172 -0.00746 -0.00467 81 82 83 84 85 81 3S 0.32727 82 3PX -0.00757 0.07966 83 3PY 0.00000 0.00000 0.10286 84 3PZ -0.02107 -0.00076 0.00000 0.07936 85 4XX 0.00079 0.00653 0.00000 0.00624 0.00144 86 4YY -0.00718 -0.00183 0.00000 -0.00551 -0.00066 87 4ZZ -0.00088 -0.00396 0.00000 0.00254 -0.00009 88 4XY 0.00000 0.00000 -0.00162 0.00000 0.00000 89 4XZ -0.00048 0.00805 0.00000 -0.00435 0.00050 90 4YZ 0.00000 0.00000 -0.00699 0.00000 0.00000 91 7 H 1S -0.04094 -0.00166 -0.01848 0.01008 -0.00206 92 2S -0.03607 -0.00375 -0.03136 0.00986 -0.00182 93 8 H 1S -0.01981 0.00653 -0.01058 -0.00975 0.00112 94 2S -0.02077 0.00217 -0.00862 -0.00213 0.00093 95 9 H 1S 0.04364 -0.00365 0.02773 -0.01049 -0.00211 96 2S 0.05162 -0.01384 0.04098 -0.01555 -0.00339 97 10 H 1S 0.01097 0.00540 0.00000 -0.00026 0.00029 98 2S 0.00861 0.00804 0.00000 0.00119 0.00097 99 11 H 1S -0.01167 0.00050 0.00000 -0.00501 0.00029 100 2S -0.01083 0.00146 0.00000 -0.00864 0.00019 101 12 H 1S -0.01981 0.00653 0.01058 -0.00975 0.00112 102 2S -0.02077 0.00217 0.00862 -0.00213 0.00093 103 13 H 1S 0.04364 -0.00365 -0.02773 -0.01049 -0.00211 104 2S 0.05162 -0.01384 -0.04098 -0.01555 -0.00339 105 14 H 1S -0.04094 -0.00166 0.01848 0.01008 -0.00206 106 2S -0.03607 -0.00375 0.03136 0.00986 -0.00182 107 15 H 1S 0.09262 -0.07546 0.00000 0.08840 0.00141 108 2S 0.00860 -0.06549 0.00000 0.08072 0.00061 109 16 H 1S 0.08849 0.10962 0.00000 0.03784 0.01416 110 2S 0.00742 0.09978 0.00000 0.03644 0.01335 111 17 C 1S 0.01905 0.00210 -0.00194 -0.01002 -0.00011 112 2S -0.03325 -0.00274 0.00650 0.01717 -0.00001 113 2PX 0.02268 -0.01230 -0.00317 -0.01891 0.00100 114 2PY -0.05797 0.01583 -0.01178 0.02243 -0.00017 115 2PZ -0.05368 0.00145 0.03539 0.01570 -0.00094 116 3S -0.05050 -0.00923 -0.00576 0.03750 0.00094 117 3PX 0.01559 -0.00547 -0.00297 -0.01499 -0.00019 118 3PY -0.02648 0.01073 -0.01444 0.00883 0.00016 119 3PZ -0.02609 0.00023 0.01691 0.01278 0.00024 120 4XX 0.00028 -0.00086 0.00137 0.00024 0.00022 121 4YY -0.00349 0.00019 0.00105 0.00192 0.00004 122 4ZZ 0.00526 0.00031 -0.00341 -0.00357 -0.00032 123 4XY -0.00114 0.00058 0.00074 0.00122 0.00012 124 4XZ 0.00141 0.00020 -0.00087 0.00014 0.00015 125 4YZ 0.00304 0.00017 -0.00333 -0.00196 -0.00008 126 18 C 1S 0.01905 0.00210 0.00194 -0.01002 -0.00011 127 2S -0.03325 -0.00274 -0.00650 0.01717 -0.00001 128 2PX 0.02269 -0.01230 0.00317 -0.01891 0.00100 129 2PY 0.05797 -0.01583 -0.01178 -0.02242 0.00017 130 2PZ -0.05369 0.00144 -0.03540 0.01570 -0.00093 131 3S -0.05050 -0.00923 0.00576 0.03749 0.00094 132 3PX 0.01559 -0.00547 0.00297 -0.01500 -0.00019 133 3PY 0.02648 -0.01073 -0.01444 -0.00883 -0.00016 134 3PZ -0.02609 0.00023 -0.01691 0.01278 0.00024 135 4XX 0.00027 -0.00086 -0.00137 0.00024 0.00022 136 4YY -0.00349 0.00019 -0.00105 0.00192 0.00004 137 4ZZ 0.00526 0.00031 0.00341 -0.00357 -0.00032 138 4XY 0.00114 -0.00058 0.00074 -0.00122 -0.00012 139 4XZ 0.00141 0.00020 0.00087 0.00014 0.00015 140 4YZ -0.00305 -0.00017 -0.00333 0.00196 0.00008 141 19 H 1S 0.00972 -0.01159 0.00673 -0.00731 0.00082 142 2S 0.01367 -0.00589 0.00715 -0.00824 0.00132 143 20 H 1S 0.03352 -0.00213 -0.02370 -0.01031 -0.00024 144 2S 0.04624 0.00078 -0.03346 -0.02308 -0.00092 145 21 H 1S 0.03353 -0.00213 0.02370 -0.01031 -0.00024 146 2S 0.04624 0.00078 0.03346 -0.02308 -0.00092 147 22 H 1S 0.00972 -0.01159 -0.00673 -0.00731 0.00082 148 2S 0.01367 -0.00589 -0.00716 -0.00824 0.00132 86 87 88 89 90 86 4YY 0.00143 87 4ZZ -0.00023 0.00088 88 4XY 0.00000 0.00000 0.00037 89 4XZ 0.00015 -0.00073 0.00000 0.00151 90 4YZ 0.00000 0.00000 0.00014 0.00000 0.00103 91 7 H 1S 0.00771 -0.00263 0.00159 -0.00171 0.00183 92 2S 0.00589 -0.00221 0.00207 -0.00219 0.00491 93 8 H 1S -0.00054 -0.00012 0.00042 -0.00025 0.00047 94 2S -0.00113 0.00101 0.00115 -0.00185 0.00024 95 9 H 1S 0.00024 0.00041 0.00132 -0.00183 -0.00036 96 2S 0.00079 0.00052 0.00136 -0.00256 -0.00121 97 10 H 1S -0.00058 0.00049 0.00000 0.00126 0.00000 98 2S -0.00142 0.00068 0.00000 0.00238 0.00000 99 11 H 1S 0.00057 0.00015 0.00000 -0.00041 0.00000 100 2S 0.00047 0.00013 0.00000 -0.00046 0.00000 101 12 H 1S -0.00054 -0.00012 -0.00042 -0.00025 -0.00047 102 2S -0.00113 0.00101 -0.00115 -0.00185 -0.00024 103 13 H 1S 0.00024 0.00041 -0.00132 -0.00183 0.00036 104 2S 0.00079 0.00052 -0.00136 -0.00256 0.00121 105 14 H 1S 0.00771 -0.00263 -0.00159 -0.00171 -0.00183 106 2S 0.00589 -0.00221 -0.00207 -0.00219 -0.00491 107 15 H 1S -0.00838 0.00755 0.00000 -0.01421 0.00000 108 2S -0.00641 0.00795 0.00000 -0.01371 0.00000 109 16 H 1S -0.00874 -0.00510 0.00000 0.00998 0.00000 110 2S -0.00670 -0.00479 0.00000 0.01050 0.00000 111 17 C 1S 0.00057 -0.00147 0.00051 0.00134 -0.00093 112 2S -0.00150 0.00303 -0.00118 -0.00289 0.00165 113 2PX 0.00198 -0.00416 0.00197 0.00151 -0.00300 114 2PY 0.00022 0.00000 0.00072 -0.00147 0.00046 115 2PZ -0.00356 0.00738 -0.00321 -0.00540 0.00477 116 3S -0.00296 0.00442 -0.00052 -0.00568 0.00348 117 3PX 0.00139 -0.00209 0.00093 0.00139 -0.00135 118 3PY 0.00074 -0.00089 0.00054 0.00014 0.00157 119 3PZ -0.00250 0.00370 -0.00165 -0.00313 0.00193 120 4XX -0.00013 -0.00002 0.00015 0.00017 -0.00004 121 4YY 0.00004 0.00002 0.00001 -0.00017 -0.00029 122 4ZZ 0.00031 -0.00019 -0.00006 0.00020 0.00031 123 4XY 0.00004 -0.00006 -0.00010 0.00005 0.00009 124 4XZ 0.00006 -0.00029 0.00003 0.00008 -0.00033 125 4YZ -0.00013 0.00002 0.00021 0.00013 -0.00014 126 18 C 1S 0.00057 -0.00147 -0.00051 0.00134 0.00093 127 2S -0.00150 0.00303 0.00118 -0.00289 -0.00165 128 2PX 0.00198 -0.00416 -0.00197 0.00151 0.00300 129 2PY -0.00022 0.00000 0.00072 0.00147 0.00046 130 2PZ -0.00356 0.00738 0.00321 -0.00540 -0.00477 131 3S -0.00296 0.00442 0.00052 -0.00568 -0.00348 132 3PX 0.00139 -0.00209 -0.00093 0.00139 0.00135 133 3PY -0.00074 0.00089 0.00054 -0.00014 0.00157 134 3PZ -0.00250 0.00370 0.00165 -0.00313 -0.00193 135 4XX -0.00013 -0.00002 -0.00015 0.00017 0.00004 136 4YY 0.00004 0.00002 -0.00001 -0.00017 0.00029 137 4ZZ 0.00031 -0.00019 0.00006 0.00020 -0.00031 138 4XY -0.00004 0.00006 -0.00010 -0.00005 0.00009 139 4XZ 0.00006 -0.00029 -0.00003 0.00008 0.00033 140 4YZ 0.00013 -0.00002 0.00021 -0.00013 -0.00014 141 19 H 1S -0.00018 -0.00056 0.00087 0.00006 -0.00106 142 2S -0.00034 -0.00109 0.00147 0.00143 -0.00141 143 20 H 1S 0.00115 -0.00206 0.00076 0.00191 -0.00109 144 2S 0.00181 -0.00282 0.00078 0.00259 -0.00094 145 21 H 1S 0.00115 -0.00206 -0.00076 0.00191 0.00109 146 2S 0.00181 -0.00282 -0.00078 0.00259 0.00094 147 22 H 1S -0.00018 -0.00056 -0.00087 0.00006 0.00106 148 2S -0.00034 -0.00109 -0.00147 0.00143 0.00141 91 92 93 94 95 91 7 H 1S 0.21811 92 2S 0.18324 0.17485 93 8 H 1S -0.01158 -0.01037 0.21538 94 2S -0.01033 -0.00949 0.17825 0.16968 95 9 H 1S -0.01520 -0.01376 -0.02414 -0.04893 0.21562 96 2S -0.01601 -0.01496 -0.04862 -0.05352 0.17730 97 10 H 1S -0.00888 -0.01798 -0.01866 -0.02299 -0.00743 98 2S -0.01975 -0.02860 -0.01955 -0.02413 -0.00496 99 11 H 1S -0.00038 -0.00432 0.02764 0.05075 -0.01950 100 2S -0.00172 -0.00641 0.05111 0.07197 -0.02270 101 12 H 1S -0.00285 -0.00828 0.00014 0.01150 0.00011 102 2S -0.00285 -0.00748 0.01150 0.02435 -0.00791 103 13 H 1S 0.00480 0.00831 0.00011 -0.00791 -0.00943 104 2S 0.00888 0.01544 -0.00005 -0.00955 -0.01988 105 14 H 1S -0.00953 -0.02401 -0.00285 -0.00285 0.00480 106 2S -0.02401 -0.03923 -0.00828 -0.00748 0.00830 107 15 H 1S -0.00490 -0.00088 -0.00473 0.00992 0.00590 108 2S -0.00155 0.00256 0.01110 0.02634 0.00029 109 16 H 1S -0.01670 -0.01936 0.00533 0.00122 -0.01147 110 2S -0.01847 -0.02141 0.00905 0.00277 -0.02460 111 17 C 1S -0.00733 -0.00984 0.00099 0.00052 0.00011 112 2S 0.01433 0.01914 -0.00296 -0.00354 -0.00057 113 2PX -0.00350 -0.01513 0.00098 0.00277 0.00004 114 2PY 0.02895 0.04916 -0.00369 -0.01220 0.00301 115 2PZ 0.00594 0.01940 0.00354 0.01291 -0.00393 116 3S 0.04819 0.05609 -0.00013 0.00328 0.00336 117 3PX -0.00603 -0.01114 -0.00545 -0.00614 0.00030 118 3PY 0.02944 0.04057 -0.00252 -0.00882 0.00068 119 3PZ -0.00064 0.00586 0.00392 0.01002 -0.00237 120 4XX -0.00056 -0.00116 0.00020 0.00052 -0.00036 121 4YY -0.00095 -0.00100 0.00013 0.00009 0.00005 122 4ZZ 0.00051 0.00062 -0.00006 -0.00054 0.00019 123 4XY 0.00060 0.00077 -0.00097 -0.00201 0.00039 124 4XZ -0.00030 -0.00122 0.00010 0.00000 -0.00020 125 4YZ -0.00167 -0.00209 0.00066 0.00053 0.00014 126 18 C 1S 0.00954 0.01104 -0.00787 -0.01170 0.00353 127 2S -0.02023 -0.02175 0.01604 0.02463 -0.00566 128 2PX 0.00612 0.01570 -0.02653 -0.05793 0.01387 129 2PY -0.01989 -0.03888 0.01328 0.02545 -0.00911 130 2PZ -0.02783 -0.05391 0.02117 0.03306 -0.00159 131 3S -0.05338 -0.05391 0.04182 0.05528 -0.01938 132 3PX 0.00676 0.00975 -0.01725 -0.03462 0.01281 133 3PY -0.00467 -0.00946 0.01273 0.01872 -0.00682 134 3PZ -0.02045 -0.02940 0.02056 0.02724 0.00212 135 4XX -0.00402 -0.00453 -0.00246 -0.00369 -0.00007 136 4YY 0.00486 0.00589 -0.00052 -0.00107 0.00018 137 4ZZ 0.00216 0.00065 0.00159 0.00261 0.00047 138 4XY -0.00222 -0.00122 -0.00004 -0.00090 0.00024 139 4XZ 0.00103 0.00296 0.00033 0.00001 0.00054 140 4YZ 0.00457 0.00276 0.00003 -0.00002 -0.00056 141 19 H 1S -0.00405 -0.01260 0.00345 0.00905 -0.00231 142 2S -0.00957 -0.01782 0.00848 0.01517 -0.00386 143 20 H 1S -0.00545 -0.01319 -0.00040 -0.00465 0.00136 144 2S -0.01230 -0.01930 0.00322 -0.00191 0.00027 145 21 H 1S 0.00187 0.00896 0.00650 0.01433 -0.00239 146 2S 0.00922 0.01582 0.00244 0.00777 0.01073 147 22 H 1S -0.02063 -0.02055 -0.00991 -0.02336 0.00270 148 2S -0.02127 -0.02049 -0.02067 -0.03504 0.00017 96 97 98 99 100 96 2S 0.16545 97 10 H 1S -0.00445 0.21510 98 2S -0.00330 0.17530 0.16018 99 11 H 1S -0.02105 -0.02333 -0.04690 0.21598 100 2S -0.02324 -0.04957 -0.05446 0.17468 0.16214 101 12 H 1S -0.00005 -0.01866 -0.01955 0.02764 0.05111 102 2S -0.00955 -0.02299 -0.02413 0.05075 0.07197 103 13 H 1S -0.01988 -0.00743 -0.00496 -0.01950 -0.02271 104 2S -0.03031 -0.00445 -0.00330 -0.02105 -0.02324 105 14 H 1S 0.00888 -0.00888 -0.01975 -0.00038 -0.00172 106 2S 0.01544 -0.01798 -0.02860 -0.00432 -0.00641 107 15 H 1S 0.01048 -0.00195 -0.00554 -0.00037 -0.00189 108 2S 0.00178 -0.00590 -0.00986 0.00598 0.00719 109 16 H 1S -0.02519 0.00500 0.01179 -0.00121 -0.00057 110 2S -0.03908 0.00777 0.01792 -0.00070 -0.00036 111 17 C 1S 0.00174 -0.00145 -0.00088 0.00169 -0.00174 112 2S -0.00358 0.00403 0.00440 -0.00617 0.00005 113 2PX 0.00493 -0.00405 -0.00783 0.00464 -0.01101 114 2PY -0.00465 0.00220 0.00275 -0.00593 -0.01033 115 2PZ -0.00380 -0.00375 -0.00499 0.00896 0.00376 116 3S -0.00399 0.00430 0.00330 0.00033 0.00972 117 3PX 0.00274 0.00387 0.00307 -0.00724 -0.01426 118 3PY -0.00465 0.00023 0.00028 -0.00032 -0.00435 119 3PZ -0.00320 -0.00385 -0.00459 0.01211 0.01035 120 4XX -0.00013 0.00014 0.00065 0.00078 -0.00030 121 4YY 0.00004 0.00031 0.00019 -0.00088 -0.00085 122 4ZZ 0.00011 -0.00016 -0.00055 -0.00037 0.00058 123 4XY -0.00001 0.00050 0.00062 -0.00049 -0.00047 124 4XZ -0.00023 -0.00083 -0.00113 0.00037 0.00048 125 4YZ -0.00019 0.00034 0.00058 -0.00025 0.00008 126 18 C 1S 0.00196 -0.00145 -0.00088 0.00169 -0.00174 127 2S -0.00417 0.00403 0.00440 -0.00617 0.00005 128 2PX 0.00968 -0.00405 -0.00782 0.00464 -0.01101 129 2PY -0.00143 -0.00220 -0.00275 0.00593 0.01034 130 2PZ -0.01140 -0.00375 -0.00499 0.00895 0.00376 131 3S -0.01462 0.00430 0.00330 0.00033 0.00972 132 3PX 0.01057 0.00388 0.00307 -0.00724 -0.01426 133 3PY -0.00390 -0.00024 -0.00028 0.00032 0.00435 134 3PZ -0.00370 -0.00385 -0.00459 0.01211 0.01035 135 4XX -0.00088 0.00014 0.00065 0.00078 -0.00030 136 4YY -0.00038 0.00031 0.00019 -0.00088 -0.00085 137 4ZZ 0.00187 -0.00016 -0.00055 -0.00037 0.00058 138 4XY 0.00037 -0.00050 -0.00062 0.00049 0.00047 139 4XZ 0.00087 -0.00083 -0.00113 0.00037 0.00048 140 4YZ -0.00131 -0.00034 -0.00058 0.00025 -0.00008 141 19 H 1S 0.00176 -0.00131 -0.00208 0.00453 -0.00233 142 2S 0.00102 -0.00289 -0.00180 0.00976 0.00132 143 20 H 1S -0.00015 0.00095 0.00143 -0.00350 0.00635 144 2S -0.00160 -0.00474 -0.00568 0.00395 0.01032 145 21 H 1S 0.00850 0.00095 0.00142 -0.00350 0.00635 146 2S 0.02097 -0.00474 -0.00569 0.00395 0.01032 147 22 H 1S 0.00029 -0.00130 -0.00208 0.00453 -0.00233 148 2S -0.00431 -0.00288 -0.00180 0.00976 0.00131 101 102 103 104 105 101 12 H 1S 0.21538 102 2S 0.17825 0.16968 103 13 H 1S -0.02414 -0.04893 0.21562 104 2S -0.04862 -0.05352 0.17730 0.16545 105 14 H 1S -0.01158 -0.01033 -0.01520 -0.01601 0.21811 106 2S -0.01037 -0.00949 -0.01376 -0.01496 0.18324 107 15 H 1S -0.00473 0.00992 0.00590 0.01048 -0.00490 108 2S 0.01110 0.02634 0.00029 0.00178 -0.00155 109 16 H 1S 0.00533 0.00122 -0.01147 -0.02519 -0.01670 110 2S 0.00905 0.00277 -0.02460 -0.03908 -0.01847 111 17 C 1S -0.00787 -0.01170 0.00353 0.00196 0.00954 112 2S 0.01604 0.02463 -0.00566 -0.00418 -0.02023 113 2PX -0.02653 -0.05793 0.01387 0.00968 0.00612 114 2PY -0.01328 -0.02545 0.00911 0.00143 0.01989 115 2PZ 0.02118 0.03306 -0.00159 -0.01140 -0.02783 116 3S 0.04182 0.05528 -0.01939 -0.01462 -0.05337 117 3PX -0.01725 -0.03462 0.01281 0.01057 0.00676 118 3PY -0.01273 -0.01872 0.00682 0.00390 0.00467 119 3PZ 0.02056 0.02724 0.00212 -0.00370 -0.02045 120 4XX -0.00246 -0.00369 -0.00007 -0.00088 -0.00402 121 4YY -0.00052 -0.00107 0.00018 -0.00038 0.00486 122 4ZZ 0.00159 0.00261 0.00047 0.00187 0.00217 123 4XY 0.00004 0.00091 -0.00024 -0.00037 0.00222 124 4XZ 0.00033 0.00002 0.00054 0.00087 0.00103 125 4YZ -0.00003 0.00002 0.00056 0.00131 -0.00457 126 18 C 1S 0.00099 0.00052 0.00011 0.00174 -0.00733 127 2S -0.00296 -0.00354 -0.00057 -0.00358 0.01433 128 2PX 0.00098 0.00277 0.00004 0.00493 -0.00350 129 2PY 0.00369 0.01220 -0.00301 0.00465 -0.02895 130 2PZ 0.00354 0.01290 -0.00393 -0.00380 0.00594 131 3S -0.00014 0.00328 0.00336 -0.00399 0.04819 132 3PX -0.00545 -0.00614 0.00030 0.00274 -0.00603 133 3PY 0.00252 0.00882 -0.00068 0.00465 -0.02944 134 3PZ 0.00392 0.01002 -0.00237 -0.00320 -0.00064 135 4XX 0.00020 0.00052 -0.00036 -0.00013 -0.00056 136 4YY 0.00013 0.00009 0.00005 0.00004 -0.00095 137 4ZZ -0.00006 -0.00054 0.00019 0.00011 0.00051 138 4XY 0.00097 0.00201 -0.00039 0.00001 -0.00060 139 4XZ 0.00010 0.00000 -0.00020 -0.00023 -0.00030 140 4YZ -0.00066 -0.00053 -0.00014 0.00019 0.00167 141 19 H 1S -0.00991 -0.02336 0.00270 0.00030 -0.02063 142 2S -0.02067 -0.03504 0.00017 -0.00431 -0.02127 143 20 H 1S 0.00650 0.01433 -0.00239 0.00849 0.00187 144 2S 0.00244 0.00777 0.01072 0.02097 0.00922 145 21 H 1S -0.00040 -0.00465 0.00136 -0.00015 -0.00545 146 2S 0.00322 -0.00191 0.00027 -0.00160 -0.01230 147 22 H 1S 0.00345 0.00905 -0.00231 0.00176 -0.00405 148 2S 0.00848 0.01517 -0.00386 0.00102 -0.00957 106 107 108 109 110 106 2S 0.17485 107 15 H 1S -0.00088 0.21461 108 2S 0.00256 0.17316 0.16034 109 16 H 1S -0.01936 -0.02591 -0.04730 0.21515 110 2S -0.02141 -0.04946 -0.05216 0.17718 0.16639 111 17 C 1S 0.01104 -0.00841 -0.01215 0.00297 0.00150 112 2S -0.02175 0.01721 0.02648 -0.00687 -0.00365 113 2PX 0.01570 -0.01352 -0.02597 -0.00134 0.00854 114 2PY 0.03888 -0.00034 0.00671 -0.00079 -0.00117 115 2PZ -0.05391 0.02783 0.05688 -0.01267 -0.00890 116 3S -0.05391 0.04774 0.06140 -0.01223 -0.00733 117 3PX 0.00975 -0.01387 -0.02108 -0.00296 0.00121 118 3PY 0.00946 -0.00736 -0.00547 0.00415 0.00404 119 3PZ -0.02940 0.02122 0.03559 -0.00347 -0.00159 120 4XX -0.00453 0.00041 -0.00015 0.00064 0.00200 121 4YY 0.00589 0.00109 0.00148 -0.00044 -0.00022 122 4ZZ 0.00065 -0.00300 -0.00366 -0.00030 -0.00187 123 4XY 0.00123 0.00022 0.00015 0.00104 0.00116 124 4XZ 0.00296 -0.00032 -0.00107 0.00114 0.00095 125 4YZ -0.00276 -0.00137 -0.00166 0.00021 -0.00022 126 18 C 1S -0.00984 -0.00841 -0.01215 0.00297 0.00150 127 2S 0.01914 0.01721 0.02649 -0.00687 -0.00365 128 2PX -0.01514 -0.01353 -0.02597 -0.00134 0.00854 129 2PY -0.04916 0.00034 -0.00671 0.00079 0.00117 130 2PZ 0.01940 0.02782 0.05688 -0.01267 -0.00890 131 3S 0.05608 0.04774 0.06140 -0.01223 -0.00733 132 3PX -0.01115 -0.01387 -0.02108 -0.00296 0.00121 133 3PY -0.04057 0.00736 0.00547 -0.00415 -0.00405 134 3PZ 0.00586 0.02121 0.03559 -0.00347 -0.00159 135 4XX -0.00116 0.00041 -0.00015 0.00064 0.00200 136 4YY -0.00100 0.00109 0.00148 -0.00044 -0.00022 137 4ZZ 0.00062 -0.00300 -0.00366 -0.00030 -0.00187 138 4XY -0.00077 -0.00022 -0.00015 -0.00104 -0.00116 139 4XZ -0.00122 -0.00032 -0.00107 0.00114 0.00095 140 4YZ 0.00209 0.00137 0.00166 -0.00021 0.00022 141 19 H 1S -0.02055 0.00137 -0.00241 -0.00252 0.00599 142 2S -0.02049 -0.00535 -0.01079 0.00597 0.01383 143 20 H 1S 0.00896 -0.01039 -0.02140 0.00381 -0.00174 144 2S 0.01582 -0.02237 -0.03379 0.00436 -0.00418 145 21 H 1S -0.01319 -0.01039 -0.02140 0.00381 -0.00174 146 2S -0.01930 -0.02237 -0.03379 0.00436 -0.00418 147 22 H 1S -0.01259 0.00137 -0.00241 -0.00252 0.00599 148 2S -0.01782 -0.00535 -0.01079 0.00597 0.01384 111 112 113 114 115 111 17 C 1S 2.05167 112 2S -0.05410 0.30556 113 2PX 0.00010 -0.00035 0.40160 114 2PY 0.00178 -0.00041 -0.00457 0.37885 115 2PZ 0.00015 0.00110 0.00674 0.00708 0.39521 116 3S -0.18923 0.28745 -0.03446 0.00796 0.02864 117 3PX 0.00262 -0.00124 0.18627 0.00046 -0.00252 118 3PY -0.00148 -0.00135 -0.00009 0.17738 0.00092 119 3PZ -0.00293 0.00033 -0.00265 -0.00082 0.18146 120 4XX -0.01746 -0.00078 0.01705 -0.00946 0.00522 121 4YY -0.01542 -0.00556 -0.00019 0.01557 -0.00177 122 4ZZ -0.01689 -0.00234 -0.01368 -0.00930 -0.00753 123 4XY 0.00092 -0.00191 -0.01329 0.00103 -0.00239 124 4XZ -0.00111 0.00275 0.00476 -0.00172 -0.01403 125 4YZ -0.00153 0.00302 -0.00228 -0.00257 -0.01256 126 18 C 1S 0.00990 -0.01825 0.00111 -0.06169 -0.00025 127 2S -0.01825 0.02769 -0.00240 0.12618 -0.00087 128 2PX 0.00112 -0.00242 0.00044 0.00239 -0.00481 129 2PY 0.06169 -0.12618 -0.00242 -0.31482 0.01221 130 2PZ -0.00025 -0.00088 -0.00482 -0.01222 0.00947 131 3S 0.00474 0.01151 -0.00122 0.12736 0.00875 132 3PX 0.00157 -0.00415 -0.00641 0.00538 -0.00451 133 3PY 0.01387 -0.04040 -0.01286 -0.15133 0.01913 134 3PZ -0.00181 0.00455 0.00151 -0.01203 0.00620 135 4XX 0.00202 -0.00462 -0.00028 -0.00744 -0.00027 136 4YY -0.00692 0.01202 -0.00013 0.00858 0.00038 137 4ZZ 0.00231 -0.00523 0.00132 -0.00783 -0.00123 138 4XY 0.00016 -0.00022 -0.01125 -0.00006 -0.00038 139 4XZ 0.00007 -0.00014 -0.00036 0.00068 0.00054 140 4YZ -0.00030 0.00046 -0.00058 0.00043 -0.01013 141 19 H 1S -0.05296 0.10287 0.25031 -0.08802 0.03441 142 2S -0.00715 0.02403 0.22839 -0.07647 0.03121 143 20 H 1S -0.05346 0.10291 -0.10087 -0.09699 -0.22618 144 2S -0.00726 0.02291 -0.08788 -0.08329 -0.20663 145 21 H 1S 0.00835 -0.02004 0.01195 -0.02935 0.01674 146 2S 0.00982 -0.02058 0.02672 -0.05396 0.02949 147 22 H 1S 0.00752 -0.01915 -0.02372 -0.02881 -0.00189 148 2S 0.00855 -0.01867 -0.03952 -0.05485 -0.00707 116 117 118 119 120 116 3S 0.31015 117 3PX -0.02213 0.08877 118 3PY 0.00563 0.00127 0.08753 119 3PZ 0.01779 -0.00564 -0.00253 0.08606 120 4XX -0.00045 0.00778 -0.00404 0.00219 0.00145 121 4YY -0.00481 -0.00011 0.00643 -0.00069 -0.00035 122 4ZZ -0.00114 -0.00596 -0.00384 -0.00356 -0.00050 123 4XY -0.00101 -0.00631 0.00075 -0.00085 -0.00058 124 4XZ 0.00163 0.00210 -0.00093 -0.00613 -0.00004 125 4YZ 0.00264 -0.00085 -0.00136 -0.00565 -0.00019 126 18 C 1S 0.00474 0.00157 -0.01387 -0.00181 0.00202 127 2S 0.01151 -0.00415 0.04041 0.00455 -0.00462 128 2PX -0.00123 -0.00641 0.01284 0.00151 -0.00028 129 2PY -0.12736 -0.00540 -0.15133 0.01203 0.00744 130 2PZ 0.00875 -0.00451 -0.01913 0.00620 -0.00027 131 3S -0.00574 -0.00543 0.03527 0.01155 -0.00499 132 3PX -0.00543 -0.00451 0.00856 -0.00186 -0.00039 133 3PY -0.03527 -0.00857 -0.07174 0.01217 0.00346 134 3PZ 0.01155 -0.00186 -0.01217 0.00528 0.00030 135 4XX -0.00499 -0.00039 -0.00346 0.00030 0.00021 136 4YY 0.01324 -0.00006 0.00487 -0.00010 -0.00013 137 4ZZ -0.00664 0.00099 -0.00406 -0.00094 0.00017 138 4XY 0.00018 -0.00540 -0.00011 0.00015 -0.00052 139 4XZ 0.00018 -0.00049 0.00088 0.00046 -0.00002 140 4YZ 0.00152 -0.00042 0.00051 -0.00461 -0.00014 141 19 H 1S 0.07909 0.11495 -0.04070 0.01293 0.01374 142 2S 0.00318 0.10538 -0.03512 0.01116 0.01301 143 20 H 1S 0.08983 -0.04462 -0.04471 -0.10137 -0.00525 144 2S 0.01003 -0.03808 -0.03780 -0.09280 -0.00546 145 21 H 1S -0.03358 0.00614 -0.01729 0.00863 0.00104 146 2S -0.03099 0.01352 -0.02427 0.01262 0.00268 147 22 H 1S -0.02369 -0.01691 -0.01540 0.00536 -0.00097 148 2S -0.01906 -0.02260 -0.02325 0.00189 -0.00059 121 122 123 124 125 121 4YY 0.00120 122 4ZZ -0.00030 0.00140 123 4XY 0.00013 0.00045 0.00084 124 4XZ 0.00001 0.00009 -0.00012 0.00071 125 4YZ -0.00019 0.00038 0.00004 0.00045 0.00092 126 18 C 1S -0.00692 0.00231 -0.00016 0.00007 0.00030 127 2S 0.01202 -0.00523 0.00022 -0.00014 -0.00046 128 2PX -0.00013 0.00133 0.01125 -0.00036 0.00058 129 2PY -0.00858 0.00783 -0.00007 -0.00068 0.00043 130 2PZ 0.00038 -0.00123 0.00038 0.00054 0.01013 131 3S 0.01324 -0.00664 -0.00018 0.00018 -0.00152 132 3PX -0.00006 0.00099 0.00540 -0.00049 0.00042 133 3PY -0.00487 0.00406 -0.00011 -0.00088 0.00051 134 3PZ -0.00010 -0.00094 -0.00015 0.00046 0.00461 135 4XX -0.00013 0.00017 0.00052 -0.00002 0.00014 136 4YY -0.00008 -0.00019 -0.00005 0.00006 0.00000 137 4ZZ -0.00019 0.00027 -0.00044 0.00002 -0.00015 138 4XY 0.00005 0.00044 0.00071 -0.00014 0.00018 139 4XZ 0.00006 0.00002 0.00014 -0.00005 -0.00040 140 4YZ 0.00000 0.00015 0.00018 0.00040 0.00058 141 19 H 1S -0.00551 -0.00797 -0.00994 0.00297 -0.00069 142 2S -0.00389 -0.00761 -0.00907 0.00183 -0.00141 143 20 H 1S -0.00459 0.01011 0.00376 0.00822 0.01010 144 2S -0.00304 0.01018 0.00394 0.00698 0.00916 145 21 H 1S 0.00173 -0.00005 -0.00344 -0.00095 -0.00644 146 2S -0.00144 0.00053 -0.00382 -0.00117 -0.00602 147 22 H 1S 0.00214 0.00143 0.00779 -0.00053 0.00132 148 2S -0.00092 0.00313 0.00766 -0.00038 0.00169 126 127 128 129 130 126 18 C 1S 2.05167 127 2S -0.05410 0.30556 128 2PX 0.00010 -0.00036 0.40160 129 2PY -0.00178 0.00041 0.00457 0.37885 130 2PZ 0.00015 0.00110 0.00674 -0.00708 0.39522 131 3S -0.18923 0.28745 -0.03446 -0.00796 0.02864 132 3PX 0.00262 -0.00124 0.18627 -0.00046 -0.00252 133 3PY 0.00148 0.00135 0.00009 0.17738 -0.00092 134 3PZ -0.00293 0.00033 -0.00265 0.00082 0.18145 135 4XX -0.01746 -0.00078 0.01705 0.00945 0.00522 136 4YY -0.01542 -0.00556 -0.00019 -0.01557 -0.00177 137 4ZZ -0.01689 -0.00234 -0.01368 0.00930 -0.00753 138 4XY -0.00092 0.00191 0.01329 0.00102 0.00239 139 4XZ -0.00111 0.00275 0.00477 0.00172 -0.01402 140 4YZ 0.00153 -0.00302 0.00228 -0.00258 0.01256 141 19 H 1S 0.00752 -0.01915 -0.02372 0.02882 -0.00189 142 2S 0.00855 -0.01867 -0.03951 0.05485 -0.00707 143 20 H 1S 0.00835 -0.02004 0.01195 0.02935 0.01674 144 2S 0.00982 -0.02058 0.02673 0.05395 0.02949 145 21 H 1S -0.05346 0.10291 -0.10084 0.09701 -0.22618 146 2S -0.00726 0.02292 -0.08786 0.08330 -0.20663 147 22 H 1S -0.05296 0.10287 0.25032 0.08799 0.03444 148 2S -0.00715 0.02402 0.22840 0.07645 0.03123 131 132 133 134 135 131 3S 0.31015 132 3PX -0.02213 0.08877 133 3PY -0.00563 -0.00127 0.08753 134 3PZ 0.01779 -0.00564 0.00253 0.08605 135 4XX -0.00045 0.00778 0.00404 0.00219 0.00145 136 4YY -0.00481 -0.00011 -0.00643 -0.00069 -0.00035 137 4ZZ -0.00114 -0.00596 0.00384 -0.00356 -0.00050 138 4XY 0.00101 0.00630 0.00074 0.00085 0.00058 139 4XZ 0.00163 0.00210 0.00093 -0.00613 -0.00004 140 4YZ -0.00264 0.00085 -0.00136 0.00565 0.00019 141 19 H 1S -0.02369 -0.01690 0.01540 0.00536 -0.00097 142 2S -0.01906 -0.02259 0.02325 0.00189 -0.00059 143 20 H 1S -0.03358 0.00615 0.01729 0.00863 0.00104 144 2S -0.03099 0.01352 0.02426 0.01262 0.00268 145 21 H 1S 0.08983 -0.04461 0.04472 -0.10137 -0.00525 146 2S 0.01003 -0.03807 0.03780 -0.09280 -0.00547 147 22 H 1S 0.07909 0.11495 0.04068 0.01294 0.01374 148 2S 0.00318 0.10538 0.03511 0.01117 0.01301 136 137 138 139 140 136 4YY 0.00120 137 4ZZ -0.00030 0.00140 138 4XY -0.00013 -0.00045 0.00084 139 4XZ 0.00001 0.00009 0.00012 0.00071 140 4YZ 0.00019 -0.00038 0.00004 -0.00045 0.00092 141 19 H 1S 0.00214 0.00143 -0.00779 -0.00053 -0.00132 142 2S -0.00092 0.00312 -0.00766 -0.00038 -0.00169 143 20 H 1S 0.00173 -0.00005 0.00344 -0.00095 0.00644 144 2S -0.00144 0.00053 0.00382 -0.00117 0.00602 145 21 H 1S -0.00459 0.01011 -0.00376 0.00822 -0.01011 146 2S -0.00304 0.01018 -0.00394 0.00698 -0.00916 147 22 H 1S -0.00551 -0.00797 0.00994 0.00297 0.00069 148 2S -0.00389 -0.00760 0.00907 0.00183 0.00141 141 142 143 144 145 141 19 H 1S 0.21562 142 2S 0.17441 0.15825 143 20 H 1S -0.02485 -0.04931 0.21475 144 2S -0.04768 -0.05298 0.17269 0.15791 145 21 H 1S 0.01591 0.02844 -0.02419 -0.02764 0.21475 146 2S 0.03037 0.03973 -0.02764 -0.02984 0.17269 147 22 H 1S -0.02806 -0.03135 0.01592 0.03037 -0.02485 148 2S -0.03135 -0.03459 0.02845 0.03974 -0.04931 146 147 148 146 2S 0.15790 147 22 H 1S -0.04768 0.21562 148 2S -0.05298 0.17441 0.15825 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05213 2 2S -0.01170 0.31115 3 2PX 0.00000 0.00000 0.38576 4 2PY 0.00000 0.00000 0.00000 0.40179 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38164 6 3S -0.03620 0.23066 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09471 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08896 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09206 10 4XX -0.00113 -0.00433 0.00000 0.00000 0.00000 11 4YY -0.00133 -0.00075 0.00000 0.00000 0.00000 12 4ZZ -0.00111 -0.00470 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00013 -0.00110 0.00000 -0.00007 17 2S -0.00014 0.00351 0.02265 0.00006 0.00137 18 2PX -0.00108 0.02272 0.07055 0.00033 0.00556 19 2PY -0.00001 0.00011 0.00040 0.00043 0.00001 20 2PZ -0.00005 0.00114 0.00484 0.00002 -0.00029 21 3S 0.00038 0.00186 0.03107 -0.00017 0.00237 22 3PX -0.00129 0.01879 0.03002 0.00042 0.00319 23 3PY 0.00000 0.00012 0.00021 0.00287 0.00002 24 3PZ -0.00007 0.00093 0.00337 0.00004 0.00057 25 4XX -0.00010 0.00231 0.00179 0.00005 0.00054 26 4YY 0.00000 -0.00024 -0.00065 0.00000 -0.00007 27 4ZZ 0.00000 -0.00023 -0.00059 0.00000 0.00002 28 4XY 0.00000 0.00002 0.00004 0.00102 0.00000 29 4XZ -0.00002 0.00030 0.00068 0.00001 0.00061 30 4YZ 0.00000 0.00000 0.00001 0.00010 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00010 -0.00003 -0.00003 33 2PX 0.00000 -0.00009 -0.00023 -0.00002 -0.00006 34 2PY 0.00000 -0.00004 -0.00010 -0.00003 -0.00004 35 2PZ 0.00000 -0.00003 -0.00009 -0.00002 0.00000 36 3S 0.00001 -0.00017 -0.00100 -0.00096 -0.00049 37 3PX 0.00008 -0.00116 -0.00116 -0.00019 -0.00035 38 3PY 0.00003 -0.00073 -0.00116 -0.00026 -0.00080 39 3PZ 0.00001 -0.00027 -0.00109 -0.00046 0.00000 40 4XX 0.00000 0.00001 0.00004 0.00000 0.00001 41 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 49 2PY 0.00000 -0.00001 -0.00003 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 -0.00036 -0.00030 -0.00050 -0.00006 52 3PX 0.00000 -0.00015 -0.00007 -0.00057 0.00007 53 3PY 0.00002 -0.00061 -0.00062 -0.00041 -0.00005 54 3PZ 0.00000 0.00003 0.00006 0.00008 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00012 0.00000 -0.00039 0.00000 63 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 64 2PY 0.00000 -0.00039 0.00000 -0.00102 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 66 3S 0.00008 -0.00070 0.00000 -0.00329 0.00000 67 3PX 0.00000 0.00000 -0.00034 0.00000 0.00000 68 3PY 0.00020 -0.00157 0.00000 -0.00339 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00040 70 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 71 4YY 0.00000 0.00005 0.00000 0.00026 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00013 -0.00002 -0.00068 -0.00046 77 2S -0.00014 0.00358 0.00043 0.01370 0.00942 78 2PX -0.00002 0.00048 0.00023 0.00119 0.00090 79 2PY -0.00067 0.01463 0.00115 0.02363 0.02727 80 2PZ -0.00043 0.00839 0.00076 0.02153 0.00649 81 3S 0.00034 0.00032 0.00053 0.02028 0.01262 82 3PX -0.00003 0.00039 0.00026 0.00062 0.00062 83 3PY -0.00070 0.01112 0.00079 0.00549 0.02082 84 3PZ -0.00046 0.00588 0.00055 0.01315 -0.00138 85 4XX 0.00000 -0.00023 0.00002 -0.00034 -0.00029 86 4YY -0.00004 0.00085 0.00010 -0.00062 0.00148 87 4ZZ -0.00001 0.00010 0.00005 0.00047 -0.00044 88 4XY 0.00000 0.00006 0.00053 0.00008 0.00011 89 4XZ 0.00000 0.00005 0.00041 0.00008 0.00003 90 4YZ -0.00007 0.00141 0.00011 0.00160 0.00026 91 7 H 1S -0.00174 0.02796 0.00905 0.07395 0.01504 92 2S -0.00102 0.01084 0.00614 0.05052 0.01019 93 8 H 1S 0.00000 -0.00013 -0.00045 -0.00001 -0.00004 94 2S 0.00015 -0.00236 -0.00737 -0.00009 -0.00078 95 9 H 1S 0.00000 -0.00012 -0.00027 -0.00011 -0.00010 96 2S 0.00013 -0.00198 -0.00404 -0.00185 -0.00199 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00007 0.00029 0.00001 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00004 -0.00019 0.00003 -0.00012 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00001 -0.00002 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00015 0.00001 0.00051 0.00002 107 15 H 1S 0.00000 -0.00010 -0.00002 -0.00011 -0.00026 108 2S 0.00013 -0.00209 -0.00053 -0.00176 -0.00460 109 16 H 1S 0.00000 -0.00011 -0.00017 -0.00011 -0.00019 110 2S 0.00012 -0.00187 -0.00298 -0.00191 -0.00288 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00005 -0.00004 -0.00016 -0.00004 113 2PX 0.00000 -0.00004 -0.00001 -0.00007 -0.00001 114 2PY 0.00000 -0.00015 -0.00008 -0.00026 -0.00022 115 2PZ 0.00000 -0.00008 -0.00003 -0.00017 0.00000 116 3S 0.00005 -0.00164 0.00001 -0.00458 -0.00014 117 3PX 0.00003 -0.00066 -0.00002 -0.00091 -0.00004 118 3PY 0.00010 -0.00231 -0.00082 -0.00343 -0.00204 119 3PZ 0.00005 -0.00111 -0.00016 -0.00101 0.00008 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00001 0.00001 0.00002 0.00001 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00001 0.00000 0.00001 0.00002 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00001 0.00002 0.00003 0.00002 126 18 C 1S 0.00000 -0.00012 -0.00032 -0.00008 -0.00070 127 2S -0.00013 0.00330 0.00678 0.00145 0.01451 128 2PX -0.00034 0.00739 0.00320 0.00171 0.02034 129 2PY -0.00007 0.00161 0.00233 -0.00029 0.00515 130 2PZ -0.00065 0.01397 0.01886 0.00382 0.02575 131 3S 0.00038 0.00349 0.00889 0.00360 0.02221 132 3PX -0.00039 0.00658 -0.00264 0.00090 0.01414 133 3PY -0.00006 0.00069 0.00173 0.00168 0.00390 134 3PZ -0.00073 0.01122 0.01251 0.00223 0.00740 135 4XX 0.00000 0.00002 -0.00036 0.00004 0.00045 136 4YY 0.00000 -0.00020 -0.00015 0.00002 -0.00039 137 4ZZ -0.00004 0.00086 0.00132 0.00035 -0.00062 138 4XY -0.00001 0.00014 0.00002 0.00010 0.00029 139 4XZ -0.00005 0.00107 0.00011 0.00029 0.00111 140 4YZ -0.00001 0.00027 0.00029 0.00028 0.00031 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00011 0.00011 0.00012 0.00010 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00000 0.00009 0.00002 0.00019 0.00012 145 21 H 1S 0.00000 -0.00010 -0.00001 0.00000 -0.00041 146 2S 0.00012 -0.00208 -0.00004 0.00000 -0.00746 147 22 H 1S 0.00000 -0.00013 -0.00036 0.00000 -0.00010 148 2S 0.00013 -0.00219 -0.00580 0.00000 -0.00141 6 7 8 9 10 6 3S 0.29011 7 3PX 0.00000 0.07737 8 3PY 0.00000 0.00000 0.06304 9 3PZ 0.00000 0.00000 0.00000 0.07435 10 4XX -0.00330 0.00000 0.00000 0.00000 0.00144 11 4YY 0.00039 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00371 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00004 -0.00148 0.00002 -0.00012 -0.00011 17 2S 0.00260 0.01909 -0.00009 0.00138 0.00241 18 2PX 0.02792 0.02727 0.00020 0.00326 0.00197 19 2PY 0.00037 -0.00001 0.00121 -0.00004 0.00002 20 2PZ 0.00063 0.00312 0.00003 0.00064 0.00060 21 3S -0.00592 0.02432 -0.00032 0.00222 0.00391 22 3PX 0.02054 0.01073 0.00031 0.00219 0.00164 23 3PY 0.00038 -0.00004 0.00313 -0.00003 0.00001 24 3PZ 0.00028 0.00266 0.00004 0.00142 0.00041 25 4XX 0.00326 0.00135 0.00004 0.00033 0.00000 26 4YY -0.00081 -0.00142 -0.00001 -0.00009 -0.00003 27 4ZZ -0.00108 -0.00093 0.00000 -0.00014 -0.00001 28 4XY 0.00000 0.00000 0.00054 0.00000 0.00000 29 4XZ 0.00021 0.00012 0.00000 0.00039 -0.00005 30 4YZ 0.00000 0.00000 0.00006 0.00000 0.00000 31 3 C 1S 0.00001 0.00008 0.00002 0.00002 0.00000 32 2S -0.00023 -0.00140 -0.00019 -0.00044 0.00000 33 2PX -0.00217 -0.00308 0.00045 -0.00103 0.00000 34 2PY -0.00018 -0.00086 -0.00005 -0.00031 0.00000 35 2PZ 0.00020 -0.00089 0.00016 0.00000 0.00000 36 3S 0.00099 -0.00316 -0.00153 -0.00167 -0.00003 37 3PX -0.00523 -0.00366 0.00069 -0.00166 0.00002 38 3PY -0.00131 -0.00183 0.00023 -0.00111 -0.00005 39 3PZ 0.00055 -0.00218 -0.00014 -0.00017 -0.00003 40 4XX 0.00025 0.00042 0.00000 0.00015 0.00000 41 4YY -0.00007 -0.00020 0.00001 -0.00002 0.00000 42 4ZZ -0.00009 -0.00008 -0.00001 -0.00004 0.00000 43 4XY 0.00003 0.00009 0.00000 0.00000 0.00000 44 4XZ 0.00004 0.00006 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 47 2S -0.00017 -0.00028 -0.00019 0.00003 0.00000 48 2PX 0.00023 0.00004 0.00016 0.00011 0.00000 49 2PY -0.00035 -0.00077 0.00040 0.00007 0.00000 50 2PZ -0.00003 -0.00001 -0.00004 0.00004 0.00000 51 3S -0.00243 -0.00135 -0.00167 -0.00002 -0.00001 52 3PX 0.00035 -0.00007 -0.00044 0.00030 0.00002 53 3PY -0.00236 -0.00202 0.00018 0.00014 -0.00003 54 3PZ 0.00001 0.00005 0.00005 0.00017 0.00000 55 4XX 0.00001 0.00002 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00002 -0.00001 0.00000 57 4ZZ -0.00001 -0.00001 -0.00002 0.00000 0.00000 58 4XY -0.00002 0.00001 -0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00001 0.00000 -0.00001 0.00000 61 5 C 1S 0.00008 0.00000 0.00020 0.00000 0.00000 62 2S -0.00070 0.00000 -0.00157 0.00000 0.00000 63 2PX 0.00000 -0.00034 0.00000 0.00000 0.00000 64 2PY -0.00329 0.00000 -0.00339 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00039 0.00000 66 3S 0.00147 0.00000 -0.00356 0.00000 -0.00008 67 3PX 0.00000 -0.00051 0.00000 0.00000 0.00000 68 3PY -0.00356 0.00000 -0.00374 0.00000 -0.00015 69 3PZ 0.00000 0.00000 0.00000 -0.00069 0.00000 70 4XX -0.00008 0.00000 -0.00015 0.00000 0.00000 71 4YY 0.00042 0.00000 0.00084 0.00000 0.00000 72 4ZZ -0.00014 0.00000 -0.00032 0.00000 0.00000 73 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00000 76 6 C 1S 0.00017 -0.00002 -0.00089 -0.00039 0.00000 77 2S 0.00144 0.00043 0.01059 0.00626 -0.00025 78 2PX 0.00082 0.00131 0.00055 0.00046 0.00002 79 2PY 0.01426 0.00072 0.00486 0.01834 -0.00038 80 2PZ 0.01293 0.00043 0.01222 -0.00105 -0.00033 81 3S -0.01007 0.00055 0.01556 0.00744 -0.00095 82 3PX 0.00063 0.00074 0.00035 0.00040 -0.00007 83 3PY 0.00814 0.00051 -0.00272 0.01716 -0.00096 84 3PZ 0.00926 0.00043 0.00903 -0.00415 -0.00048 85 4XX -0.00111 -0.00005 -0.00065 -0.00053 0.00002 86 4YY 0.00183 0.00011 -0.00034 0.00123 -0.00002 87 4ZZ 0.00003 -0.00001 0.00033 -0.00056 0.00000 88 4XY 0.00002 0.00034 0.00001 0.00004 0.00000 89 4XZ 0.00004 0.00020 0.00003 0.00000 0.00000 90 4YZ 0.00074 0.00004 0.00014 -0.00002 -0.00001 91 7 H 1S 0.03610 0.00553 0.03969 0.00812 -0.00106 92 2S 0.01544 0.00554 0.04172 0.00826 -0.00219 93 8 H 1S -0.00277 -0.00303 -0.00002 0.00006 0.00007 94 2S -0.01045 -0.01210 0.00003 -0.00051 0.00023 95 9 H 1S -0.00197 -0.00190 -0.00074 -0.00004 0.00000 96 2S -0.00624 -0.00667 -0.00304 -0.00208 -0.00033 97 10 H 1S 0.00007 0.00022 -0.00001 0.00004 0.00000 98 2S 0.00114 0.00263 -0.00004 0.00049 0.00000 99 11 H 1S -0.00025 -0.00014 -0.00005 -0.00044 0.00000 100 2S -0.00206 -0.00092 -0.00022 -0.00196 0.00000 101 12 H 1S -0.00005 -0.00002 -0.00005 0.00002 0.00000 102 2S -0.00084 -0.00014 -0.00047 0.00015 0.00000 103 13 H 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 104 2S 0.00011 0.00009 -0.00017 0.00001 0.00000 105 14 H 1S 0.00009 0.00001 0.00015 0.00004 0.00000 106 2S 0.00141 0.00013 0.00236 0.00030 0.00000 107 15 H 1S -0.00236 0.00002 -0.00132 -0.00177 0.00000 108 2S -0.00906 -0.00048 -0.00380 -0.00643 -0.00002 109 16 H 1S -0.00228 -0.00061 -0.00098 -0.00156 0.00002 110 2S -0.00701 -0.00404 -0.00312 -0.00521 0.00049 111 17 C 1S 0.00005 0.00003 0.00010 0.00003 0.00000 112 2S -0.00106 -0.00067 -0.00195 -0.00053 0.00000 113 2PX -0.00042 0.00008 0.00037 -0.00022 0.00000 114 2PY -0.00017 -0.00118 -0.00018 -0.00178 0.00000 115 2PZ -0.00164 -0.00095 -0.00073 -0.00002 0.00000 116 3S -0.00686 -0.00089 -0.01037 -0.00042 -0.00001 117 3PX -0.00195 0.00006 -0.00020 -0.00044 0.00001 118 3PY -0.00190 -0.00225 -0.00247 -0.00343 -0.00004 119 3PZ -0.00507 -0.00136 -0.00149 -0.00001 0.00001 120 4XX -0.00001 -0.00001 -0.00007 0.00008 0.00000 121 4YY 0.00009 0.00001 0.00015 -0.00005 0.00000 122 4ZZ 0.00001 0.00004 0.00001 -0.00001 0.00000 123 4XY 0.00003 -0.00001 0.00001 0.00006 0.00000 124 4XZ -0.00002 0.00001 0.00000 0.00000 0.00000 125 4YZ 0.00008 0.00007 0.00006 0.00004 0.00000 126 18 C 1S 0.00005 -0.00037 -0.00020 -0.00081 0.00000 127 2S 0.00354 0.00520 0.00198 0.01085 0.00005 128 2PX 0.00980 -0.00175 0.00054 0.01082 -0.00038 129 2PY 0.00040 0.00206 0.00015 0.00371 0.00006 130 2PZ 0.01706 0.01168 0.00181 0.00642 0.00044 131 3S -0.00163 0.00674 0.00393 0.01467 0.00028 132 3PX 0.00806 -0.00478 0.00021 0.00899 -0.00063 133 3PY -0.00135 0.00162 0.00285 0.00369 0.00006 134 3PZ 0.01215 0.00972 0.00118 -0.00206 0.00062 135 4XX -0.00015 -0.00049 0.00006 0.00054 0.00003 136 4YY -0.00049 -0.00035 -0.00019 -0.00059 0.00000 137 4ZZ 0.00127 0.00098 0.00021 -0.00048 -0.00014 138 4XY 0.00009 0.00000 0.00011 0.00007 -0.00001 139 4XZ 0.00064 -0.00002 0.00006 0.00013 0.00000 140 4YZ 0.00019 0.00011 0.00021 0.00004 0.00001 141 19 H 1S 0.00001 0.00005 -0.00013 0.00008 0.00000 142 2S 0.00038 0.00053 -0.00033 0.00067 0.00000 143 20 H 1S 0.00008 0.00004 0.00003 0.00006 0.00000 144 2S 0.00099 0.00034 0.00068 0.00061 0.00001 145 21 H 1S -0.00199 -0.00030 0.00000 -0.00347 -0.00001 146 2S -0.00783 -0.00038 0.00000 -0.01305 -0.00032 147 22 H 1S -0.00237 -0.00138 0.00001 -0.00068 0.00007 148 2S -0.00798 -0.00723 0.00001 -0.00196 0.00080 11 12 13 14 15 11 4YY 0.00138 12 4ZZ -0.00006 0.00103 13 4XY 0.00000 0.00000 0.00076 14 4XZ 0.00000 0.00000 0.00000 0.00098 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 16 2 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 17 2S -0.00026 -0.00026 0.00002 0.00030 0.00000 18 2PX -0.00063 -0.00068 0.00002 0.00074 0.00001 19 2PY 0.00000 -0.00001 0.00100 0.00001 0.00009 20 2PZ -0.00006 0.00002 0.00001 0.00059 0.00001 21 3S -0.00141 -0.00091 0.00002 0.00016 0.00000 22 3PX -0.00153 -0.00106 0.00000 0.00014 0.00000 23 3PY -0.00002 0.00000 0.00062 0.00000 0.00002 24 3PZ -0.00010 -0.00013 0.00000 0.00040 0.00001 25 4XX -0.00002 -0.00003 0.00000 -0.00002 0.00000 26 4YY 0.00001 0.00000 0.00000 0.00001 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 28 4XY 0.00000 0.00000 -0.00008 0.00000 -0.00002 29 4XZ 0.00001 0.00000 0.00000 -0.00008 0.00000 30 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00002 0.00001 0.00001 34 2PY 0.00000 0.00000 0.00001 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 36 3S 0.00004 -0.00002 0.00007 0.00004 0.00004 37 3PX 0.00003 0.00001 0.00006 0.00003 0.00004 38 3PY 0.00007 -0.00001 0.00003 0.00006 0.00001 39 3PZ 0.00001 0.00001 0.00005 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00001 -0.00001 0.00000 0.00000 52 3PX -0.00006 0.00001 0.00001 0.00000 0.00001 53 3PY 0.00004 0.00001 0.00000 0.00000 -0.00001 54 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00005 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00026 -0.00002 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00042 -0.00014 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 68 3PY 0.00084 -0.00032 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00003 -0.00001 0.00000 0.00000 -0.00008 77 2S 0.00080 0.00021 0.00006 0.00005 0.00146 78 2PX 0.00012 0.00003 0.00046 0.00038 0.00008 79 2PY -0.00060 0.00084 0.00011 0.00012 0.00142 80 2PZ 0.00155 -0.00051 0.00006 0.00003 0.00045 81 3S 0.00132 0.00059 0.00004 0.00003 0.00105 82 3PX 0.00008 0.00004 0.00033 0.00025 0.00003 83 3PY -0.00039 0.00109 0.00001 0.00004 0.00017 84 3PZ 0.00109 -0.00062 0.00002 0.00000 -0.00003 85 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00006 -0.00009 -0.00001 0.00001 -0.00006 87 4ZZ -0.00004 0.00001 0.00000 -0.00001 -0.00001 88 4XY -0.00001 -0.00001 0.00000 -0.00002 0.00001 89 4XZ -0.00001 -0.00001 -0.00002 -0.00003 0.00001 90 4YZ -0.00008 0.00002 0.00001 0.00000 0.00005 91 7 H 1S 0.00400 -0.00081 0.00124 0.00025 0.00207 92 2S 0.00458 -0.00131 0.00029 0.00005 0.00046 93 8 H 1S 0.00000 0.00000 0.00001 0.00004 0.00000 94 2S -0.00008 0.00011 0.00002 0.00021 0.00001 95 9 H 1S 0.00000 0.00001 0.00004 0.00003 0.00002 96 2S 0.00017 0.00022 0.00016 0.00009 0.00010 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00003 0.00001 0.00000 0.00000 0.00000 107 15 H 1S -0.00001 0.00005 0.00000 0.00001 0.00001 108 2S -0.00019 0.00049 0.00002 0.00009 -0.00006 109 16 H 1S -0.00001 0.00001 0.00003 0.00003 0.00001 110 2S -0.00038 0.00003 0.00011 0.00014 -0.00001 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00001 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 114 2PY 0.00003 -0.00001 0.00002 0.00000 0.00007 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 3S 0.00018 -0.00001 -0.00002 0.00000 0.00016 117 3PX 0.00002 0.00000 0.00000 0.00000 0.00003 118 3PY 0.00034 -0.00017 0.00003 -0.00004 0.00022 119 3PZ -0.00003 0.00003 0.00001 0.00000 0.00001 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 -0.00004 -0.00001 -0.00006 -0.00001 127 2S -0.00027 0.00090 0.00013 0.00116 0.00025 128 2PX -0.00013 0.00125 0.00003 0.00017 0.00032 129 2PY 0.00002 0.00026 0.00012 0.00032 0.00031 130 2PZ -0.00044 -0.00046 0.00028 0.00128 0.00033 131 3S -0.00155 0.00203 0.00010 0.00081 0.00012 132 3PX -0.00036 0.00115 0.00000 -0.00005 0.00009 133 3PY -0.00010 0.00018 0.00013 0.00011 0.00021 134 3PZ -0.00093 -0.00018 0.00009 0.00017 0.00004 135 4XX -0.00002 -0.00006 0.00000 0.00000 -0.00003 136 4YY 0.00001 -0.00002 0.00000 -0.00003 -0.00001 137 4ZZ 0.00002 0.00005 -0.00001 0.00000 -0.00002 138 4XY 0.00000 0.00002 0.00000 -0.00001 -0.00001 139 4XZ -0.00002 -0.00004 0.00001 0.00002 0.00001 140 4YZ 0.00000 -0.00003 0.00001 0.00001 -0.00002 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00000 -0.00001 0.00000 0.00000 -0.00002 145 21 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 146 2S 0.00014 0.00056 0.00000 -0.00005 0.00000 147 22 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 148 2S -0.00013 -0.00030 0.00000 0.00001 0.00000 16 17 18 19 20 16 2 C 1S 2.05148 17 2S -0.01183 0.30611 18 2PX 0.00000 0.00000 0.38740 19 2PY 0.00000 0.00000 0.00000 0.39022 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39955 21 3S -0.03435 0.23003 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10213 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09929 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09955 25 4XX -0.00122 -0.00385 0.00000 0.00000 0.00000 26 4YY -0.00132 -0.00200 0.00000 0.00000 0.00000 27 4ZZ -0.00138 -0.00069 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00014 -0.00011 -0.00083 -0.00023 32 2S -0.00014 0.00359 0.00240 0.01695 0.00484 33 2PX -0.00014 0.00264 -0.00071 0.00779 0.00209 34 2PY -0.00078 0.01640 0.00737 0.03346 0.01409 35 2PZ -0.00025 0.00515 0.00240 0.01477 -0.00001 36 3S 0.00020 0.00227 0.00174 0.02313 0.00554 37 3PX -0.00021 0.00261 -0.00164 0.00454 0.00117 38 3PY -0.00096 0.01350 0.00493 0.00966 0.01049 39 3PZ -0.00037 0.00466 0.00178 0.00931 -0.00281 40 4XX 0.00000 -0.00021 0.00000 -0.00029 -0.00008 41 4YY -0.00005 0.00118 0.00062 -0.00044 0.00121 42 4ZZ 0.00000 -0.00016 0.00005 -0.00022 -0.00014 43 4XY -0.00002 0.00045 0.00016 0.00061 0.00034 44 4XZ -0.00001 0.00012 0.00006 0.00026 0.00000 45 4YZ -0.00004 0.00079 0.00033 0.00117 -0.00004 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 0.00000 -0.00015 0.00000 48 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 2PY 0.00000 -0.00015 0.00000 -0.00058 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 -0.00045 0.00000 -0.00267 0.00000 52 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 53 3PY 0.00012 -0.00204 0.00000 -0.00564 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00010 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 63 2PX 0.00000 -0.00001 0.00000 -0.00003 0.00000 64 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 -0.00017 0.00023 -0.00035 -0.00003 67 3PX 0.00001 -0.00028 0.00004 -0.00077 -0.00001 68 3PY 0.00001 -0.00019 0.00016 0.00040 -0.00004 69 3PZ 0.00000 0.00003 0.00011 0.00007 0.00004 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 -0.00008 -0.00003 -0.00007 78 2PX 0.00000 -0.00009 -0.00011 -0.00002 -0.00012 79 2PY 0.00000 -0.00006 -0.00010 -0.00004 -0.00008 80 2PZ 0.00000 -0.00003 -0.00015 -0.00004 0.00000 81 3S 0.00005 -0.00069 -0.00131 -0.00109 -0.00137 82 3PX 0.00008 -0.00090 -0.00048 0.00021 -0.00055 83 3PY 0.00005 -0.00092 -0.00123 -0.00039 -0.00089 84 3PZ 0.00002 -0.00019 -0.00151 -0.00066 0.00014 85 4XX 0.00000 0.00001 0.00002 0.00001 0.00001 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00003 0.00001 0.00001 89 4XZ 0.00000 0.00001 0.00003 0.00001 0.00001 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 91 7 H 1S 0.00000 -0.00013 -0.00037 -0.00009 -0.00007 92 2S 0.00014 -0.00214 -0.00565 -0.00132 -0.00106 93 8 H 1S -0.00164 0.02682 0.02545 0.00213 0.06915 94 2S -0.00052 0.00913 0.01775 0.00135 0.04613 95 9 H 1S -0.00167 0.02746 0.00250 0.05941 0.03503 96 2S -0.00064 0.01063 0.00173 0.03952 0.02370 97 10 H 1S 0.00000 -0.00012 -0.00027 -0.00015 -0.00004 98 2S 0.00012 -0.00183 -0.00428 -0.00231 -0.00071 99 11 H 1S 0.00000 -0.00014 0.00000 -0.00016 -0.00037 100 2S 0.00014 -0.00245 0.00008 -0.00234 -0.00571 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00003 -0.00002 -0.00009 0.00010 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00001 0.00033 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00001 0.00000 107 15 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 108 2S 0.00001 -0.00028 -0.00039 -0.00008 -0.00006 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00009 0.00028 0.00003 0.00010 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00000 -0.00010 -0.00006 0.00002 117 3PX 0.00000 -0.00001 -0.00009 -0.00009 -0.00004 118 3PY 0.00000 0.00005 0.00004 -0.00005 0.00000 119 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00003 -0.00011 0.00000 -0.00002 128 2PX 0.00000 -0.00013 -0.00039 -0.00001 -0.00004 129 2PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 130 2PZ 0.00000 -0.00001 -0.00008 -0.00001 0.00000 131 3S 0.00005 -0.00082 -0.00181 -0.00006 -0.00081 132 3PX 0.00013 -0.00186 -0.00285 0.00012 -0.00048 133 3PY 0.00000 -0.00015 -0.00044 -0.00003 -0.00011 134 3PZ 0.00001 -0.00010 -0.00109 -0.00015 0.00006 135 4XX 0.00000 0.00001 0.00008 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00000 0.00001 0.00000 0.00000 0.00000 145 21 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 146 2S 0.00002 -0.00043 -0.00116 -0.00001 0.00025 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00009 0.00035 0.00000 0.00001 21 22 23 24 25 21 3S 0.29435 22 3PX 0.00000 0.08800 23 3PY 0.00000 0.00000 0.08125 24 3PZ 0.00000 0.00000 0.00000 0.07847 25 4XX -0.00249 0.00000 0.00000 0.00000 0.00120 26 4YY -0.00146 0.00000 0.00000 0.00000 -0.00017 27 4ZZ -0.00025 0.00000 0.00000 0.00000 -0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00022 -0.00010 -0.00112 -0.00030 0.00000 32 2S 0.00200 0.00168 0.01502 0.00400 -0.00019 33 2PX 0.00445 -0.00005 0.00413 0.00109 0.00000 34 2PY 0.01860 0.00473 0.01040 0.00885 -0.00028 35 2PZ 0.00636 0.00189 0.00822 -0.00326 -0.00013 36 3S -0.00681 0.00049 0.01936 0.00420 -0.00043 37 3PX 0.00441 -0.00030 0.00294 0.00077 -0.00033 38 3PY 0.01245 0.00382 -0.00021 0.00802 -0.00054 39 3PZ 0.00545 0.00167 0.00643 -0.00523 -0.00018 40 4XX -0.00087 -0.00023 -0.00048 -0.00015 0.00002 41 4YY 0.00205 0.00056 -0.00021 0.00096 -0.00006 42 4ZZ -0.00039 -0.00009 -0.00028 -0.00051 0.00000 43 4XY 0.00027 0.00020 0.00009 0.00009 0.00000 44 4XZ 0.00007 0.00006 0.00006 -0.00001 0.00000 45 4YZ 0.00045 0.00010 0.00016 0.00007 0.00000 46 4 C 1S 0.00003 0.00000 0.00012 0.00000 0.00000 47 2S -0.00045 0.00000 -0.00204 0.00000 0.00000 48 2PX 0.00000 -0.00025 0.00000 0.00000 0.00000 49 2PY -0.00267 0.00000 -0.00564 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 51 3S -0.00134 0.00000 -0.00725 0.00000 -0.00007 52 3PX 0.00000 -0.00073 0.00000 0.00000 0.00000 53 3PY -0.00725 0.00000 -0.01055 0.00000 -0.00016 54 3PZ 0.00000 0.00000 0.00000 0.00030 0.00000 55 4XX -0.00007 0.00000 -0.00016 0.00000 0.00000 56 4YY 0.00023 0.00000 0.00066 0.00000 0.00000 57 4ZZ -0.00002 0.00000 -0.00008 0.00000 0.00000 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 61 5 C 1S 0.00001 0.00000 0.00002 0.00000 0.00000 62 2S -0.00036 -0.00015 -0.00061 0.00003 0.00000 63 2PX -0.00030 -0.00007 -0.00062 0.00006 0.00000 64 2PY -0.00050 -0.00057 -0.00041 0.00008 0.00000 65 2PZ -0.00006 0.00007 -0.00005 -0.00001 0.00000 66 3S -0.00243 0.00035 -0.00236 0.00001 0.00001 67 3PX -0.00135 -0.00007 -0.00202 0.00005 0.00002 68 3PY -0.00167 -0.00044 0.00018 0.00005 0.00000 69 3PZ -0.00002 0.00030 0.00014 0.00017 0.00000 70 4XX -0.00001 0.00002 -0.00003 0.00000 0.00000 71 4YY 0.00002 -0.00006 0.00004 -0.00001 0.00000 72 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 73 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 76 6 C 1S 0.00004 0.00007 0.00001 0.00005 0.00000 77 2S -0.00038 -0.00102 0.00011 -0.00075 0.00000 78 2PX -0.00198 -0.00127 0.00076 -0.00080 0.00000 79 2PY -0.00084 -0.00056 -0.00004 -0.00062 0.00000 80 2PZ -0.00052 -0.00204 -0.00023 0.00009 0.00000 81 3S -0.00029 -0.00385 -0.00081 -0.00339 -0.00011 82 3PX -0.00406 -0.00118 0.00169 -0.00106 -0.00005 83 3PY -0.00342 -0.00153 0.00001 -0.00154 -0.00012 84 3PZ -0.00045 -0.00377 -0.00074 0.00003 -0.00005 85 4XX 0.00017 0.00025 0.00001 0.00010 0.00000 86 4YY -0.00006 -0.00011 -0.00001 0.00000 0.00000 87 4ZZ -0.00008 -0.00004 -0.00001 -0.00003 0.00000 88 4XY 0.00006 0.00009 0.00001 0.00003 0.00000 89 4XZ 0.00009 0.00011 0.00000 0.00003 0.00000 90 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 91 7 H 1S -0.00333 -0.00288 0.00010 -0.00021 0.00002 92 2S -0.01145 -0.01047 -0.00080 -0.00128 -0.00011 93 8 H 1S 0.03398 0.01644 0.00132 0.04217 -0.00036 94 2S 0.00864 0.01743 0.00116 0.04290 -0.00025 95 9 H 1S 0.03113 0.00177 0.03772 0.02102 -0.00097 96 2S 0.00486 0.00193 0.03847 0.02226 -0.00230 97 10 H 1S -0.00253 -0.00101 -0.00120 -0.00039 0.00005 98 2S -0.00743 -0.00576 -0.00414 -0.00134 0.00064 99 11 H 1S -0.00185 -0.00017 -0.00126 -0.00291 0.00000 100 2S -0.00652 -0.00016 -0.00402 -0.01042 -0.00006 101 12 H 1S -0.00007 -0.00012 -0.00006 -0.00003 0.00000 102 2S -0.00045 -0.00052 0.00000 0.00023 0.00000 103 13 H 1S 0.00007 0.00001 0.00019 0.00002 0.00000 104 2S 0.00111 0.00009 0.00259 0.00018 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00012 0.00004 0.00011 -0.00006 0.00000 107 15 H 1S -0.00037 -0.00009 0.00022 -0.00067 0.00000 108 2S -0.00228 -0.00080 0.00047 -0.00121 -0.00001 109 16 H 1S 0.00008 0.00019 -0.00002 0.00003 0.00000 110 2S 0.00127 0.00238 -0.00005 0.00066 0.00001 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00005 0.00002 -0.00005 0.00001 0.00000 113 2PX -0.00004 0.00007 -0.00017 -0.00002 0.00000 114 2PY -0.00011 -0.00012 -0.00024 -0.00002 0.00000 115 2PZ -0.00008 0.00003 -0.00002 0.00000 0.00000 116 3S -0.00075 -0.00023 -0.00058 0.00010 0.00000 117 3PX -0.00032 0.00014 -0.00077 -0.00019 0.00000 118 3PY -0.00041 -0.00017 -0.00072 -0.00015 -0.00001 119 3PZ -0.00033 0.00016 -0.00005 -0.00001 0.00000 120 4XX 0.00000 0.00001 0.00001 0.00000 0.00000 121 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 122 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 123 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 126 18 C 1S 0.00004 0.00008 0.00000 0.00001 0.00000 127 2S -0.00071 -0.00142 -0.00008 -0.00008 0.00001 128 2PX -0.00318 -0.00398 -0.00002 0.00068 0.00003 129 2PY 0.00007 0.00000 -0.00037 -0.00001 0.00000 130 2PZ 0.00010 -0.00091 -0.00005 0.00001 0.00001 131 3S -0.00278 -0.00446 -0.00004 -0.00126 0.00008 132 3PX -0.00806 -0.00587 0.00030 0.00082 0.00020 133 3PY -0.00004 -0.00042 -0.00091 -0.00012 0.00002 134 3PZ 0.00032 -0.00211 -0.00021 0.00025 0.00006 135 4XX 0.00034 0.00067 0.00003 -0.00003 0.00000 136 4YY -0.00002 -0.00001 -0.00001 0.00000 0.00000 137 4ZZ -0.00012 -0.00032 0.00000 0.00001 0.00000 138 4XY -0.00002 0.00000 0.00000 0.00001 0.00000 139 4XZ 0.00001 0.00004 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00004 -0.00005 0.00005 0.00000 0.00000 143 20 H 1S 0.00002 0.00000 0.00001 0.00000 0.00000 144 2S 0.00052 -0.00004 0.00016 -0.00008 0.00000 145 21 H 1S -0.00062 -0.00054 0.00001 0.00021 0.00000 146 2S -0.00342 -0.00283 0.00000 0.00148 -0.00007 147 22 H 1S 0.00009 0.00022 0.00000 -0.00002 0.00000 148 2S 0.00151 0.00277 0.00002 -0.00012 0.00000 26 27 28 29 30 26 4YY 0.00121 27 4ZZ -0.00004 0.00098 28 4XY 0.00000 0.00000 0.00066 29 4XZ 0.00000 0.00000 0.00000 0.00120 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 31 3 C 1S -0.00005 0.00000 -0.00002 -0.00001 -0.00004 32 2S 0.00113 -0.00015 0.00046 0.00014 0.00078 33 2PX 0.00050 0.00006 0.00014 0.00006 0.00033 34 2PY -0.00034 -0.00009 0.00065 0.00032 0.00110 35 2PZ 0.00112 -0.00014 0.00036 0.00000 -0.00005 36 3S 0.00169 -0.00056 0.00029 0.00009 0.00049 37 3PX 0.00034 0.00007 0.00016 0.00007 0.00008 38 3PY -0.00004 -0.00013 0.00011 0.00012 0.00014 39 3PZ 0.00081 -0.00050 0.00010 0.00000 0.00006 40 4XX -0.00003 -0.00002 0.00000 0.00000 -0.00002 41 4YY 0.00009 -0.00002 -0.00002 -0.00001 -0.00011 42 4ZZ -0.00007 0.00002 -0.00003 0.00000 0.00001 43 4XY -0.00002 -0.00002 0.00000 -0.00001 0.00001 44 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00006 0.00000 0.00002 0.00000 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00010 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00023 -0.00002 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 53 3PY 0.00066 -0.00008 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 -0.00001 -0.00002 0.00000 0.00000 67 3PX -0.00003 -0.00001 0.00001 0.00000 0.00001 68 3PY 0.00002 -0.00002 -0.00002 0.00000 0.00000 69 3PZ -0.00001 0.00000 0.00000 -0.00001 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00001 0.00001 78 2PX 0.00000 0.00000 0.00001 0.00001 0.00001 79 2PY 0.00000 0.00000 0.00002 0.00002 0.00001 80 2PZ 0.00000 0.00000 0.00002 0.00001 0.00001 81 3S 0.00008 0.00003 0.00006 0.00007 0.00007 82 3PX 0.00006 0.00003 0.00002 0.00004 0.00004 83 3PY 0.00007 0.00008 0.00004 0.00010 0.00003 84 3PZ 0.00001 0.00006 0.00007 0.00001 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00005 0.00002 0.00001 92 2S 0.00018 0.00005 0.00023 0.00007 0.00005 93 8 H 1S -0.00094 0.00347 0.00015 0.00338 0.00033 94 2S -0.00243 0.00389 0.00003 0.00078 0.00010 95 9 H 1S 0.00256 0.00006 0.00037 0.00017 0.00377 96 2S 0.00335 -0.00001 0.00008 0.00005 0.00085 97 10 H 1S -0.00001 -0.00001 0.00004 0.00002 0.00000 98 2S -0.00024 -0.00016 0.00013 0.00008 -0.00004 99 11 H 1S -0.00001 0.00006 0.00000 0.00000 0.00007 100 2S -0.00037 0.00078 -0.00001 -0.00002 0.00023 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00005 0.00003 0.00000 0.00000 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00004 0.00000 -0.00003 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 117 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 118 3PY 0.00001 0.00000 -0.00001 -0.00001 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00001 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00005 0.00005 0.00002 0.00011 0.00000 132 3PX -0.00008 0.00004 0.00001 0.00017 0.00001 133 3PY -0.00001 0.00000 0.00000 0.00002 0.00000 134 3PZ -0.00001 0.00001 0.00001 -0.00002 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00000 0.00000 0.00000 0.00000 0.00000 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00001 0.00006 0.00000 -0.00001 0.00000 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 31 32 33 34 35 31 3 C 1S 2.05110 32 2S -0.01166 0.30435 33 2PX 0.00000 0.00000 0.40073 34 2PY 0.00000 0.00000 0.00000 0.38142 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39545 36 3S -0.03412 0.22632 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10035 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09985 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10403 40 4XX -0.00142 0.00008 0.00000 0.00000 0.00000 41 4YY -0.00114 -0.00522 0.00000 0.00000 0.00000 42 4ZZ -0.00136 -0.00139 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00014 -0.00014 -0.00078 -0.00025 47 2S -0.00014 0.00359 0.00264 0.01640 0.00515 48 2PX -0.00011 0.00240 -0.00071 0.00737 0.00240 49 2PY -0.00083 0.01695 0.00779 0.03346 0.01477 50 2PZ -0.00023 0.00484 0.00209 0.01409 -0.00001 51 3S 0.00022 0.00200 0.00445 0.01860 0.00636 52 3PX -0.00010 0.00168 -0.00005 0.00473 0.00189 53 3PY -0.00112 0.01502 0.00413 0.01040 0.00822 54 3PZ -0.00030 0.00400 0.00109 0.00885 -0.00326 55 4XX 0.00000 -0.00019 0.00000 -0.00028 -0.00013 56 4YY -0.00005 0.00113 0.00050 -0.00034 0.00112 57 4ZZ 0.00000 -0.00015 0.00006 -0.00009 -0.00014 58 4XY -0.00002 0.00046 0.00014 0.00065 0.00036 59 4XZ -0.00001 0.00014 0.00006 0.00032 0.00000 60 4YZ -0.00004 0.00078 0.00033 0.00110 -0.00005 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00009 -0.00004 -0.00003 63 2PX 0.00000 -0.00010 -0.00023 -0.00010 -0.00009 64 2PY 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 65 2PZ 0.00000 -0.00003 -0.00006 -0.00004 0.00000 66 3S 0.00001 -0.00023 -0.00217 -0.00018 0.00020 67 3PX 0.00008 -0.00140 -0.00308 -0.00086 -0.00089 68 3PY 0.00002 -0.00019 0.00045 -0.00005 0.00016 69 3PZ 0.00002 -0.00044 -0.00103 -0.00031 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00002 0.00001 0.00001 74 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 81 3S 0.00001 -0.00020 -0.00046 0.00000 -0.00009 82 3PX 0.00000 -0.00004 0.00015 0.00000 0.00003 83 3PY 0.00000 0.00000 0.00000 -0.00012 0.00000 84 3PZ 0.00001 -0.00030 -0.00037 0.00000 -0.00032 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00012 0.00016 0.00007 93 8 H 1S 0.00000 -0.00013 0.00000 -0.00020 -0.00029 94 2S 0.00013 -0.00224 -0.00003 -0.00270 -0.00499 95 9 H 1S 0.00000 -0.00012 -0.00001 -0.00048 0.00000 96 2S 0.00013 -0.00197 -0.00016 -0.00734 0.00001 97 10 H 1S -0.00168 0.02769 0.09710 0.00000 0.00004 98 2S -0.00079 0.01192 0.06429 0.00000 0.00001 99 11 H 1S -0.00165 0.02668 0.01031 0.00000 0.08712 100 2S -0.00050 0.00933 0.00704 0.00000 0.05661 101 12 H 1S 0.00000 -0.00013 0.00000 -0.00020 -0.00029 102 2S 0.00013 -0.00224 -0.00003 -0.00270 -0.00499 103 13 H 1S 0.00000 -0.00012 -0.00001 -0.00048 0.00000 104 2S 0.00013 -0.00197 -0.00016 -0.00734 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00012 0.00016 0.00007 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00003 0.00000 -0.00006 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 113 2PX 0.00000 -0.00001 -0.00002 -0.00001 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00001 -0.00013 -0.00029 -0.00015 0.00000 117 3PX 0.00001 -0.00014 0.00017 -0.00004 0.00003 118 3PY 0.00000 0.00004 0.00007 0.00000 0.00000 119 3PZ 0.00000 -0.00001 0.00001 -0.00001 -0.00016 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 128 2PX 0.00000 -0.00001 -0.00002 -0.00001 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00001 -0.00013 -0.00029 -0.00015 0.00000 132 3PX 0.00001 -0.00014 0.00017 -0.00004 0.00003 133 3PY 0.00000 0.00004 0.00007 0.00000 0.00000 134 3PZ 0.00000 -0.00001 0.00001 -0.00001 -0.00016 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00001 0.00000 0.00000 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00000 -0.00001 0.00006 0.00004 0.00001 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 -0.00001 0.00006 0.00004 0.00001 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00000 0.00001 0.00000 0.00000 36 37 38 39 40 36 3S 0.28142 37 3PX 0.00000 0.07822 38 3PY 0.00000 0.00000 0.08701 39 3PZ 0.00000 0.00000 0.00000 0.08710 40 4XX 0.00055 0.00000 0.00000 0.00000 0.00190 41 4YY -0.00417 0.00000 0.00000 0.00000 -0.00020 42 4ZZ -0.00035 0.00000 0.00000 0.00000 -0.00022 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00020 -0.00021 -0.00096 -0.00037 0.00000 47 2S 0.00227 0.00261 0.01350 0.00466 -0.00021 48 2PX 0.00174 -0.00164 0.00492 0.00178 0.00000 49 2PY 0.02313 0.00454 0.00966 0.00931 -0.00029 50 2PZ 0.00554 0.00117 0.01049 -0.00281 -0.00008 51 3S -0.00681 0.00441 0.01245 0.00545 -0.00087 52 3PX 0.00048 -0.00030 0.00382 0.00167 -0.00023 53 3PY 0.01936 0.00294 -0.00021 0.00643 -0.00048 54 3PZ 0.00420 0.00077 0.00802 -0.00523 -0.00015 55 4XX -0.00043 -0.00033 -0.00054 -0.00018 0.00002 56 4YY 0.00169 0.00034 -0.00004 0.00081 -0.00003 57 4ZZ -0.00056 0.00007 -0.00013 -0.00050 -0.00002 58 4XY 0.00029 0.00016 0.00011 0.00010 0.00000 59 4XZ 0.00009 0.00007 0.00012 0.00000 0.00000 60 4YZ 0.00049 0.00008 0.00014 0.00006 -0.00002 61 5 C 1S 0.00001 0.00008 0.00003 0.00001 0.00000 62 2S -0.00017 -0.00116 -0.00073 -0.00027 0.00001 63 2PX -0.00100 -0.00116 -0.00116 -0.00109 0.00004 64 2PY -0.00096 -0.00019 -0.00026 -0.00046 0.00000 65 2PZ -0.00049 -0.00035 -0.00080 0.00000 0.00001 66 3S 0.00099 -0.00523 -0.00131 0.00055 0.00025 67 3PX -0.00316 -0.00366 -0.00183 -0.00218 0.00042 68 3PY -0.00153 0.00069 0.00023 -0.00014 0.00000 69 3PZ -0.00167 -0.00166 -0.00111 -0.00017 0.00015 70 4XX -0.00003 0.00002 -0.00005 -0.00003 0.00000 71 4YY 0.00004 0.00003 0.00007 0.00001 0.00000 72 4ZZ -0.00002 0.00001 -0.00001 0.00001 0.00000 73 4XY 0.00007 0.00006 0.00003 0.00005 0.00000 74 4XZ 0.00004 0.00003 0.00006 0.00000 0.00000 75 4YZ 0.00004 0.00004 0.00001 0.00000 0.00000 76 6 C 1S 0.00001 0.00001 0.00000 0.00001 0.00000 77 2S -0.00030 -0.00033 0.00000 -0.00031 0.00000 78 2PX -0.00026 -0.00024 0.00000 -0.00046 0.00000 79 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 80 2PZ -0.00026 -0.00009 0.00000 -0.00034 0.00000 81 3S -0.00301 -0.00244 0.00000 -0.00128 0.00001 82 3PX -0.00096 -0.00006 0.00000 -0.00082 -0.00002 83 3PY 0.00000 0.00000 -0.00024 0.00000 0.00000 84 3PZ -0.00186 -0.00080 0.00000 -0.00106 -0.00002 85 4XX 0.00002 0.00001 0.00000 0.00002 0.00000 86 4YY 0.00002 0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00002 -0.00002 0.00000 -0.00002 0.00000 88 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 89 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 91 7 H 1S 0.00007 0.00004 0.00015 0.00005 0.00000 92 2S 0.00111 0.00072 0.00179 0.00065 -0.00001 93 8 H 1S -0.00230 -0.00001 -0.00268 -0.00175 0.00000 94 2S -0.00771 -0.00006 -0.00697 -0.00797 -0.00024 95 9 H 1S -0.00254 -0.00011 -0.00260 -0.00001 0.00000 96 2S -0.00817 -0.00035 -0.01092 -0.00001 -0.00006 97 10 H 1S 0.03239 0.06030 0.00000 0.00010 0.00778 98 2S 0.01018 0.06215 0.00000 0.00010 0.00704 99 11 H 1S 0.03415 0.00651 0.00000 0.05627 -0.00085 100 2S 0.01030 0.00698 0.00000 0.05581 -0.00227 101 12 H 1S -0.00230 -0.00001 -0.00268 -0.00175 0.00000 102 2S -0.00771 -0.00006 -0.00697 -0.00797 -0.00024 103 13 H 1S -0.00254 -0.00011 -0.00260 -0.00001 0.00000 104 2S -0.00817 -0.00035 -0.01092 -0.00001 -0.00006 105 14 H 1S 0.00007 0.00004 0.00015 0.00005 0.00000 106 2S 0.00111 0.00072 0.00179 0.00065 -0.00001 107 15 H 1S -0.00003 -0.00003 0.00000 -0.00002 0.00000 108 2S -0.00016 -0.00001 0.00000 -0.00014 -0.00001 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00005 0.00001 0.00000 0.00006 0.00000 111 17 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 112 2S -0.00007 -0.00016 -0.00011 -0.00002 0.00000 113 2PX -0.00033 -0.00007 -0.00026 -0.00007 0.00000 114 2PY 0.00021 0.00023 0.00000 -0.00001 0.00000 115 2PZ 0.00001 0.00001 -0.00002 -0.00009 0.00000 116 3S -0.00049 -0.00074 -0.00099 -0.00005 0.00001 117 3PX -0.00079 0.00088 -0.00053 -0.00009 -0.00002 118 3PY 0.00095 0.00069 0.00011 -0.00002 0.00000 119 3PZ -0.00001 0.00003 -0.00006 -0.00066 0.00000 120 4XX -0.00001 -0.00001 -0.00001 0.00001 0.00000 121 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 122 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 127 2S -0.00007 -0.00016 -0.00011 -0.00002 0.00000 128 2PX -0.00033 -0.00007 -0.00026 -0.00007 0.00000 129 2PY 0.00021 0.00023 0.00000 -0.00001 0.00000 130 2PZ 0.00001 0.00001 -0.00002 -0.00009 0.00000 131 3S -0.00049 -0.00074 -0.00099 -0.00005 0.00001 132 3PX -0.00079 0.00088 -0.00053 -0.00009 -0.00002 133 3PY 0.00095 0.00069 0.00011 -0.00002 0.00000 134 3PZ -0.00001 0.00003 -0.00006 -0.00066 0.00000 135 4XX -0.00001 -0.00001 -0.00001 0.00001 0.00000 136 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 137 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00005 0.00001 0.00000 143 20 H 1S -0.00017 -0.00012 0.00007 -0.00010 0.00000 144 2S -0.00109 -0.00006 0.00064 -0.00010 -0.00001 145 21 H 1S -0.00017 -0.00012 0.00007 -0.00010 0.00000 146 2S -0.00109 -0.00006 0.00064 -0.00010 -0.00001 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00000 0.00005 0.00001 0.00000 41 42 43 44 45 41 4YY 0.00163 42 4ZZ -0.00016 0.00178 43 4XY 0.00000 0.00000 0.00055 44 4XZ 0.00000 0.00000 0.00000 0.00052 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 46 4 C 1S -0.00005 0.00000 -0.00002 -0.00001 -0.00004 47 2S 0.00118 -0.00016 0.00045 0.00012 0.00079 48 2PX 0.00062 0.00005 0.00016 0.00006 0.00033 49 2PY -0.00044 -0.00022 0.00061 0.00026 0.00117 50 2PZ 0.00121 -0.00014 0.00034 0.00000 -0.00004 51 3S 0.00205 -0.00039 0.00027 0.00007 0.00045 52 3PX 0.00056 -0.00009 0.00020 0.00006 0.00010 53 3PY -0.00021 -0.00028 0.00009 0.00006 0.00016 54 3PZ 0.00096 -0.00051 0.00009 -0.00001 0.00007 55 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00009 -0.00007 -0.00002 0.00001 -0.00006 57 4ZZ -0.00002 0.00002 -0.00002 0.00000 0.00000 58 4XY -0.00002 -0.00003 0.00000 0.00000 0.00002 59 4XZ -0.00001 0.00000 -0.00001 0.00000 0.00000 60 4YZ -0.00011 0.00001 0.00001 0.00000 0.00002 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00003 0.00002 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00007 -0.00009 0.00003 0.00004 0.00000 67 3PX -0.00020 -0.00008 0.00009 0.00006 0.00000 68 3PY 0.00001 -0.00001 0.00000 0.00001 0.00000 69 3PZ -0.00002 -0.00004 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 -0.00003 0.00000 -0.00001 0.00000 82 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 84 3PZ 0.00001 0.00002 0.00000 -0.00001 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00005 0.00000 0.00000 0.00005 94 2S -0.00024 0.00081 0.00001 0.00001 0.00014 95 9 H 1S 0.00011 -0.00001 0.00000 0.00000 0.00000 96 2S 0.00079 -0.00025 -0.00003 0.00000 -0.00001 97 10 H 1S -0.00103 -0.00092 0.00000 0.00005 0.00000 98 2S -0.00249 -0.00262 0.00000 0.00002 0.00000 99 11 H 1S -0.00109 0.00647 0.00000 0.00152 0.00000 100 2S -0.00255 0.00650 0.00000 0.00034 0.00000 101 12 H 1S 0.00000 0.00005 0.00000 0.00000 0.00005 102 2S -0.00024 0.00081 0.00001 0.00001 0.00014 103 13 H 1S 0.00011 -0.00001 0.00000 0.00000 0.00000 104 2S 0.00079 -0.00025 -0.00003 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00001 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 -0.00001 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S -0.00001 0.00001 -0.00001 0.00000 0.00000 117 3PX -0.00002 0.00002 -0.00001 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00001 0.00001 -0.00001 0.00000 0.00000 132 3PX -0.00002 0.00002 -0.00001 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00001 0.00000 0.00000 0.00001 0.00000 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00001 0.00000 0.00000 0.00001 0.00000 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05148 47 2S -0.01183 0.30611 48 2PX 0.00000 0.00000 0.38740 49 2PY 0.00000 0.00000 0.00000 0.39022 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39955 51 3S -0.03435 0.23003 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10213 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09929 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09955 55 4XX -0.00122 -0.00385 0.00000 0.00000 0.00000 56 4YY -0.00132 -0.00200 0.00000 0.00000 0.00000 57 4ZZ -0.00138 -0.00069 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00014 -0.00108 -0.00001 -0.00005 62 2S -0.00013 0.00351 0.02272 0.00011 0.00114 63 2PX -0.00110 0.02265 0.07055 0.00040 0.00484 64 2PY 0.00000 0.00006 0.00033 0.00043 0.00002 65 2PZ -0.00007 0.00137 0.00556 0.00001 -0.00029 66 3S 0.00004 0.00260 0.02792 0.00037 0.00063 67 3PX -0.00148 0.01909 0.02727 -0.00001 0.00312 68 3PY 0.00002 -0.00009 0.00020 0.00121 0.00003 69 3PZ -0.00012 0.00138 0.00326 -0.00004 0.00064 70 4XX -0.00011 0.00241 0.00197 0.00002 0.00060 71 4YY 0.00000 -0.00026 -0.00063 0.00000 -0.00006 72 4ZZ 0.00000 -0.00026 -0.00068 -0.00001 0.00002 73 4XY 0.00000 0.00002 0.00002 0.00100 0.00001 74 4XZ -0.00002 0.00030 0.00074 0.00001 0.00059 75 4YZ 0.00000 0.00000 0.00001 0.00009 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 -0.00008 -0.00003 -0.00007 78 2PX 0.00000 -0.00009 -0.00011 -0.00002 -0.00012 79 2PY 0.00000 -0.00006 -0.00010 -0.00004 -0.00008 80 2PZ 0.00000 -0.00003 -0.00015 -0.00004 0.00000 81 3S 0.00005 -0.00069 -0.00131 -0.00109 -0.00137 82 3PX 0.00008 -0.00090 -0.00048 0.00021 -0.00055 83 3PY 0.00005 -0.00092 -0.00123 -0.00039 -0.00089 84 3PZ 0.00002 -0.00019 -0.00151 -0.00066 0.00014 85 4XX 0.00000 0.00001 0.00002 0.00001 0.00001 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00003 0.00001 0.00001 89 4XZ 0.00000 0.00001 0.00003 0.00001 0.00001 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00001 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00003 -0.00002 -0.00009 0.00010 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00008 0.00001 0.00033 0.00001 97 10 H 1S 0.00000 -0.00012 -0.00027 -0.00015 -0.00004 98 2S 0.00012 -0.00183 -0.00428 -0.00231 -0.00071 99 11 H 1S 0.00000 -0.00014 0.00000 -0.00016 -0.00037 100 2S 0.00014 -0.00245 0.00008 -0.00234 -0.00571 101 12 H 1S -0.00164 0.02682 0.02545 0.00213 0.06915 102 2S -0.00052 0.00913 0.01775 0.00135 0.04614 103 13 H 1S -0.00167 0.02746 0.00250 0.05941 0.03503 104 2S -0.00064 0.01063 0.00173 0.03952 0.02370 105 14 H 1S 0.00000 -0.00013 -0.00037 -0.00009 -0.00007 106 2S 0.00014 -0.00214 -0.00565 -0.00132 -0.00106 107 15 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 108 2S 0.00001 -0.00028 -0.00039 -0.00008 -0.00006 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00009 0.00028 0.00003 0.00010 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00003 -0.00011 0.00000 -0.00002 113 2PX 0.00000 -0.00013 -0.00039 -0.00001 -0.00004 114 2PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 115 2PZ 0.00000 -0.00001 -0.00008 -0.00001 0.00000 116 3S 0.00005 -0.00082 -0.00181 -0.00006 -0.00081 117 3PX 0.00013 -0.00187 -0.00285 0.00012 -0.00048 118 3PY 0.00000 -0.00015 -0.00044 -0.00003 -0.00011 119 3PZ 0.00001 -0.00010 -0.00109 -0.00015 0.00006 120 4XX 0.00000 0.00001 0.00008 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 -0.00010 -0.00006 0.00002 132 3PX 0.00000 -0.00001 -0.00009 -0.00009 -0.00004 133 3PY 0.00000 0.00005 0.00004 -0.00005 0.00000 134 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00009 0.00035 0.00000 0.00001 143 20 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 144 2S 0.00002 -0.00043 -0.00117 -0.00001 0.00025 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00001 0.00000 0.00000 0.00000 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.29435 52 3PX 0.00000 0.08800 53 3PY 0.00000 0.00000 0.08125 54 3PZ 0.00000 0.00000 0.00000 0.07847 55 4XX -0.00249 0.00000 0.00000 0.00000 0.00120 56 4YY -0.00146 0.00000 0.00000 0.00000 -0.00017 57 4ZZ -0.00025 0.00000 0.00000 0.00000 -0.00005 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00038 -0.00129 0.00000 -0.00007 -0.00010 62 2S 0.00186 0.01879 0.00012 0.00093 0.00231 63 2PX 0.03107 0.03003 0.00021 0.00337 0.00179 64 2PY -0.00017 0.00042 0.00287 0.00004 0.00005 65 2PZ 0.00237 0.00319 0.00002 0.00057 0.00054 66 3S -0.00591 0.02054 0.00038 0.00028 0.00326 67 3PX 0.02433 0.01073 -0.00004 0.00266 0.00135 68 3PY -0.00032 0.00031 0.00313 0.00004 0.00004 69 3PZ 0.00222 0.00219 -0.00003 0.00142 0.00033 70 4XX 0.00391 0.00164 0.00001 0.00041 0.00000 71 4YY -0.00141 -0.00153 -0.00002 -0.00010 -0.00002 72 4ZZ -0.00091 -0.00106 0.00000 -0.00013 -0.00003 73 4XY 0.00002 0.00000 0.00062 0.00000 0.00000 74 4XZ 0.00016 0.00014 0.00000 0.00040 -0.00002 75 4YZ 0.00000 0.00000 0.00002 0.00001 0.00000 76 6 C 1S 0.00004 0.00007 0.00001 0.00005 0.00000 77 2S -0.00038 -0.00102 0.00011 -0.00075 0.00000 78 2PX -0.00198 -0.00127 0.00076 -0.00080 0.00000 79 2PY -0.00084 -0.00056 -0.00004 -0.00062 0.00000 80 2PZ -0.00052 -0.00204 -0.00023 0.00009 0.00000 81 3S -0.00029 -0.00385 -0.00081 -0.00339 -0.00011 82 3PX -0.00406 -0.00118 0.00169 -0.00106 -0.00005 83 3PY -0.00342 -0.00153 0.00001 -0.00154 -0.00012 84 3PZ -0.00045 -0.00377 -0.00074 0.00003 -0.00005 85 4XX 0.00017 0.00025 0.00001 0.00010 0.00000 86 4YY -0.00006 -0.00011 -0.00001 0.00000 0.00000 87 4ZZ -0.00008 -0.00004 -0.00001 -0.00003 0.00000 88 4XY 0.00006 0.00009 0.00001 0.00003 0.00000 89 4XZ 0.00009 0.00011 0.00000 0.00003 0.00000 90 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00012 0.00004 0.00011 -0.00006 0.00000 93 8 H 1S -0.00007 -0.00012 -0.00006 -0.00003 0.00000 94 2S -0.00045 -0.00052 0.00000 0.00023 0.00000 95 9 H 1S 0.00007 0.00001 0.00019 0.00002 0.00000 96 2S 0.00111 0.00009 0.00259 0.00018 0.00000 97 10 H 1S -0.00253 -0.00101 -0.00120 -0.00039 0.00005 98 2S -0.00743 -0.00576 -0.00414 -0.00134 0.00064 99 11 H 1S -0.00185 -0.00017 -0.00126 -0.00291 0.00000 100 2S -0.00652 -0.00016 -0.00402 -0.01042 -0.00006 101 12 H 1S 0.03398 0.01644 0.00132 0.04217 -0.00036 102 2S 0.00864 0.01743 0.00116 0.04290 -0.00025 103 13 H 1S 0.03113 0.00177 0.03772 0.02102 -0.00097 104 2S 0.00486 0.00193 0.03847 0.02226 -0.00230 105 14 H 1S -0.00333 -0.00288 0.00010 -0.00021 0.00002 106 2S -0.01145 -0.01047 -0.00080 -0.00128 -0.00011 107 15 H 1S -0.00037 -0.00009 0.00022 -0.00067 0.00000 108 2S -0.00228 -0.00080 0.00047 -0.00121 -0.00001 109 16 H 1S 0.00008 0.00019 -0.00002 0.00003 0.00000 110 2S 0.00127 0.00238 -0.00005 0.00066 0.00001 111 17 C 1S 0.00004 0.00008 0.00000 0.00001 0.00000 112 2S -0.00071 -0.00142 -0.00008 -0.00008 0.00001 113 2PX -0.00318 -0.00398 -0.00002 0.00068 0.00003 114 2PY 0.00007 0.00000 -0.00037 -0.00001 0.00000 115 2PZ 0.00010 -0.00091 -0.00005 0.00001 0.00001 116 3S -0.00278 -0.00446 -0.00004 -0.00126 0.00008 117 3PX -0.00806 -0.00587 0.00030 0.00082 0.00020 118 3PY -0.00004 -0.00042 -0.00091 -0.00012 0.00002 119 3PZ 0.00032 -0.00211 -0.00021 0.00025 0.00006 120 4XX 0.00034 0.00067 0.00003 -0.00003 0.00000 121 4YY -0.00002 -0.00001 -0.00001 0.00000 0.00000 122 4ZZ -0.00012 -0.00032 0.00000 0.00001 0.00000 123 4XY -0.00002 0.00000 0.00000 0.00001 0.00000 124 4XZ 0.00001 0.00004 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00005 0.00002 -0.00005 0.00001 0.00000 128 2PX -0.00004 0.00007 -0.00017 -0.00002 0.00000 129 2PY -0.00011 -0.00012 -0.00024 -0.00002 0.00000 130 2PZ -0.00008 0.00003 -0.00002 0.00000 0.00000 131 3S -0.00075 -0.00023 -0.00058 0.00010 0.00000 132 3PX -0.00032 0.00014 -0.00077 -0.00019 0.00000 133 3PY -0.00041 -0.00017 -0.00072 -0.00015 -0.00001 134 3PZ -0.00033 0.00016 -0.00005 -0.00001 0.00000 135 4XX 0.00000 0.00001 0.00001 0.00000 0.00000 136 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 138 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 141 19 H 1S 0.00009 0.00022 0.00000 -0.00002 0.00000 142 2S 0.00151 0.00277 0.00002 -0.00012 0.00000 143 20 H 1S -0.00062 -0.00054 0.00001 0.00021 0.00000 144 2S -0.00342 -0.00283 0.00000 0.00148 -0.00007 145 21 H 1S 0.00002 0.00000 0.00001 0.00000 0.00000 146 2S 0.00052 -0.00004 0.00016 -0.00008 0.00000 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S -0.00004 -0.00005 0.00005 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00004 0.00098 58 4XY 0.00000 0.00000 0.00066 59 4XZ 0.00000 0.00000 0.00000 0.00120 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 61 5 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 62 2S -0.00024 -0.00023 0.00002 0.00030 0.00000 63 2PX -0.00065 -0.00059 0.00004 0.00068 0.00001 64 2PY 0.00000 0.00000 0.00102 0.00001 0.00010 65 2PZ -0.00007 0.00002 0.00000 0.00061 0.00000 66 3S -0.00081 -0.00108 0.00000 0.00021 0.00000 67 3PX -0.00142 -0.00093 0.00000 0.00012 0.00000 68 3PY -0.00001 0.00000 0.00054 0.00000 0.00006 69 3PZ -0.00009 -0.00014 0.00000 0.00039 0.00000 70 4XX -0.00003 -0.00001 0.00000 -0.00005 0.00000 71 4YY 0.00001 0.00000 0.00000 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00008 0.00000 -0.00002 74 4XZ 0.00001 0.00001 0.00000 -0.00008 0.00000 75 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00001 0.00001 78 2PX 0.00000 0.00000 0.00001 0.00001 0.00001 79 2PY 0.00000 0.00000 0.00002 0.00002 0.00001 80 2PZ 0.00000 0.00000 0.00002 0.00001 0.00001 81 3S 0.00008 0.00003 0.00006 0.00007 0.00007 82 3PX 0.00006 0.00003 0.00002 0.00004 0.00004 83 3PY 0.00007 0.00008 0.00004 0.00010 0.00003 84 3PZ 0.00001 0.00006 0.00007 0.00001 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00005 0.00003 0.00000 0.00000 -0.00001 95 9 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 10 H 1S -0.00001 -0.00001 0.00004 0.00002 0.00000 98 2S -0.00024 -0.00016 0.00013 0.00008 -0.00004 99 11 H 1S -0.00001 0.00006 0.00000 0.00000 0.00007 100 2S -0.00037 0.00078 -0.00001 -0.00002 0.00023 101 12 H 1S -0.00094 0.00347 0.00015 0.00338 0.00033 102 2S -0.00243 0.00389 0.00003 0.00078 0.00010 103 13 H 1S 0.00256 0.00006 0.00037 0.00017 0.00377 104 2S 0.00335 -0.00001 0.00008 0.00005 0.00085 105 14 H 1S 0.00000 0.00000 0.00005 0.00002 0.00001 106 2S 0.00018 0.00005 0.00023 0.00007 0.00005 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00004 0.00000 -0.00003 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00001 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S -0.00005 0.00005 0.00002 0.00011 0.00000 117 3PX -0.00008 0.00004 0.00001 0.00017 0.00001 118 3PY -0.00001 0.00000 0.00000 0.00002 0.00000 119 3PZ -0.00001 0.00001 0.00001 -0.00002 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 132 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 133 3PY 0.00001 0.00000 -0.00001 -0.00001 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00001 0.00006 0.00000 -0.00001 0.00000 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 0.00000 0.00000 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05213 62 2S -0.01170 0.31115 63 2PX 0.00000 0.00000 0.38576 64 2PY 0.00000 0.00000 0.00000 0.40179 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38164 66 3S -0.03620 0.23066 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09471 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.08896 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09205 70 4XX -0.00113 -0.00433 0.00000 0.00000 0.00000 71 4YY -0.00133 -0.00075 0.00000 0.00000 0.00000 72 4ZZ -0.00111 -0.00470 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00013 -0.00002 -0.00068 -0.00046 77 2S -0.00014 0.00358 0.00043 0.01370 0.00942 78 2PX -0.00002 0.00048 0.00023 0.00119 0.00090 79 2PY -0.00067 0.01464 0.00115 0.02363 0.02727 80 2PZ -0.00043 0.00839 0.00076 0.02153 0.00649 81 3S 0.00034 0.00032 0.00054 0.02028 0.01262 82 3PX -0.00003 0.00039 0.00026 0.00062 0.00062 83 3PY -0.00070 0.01112 0.00079 0.00549 0.02082 84 3PZ -0.00046 0.00588 0.00055 0.01315 -0.00138 85 4XX 0.00000 -0.00023 0.00002 -0.00034 -0.00029 86 4YY -0.00004 0.00085 0.00010 -0.00062 0.00148 87 4ZZ -0.00001 0.00010 0.00005 0.00047 -0.00044 88 4XY 0.00000 0.00006 0.00053 0.00008 0.00011 89 4XZ 0.00000 0.00005 0.00041 0.00008 0.00003 90 4YZ -0.00007 0.00141 0.00011 0.00160 0.00026 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00015 0.00001 0.00051 0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00001 -0.00002 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00007 0.00029 0.00001 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00004 -0.00019 0.00003 -0.00012 101 12 H 1S 0.00000 -0.00013 -0.00045 -0.00001 -0.00004 102 2S 0.00015 -0.00236 -0.00737 -0.00009 -0.00078 103 13 H 1S 0.00000 -0.00012 -0.00027 -0.00011 -0.00010 104 2S 0.00013 -0.00198 -0.00404 -0.00185 -0.00199 105 14 H 1S -0.00174 0.02796 0.00905 0.07395 0.01504 106 2S -0.00102 0.01084 0.00614 0.05053 0.01019 107 15 H 1S 0.00000 -0.00010 -0.00002 -0.00011 -0.00026 108 2S 0.00013 -0.00209 -0.00053 -0.00176 -0.00460 109 16 H 1S 0.00000 -0.00011 -0.00017 -0.00011 -0.00019 110 2S 0.00012 -0.00187 -0.00299 -0.00191 -0.00288 111 17 C 1S 0.00000 -0.00012 -0.00032 -0.00008 -0.00070 112 2S -0.00013 0.00330 0.00678 0.00145 0.01451 113 2PX -0.00034 0.00739 0.00320 0.00171 0.02034 114 2PY -0.00007 0.00161 0.00233 -0.00029 0.00515 115 2PZ -0.00065 0.01397 0.01886 0.00382 0.02576 116 3S 0.00038 0.00349 0.00889 0.00360 0.02221 117 3PX -0.00039 0.00658 -0.00264 0.00089 0.01414 118 3PY -0.00006 0.00069 0.00173 0.00168 0.00390 119 3PZ -0.00073 0.01122 0.01251 0.00223 0.00740 120 4XX 0.00000 0.00002 -0.00036 0.00004 0.00045 121 4YY 0.00000 -0.00020 -0.00015 0.00002 -0.00039 122 4ZZ -0.00004 0.00086 0.00132 0.00035 -0.00062 123 4XY -0.00001 0.00014 0.00002 0.00010 0.00029 124 4XZ -0.00005 0.00107 0.00011 0.00029 0.00111 125 4YZ -0.00001 0.00027 0.00029 0.00028 0.00031 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00005 -0.00004 -0.00016 -0.00004 128 2PX 0.00000 -0.00004 -0.00001 -0.00007 -0.00001 129 2PY 0.00000 -0.00015 -0.00008 -0.00026 -0.00022 130 2PZ 0.00000 -0.00008 -0.00003 -0.00017 0.00000 131 3S 0.00005 -0.00164 0.00001 -0.00458 -0.00014 132 3PX 0.00003 -0.00066 -0.00002 -0.00091 -0.00005 133 3PY 0.00010 -0.00231 -0.00082 -0.00342 -0.00204 134 3PZ 0.00005 -0.00111 -0.00016 -0.00101 0.00008 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00001 0.00001 0.00002 0.00001 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00001 0.00000 0.00001 0.00002 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00001 0.00002 0.00003 0.00002 141 19 H 1S 0.00000 -0.00013 -0.00036 0.00000 -0.00010 142 2S 0.00013 -0.00219 -0.00580 0.00000 -0.00141 143 20 H 1S 0.00000 -0.00010 -0.00001 0.00000 -0.00041 144 2S 0.00012 -0.00208 -0.00004 0.00000 -0.00746 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00009 0.00002 0.00019 0.00012 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00011 0.00011 0.00012 0.00010 66 67 68 69 70 66 3S 0.29011 67 3PX 0.00000 0.07737 68 3PY 0.00000 0.00000 0.06304 69 3PZ 0.00000 0.00000 0.00000 0.07435 70 4XX -0.00330 0.00000 0.00000 0.00000 0.00144 71 4YY 0.00039 0.00000 0.00000 0.00000 -0.00022 72 4ZZ -0.00371 0.00000 0.00000 0.00000 -0.00004 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00017 -0.00002 -0.00089 -0.00039 0.00000 77 2S 0.00144 0.00043 0.01059 0.00626 -0.00025 78 2PX 0.00082 0.00131 0.00056 0.00046 0.00002 79 2PY 0.01426 0.00072 0.00486 0.01834 -0.00038 80 2PZ 0.01293 0.00043 0.01222 -0.00105 -0.00033 81 3S -0.01007 0.00055 0.01556 0.00744 -0.00095 82 3PX 0.00063 0.00074 0.00035 0.00040 -0.00007 83 3PY 0.00814 0.00051 -0.00272 0.01716 -0.00096 84 3PZ 0.00927 0.00043 0.00903 -0.00415 -0.00048 85 4XX -0.00111 -0.00005 -0.00065 -0.00053 0.00002 86 4YY 0.00183 0.00011 -0.00034 0.00123 -0.00002 87 4ZZ 0.00003 -0.00001 0.00033 -0.00056 0.00000 88 4XY 0.00002 0.00034 0.00001 0.00004 0.00000 89 4XZ 0.00004 0.00020 0.00003 0.00000 0.00000 90 4YZ 0.00074 0.00004 0.00014 -0.00002 -0.00001 91 7 H 1S 0.00009 0.00001 0.00015 0.00004 0.00000 92 2S 0.00141 0.00013 0.00236 0.00030 0.00000 93 8 H 1S -0.00005 -0.00002 -0.00005 0.00002 0.00000 94 2S -0.00084 -0.00014 -0.00047 0.00015 0.00000 95 9 H 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 96 2S 0.00011 0.00009 -0.00017 0.00001 0.00000 97 10 H 1S 0.00007 0.00022 -0.00001 0.00004 0.00000 98 2S 0.00114 0.00263 -0.00004 0.00049 0.00000 99 11 H 1S -0.00025 -0.00014 -0.00005 -0.00044 0.00000 100 2S -0.00206 -0.00092 -0.00022 -0.00196 0.00000 101 12 H 1S -0.00277 -0.00303 -0.00002 0.00006 0.00007 102 2S -0.01045 -0.01210 0.00003 -0.00051 0.00023 103 13 H 1S -0.00197 -0.00190 -0.00074 -0.00004 0.00000 104 2S -0.00624 -0.00667 -0.00304 -0.00208 -0.00033 105 14 H 1S 0.03610 0.00553 0.03970 0.00812 -0.00106 106 2S 0.01544 0.00554 0.04172 0.00826 -0.00219 107 15 H 1S -0.00236 0.00002 -0.00132 -0.00177 0.00000 108 2S -0.00906 -0.00048 -0.00380 -0.00643 -0.00002 109 16 H 1S -0.00228 -0.00061 -0.00098 -0.00156 0.00002 110 2S -0.00701 -0.00404 -0.00312 -0.00521 0.00049 111 17 C 1S 0.00005 -0.00037 -0.00020 -0.00081 0.00000 112 2S 0.00354 0.00520 0.00198 0.01085 0.00005 113 2PX 0.00980 -0.00175 0.00054 0.01082 -0.00038 114 2PY 0.00040 0.00206 0.00015 0.00371 0.00006 115 2PZ 0.01706 0.01168 0.00181 0.00642 0.00044 116 3S -0.00163 0.00674 0.00393 0.01467 0.00028 117 3PX 0.00806 -0.00478 0.00021 0.00899 -0.00063 118 3PY -0.00135 0.00162 0.00285 0.00369 0.00006 119 3PZ 0.01215 0.00972 0.00118 -0.00206 0.00062 120 4XX -0.00015 -0.00049 0.00006 0.00054 0.00003 121 4YY -0.00049 -0.00035 -0.00019 -0.00059 0.00000 122 4ZZ 0.00127 0.00098 0.00021 -0.00048 -0.00014 123 4XY 0.00009 0.00000 0.00011 0.00007 -0.00001 124 4XZ 0.00064 -0.00002 0.00006 0.00013 0.00000 125 4YZ 0.00019 0.00011 0.00021 0.00004 0.00001 126 18 C 1S 0.00005 0.00003 0.00010 0.00003 0.00000 127 2S -0.00106 -0.00067 -0.00195 -0.00053 0.00000 128 2PX -0.00042 0.00008 0.00038 -0.00022 0.00000 129 2PY -0.00017 -0.00118 -0.00018 -0.00178 0.00000 130 2PZ -0.00164 -0.00095 -0.00073 -0.00002 0.00000 131 3S -0.00687 -0.00089 -0.01037 -0.00042 -0.00001 132 3PX -0.00195 0.00006 -0.00020 -0.00044 0.00001 133 3PY -0.00190 -0.00225 -0.00246 -0.00343 -0.00004 134 3PZ -0.00507 -0.00136 -0.00149 -0.00001 0.00001 135 4XX -0.00001 -0.00001 -0.00007 0.00008 0.00000 136 4YY 0.00009 0.00001 0.00015 -0.00005 0.00000 137 4ZZ 0.00001 0.00004 0.00001 -0.00001 0.00000 138 4XY 0.00003 -0.00001 0.00001 0.00006 0.00000 139 4XZ -0.00002 0.00001 0.00000 0.00000 0.00000 140 4YZ 0.00008 0.00007 0.00006 0.00004 0.00000 141 19 H 1S -0.00237 -0.00138 0.00001 -0.00068 0.00007 142 2S -0.00798 -0.00722 0.00001 -0.00196 0.00079 143 20 H 1S -0.00199 -0.00030 0.00000 -0.00347 -0.00001 144 2S -0.00783 -0.00038 0.00000 -0.01305 -0.00032 145 21 H 1S 0.00008 0.00004 0.00003 0.00006 0.00000 146 2S 0.00099 0.00034 0.00068 0.00061 0.00001 147 22 H 1S 0.00001 0.00005 -0.00013 0.00008 0.00000 148 2S 0.00038 0.00053 -0.00033 0.00067 0.00000 71 72 73 74 75 71 4YY 0.00138 72 4ZZ -0.00006 0.00103 73 4XY 0.00000 0.00000 0.00076 74 4XZ 0.00000 0.00000 0.00000 0.00098 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 76 6 C 1S -0.00003 -0.00001 0.00000 0.00000 -0.00008 77 2S 0.00080 0.00021 0.00006 0.00005 0.00146 78 2PX 0.00012 0.00003 0.00046 0.00038 0.00008 79 2PY -0.00060 0.00084 0.00011 0.00012 0.00142 80 2PZ 0.00155 -0.00051 0.00006 0.00003 0.00045 81 3S 0.00132 0.00059 0.00004 0.00003 0.00105 82 3PX 0.00008 0.00004 0.00033 0.00025 0.00003 83 3PY -0.00039 0.00109 0.00001 0.00004 0.00017 84 3PZ 0.00109 -0.00062 0.00002 0.00000 -0.00003 85 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00006 -0.00009 -0.00001 0.00001 -0.00006 87 4ZZ -0.00004 0.00001 0.00000 -0.00001 -0.00001 88 4XY -0.00001 -0.00001 0.00000 -0.00002 0.00001 89 4XZ -0.00001 -0.00001 -0.00002 -0.00003 0.00001 90 4YZ -0.00008 0.00002 0.00001 0.00000 0.00005 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00003 0.00001 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 101 12 H 1S 0.00000 0.00000 0.00001 0.00004 0.00000 102 2S -0.00008 0.00011 0.00002 0.00021 0.00001 103 13 H 1S 0.00000 0.00001 0.00004 0.00003 0.00002 104 2S 0.00017 0.00022 0.00016 0.00009 0.00010 105 14 H 1S 0.00400 -0.00081 0.00124 0.00025 0.00207 106 2S 0.00458 -0.00131 0.00029 0.00005 0.00046 107 15 H 1S -0.00001 0.00005 0.00000 0.00001 0.00001 108 2S -0.00019 0.00049 0.00002 0.00009 -0.00006 109 16 H 1S -0.00001 0.00001 0.00003 0.00003 0.00001 110 2S -0.00038 0.00003 0.00011 0.00014 -0.00001 111 17 C 1S 0.00000 -0.00004 -0.00001 -0.00006 -0.00001 112 2S -0.00027 0.00090 0.00013 0.00116 0.00025 113 2PX -0.00013 0.00125 0.00003 0.00017 0.00032 114 2PY 0.00002 0.00026 0.00012 0.00032 0.00031 115 2PZ -0.00044 -0.00046 0.00028 0.00128 0.00033 116 3S -0.00155 0.00203 0.00010 0.00081 0.00012 117 3PX -0.00036 0.00115 0.00000 -0.00005 0.00009 118 3PY -0.00010 0.00018 0.00013 0.00011 0.00021 119 3PZ -0.00093 -0.00018 0.00008 0.00017 0.00004 120 4XX -0.00002 -0.00006 0.00000 0.00000 -0.00003 121 4YY 0.00001 -0.00002 0.00000 -0.00003 -0.00001 122 4ZZ 0.00002 0.00005 -0.00001 0.00000 -0.00002 123 4XY 0.00000 0.00002 0.00000 -0.00001 -0.00001 124 4XZ -0.00002 -0.00004 0.00001 0.00002 0.00001 125 4YZ 0.00000 -0.00003 0.00001 0.00001 -0.00002 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00001 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 129 2PY 0.00003 -0.00001 0.00002 0.00000 0.00007 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 131 3S 0.00018 -0.00001 -0.00002 0.00000 0.00016 132 3PX 0.00002 0.00000 0.00000 0.00000 0.00003 133 3PY 0.00034 -0.00017 0.00003 -0.00004 0.00022 134 3PZ -0.00003 0.00003 0.00001 0.00000 0.00001 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 142 2S -0.00013 -0.00030 0.00000 0.00001 0.00000 143 20 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 144 2S 0.00014 0.00056 0.00000 -0.00005 0.00000 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 -0.00001 0.00000 0.00000 -0.00002 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 76 77 78 79 80 76 6 C 1S 2.05233 77 2S -0.01189 0.30541 78 2PX 0.00000 0.00000 0.40171 79 2PY 0.00000 0.00000 0.00000 0.38502 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.39361 81 3S -0.03576 0.24176 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10106 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.10975 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09823 85 4XX -0.00143 0.00051 0.00000 0.00000 0.00000 86 4YY -0.00109 -0.00609 0.00000 0.00000 0.00000 87 4ZZ -0.00138 -0.00094 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00010 0.00000 -0.00042 -0.00002 92 2S 0.00012 -0.00191 -0.00005 -0.00711 -0.00023 93 8 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 94 2S 0.00001 -0.00030 -0.00016 -0.00030 -0.00009 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00010 0.00012 0.00021 0.00010 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 0.00003 101 12 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 102 2S 0.00001 -0.00030 -0.00016 -0.00030 -0.00009 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00010 0.00012 0.00021 0.00010 105 14 H 1S 0.00000 -0.00010 0.00000 -0.00042 -0.00002 106 2S 0.00012 -0.00191 -0.00005 -0.00711 -0.00023 107 15 H 1S -0.00170 0.02786 0.03929 0.00000 0.05703 108 2S -0.00068 0.01086 0.02523 0.00000 0.03798 109 16 H 1S -0.00168 0.02731 0.08462 0.00000 0.01194 110 2S -0.00064 0.01033 0.05658 0.00000 0.00825 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00009 -0.00002 -0.00001 -0.00027 113 2PX 0.00000 -0.00002 0.00000 -0.00001 -0.00011 114 2PY 0.00000 -0.00006 0.00001 0.00001 -0.00014 115 2PZ 0.00000 -0.00026 -0.00004 -0.00015 -0.00050 116 3S 0.00011 -0.00197 -0.00046 0.00055 -0.00506 117 3PX 0.00002 -0.00036 -0.00010 -0.00008 -0.00131 118 3PY 0.00003 -0.00041 0.00019 -0.00050 -0.00031 119 3PZ 0.00017 -0.00237 -0.00017 -0.00081 -0.00391 120 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 121 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 122 4ZZ 0.00000 0.00003 0.00001 0.00004 0.00013 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 125 4YZ 0.00000 0.00001 0.00000 0.00000 0.00004 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00009 -0.00002 -0.00001 -0.00027 128 2PX 0.00000 -0.00002 0.00000 -0.00001 -0.00011 129 2PY 0.00000 -0.00006 0.00001 0.00001 -0.00014 130 2PZ 0.00000 -0.00026 -0.00004 -0.00015 -0.00050 131 3S 0.00011 -0.00197 -0.00046 0.00055 -0.00506 132 3PX 0.00002 -0.00036 -0.00010 -0.00008 -0.00131 133 3PY 0.00003 -0.00041 0.00019 -0.00050 -0.00031 134 3PZ 0.00017 -0.00237 -0.00017 -0.00081 -0.00391 135 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 137 4ZZ 0.00000 0.00003 0.00001 0.00004 0.00013 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 140 4YZ 0.00000 0.00001 0.00000 0.00000 0.00004 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00005 0.00003 -0.00008 0.00009 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00000 0.00015 0.00001 0.00012 0.00037 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00015 0.00001 0.00012 0.00037 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00005 0.00003 -0.00008 0.00009 81 82 83 84 85 81 3S 0.32727 82 3PX 0.00000 0.07966 83 3PY 0.00000 0.00000 0.10286 84 3PZ 0.00000 0.00000 0.00000 0.07936 85 4XX 0.00050 0.00000 0.00000 0.00000 0.00144 86 4YY -0.00453 0.00000 0.00000 0.00000 -0.00022 87 4ZZ -0.00055 0.00000 0.00000 0.00000 -0.00003 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00258 -0.00002 -0.00311 -0.00042 0.00000 92 2S -0.00858 -0.00008 -0.01212 -0.00093 -0.00011 93 8 H 1S -0.00035 -0.00033 -0.00034 0.00008 0.00000 94 2S -0.00228 -0.00041 -0.00105 0.00007 0.00003 95 9 H 1S 0.00009 0.00002 0.00014 0.00005 0.00000 96 2S 0.00148 0.00057 0.00191 0.00066 -0.00001 97 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 98 2S 0.00010 -0.00023 0.00000 -0.00002 0.00000 99 11 H 1S -0.00002 0.00000 0.00000 0.00003 0.00000 100 2S -0.00025 -0.00005 0.00000 0.00046 0.00000 101 12 H 1S -0.00035 -0.00033 -0.00034 0.00008 0.00000 102 2S -0.00228 -0.00041 -0.00105 0.00007 0.00003 103 13 H 1S 0.00009 0.00002 0.00014 0.00005 0.00000 104 2S 0.00148 0.00057 0.00191 0.00066 -0.00001 105 14 H 1S -0.00258 -0.00002 -0.00311 -0.00042 0.00000 106 2S -0.00858 -0.00008 -0.01212 -0.00093 -0.00011 107 15 H 1S 0.03465 0.02440 0.00000 0.03537 0.00035 108 2S 0.00603 0.02403 0.00000 0.03665 0.00023 109 16 H 1S 0.03307 0.05257 0.00000 0.00704 0.00575 110 2S 0.00520 0.05432 0.00000 0.00770 0.00559 111 17 C 1S 0.00012 0.00001 0.00001 0.00021 0.00000 112 2S -0.00198 -0.00012 -0.00035 -0.00261 0.00000 113 2PX -0.00043 -0.00028 -0.00006 -0.00094 0.00000 114 2PY -0.00133 0.00028 -0.00019 -0.00135 0.00000 115 2PZ -0.00343 0.00007 -0.00213 -0.00204 0.00000 116 3S -0.00886 -0.00081 0.00061 -0.01113 0.00004 117 3PX -0.00137 -0.00072 -0.00016 -0.00224 0.00000 118 3PY -0.00282 0.00057 -0.00160 -0.00159 0.00001 119 3PZ -0.00774 0.00003 -0.00304 -0.00417 0.00003 120 4XX 0.00001 -0.00002 -0.00005 -0.00003 0.00000 121 4YY -0.00014 0.00001 -0.00003 -0.00021 0.00000 122 4ZZ 0.00037 0.00002 0.00024 0.00056 0.00000 123 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 124 4XZ -0.00003 0.00000 -0.00002 0.00001 0.00000 125 4YZ 0.00007 0.00000 -0.00005 0.00010 0.00000 126 18 C 1S 0.00012 0.00001 0.00001 0.00021 0.00000 127 2S -0.00198 -0.00012 -0.00035 -0.00261 0.00000 128 2PX -0.00043 -0.00028 -0.00006 -0.00094 0.00000 129 2PY -0.00133 0.00028 -0.00019 -0.00135 0.00000 130 2PZ -0.00343 0.00007 -0.00213 -0.00204 0.00000 131 3S -0.00886 -0.00081 0.00061 -0.01113 0.00004 132 3PX -0.00137 -0.00072 -0.00016 -0.00224 0.00000 133 3PY -0.00282 0.00057 -0.00160 -0.00159 0.00001 134 3PZ -0.00774 0.00003 -0.00304 -0.00417 0.00003 135 4XX 0.00001 -0.00002 -0.00005 -0.00003 0.00000 136 4YY -0.00014 0.00001 -0.00003 -0.00021 0.00000 137 4ZZ 0.00037 0.00002 0.00024 0.00056 0.00000 138 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 139 4XZ -0.00003 0.00000 -0.00002 0.00001 0.00000 140 4YZ 0.00007 0.00000 -0.00005 0.00010 0.00000 141 19 H 1S 0.00011 -0.00028 -0.00011 0.00022 0.00000 142 2S 0.00116 -0.00063 -0.00054 0.00109 0.00002 143 20 H 1S 0.00010 0.00000 0.00010 0.00012 0.00000 144 2S 0.00170 0.00001 0.00112 0.00201 0.00000 145 21 H 1S 0.00010 0.00000 0.00010 0.00012 0.00000 146 2S 0.00170 0.00001 0.00112 0.00201 0.00000 147 22 H 1S 0.00011 -0.00028 -0.00011 0.00022 0.00000 148 2S 0.00116 -0.00063 -0.00054 0.00109 0.00002 86 87 88 89 90 86 4YY 0.00143 87 4ZZ -0.00008 0.00088 88 4XY 0.00000 0.00000 0.00037 89 4XZ 0.00000 0.00000 0.00000 0.00151 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 91 7 H 1S 0.00008 0.00000 0.00000 0.00000 -0.00001 92 2S 0.00067 -0.00014 0.00001 0.00000 -0.00011 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00003 0.00002 -0.00002 -0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00002 -0.00002 -0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 14 H 1S 0.00008 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00067 -0.00014 0.00001 0.00000 -0.00011 107 15 H 1S -0.00097 0.00240 0.00000 0.00403 0.00000 108 2S -0.00224 0.00316 0.00000 0.00094 0.00000 109 16 H 1S -0.00100 -0.00081 0.00000 0.00195 0.00000 110 2S -0.00233 -0.00172 0.00000 0.00050 0.00000 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00001 0.00001 113 2PX 0.00000 0.00002 0.00000 0.00000 0.00001 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ -0.00002 0.00012 0.00001 0.00004 0.00005 116 3S -0.00012 0.00031 0.00000 0.00010 0.00008 117 3PX -0.00005 0.00012 -0.00001 -0.00003 0.00002 118 3PY 0.00002 -0.00006 0.00000 0.00000 -0.00002 119 3PZ -0.00028 0.00058 0.00003 0.00013 0.00009 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00002 0.00000 0.00001 0.00001 128 2PX 0.00000 0.00002 0.00000 0.00000 0.00001 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ -0.00002 0.00012 0.00001 0.00004 0.00005 131 3S -0.00012 0.00031 0.00000 0.00010 0.00008 132 3PX -0.00005 0.00012 -0.00001 -0.00003 0.00002 133 3PY 0.00002 -0.00006 0.00000 0.00000 -0.00002 134 3PZ -0.00028 0.00058 0.00003 0.00013 0.00009 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 91 92 93 94 95 91 7 H 1S 0.21811 92 2S 0.12063 0.17485 93 8 H 1S -0.00001 -0.00037 0.21538 94 2S -0.00037 -0.00157 0.11734 0.16968 95 9 H 1S -0.00001 -0.00052 -0.00048 -0.00754 0.21562 96 2S -0.00060 -0.00256 -0.00749 -0.02192 0.11671 97 10 H 1S 0.00000 0.00000 -0.00001 -0.00093 0.00000 98 2S 0.00000 -0.00013 -0.00079 -0.00435 -0.00015 99 11 H 1S 0.00000 0.00000 0.00000 0.00042 -0.00002 100 2S 0.00000 -0.00009 0.00043 0.00487 -0.00100 101 12 H 1S 0.00000 0.00000 0.00000 0.00014 0.00000 102 2S 0.00000 -0.00003 0.00014 0.00210 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00011 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00020 0.00000 -0.00003 0.00000 107 15 H 1S 0.00000 -0.00002 0.00000 0.00036 0.00000 108 2S -0.00004 0.00033 0.00040 0.00441 0.00000 109 16 H 1S -0.00001 -0.00068 0.00000 0.00000 0.00000 110 2S -0.00065 -0.00353 0.00001 0.00005 0.00000 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00010 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00032 0.00000 -0.00001 0.00000 115 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 116 3S 0.00012 0.00186 0.00000 0.00002 0.00000 117 3PX 0.00001 0.00015 0.00000 0.00010 0.00000 118 3PY 0.00027 0.00299 0.00000 -0.00011 0.00000 119 3PZ 0.00000 0.00024 0.00000 0.00010 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 0.00013 0.00000 0.00000 0.00000 127 2S -0.00011 -0.00207 0.00000 0.00009 0.00000 128 2PX -0.00002 -0.00038 0.00000 0.00028 0.00000 129 2PY -0.00015 -0.00243 0.00000 0.00003 0.00000 130 2PZ -0.00026 -0.00410 0.00000 0.00010 0.00000 131 3S -0.00338 -0.01285 0.00007 0.00149 -0.00022 132 3PX -0.00028 -0.00094 0.00011 0.00207 -0.00046 133 3PY -0.00050 -0.00233 0.00002 0.00026 -0.00013 134 3PZ -0.00267 -0.00879 0.00008 0.00100 0.00001 135 4XX -0.00001 -0.00029 0.00000 -0.00002 0.00000 136 4YY 0.00002 0.00048 0.00000 0.00000 0.00000 137 4ZZ 0.00002 0.00006 0.00000 0.00001 0.00000 138 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 139 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 140 4YZ 0.00004 0.00012 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00019 0.00000 0.00001 0.00000 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 145 21 H 1S 0.00000 0.00017 0.00000 0.00001 0.00000 146 2S 0.00017 0.00177 0.00000 0.00014 0.00028 147 22 H 1S -0.00002 -0.00093 0.00000 0.00000 0.00000 148 2S -0.00096 -0.00394 0.00000 -0.00017 0.00000 96 97 98 99 100 96 2S 0.16545 97 10 H 1S -0.00013 0.21510 98 2S -0.00049 0.11540 0.16018 99 11 H 1S -0.00092 -0.00048 -0.00734 0.21598 100 2S -0.00439 -0.00775 -0.02252 0.11499 0.16214 101 12 H 1S 0.00000 -0.00001 -0.00079 0.00000 0.00043 102 2S -0.00011 -0.00093 -0.00434 0.00042 0.00487 103 13 H 1S 0.00000 0.00000 -0.00015 -0.00002 -0.00100 104 2S -0.00015 -0.00013 -0.00049 -0.00092 -0.00439 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00001 0.00000 -0.00013 0.00000 -0.00009 107 15 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 0.00000 -0.00012 0.00000 0.00006 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00018 0.00000 0.00001 0.00000 0.00000 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX -0.00001 0.00000 0.00001 0.00000 0.00035 114 2PY -0.00001 0.00000 0.00000 0.00000 -0.00010 115 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 116 3S -0.00005 0.00000 0.00003 0.00001 0.00099 117 3PX -0.00006 0.00000 -0.00007 0.00036 0.00279 118 3PY -0.00012 0.00000 0.00000 0.00000 -0.00026 119 3PZ -0.00001 0.00000 0.00000 -0.00021 -0.00069 120 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 121 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00008 0.00000 0.00000 0.00000 0.00000 128 2PX -0.00023 0.00000 0.00001 0.00000 0.00035 129 2PY -0.00002 0.00000 0.00000 0.00000 -0.00010 130 2PZ -0.00002 0.00000 0.00000 0.00000 -0.00004 131 3S -0.00123 0.00000 0.00003 0.00001 0.00099 132 3PX -0.00171 0.00000 -0.00007 0.00036 0.00279 133 3PY -0.00034 0.00000 0.00000 0.00000 -0.00026 134 3PZ -0.00005 0.00000 0.00000 -0.00021 -0.00069 135 4XX -0.00002 0.00000 0.00000 0.00000 -0.00001 136 4YY -0.00001 0.00000 0.00000 0.00000 -0.00001 137 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00001 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00001 0.00002 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00025 144 2S -0.00001 0.00000 -0.00007 0.00015 0.00182 145 21 H 1S 0.00022 0.00000 0.00000 0.00000 0.00025 146 2S 0.00287 0.00000 -0.00007 0.00015 0.00182 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S -0.00008 0.00000 0.00000 0.00001 0.00002 101 102 103 104 105 101 12 H 1S 0.21538 102 2S 0.11734 0.16968 103 13 H 1S -0.00048 -0.00754 0.21562 104 2S -0.00749 -0.02192 0.11671 0.16545 105 14 H 1S -0.00001 -0.00037 -0.00001 -0.00060 0.21811 106 2S -0.00037 -0.00157 -0.00052 -0.00256 0.12063 107 15 H 1S 0.00000 0.00036 0.00000 0.00001 0.00000 108 2S 0.00040 0.00441 0.00000 0.00003 -0.00004 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 110 2S 0.00001 0.00005 0.00000 -0.00018 -0.00065 111 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00009 0.00000 -0.00008 -0.00011 113 2PX 0.00000 0.00028 0.00000 -0.00023 -0.00002 114 2PY 0.00000 0.00003 0.00000 -0.00002 -0.00015 115 2PZ 0.00000 0.00010 0.00000 -0.00002 -0.00026 116 3S 0.00007 0.00149 -0.00022 -0.00123 -0.00338 117 3PX 0.00011 0.00208 -0.00046 -0.00172 -0.00028 118 3PY 0.00002 0.00026 -0.00013 -0.00034 -0.00050 119 3PZ 0.00008 0.00100 0.00001 -0.00005 -0.00267 120 4XX 0.00000 -0.00002 0.00000 -0.00002 -0.00001 121 4YY 0.00000 0.00000 0.00000 -0.00001 0.00002 122 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00002 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 129 2PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00002 0.00000 -0.00005 0.00012 132 3PX 0.00000 0.00010 0.00000 -0.00006 0.00001 133 3PY 0.00000 -0.00011 0.00000 -0.00012 0.00027 134 3PZ 0.00000 0.00010 0.00000 -0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 142 2S 0.00000 -0.00017 0.00000 -0.00008 -0.00096 143 20 H 1S 0.00000 0.00001 0.00000 0.00022 0.00000 144 2S 0.00000 0.00014 0.00028 0.00287 0.00017 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 147 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2S 0.00000 0.00001 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.17485 107 15 H 1S -0.00002 0.21461 108 2S 0.00033 0.11399 0.16034 109 16 H 1S -0.00068 -0.00049 -0.00713 0.21515 110 2S -0.00353 -0.00746 -0.02109 0.11664 0.16639 111 17 C 1S 0.00013 0.00000 0.00000 0.00000 0.00000 112 2S -0.00207 0.00000 0.00013 0.00000 -0.00011 113 2PX -0.00038 0.00000 0.00008 0.00000 0.00005 114 2PY -0.00243 0.00000 0.00001 0.00000 -0.00001 115 2PZ -0.00410 0.00000 0.00038 -0.00001 -0.00034 116 3S -0.01285 0.00012 0.00202 -0.00023 -0.00083 117 3PX -0.00094 0.00006 0.00070 -0.00003 0.00004 118 3PY -0.00233 -0.00002 -0.00011 0.00008 0.00027 119 3PZ -0.00880 0.00020 0.00270 -0.00021 -0.00035 120 4XX -0.00029 0.00000 0.00000 0.00000 0.00004 121 4YY 0.00048 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00006 0.00000 -0.00002 0.00000 -0.00008 123 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 124 4XZ -0.00005 0.00000 0.00000 0.00000 0.00001 125 4YZ 0.00012 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00010 0.00000 0.00013 0.00000 -0.00011 128 2PX 0.00002 0.00000 0.00008 0.00000 0.00005 129 2PY 0.00032 0.00000 0.00001 0.00000 -0.00001 130 2PZ 0.00007 0.00000 0.00038 -0.00001 -0.00034 131 3S 0.00186 0.00012 0.00202 -0.00023 -0.00083 132 3PX 0.00015 0.00006 0.00070 -0.00003 0.00004 133 3PY 0.00299 -0.00002 -0.00011 0.00008 0.00027 134 3PZ 0.00024 0.00020 0.00270 -0.00021 -0.00035 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00004 136 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00008 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 140 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 141 19 H 1S -0.00093 0.00000 0.00000 0.00000 0.00010 142 2S -0.00394 0.00000 -0.00013 0.00010 0.00146 143 20 H 1S 0.00017 0.00000 0.00000 0.00000 0.00000 144 2S 0.00177 0.00000 -0.00018 0.00000 -0.00007 145 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2S -0.00011 0.00000 -0.00018 0.00000 -0.00007 147 22 H 1S -0.00001 0.00000 0.00000 0.00000 0.00010 148 2S -0.00019 0.00000 -0.00013 0.00010 0.00146 111 112 113 114 115 111 17 C 1S 2.05167 112 2S -0.01185 0.30556 113 2PX 0.00000 0.00000 0.40160 114 2PY 0.00000 0.00000 0.00000 0.37885 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.39521 116 3S -0.03487 0.23348 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00000 0.10613 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.10106 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.10338 120 4XX -0.00138 -0.00055 0.00000 0.00000 0.00000 121 4YY -0.00122 -0.00395 0.00000 0.00000 0.00000 122 4ZZ -0.00134 -0.00166 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00000 -0.00012 0.00000 -0.00102 0.00000 127 2S -0.00012 0.00315 0.00000 0.02228 0.00000 128 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 129 2PY -0.00102 0.02228 0.00000 0.07668 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00056 131 3S 0.00021 0.00311 0.00000 0.02787 0.00000 132 3PX 0.00000 0.00000 -0.00116 0.00000 0.00000 133 3PY -0.00145 0.01987 0.00000 0.03534 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00112 135 4XX 0.00000 -0.00021 0.00000 -0.00058 0.00000 136 4YY -0.00011 0.00252 0.00000 0.00258 0.00000 137 4ZZ 0.00000 -0.00024 0.00000 -0.00061 0.00000 138 4XY 0.00000 0.00000 0.00110 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 141 19 H 1S -0.00169 0.02776 0.08519 0.01121 0.00136 142 2S -0.00065 0.01137 0.05648 0.00708 0.00089 143 20 H 1S -0.00170 0.02776 0.01302 0.01358 0.07053 144 2S -0.00066 0.01085 0.00824 0.00848 0.04684 145 21 H 1S 0.00000 -0.00010 -0.00002 -0.00030 -0.00008 146 2S 0.00011 -0.00189 -0.00046 -0.00473 -0.00122 147 22 H 1S 0.00000 -0.00011 -0.00014 -0.00033 0.00000 148 2S 0.00010 -0.00180 -0.00188 -0.00498 -0.00004 116 117 118 119 120 116 3S 0.31015 117 3PX 0.00000 0.08877 118 3PY 0.00000 0.00000 0.08753 119 3PZ 0.00000 0.00000 0.00000 0.08606 120 4XX -0.00028 0.00000 0.00000 0.00000 0.00145 121 4YY -0.00303 0.00000 0.00000 0.00000 -0.00012 122 4ZZ -0.00072 0.00000 0.00000 0.00000 -0.00017 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 C 1S 0.00021 0.00000 -0.00145 0.00000 0.00000 127 2S 0.00311 0.00000 0.01987 0.00000 -0.00021 128 2PX 0.00000 -0.00116 0.00000 0.00000 0.00000 129 2PY 0.02787 0.00000 0.03534 0.00000 -0.00058 130 2PZ 0.00000 0.00000 0.00000 0.00112 0.00000 131 3S -0.00275 0.00000 0.02050 0.00000 -0.00093 132 3PX 0.00000 -0.00216 0.00000 0.00000 0.00000 133 3PY 0.02050 0.00000 0.01619 0.00000 -0.00129 134 3PZ 0.00000 0.00000 0.00000 0.00253 0.00000 135 4XX -0.00093 0.00000 -0.00129 0.00000 0.00001 136 4YY 0.00374 0.00000 0.00199 0.00000 -0.00001 137 4ZZ -0.00124 0.00000 -0.00152 0.00000 0.00000 138 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00063 0.00000 141 19 H 1S 0.02963 0.05507 0.00730 0.00072 0.00559 142 2S 0.00223 0.05726 0.00714 0.00070 0.00546 143 20 H 1S 0.03365 0.00811 0.00882 0.04451 -0.00083 144 2S 0.00704 0.00785 0.00846 0.04622 -0.00196 145 21 H 1S -0.00204 -0.00018 -0.00259 -0.00061 0.00000 146 2S -0.00720 -0.00092 -0.00848 -0.00208 0.00016 147 22 H 1S -0.00152 -0.00138 -0.00240 0.00005 0.00000 148 2S -0.00459 -0.00421 -0.00825 0.00004 -0.00004 121 122 123 124 125 121 4YY 0.00120 122 4ZZ -0.00010 0.00140 123 4XY 0.00000 0.00000 0.00084 124 4XZ 0.00000 0.00000 0.00000 0.00071 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 126 18 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 127 2S 0.00252 -0.00024 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00110 0.00000 0.00000 129 2PY 0.00258 -0.00061 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00099 131 3S 0.00374 -0.00124 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00074 0.00000 0.00000 133 3PY 0.00199 -0.00152 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 135 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YY -0.00003 -0.00002 0.00000 0.00000 0.00000 137 4ZZ -0.00002 0.00001 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 -0.00013 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 141 19 H 1S -0.00086 -0.00095 0.00188 0.00017 0.00001 142 2S -0.00140 -0.00266 0.00041 0.00003 0.00001 143 20 H 1S -0.00076 0.00364 0.00030 0.00144 0.00192 144 2S -0.00110 0.00416 0.00007 0.00030 0.00042 145 21 H 1S 0.00001 0.00000 0.00001 0.00000 0.00004 146 2S -0.00015 0.00004 0.00006 -0.00001 0.00022 147 22 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 148 2S -0.00010 0.00019 0.00031 0.00000 0.00001 126 127 128 129 130 126 18 C 1S 2.05167 127 2S -0.01185 0.30556 128 2PX 0.00000 0.00000 0.40160 129 2PY 0.00000 0.00000 0.00000 0.37885 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.39522 131 3S -0.03487 0.23348 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.10613 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.10106 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.10338 135 4XX -0.00138 -0.00055 0.00000 0.00000 0.00000 136 4YY -0.00122 -0.00395 0.00000 0.00000 0.00000 137 4ZZ -0.00134 -0.00166 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 -0.00011 -0.00014 -0.00033 0.00000 142 2S 0.00010 -0.00180 -0.00188 -0.00498 -0.00004 143 20 H 1S 0.00000 -0.00010 -0.00002 -0.00030 -0.00008 144 2S 0.00011 -0.00189 -0.00046 -0.00473 -0.00122 145 21 H 1S -0.00170 0.02776 0.01301 0.01359 0.07053 146 2S -0.00066 0.01085 0.00824 0.00848 0.04684 147 22 H 1S -0.00169 0.02776 0.08519 0.01121 0.00136 148 2S -0.00065 0.01137 0.05649 0.00708 0.00089 131 132 133 134 135 131 3S 0.31015 132 3PX 0.00000 0.08877 133 3PY 0.00000 0.00000 0.08753 134 3PZ 0.00000 0.00000 0.00000 0.08605 135 4XX -0.00028 0.00000 0.00000 0.00000 0.00145 136 4YY -0.00303 0.00000 0.00000 0.00000 -0.00012 137 4ZZ -0.00072 0.00000 0.00000 0.00000 -0.00017 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S -0.00152 -0.00138 -0.00240 0.00005 0.00000 142 2S -0.00459 -0.00421 -0.00825 0.00004 -0.00004 143 20 H 1S -0.00204 -0.00018 -0.00259 -0.00061 0.00000 144 2S -0.00720 -0.00092 -0.00848 -0.00208 0.00016 145 21 H 1S 0.03365 0.00810 0.00882 0.04451 -0.00083 146 2S 0.00704 0.00785 0.00846 0.04622 -0.00196 147 22 H 1S 0.02963 0.05507 0.00729 0.00072 0.00559 148 2S 0.00223 0.05726 0.00714 0.00070 0.00546 136 137 138 139 140 136 4YY 0.00120 137 4ZZ -0.00010 0.00140 138 4XY 0.00000 0.00000 0.00084 139 4XZ 0.00000 0.00000 0.00000 0.00071 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 141 19 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 142 2S -0.00010 0.00019 0.00031 0.00000 0.00001 143 20 H 1S 0.00001 0.00000 0.00001 0.00000 0.00004 144 2S -0.00015 0.00004 0.00006 -0.00001 0.00022 145 21 H 1S -0.00076 0.00364 0.00030 0.00144 0.00192 146 2S -0.00110 0.00416 0.00007 0.00030 0.00042 147 22 H 1S -0.00086 -0.00095 0.00188 0.00017 0.00001 148 2S -0.00140 -0.00266 0.00041 0.00003 0.00001 141 142 143 144 145 141 19 H 1S 0.21562 142 2S 0.11482 0.15825 143 20 H 1S -0.00050 -0.00762 0.21475 144 2S -0.00737 -0.02174 0.11368 0.15791 145 21 H 1S 0.00000 0.00032 -0.00002 -0.00122 0.21475 146 2S 0.00035 0.00326 -0.00122 -0.00566 0.11368 147 22 H 1S -0.00004 -0.00164 0.00000 0.00035 -0.00050 148 2S -0.00164 -0.00728 0.00032 0.00326 -0.00762 146 147 148 146 2S 0.15790 147 22 H 1S -0.00737 0.21562 148 2S -0.02174 0.11482 0.15825 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.68232 3 2PX 0.68833 4 2PY 0.70980 5 2PZ 0.67941 6 3S 0.56888 7 3PX 0.23979 8 3PY 0.25892 9 3PZ 0.24482 10 4XX -0.00247 11 4YY 0.00585 12 4ZZ -0.00650 13 4XY 0.00644 14 4XZ 0.00901 15 4YZ 0.01062 16 2 C 1S 1.99220 17 2S 0.68079 18 2PX 0.69153 19 2PY 0.69716 20 2PZ 0.70896 21 3S 0.58919 22 3PX 0.27119 23 3PY 0.28957 24 3PZ 0.31179 25 4XX -0.00278 26 4YY 0.00114 27 4ZZ 0.00259 28 4XY 0.00566 29 4XZ 0.00925 30 4YZ 0.00974 31 3 C 1S 1.99218 32 2S 0.67846 33 2PX 0.71135 34 2PY 0.68547 35 2PZ 0.70372 36 3S 0.59494 37 3PX 0.31687 38 3PY 0.25088 39 3PZ 0.31354 40 4XX 0.00869 41 4YY -0.00417 42 4ZZ 0.00490 43 4XY 0.00509 44 4XZ 0.00397 45 4YZ 0.00701 46 4 C 1S 1.99220 47 2S 0.68079 48 2PX 0.69153 49 2PY 0.69716 50 2PZ 0.70896 51 3S 0.58919 52 3PX 0.27119 53 3PY 0.28957 54 3PZ 0.31179 55 4XX -0.00278 56 4YY 0.00114 57 4ZZ 0.00259 58 4XY 0.00566 59 4XZ 0.00925 60 4YZ 0.00974 61 5 C 1S 1.99262 62 2S 0.68232 63 2PX 0.68832 64 2PY 0.70980 65 2PZ 0.67941 66 3S 0.56888 67 3PX 0.23979 68 3PY 0.25892 69 3PZ 0.24482 70 4XX -0.00247 71 4YY 0.00585 72 4ZZ -0.00650 73 4XY 0.00644 74 4XZ 0.00901 75 4YZ 0.01062 76 6 C 1S 1.99227 77 2S 0.68079 78 2PX 0.71308 79 2PY 0.68442 80 2PZ 0.70318 81 3S 0.60081 82 3PX 0.32685 83 3PY 0.27249 84 3PZ 0.26575 85 4XX 0.00748 86 4YY -0.00793 87 4ZZ 0.00231 88 4XY 0.00322 89 4XZ 0.01148 90 4YZ 0.00964 91 7 H 1S 0.53586 92 2S 0.35034 93 8 H 1S 0.53179 94 2S 0.34236 95 9 H 1S 0.53206 96 2S 0.34067 97 10 H 1S 0.53131 98 2S 0.33793 99 11 H 1S 0.53290 100 2S 0.33185 101 12 H 1S 0.53179 102 2S 0.34236 103 13 H 1S 0.53206 104 2S 0.34067 105 14 H 1S 0.53586 106 2S 0.35034 107 15 H 1S 0.53105 108 2S 0.34354 109 16 H 1S 0.53169 110 2S 0.34260 111 17 C 1S 1.99221 112 2S 0.68011 113 2PX 0.71120 114 2PY 0.67916 115 2PZ 0.70251 116 3S 0.59716 117 3PX 0.31841 118 3PY 0.27703 119 3PZ 0.29245 120 4XX 0.00502 121 4YY -0.00294 122 4ZZ 0.00296 123 4XY 0.00663 124 4XZ 0.00590 125 4YZ 0.00737 126 18 C 1S 1.99221 127 2S 0.68011 128 2PX 0.71120 129 2PY 0.67916 130 2PZ 0.70251 131 3S 0.59716 132 3PX 0.31841 133 3PY 0.27703 134 3PZ 0.29245 135 4XX 0.00502 136 4YY -0.00294 137 4ZZ 0.00297 138 4XY 0.00663 139 4XZ 0.00590 140 4YZ 0.00737 141 19 H 1S 0.53233 142 2S 0.33498 143 20 H 1S 0.53122 144 2S 0.33659 145 21 H 1S 0.53122 146 2S 0.33659 147 22 H 1S 0.53233 148 2S 0.33498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920568 0.388607 -0.040879 -0.013360 -0.029951 0.375294 2 C 0.388607 5.023121 0.379224 -0.048058 -0.013361 -0.045353 3 C -0.040879 0.379224 5.013480 0.379224 -0.040880 -0.016970 4 C -0.013360 -0.048058 0.379224 5.023123 0.388608 -0.045354 5 C -0.029951 -0.013361 -0.040880 0.388608 4.920567 0.375298 6 C 0.375294 -0.045353 -0.016970 -0.045354 0.375298 5.109523 7 H 0.368912 -0.040430 0.005010 0.000227 0.005151 -0.037183 8 H -0.039281 0.367950 -0.039320 -0.001085 -0.001426 -0.005486 9 H -0.032510 0.364805 -0.034096 0.004666 0.000033 0.005428 10 H 0.004949 -0.032878 0.371610 -0.032879 0.004949 -0.000169 11 H -0.006379 -0.037613 0.373038 -0.037613 -0.006379 0.000190 12 H -0.001426 -0.001085 -0.039320 0.367950 -0.039282 -0.005486 13 H 0.000033 0.004666 -0.034096 0.364804 -0.032510 0.005428 14 H 0.005151 0.000227 0.005010 -0.040429 0.368912 -0.037183 15 H -0.034148 -0.005557 -0.000420 -0.005557 -0.034149 0.364917 16 H -0.034424 0.005037 0.000130 0.005037 -0.034424 0.364521 17 C -0.068194 -0.005436 -0.003157 -0.044243 0.387564 -0.077617 18 C 0.387568 -0.044244 -0.003156 -0.005436 -0.068193 -0.077617 19 H 0.001675 -0.000051 0.000067 0.004909 -0.030961 0.001056 20 H 0.003223 0.000593 -0.000834 -0.007102 -0.036623 0.005773 21 H -0.036621 -0.007101 -0.000833 0.000592 0.003224 0.005773 22 H -0.030964 0.004909 0.000067 -0.000051 0.001674 0.001056 7 8 9 10 11 12 1 C 0.368912 -0.039281 -0.032510 0.004949 -0.006379 -0.001426 2 C -0.040430 0.367950 0.364805 -0.032878 -0.037613 -0.001085 3 C 0.005010 -0.039320 -0.034096 0.371610 0.373038 -0.039320 4 C 0.000227 -0.001085 0.004666 -0.032879 -0.037613 0.367950 5 C 0.005151 -0.001426 0.000033 0.004949 -0.006379 -0.039282 6 C -0.037183 -0.005486 0.005428 -0.000169 0.000190 -0.005486 7 H 0.634207 -0.002308 -0.003685 -0.000135 -0.000091 -0.000035 8 H -0.002308 0.619747 -0.037427 -0.006088 0.005716 0.002387 9 H -0.003685 -0.037427 0.614494 -0.000770 -0.006324 -0.000110 10 H -0.000135 -0.006088 -0.000770 0.606079 -0.038098 -0.006087 11 H -0.000091 0.005716 -0.006324 -0.038098 0.608101 0.005716 12 H -0.000035 0.002387 -0.000110 -0.006087 0.005716 0.619746 13 H 0.000013 -0.000110 -0.000154 -0.000770 -0.006324 -0.037427 14 H -0.000205 -0.000035 0.000013 -0.000135 -0.000091 -0.002308 15 H 0.000270 0.005167 0.000042 -0.000126 0.000062 0.005167 16 H -0.004868 0.000065 -0.000183 0.000014 -0.000001 0.000065 17 C 0.006134 0.000111 -0.000248 -0.000043 0.003175 0.005591 18 C -0.040719 0.005591 -0.004515 -0.000043 0.003175 0.000111 19 H -0.000204 0.000010 0.000001 -0.000001 0.000023 -0.000175 20 H -0.000115 -0.000005 -0.000011 -0.000069 0.002220 0.000155 21 H 0.002109 0.000155 0.003372 -0.000069 0.002220 -0.000005 22 H -0.005852 -0.000175 -0.000082 -0.000001 0.000023 0.000010 13 14 15 16 17 18 1 C 0.000033 0.005151 -0.034148 -0.034424 -0.068194 0.387568 2 C 0.004666 0.000227 -0.005557 0.005037 -0.005436 -0.044244 3 C -0.034096 0.005010 -0.000420 0.000130 -0.003157 -0.003156 4 C 0.364804 -0.040429 -0.005557 0.005037 -0.044243 -0.005436 5 C -0.032510 0.368912 -0.034149 -0.034424 0.387564 -0.068193 6 C 0.005428 -0.037183 0.364917 0.364521 -0.077617 -0.077617 7 H 0.000013 -0.000205 0.000270 -0.004868 0.006134 -0.040719 8 H -0.000110 -0.000035 0.005167 0.000065 0.000111 0.005591 9 H -0.000154 0.000013 0.000042 -0.000183 -0.000248 -0.004515 10 H -0.000770 -0.000135 -0.000126 0.000014 -0.000043 -0.000043 11 H -0.006324 -0.000091 0.000062 -0.000001 0.003175 0.003175 12 H -0.037427 -0.002308 0.005167 0.000065 0.005591 0.000111 13 H 0.614494 -0.003685 0.000042 -0.000183 -0.004516 -0.000248 14 H -0.003685 0.634206 0.000270 -0.004868 -0.040719 0.006134 15 H 0.000042 0.000270 0.602933 -0.036172 0.006249 0.006249 16 H -0.000183 -0.004868 -0.036172 0.614814 -0.001732 -0.001732 17 C -0.004516 -0.040719 0.006249 -0.001732 5.077586 0.362136 18 C -0.000248 0.006134 0.006249 -0.001732 0.362136 5.077580 19 H -0.000082 -0.005852 -0.000132 0.001665 0.366745 -0.030991 20 H 0.003372 0.002110 -0.000191 -0.000065 0.369188 -0.032407 21 H -0.000011 -0.000115 -0.000191 -0.000065 -0.032406 0.369186 22 H 0.000001 -0.000204 -0.000132 0.001665 -0.030992 0.366746 19 20 21 22 1 C 0.001675 0.003223 -0.036621 -0.030964 2 C -0.000051 0.000593 -0.007101 0.004909 3 C 0.000067 -0.000834 -0.000833 0.000067 4 C 0.004909 -0.007102 0.000592 -0.000051 5 C -0.030961 -0.036623 0.003224 0.001674 6 C 0.001056 0.005773 0.005773 0.001056 7 H -0.000204 -0.000115 0.002109 -0.005852 8 H 0.000010 -0.000005 0.000155 -0.000175 9 H 0.000001 -0.000011 0.003372 -0.000082 10 H -0.000001 -0.000069 -0.000069 -0.000001 11 H 0.000023 0.002220 0.002220 0.000023 12 H -0.000175 0.000155 -0.000005 0.000010 13 H -0.000082 0.003372 -0.000011 0.000001 14 H -0.005852 0.002110 -0.000115 -0.000204 15 H -0.000132 -0.000191 -0.000191 -0.000132 16 H 0.001665 -0.000065 -0.000065 0.001665 17 C 0.366745 0.369188 -0.032406 -0.030992 18 C -0.030991 -0.032407 0.369186 0.366746 19 H 0.603502 -0.037229 0.003931 -0.010598 20 H -0.037229 0.600011 -0.008123 0.003932 21 H 0.003931 -0.008123 0.600010 -0.037228 22 H -0.010598 0.003932 -0.037228 0.603505 Mulliken atomic charges: 1 1 C -0.087843 2 C -0.257970 3 C -0.272900 4 C -0.257972 5 C -0.087842 6 C -0.265838 7 H 0.113799 8 H 0.125847 9 H 0.127262 10 H 0.130759 11 H 0.135254 12 H 0.125847 13 H 0.127262 14 H 0.113799 15 H 0.125408 16 H 0.125704 17 C -0.275177 18 C -0.275175 19 H 0.132691 20 H 0.132198 21 H 0.132196 22 H 0.132690 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025956 2 C -0.004861 3 C -0.006887 4 C -0.004862 5 C 0.025957 6 C -0.014726 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 17 C -0.010289 18 C -0.010288 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.114565 2 C 0.115757 3 C 0.105266 4 C 0.115756 5 C 0.114565 6 C 0.067653 7 H -0.076214 8 H -0.057882 9 H -0.062748 10 H -0.057186 11 H -0.044842 12 H -0.057881 13 H -0.062747 14 H -0.076214 15 H -0.044648 16 H -0.057748 17 C 0.078349 18 C 0.078354 19 H -0.053323 20 H -0.042754 21 H -0.042755 22 H -0.053324 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038351 2 C -0.004872 3 C 0.003238 4 C -0.004872 5 C 0.038351 6 C -0.034744 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 17 C -0.017728 18 C -0.017725 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 847.4352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0231 Y= 0.0000 Z= -0.0046 Tot= 0.0236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1476 YY= -51.6909 ZZ= -51.4349 XY= 0.0000 XZ= 0.1284 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2769 YY= -0.2664 ZZ= -0.0104 XY= 0.0000 XZ= 0.1284 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6649 YYY= 0.0000 ZZZ= -0.7804 XYY= 0.5274 XXY= -0.0001 XXZ= 1.5276 XZZ= -1.3829 YZZ= 0.0001 YYZ= -0.2658 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -472.6934 YYYY= -407.8097 ZZZZ= -277.7769 XXXY= -0.0007 XXXZ= 1.1622 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -1.0363 ZZZY= -0.0003 XXYY= -149.6016 XXZZ= -128.2738 YYZZ= -113.7058 XXYZ= 0.0003 YYXZ= 1.9174 ZZXY= 0.0001 N-N= 4.103400476239D+02 E-N=-1.544686307125D+03 KE= 3.101467044529D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17706 15.89160 2 (A)--O -10.17705 15.88711 3 (A)--O -10.17356 15.88496 4 (A)--O -10.17216 15.88655 5 (A)--O -10.17214 15.88587 6 (A)--O -10.17174 15.88288 7 (A)--O -10.17156 15.88876 8 (A)--O -10.16868 15.88532 9 (A)--O -0.84776 1.25792 10 (A)--O -0.75339 1.37193 11 (A)--O -0.73839 1.39956 12 (A)--O -0.69676 1.37044 13 (A)--O -0.62947 1.39341 14 (A)--O -0.59592 1.34651 15 (A)--O -0.54110 1.31503 16 (A)--O -0.52232 1.19599 17 (A)--O -0.48962 0.90334 18 (A)--O -0.46360 0.90377 19 (A)--O -0.43692 1.03139 20 (A)--O -0.40678 1.03674 21 (A)--O -0.39957 1.04122 22 (A)--O -0.38096 1.11887 23 (A)--O -0.37924 1.12376 24 (A)--O -0.36516 1.24716 25 (A)--O -0.33871 1.15026 26 (A)--O -0.32769 1.29919 27 (A)--O -0.31606 1.22267 28 (A)--O -0.30559 1.22702 29 (A)--O -0.29840 1.33714 30 (A)--O -0.28890 1.34768 31 (A)--O -0.28645 1.33934 32 (A)--V 0.07639 0.88085 33 (A)--V 0.10366 0.82122 34 (A)--V 0.12660 0.91185 35 (A)--V 0.13377 0.95996 36 (A)--V 0.14438 0.99434 37 (A)--V 0.15028 1.01687 38 (A)--V 0.17042 1.06844 39 (A)--V 0.17474 1.24211 40 (A)--V 0.17737 1.19959 41 (A)--V 0.18201 1.25774 42 (A)--V 0.18396 1.31184 43 (A)--V 0.19508 1.21438 44 (A)--V 0.20479 1.26307 45 (A)--V 0.21495 1.14987 46 (A)--V 0.22284 1.38754 47 (A)--V 0.22353 1.18243 48 (A)--V 0.24312 1.38928 49 (A)--V 0.25156 1.37464 50 (A)--V 0.26741 1.57519 51 (A)--V 0.28385 1.42094 52 (A)--V 0.29501 1.48468 53 (A)--V 0.31786 1.67441 54 (A)--V 0.33937 1.68270 55 (A)--V 0.51830 1.74026 56 (A)--V 0.52926 1.69773 57 (A)--V 0.53402 1.73786 58 (A)--V 0.56023 1.77073 59 (A)--V 0.56199 1.81300 60 (A)--V 0.56832 1.74929 61 (A)--V 0.61349 2.43859 62 (A)--V 0.64106 2.56787 63 (A)--V 0.64582 2.21609 64 (A)--V 0.64647 2.87637 65 (A)--V 0.65614 2.54999 66 (A)--V 0.66583 2.15521 67 (A)--V 0.70018 2.45044 68 (A)--V 0.70229 2.57621 69 (A)--V 0.71063 2.03692 70 (A)--V 0.74086 2.54223 71 (A)--V 0.77890 2.62159 72 (A)--V 0.79474 2.53790 73 (A)--V 0.79476 2.15221 74 (A)--V 0.83036 2.37221 75 (A)--V 0.83320 2.28618 76 (A)--V 0.86601 2.73770 77 (A)--V 0.86907 2.55695 78 (A)--V 0.88022 2.60943 79 (A)--V 0.88399 2.52287 80 (A)--V 0.89653 2.62881 81 (A)--V 0.91405 2.63182 82 (A)--V 0.92845 2.42680 83 (A)--V 0.94739 2.41555 84 (A)--V 0.95520 2.56253 85 (A)--V 0.95793 2.55350 86 (A)--V 0.95855 2.59829 87 (A)--V 0.97087 2.71106 88 (A)--V 0.98340 2.66744 89 (A)--V 1.00731 2.43710 90 (A)--V 1.02419 2.42952 91 (A)--V 1.12354 2.17624 92 (A)--V 1.17431 2.19855 93 (A)--V 1.22834 2.26875 94 (A)--V 1.31408 2.43985 95 (A)--V 1.34562 2.44583 96 (A)--V 1.38045 2.39221 97 (A)--V 1.46646 2.76302 98 (A)--V 1.54636 2.70959 99 (A)--V 1.56669 2.61628 100 (A)--V 1.62511 2.71776 101 (A)--V 1.66001 2.77059 102 (A)--V 1.67572 2.85348 103 (A)--V 1.69266 2.79798 104 (A)--V 1.70505 2.81888 105 (A)--V 1.74274 3.06455 106 (A)--V 1.79568 3.16981 107 (A)--V 1.82334 3.05564 108 (A)--V 1.83078 3.16150 109 (A)--V 1.87609 3.32524 110 (A)--V 1.89739 3.22673 111 (A)--V 1.96677 3.23391 112 (A)--V 1.99198 3.34626 113 (A)--V 2.00149 3.34112 114 (A)--V 2.02153 3.42861 115 (A)--V 2.05719 3.44596 116 (A)--V 2.06505 3.39134 117 (A)--V 2.06925 3.33427 118 (A)--V 2.11506 3.39103 119 (A)--V 2.15134 3.61147 120 (A)--V 2.16089 3.66256 121 (A)--V 2.20279 3.59606 122 (A)--V 2.23888 3.55359 123 (A)--V 2.25269 3.64014 124 (A)--V 2.26739 3.69284 125 (A)--V 2.32375 3.73793 126 (A)--V 2.37895 3.70505 127 (A)--V 2.40977 3.72570 128 (A)--V 2.42932 3.78119 129 (A)--V 2.43266 3.83534 130 (A)--V 2.44623 3.86331 131 (A)--V 2.48838 3.97160 132 (A)--V 2.56712 3.95788 133 (A)--V 2.63216 4.14627 134 (A)--V 2.64712 4.15869 135 (A)--V 2.66505 4.12106 136 (A)--V 2.68597 4.21073 137 (A)--V 2.71000 4.22845 138 (A)--V 2.73211 4.26627 139 (A)--V 2.79522 4.34367 140 (A)--V 2.85271 4.39745 141 (A)--V 4.14311 10.13346 142 (A)--V 4.28354 10.33907 143 (A)--V 4.30598 10.33138 144 (A)--V 4.32118 10.40870 145 (A)--V 4.54166 10.68544 146 (A)--V 4.58249 10.67504 147 (A)--V 4.64494 10.52803 148 (A)--V 4.75667 11.04597 Total kinetic energy from orbitals= 3.101467044529D+02 Exact polarizability: 80.525 0.000 77.718 -0.121 0.000 74.079 Approx polarizability: 109.265 0.000 106.616 -0.714 0.000 109.053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123947 -0.000026276 -0.000054960 2 6 0.000058985 0.000021759 0.000037521 3 6 -0.000018039 0.000030345 -0.000087281 4 6 -0.000053381 -0.000020248 0.000044447 5 6 -0.000080126 -0.000106245 -0.000040151 6 6 -0.000012981 0.000052938 0.000105468 7 1 -0.000003427 0.000008806 0.000007121 8 1 -0.000029787 0.000031966 0.000016484 9 1 -0.000008239 0.000012231 -0.000018569 10 1 -0.000007566 0.000019066 -0.000004217 11 1 0.000014303 -0.000029984 0.000038895 12 1 0.000002842 0.000044648 0.000014178 13 1 -0.000004440 0.000013750 -0.000018472 14 1 -0.000001803 0.000009071 0.000007085 15 1 -0.000006591 0.000009827 -0.000039348 16 1 -0.000010443 0.000019293 -0.000043052 17 6 0.000105901 0.000022614 0.000009657 18 6 -0.000092121 -0.000054254 0.000020200 19 1 -0.000008004 -0.000021227 -0.000003750 20 1 -0.000022523 -0.000023848 0.000008215 21 1 0.000033182 -0.000002009 0.000005349 22 1 0.000020311 -0.000012223 -0.000004820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123947 RMS 0.000041166 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000124( 1) -0.000026( 23) -0.000055( 45) 2 C 0.000059( 2) 0.000022( 24) 0.000038( 46) 3 C -0.000018( 3) 0.000030( 25) -0.000087( 47) 4 C -0.000053( 4) -0.000020( 26) 0.000044( 48) 5 C -0.000080( 5) -0.000106( 27) -0.000040( 49) 6 C -0.000013( 6) 0.000053( 28) 0.000105( 50) 7 H -0.000003( 7) 0.000009( 29) 0.000007( 51) 8 H -0.000030( 8) 0.000032( 30) 0.000016( 52) 9 H -0.000008( 9) 0.000012( 31) -0.000019( 53) 10 H -0.000008( 10) 0.000019( 32) -0.000004( 54) 11 H 0.000014( 11) -0.000030( 33) 0.000039( 55) 12 H 0.000003( 12) 0.000045( 34) 0.000014( 56) 13 H -0.000004( 13) 0.000014( 35) -0.000018( 57) 14 H -0.000002( 14) 0.000009( 36) 0.000007( 58) 15 H -0.000007( 15) 0.000010( 37) -0.000039( 59) 16 H -0.000010( 16) 0.000019( 38) -0.000043( 60) 17 C 0.000106( 17) 0.000023( 39) 0.000010( 61) 18 C -0.000092( 18) -0.000054( 40) 0.000020( 62) 19 H -0.000008( 19) -0.000021( 41) -0.000004( 63) 20 H -0.000023( 20) -0.000024( 42) 0.000008( 64) 21 H 0.000033( 21) -0.000002( 43) 0.000005( 65) 22 H 0.000020( 22) -0.000012( 44) -0.000005( 66) ------------------------------------------------------------------------ Internal Forces: Max 0.000123947 RMS 0.000041166 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. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 410.3400476239 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 410.3400476239 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) = -313.291174244 A.U. after 8 cycles Convg = 0.9147D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17793 -10.17792 -10.17458 -10.17441 -10.17003 Alpha occ. eigenvalues -- -10.16992 -10.16966 -10.16958 -0.84825 -0.75202 Alpha occ. eigenvalues -- -0.73812 -0.69839 -0.62949 -0.59454 -0.54237 Alpha occ. eigenvalues -- -0.52228 -0.49005 -0.46387 -0.43638 -0.40602 Alpha occ. eigenvalues -- -0.39949 -0.38045 -0.37872 -0.36445 -0.33836 Alpha occ. eigenvalues -- -0.32948 -0.31757 -0.30455 -0.29943 -0.28821 Alpha occ. eigenvalues -- -0.28575 Alpha virt. eigenvalues -- 0.07562 0.10248 0.12848 0.13360 0.14305 Alpha virt. eigenvalues -- 0.15238 0.17143 0.17549 0.17597 0.18280 Alpha virt. eigenvalues -- 0.18344 0.19421 0.20408 0.21605 0.21984 Alpha virt. eigenvalues -- 0.22467 0.24409 0.25304 0.26838 0.28280 Alpha virt. eigenvalues -- 0.29550 0.31644 0.33956 0.51849 0.53082 Alpha virt. eigenvalues -- 0.53435 0.56061 0.56296 0.56603 0.61363 Alpha virt. eigenvalues -- 0.64217 0.64475 0.64608 0.65418 0.66747 Alpha virt. eigenvalues -- 0.69919 0.70288 0.70961 0.74191 0.77991 Alpha virt. eigenvalues -- 0.79326 0.79469 0.83089 0.83225 0.86459 Alpha virt. eigenvalues -- 0.86962 0.88034 0.88423 0.89594 0.91422 Alpha virt. eigenvalues -- 0.92862 0.94839 0.95523 0.95748 0.95851 Alpha virt. eigenvalues -- 0.97017 0.98557 1.00871 1.02385 1.12379 Alpha virt. eigenvalues -- 1.17517 1.22823 1.31408 1.34552 1.37994 Alpha virt. eigenvalues -- 1.46638 1.54599 1.56649 1.62597 1.66013 Alpha virt. eigenvalues -- 1.67461 1.69292 1.70554 1.74430 1.79401 Alpha virt. eigenvalues -- 1.82345 1.82952 1.87641 1.89687 1.96644 Alpha virt. eigenvalues -- 1.99210 2.00240 2.02114 2.05778 2.06417 Alpha virt. eigenvalues -- 2.07039 2.11586 2.15028 2.16001 2.20248 Alpha virt. eigenvalues -- 2.23854 2.25200 2.26769 2.32447 2.38061 Alpha virt. eigenvalues -- 2.41038 2.42903 2.43262 2.44881 2.48682 Alpha virt. eigenvalues -- 2.56668 2.63102 2.64645 2.66319 2.68646 Alpha virt. eigenvalues -- 2.71113 2.73271 2.79662 2.85111 4.14415 Alpha virt. eigenvalues -- 4.28227 4.30638 4.32095 4.54120 4.58441 Alpha virt. eigenvalues -- 4.64461 4.75560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921491 0.388991 -0.041144 -0.013558 -0.028930 0.375313 2 C 0.388991 5.020067 0.379423 -0.047897 -0.013559 -0.045314 3 C -0.041144 0.379423 5.011197 0.379423 -0.041145 -0.016828 4 C -0.013558 -0.047897 0.379423 5.020070 0.388991 -0.045314 5 C -0.028930 -0.013559 -0.041145 0.388991 4.921490 0.375318 6 C 0.375313 -0.045314 -0.016828 -0.045314 0.375318 5.111185 7 H 0.368111 -0.039996 0.005001 0.000229 0.005142 -0.037606 8 H -0.039418 0.369640 -0.038778 -0.001058 -0.001419 -0.005470 9 H -0.032818 0.365634 -0.033804 0.004647 0.000050 0.005405 10 H 0.004918 -0.032292 0.374348 -0.032292 0.004918 -0.000161 11 H -0.006544 -0.037960 0.372693 -0.037960 -0.006544 0.000204 12 H -0.001419 -0.001058 -0.038778 0.369640 -0.039419 -0.005469 13 H 0.000050 0.004647 -0.033804 0.365634 -0.032818 0.005405 14 H 0.005142 0.000229 0.005001 -0.039996 0.368112 -0.037607 15 H -0.033677 -0.005325 -0.000446 -0.005325 -0.033678 0.366319 16 H -0.035050 0.005057 0.000128 0.005057 -0.035050 0.361745 17 C -0.068432 -0.005391 -0.003227 -0.044070 0.387123 -0.078118 18 C 0.387127 -0.044070 -0.003226 -0.005391 -0.068432 -0.078118 19 H 0.001705 -0.000055 0.000079 0.004925 -0.031401 0.001109 20 H 0.003124 0.000576 -0.000728 -0.007006 -0.035930 0.005779 21 H -0.035927 -0.007005 -0.000727 0.000576 0.003124 0.005780 22 H -0.031404 0.004926 0.000079 -0.000055 0.001704 0.001108 7 8 9 10 11 12 1 C 0.368111 -0.039418 -0.032818 0.004918 -0.006544 -0.001419 2 C -0.039996 0.369640 0.365634 -0.032292 -0.037960 -0.001058 3 C 0.005001 -0.038778 -0.033804 0.374348 0.372693 -0.038778 4 C 0.000229 -0.001058 0.004647 -0.032292 -0.037960 0.369640 5 C 0.005142 -0.001419 0.000050 0.004918 -0.006544 -0.039419 6 C -0.037606 -0.005470 0.005405 -0.000161 0.000204 -0.005469 7 H 0.638985 -0.002335 -0.003703 -0.000133 -0.000097 -0.000035 8 H -0.002335 0.611442 -0.036596 -0.005957 0.005662 0.002341 9 H -0.003703 -0.036596 0.610385 -0.000798 -0.006305 -0.000107 10 H -0.000133 -0.005957 -0.000798 0.590569 -0.037152 -0.005957 11 H -0.000097 0.005662 -0.006305 -0.037152 0.609809 0.005662 12 H -0.000035 0.002341 -0.000107 -0.005957 0.005662 0.611441 13 H 0.000013 -0.000107 -0.000152 -0.000798 -0.006305 -0.036595 14 H -0.000209 -0.000035 0.000013 -0.000133 -0.000097 -0.002335 15 H 0.000252 0.005073 0.000042 -0.000123 0.000065 0.005073 16 H -0.004941 0.000070 -0.000186 0.000014 -0.000001 0.000070 17 C 0.006232 0.000120 -0.000245 -0.000047 0.003231 0.005580 18 C -0.041569 0.005580 -0.004596 -0.000047 0.003231 0.000120 19 H -0.000211 0.000011 0.000001 -0.000001 0.000028 -0.000175 20 H -0.000115 -0.000004 -0.000011 -0.000071 0.002202 0.000152 21 H 0.002128 0.000152 0.003355 -0.000071 0.002201 -0.000004 22 H -0.005931 -0.000175 -0.000086 -0.000001 0.000028 0.000011 13 14 15 16 17 18 1 C 0.000050 0.005142 -0.033677 -0.035050 -0.068432 0.387127 2 C 0.004647 0.000229 -0.005325 0.005057 -0.005391 -0.044070 3 C -0.033804 0.005001 -0.000446 0.000128 -0.003227 -0.003226 4 C 0.365634 -0.039996 -0.005325 0.005057 -0.044070 -0.005391 5 C -0.032818 0.368112 -0.033678 -0.035050 0.387123 -0.068432 6 C 0.005405 -0.037607 0.366319 0.361745 -0.078118 -0.078118 7 H 0.000013 -0.000209 0.000252 -0.004941 0.006232 -0.041569 8 H -0.000107 -0.000035 0.005073 0.000070 0.000120 0.005580 9 H -0.000152 0.000013 0.000042 -0.000186 -0.000245 -0.004596 10 H -0.000798 -0.000133 -0.000123 0.000014 -0.000047 -0.000047 11 H -0.006305 -0.000097 0.000065 -0.000001 0.003231 0.003231 12 H -0.036595 -0.002335 0.005073 0.000070 0.005580 0.000120 13 H 0.610384 -0.003703 0.000042 -0.000186 -0.004596 -0.000245 14 H -0.003703 0.638983 0.000253 -0.004941 -0.041568 0.006232 15 H 0.000042 0.000253 0.596296 -0.036585 0.006234 0.006234 16 H -0.000186 -0.004941 -0.036585 0.627950 -0.001729 -0.001729 17 C -0.004596 -0.041568 0.006234 -0.001729 5.080765 0.361904 18 C -0.000245 0.006232 0.006234 -0.001729 0.361904 5.080760 19 H -0.000086 -0.005931 -0.000135 0.001731 0.363963 -0.031492 20 H 0.003356 0.002129 -0.000187 -0.000071 0.369449 -0.032060 21 H -0.000011 -0.000115 -0.000187 -0.000071 -0.032059 0.369447 22 H 0.000001 -0.000211 -0.000135 0.001731 -0.031493 0.363963 19 20 21 22 1 C 0.001705 0.003124 -0.035927 -0.031404 2 C -0.000055 0.000576 -0.007005 0.004926 3 C 0.000079 -0.000728 -0.000727 0.000079 4 C 0.004925 -0.007006 0.000576 -0.000055 5 C -0.031401 -0.035930 0.003124 0.001704 6 C 0.001109 0.005779 0.005780 0.001108 7 H -0.000211 -0.000115 0.002128 -0.005931 8 H 0.000011 -0.000004 0.000152 -0.000175 9 H 0.000001 -0.000011 0.003355 -0.000086 10 H -0.000001 -0.000071 -0.000071 -0.000001 11 H 0.000028 0.002202 0.002201 0.000028 12 H -0.000175 0.000152 -0.000004 0.000011 13 H -0.000086 0.003356 -0.000011 0.000001 14 H -0.005931 0.002129 -0.000115 -0.000211 15 H -0.000135 -0.000187 -0.000187 -0.000135 16 H 0.001731 -0.000071 -0.000071 0.001731 17 C 0.363963 0.369449 -0.032059 -0.031493 18 C -0.031492 -0.032060 0.369447 0.363963 19 H 0.617547 -0.038043 0.004004 -0.010979 20 H -0.038043 0.597667 -0.008070 0.004004 21 H 0.004004 -0.008070 0.597667 -0.038042 22 H -0.010979 0.004004 -0.038042 0.617551 Mulliken atomic charges: 1 1 C -0.087650 2 C -0.259270 3 C -0.274736 4 C -0.259271 5 C -0.087649 6 C -0.264665 7 H 0.110785 8 H 0.131261 9 H 0.129873 10 H 0.141265 11 H 0.133948 12 H 0.131261 13 H 0.129874 14 H 0.110786 15 H 0.129920 16 H 0.116988 17 C -0.273625 18 C -0.273622 19 H 0.123408 20 H 0.133858 21 H 0.133855 22 H 0.123408 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023135 2 C 0.001864 3 C 0.000476 4 C 0.001863 5 C 0.023137 6 C -0.017757 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 17 C -0.016359 18 C -0.016359 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.115745 2 C 0.113671 3 C 0.102644 4 C 0.113670 5 C 0.115744 6 C 0.068501 7 H -0.078756 8 H -0.053236 9 H -0.059998 10 H -0.047642 11 H -0.045629 12 H -0.053235 13 H -0.059997 14 H -0.078756 15 H -0.041431 16 H -0.065060 17 C 0.079982 18 C 0.079987 19 H -0.061091 20 H -0.042011 21 H -0.042012 22 H -0.061092 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.036988 2 C 0.000437 3 C 0.009373 4 C 0.000437 5 C 0.036989 6 C -0.037989 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 17 C -0.023119 18 C -0.023116 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 847.4316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3637 Y= 0.0000 Z= -0.0042 Tot= 0.3637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1568 YY= -51.6853 ZZ= -51.4265 XY= 0.0000 XZ= 0.1259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2661 YY= -0.2624 ZZ= -0.0036 XY= 0.0000 XZ= 0.1259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9566 YYY= 0.0000 ZZZ= -0.7523 XYY= -0.2097 XXY= -0.0001 XXZ= 1.5082 XZZ= -1.9507 YZZ= 0.0001 YYZ= -0.2979 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -472.2125 YYYY= -407.7466 ZZZZ= -277.6592 XXXY= -0.0007 XXXZ= 1.8399 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -1.3501 ZZZY= -0.0003 XXYY= -149.6527 XXZZ= -128.5090 YYZZ= -113.6455 XXYZ= 0.0003 YYXZ= 1.9155 ZZXY= 0.0001 N-N= 4.103400476239D+02 E-N=-1.544687623485D+03 KE= 3.101468319987D+02 Exact polarizability: 80.562 0.000 77.736 -0.069 0.000 74.019 Approx polarizability: 109.334 0.000 106.644 -0.618 0.000 108.951 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190046 -0.000182985 -0.000055205 2 6 -0.000233645 -0.000052477 0.000039389 3 6 -0.000134432 0.000000250 0.000062249 4 6 -0.000232878 0.000052126 0.000040457 5 6 -0.000189881 0.000183032 -0.000057128 6 6 -0.000315008 0.000000221 0.000061590 7 1 0.000061290 0.000092068 0.000046682 8 1 0.000096145 0.000033091 -0.000144765 9 1 0.000016706 -0.000079301 0.000125443 10 1 0.000392018 -0.000000023 0.000064041 11 1 -0.000104311 -0.000000087 -0.000141762 12 1 0.000096088 -0.000033233 -0.000144573 13 1 0.000016339 0.000079438 0.000125424 14 1 0.000061290 -0.000092607 0.000046340 15 1 0.000102367 0.000000047 -0.000146001 16 1 0.000371601 0.000000021 0.000184244 17 6 -0.000198473 -0.000031345 -0.000120650 18 6 -0.000194788 0.000031742 -0.000120966 19 1 0.000344048 -0.000085961 0.000026202 20 1 -0.000053410 0.000068660 0.000042189 21 1 -0.000054627 -0.000068474 0.000042402 22 1 0.000343608 0.000085797 0.000024397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392018 RMS 0.000140148 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. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 410.3400476239 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 410.3400476239 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) = -313.291208574 A.U. after 8 cycles Convg = 0.9533D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17727 -10.17622 -10.17621 -10.17469 -10.17467 Alpha occ. eigenvalues -- -10.16891 -10.16874 -10.16735 -0.84738 -0.75477 Alpha occ. eigenvalues -- -0.73876 -0.69512 -0.62947 -0.59739 -0.53981 Alpha occ. eigenvalues -- -0.52239 -0.48932 -0.46353 -0.43747 -0.40774 Alpha occ. eigenvalues -- -0.39960 -0.38142 -0.37964 -0.36603 -0.33940 Alpha occ. eigenvalues -- -0.32591 -0.31451 -0.30629 -0.29727 -0.28949 Alpha occ. eigenvalues -- -0.28709 Alpha virt. eigenvalues -- 0.07645 0.10457 0.12509 0.13338 0.14526 Alpha virt. eigenvalues -- 0.14796 0.16901 0.17393 0.17863 0.18070 Alpha virt. eigenvalues -- 0.18540 0.19626 0.20575 0.21400 0.22280 Alpha virt. eigenvalues -- 0.22584 0.24219 0.25011 0.26658 0.28503 Alpha virt. eigenvalues -- 0.29461 0.31930 0.33927 0.51802 0.52760 Alpha virt. eigenvalues -- 0.53356 0.55974 0.56094 0.57066 0.61340 Alpha virt. eigenvalues -- 0.63980 0.64680 0.64686 0.65811 0.66433 Alpha virt. eigenvalues -- 0.70118 0.70176 0.71165 0.73985 0.77792 Alpha virt. eigenvalues -- 0.79476 0.79621 0.82970 0.83404 0.86718 Alpha virt. eigenvalues -- 0.86811 0.88022 0.88353 0.89743 0.91373 Alpha virt. eigenvalues -- 0.92833 0.94630 0.95435 0.95825 0.95875 Alpha virt. eigenvalues -- 0.97262 0.98148 1.00615 1.02471 1.12330 Alpha virt. eigenvalues -- 1.17345 1.22844 1.31405 1.34569 1.38095 Alpha virt. eigenvalues -- 1.46653 1.54670 1.56688 1.62425 1.65982 Alpha virt. eigenvalues -- 1.67682 1.69239 1.70458 1.74115 1.79733 Alpha virt. eigenvalues -- 1.82321 1.83203 1.87573 1.89788 1.96706 Alpha virt. eigenvalues -- 1.99136 2.00088 2.02208 2.05657 2.06590 Alpha virt. eigenvalues -- 2.06811 2.11426 2.15238 2.16177 2.20308 Alpha virt. eigenvalues -- 2.23918 2.25334 2.26708 2.32304 2.37727 Alpha virt. eigenvalues -- 2.40916 2.42962 2.43266 2.44369 2.48990 Alpha virt. eigenvalues -- 2.56755 2.63331 2.64771 2.66685 2.68547 Alpha virt. eigenvalues -- 2.70894 2.73151 2.79384 2.85429 4.14196 Alpha virt. eigenvalues -- 4.28481 4.30552 4.32143 4.54213 4.58050 Alpha virt. eigenvalues -- 4.64530 4.75773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920118 0.387927 -0.040611 -0.013161 -0.030977 0.375248 2 C 0.387927 5.026648 0.378968 -0.048217 -0.013161 -0.045382 3 C -0.040611 0.378968 5.016137 0.378969 -0.040612 -0.017125 4 C -0.013161 -0.048217 0.378969 5.026651 0.387928 -0.045382 5 C -0.030977 -0.013161 -0.040612 0.387928 4.920117 0.375253 6 C 0.375248 -0.045382 -0.017125 -0.045382 0.375253 5.108104 7 H 0.369687 -0.040856 0.005019 0.000224 0.005159 -0.036769 8 H -0.039130 0.366149 -0.039866 -0.001114 -0.001435 -0.005503 9 H -0.032195 0.363948 -0.034394 0.004686 0.000015 0.005451 10 H 0.004979 -0.033467 0.368561 -0.033467 0.004979 -0.000177 11 H -0.006216 -0.037269 0.373375 -0.037269 -0.006216 0.000178 12 H -0.001435 -0.001114 -0.039866 0.366148 -0.039130 -0.005503 13 H 0.000015 0.004686 -0.034394 0.363947 -0.032195 0.005451 14 H 0.005159 0.000224 0.005019 -0.040856 0.369687 -0.036769 15 H -0.034623 -0.005793 -0.000395 -0.005793 -0.034624 0.363467 16 H -0.033802 0.005015 0.000132 0.005015 -0.033802 0.367083 17 C -0.067945 -0.005484 -0.003078 -0.044417 0.387869 -0.077117 18 C 0.387873 -0.044417 -0.003077 -0.005484 -0.067945 -0.077117 19 H 0.001645 -0.000047 0.000057 0.004890 -0.030518 0.001005 20 H 0.003323 0.000610 -0.000940 -0.007196 -0.037327 0.005767 21 H -0.037325 -0.007195 -0.000939 0.000609 0.003323 0.005768 22 H -0.030521 0.004891 0.000056 -0.000047 0.001644 0.001005 7 8 9 10 11 12 1 C 0.369687 -0.039130 -0.032195 0.004979 -0.006216 -0.001435 2 C -0.040856 0.366149 0.363948 -0.033467 -0.037269 -0.001114 3 C 0.005019 -0.039866 -0.034394 0.368561 0.373375 -0.039866 4 C 0.000224 -0.001114 0.004686 -0.033467 -0.037269 0.366148 5 C 0.005159 -0.001435 0.000015 0.004979 -0.006216 -0.039130 6 C -0.036769 -0.005503 0.005451 -0.000177 0.000178 -0.005503 7 H 0.629461 -0.002281 -0.003669 -0.000138 -0.000086 -0.000035 8 H -0.002281 0.628177 -0.038270 -0.006219 0.005771 0.002433 9 H -0.003669 -0.038270 0.618630 -0.000741 -0.006343 -0.000112 10 H -0.000138 -0.006219 -0.000741 0.622017 -0.039051 -0.006219 11 H -0.000086 0.005771 -0.006343 -0.039051 0.606381 0.005771 12 H -0.000035 0.002433 -0.000112 -0.006219 0.005771 0.628177 13 H 0.000013 -0.000112 -0.000155 -0.000741 -0.006344 -0.038269 14 H -0.000202 -0.000035 0.000013 -0.000138 -0.000086 -0.002281 15 H 0.000287 0.005266 0.000042 -0.000128 0.000058 0.005266 16 H -0.004797 0.000061 -0.000180 0.000014 -0.000002 0.000061 17 C 0.006038 0.000102 -0.000252 -0.000039 0.003124 0.005602 18 C -0.039881 0.005602 -0.004434 -0.000039 0.003124 0.000102 19 H -0.000198 0.000010 0.000001 -0.000001 0.000018 -0.000174 20 H -0.000116 -0.000005 -0.000011 -0.000067 0.002244 0.000157 21 H 0.002089 0.000157 0.003389 -0.000067 0.002244 -0.000005 22 H -0.005774 -0.000174 -0.000079 -0.000001 0.000018 0.000010 13 14 15 16 17 18 1 C 0.000015 0.005159 -0.034623 -0.033802 -0.067945 0.387873 2 C 0.004686 0.000224 -0.005793 0.005015 -0.005484 -0.044417 3 C -0.034394 0.005019 -0.000395 0.000132 -0.003078 -0.003077 4 C 0.363947 -0.040856 -0.005793 0.005015 -0.044417 -0.005484 5 C -0.032195 0.369687 -0.034624 -0.033802 0.387869 -0.067945 6 C 0.005451 -0.036769 0.363467 0.367083 -0.077117 -0.077117 7 H 0.000013 -0.000202 0.000287 -0.004797 0.006038 -0.039881 8 H -0.000112 -0.000035 0.005266 0.000061 0.000102 0.005602 9 H -0.000155 0.000013 0.000042 -0.000180 -0.000252 -0.004434 10 H -0.000741 -0.000138 -0.000128 0.000014 -0.000039 -0.000039 11 H -0.006344 -0.000086 0.000058 -0.000002 0.003124 0.003124 12 H -0.038269 -0.002281 0.005266 0.000061 0.005602 0.000102 13 H 0.618630 -0.003669 0.000042 -0.000180 -0.004434 -0.000252 14 H -0.003669 0.629460 0.000287 -0.004797 -0.039881 0.006038 15 H 0.000042 0.000287 0.609623 -0.035758 0.006263 0.006263 16 H -0.000180 -0.004797 -0.035758 0.601966 -0.001735 -0.001735 17 C -0.004434 -0.039881 0.006263 -0.001735 5.074756 0.362336 18 C -0.000252 0.006038 0.006263 -0.001735 0.362336 5.074750 19 H -0.000079 -0.005774 -0.000129 0.001601 0.369281 -0.030485 20 H 0.003390 0.002090 -0.000195 -0.000059 0.368931 -0.032759 21 H -0.000011 -0.000116 -0.000195 -0.000059 -0.032758 0.368929 22 H 0.000001 -0.000198 -0.000129 0.001602 -0.030486 0.369281 19 20 21 22 1 C 0.001645 0.003323 -0.037325 -0.030521 2 C -0.000047 0.000610 -0.007195 0.004891 3 C 0.000057 -0.000940 -0.000939 0.000056 4 C 0.004890 -0.007196 0.000609 -0.000047 5 C -0.030518 -0.037327 0.003323 0.001644 6 C 0.001005 0.005767 0.005768 0.001005 7 H -0.000198 -0.000116 0.002089 -0.005774 8 H 0.000010 -0.000005 0.000157 -0.000174 9 H 0.000001 -0.000011 0.003389 -0.000079 10 H -0.000001 -0.000067 -0.000067 -0.000001 11 H 0.000018 0.002244 0.002244 0.000018 12 H -0.000174 0.000157 -0.000005 0.000010 13 H -0.000079 0.003390 -0.000011 0.000001 14 H -0.005774 0.002090 -0.000116 -0.000198 15 H -0.000129 -0.000195 -0.000195 -0.000129 16 H 0.001601 -0.000059 -0.000059 0.001602 17 C 0.369281 0.368931 -0.032758 -0.030486 18 C -0.030485 -0.032759 0.368929 0.369281 19 H 0.589786 -0.036420 0.003860 -0.010227 20 H -0.036420 0.602346 -0.008176 0.003860 21 H 0.003860 -0.008176 0.602343 -0.036420 22 H -0.010227 0.003860 -0.036420 0.589789 Mulliken atomic charges: 1 1 C -0.088034 2 C -0.256664 3 C -0.270997 4 C -0.256665 5 C -0.088033 6 C -0.266937 7 H 0.116824 8 H 0.120416 9 H 0.124660 10 H 0.120150 11 H 0.136577 12 H 0.120416 13 H 0.124660 14 H 0.116823 15 H 0.120897 16 H 0.134356 17 C -0.276677 18 C -0.276674 19 H 0.141898 20 H 0.130555 21 H 0.130554 22 H 0.141898 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.028789 2 C -0.011588 3 C -0.014271 4 C -0.011590 5 C 0.028790 6 C -0.011684 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 17 C -0.004224 18 C -0.004222 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.113360 2 C 0.117871 3 C 0.107845 4 C 0.117871 5 C 0.113360 6 C 0.066868 7 H -0.073638 8 H -0.062512 9 H -0.065476 10 H -0.066767 11 H -0.044058 12 H -0.062512 13 H -0.065476 14 H -0.073638 15 H -0.047870 16 H -0.050501 17 C 0.076669 18 C 0.076673 19 H -0.045571 20 H -0.043463 21 H -0.043463 22 H -0.045572 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039722 2 C -0.010117 3 C -0.002981 4 C -0.010117 5 C 0.039722 6 C -0.031503 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 17 C -0.012365 18 C -0.012362 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 847.4445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4098 Y= 0.0000 Z= -0.0053 Tot= 0.4098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1450 YY= -51.6970 ZZ= -51.4440 XY= 0.0000 XZ= 0.1307 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2837 YY= -0.2683 ZZ= -0.0153 XY= 0.0000 XZ= 0.1307 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2860 YYY= 0.0000 ZZZ= -0.8106 XYY= 1.2632 XXY= -0.0001 XXZ= 1.5478 XZZ= -0.8154 YZZ= 0.0001 YYZ= -0.2339 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -473.2618 YYYY= -407.8768 ZZZZ= -277.9008 XXXY= -0.0007 XXXZ= 0.4813 YYYX= -0.0001 YYYZ= -0.0002 ZZZX= -0.7244 ZZZY= -0.0003 XXYY= -149.5618 XXZZ= -128.0499 YYZZ= -113.7679 XXYZ= 0.0003 YYXZ= 1.9208 ZZXY= 0.0001 N-N= 4.103400476239D+02 E-N=-1.544684280713D+03 KE= 3.101465796634D+02 Exact polarizability: 80.484 0.000 77.698 -0.175 0.000 74.136 Approx polarizability: 109.227 0.000 106.594 -0.809 0.000 109.162 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323745 -0.000036396 -0.000048513 2 6 0.000146092 -0.000067911 -0.000065989 3 6 0.000313826 0.000000253 0.000049192 4 6 0.000146882 0.000067559 -0.000064939 5 6 0.000323882 0.000036445 -0.000050436 6 6 0.000069662 0.000000215 -0.000018274 7 1 -0.000075954 -0.000087265 -0.000031573 8 1 -0.000156428 0.000002939 0.000223506 9 1 0.000009535 0.000086474 -0.000090669 10 1 -0.000432808 -0.000000003 -0.000025731 11 1 0.000045375 -0.000000097 0.000056541 12 1 -0.000156487 -0.000003059 0.000223712 13 1 0.000009159 -0.000086361 -0.000090701 14 1 -0.000075933 0.000086702 -0.000031908 15 1 -0.000037453 0.000000050 0.000191234 16 1 -0.000273041 0.000000029 -0.000113849 17 6 0.000160435 -0.000173879 0.000076009 18 6 0.000164103 0.000174261 0.000075715 19 1 -0.000297924 0.000108406 -0.000056574 20 1 0.000046447 -0.000010618 -0.000074290 21 1 0.000045298 0.000010759 -0.000073990 22 1 -0.000298412 -0.000108504 -0.000058473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432808 RMS 0.000138177 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. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 410.3400476239 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 410.3400476239 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) = -313.291186408 A.U. after 8 cycles Convg = 0.3050D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17937 -10.17496 -10.17477 -10.17355 -10.17328 Alpha occ. eigenvalues -- -10.17003 -10.16939 -10.16869 -0.84780 -0.75344 Alpha occ. eigenvalues -- -0.73837 -0.69679 -0.62948 -0.59591 -0.54119 Alpha occ. eigenvalues -- -0.52227 -0.48967 -0.46365 -0.43699 -0.40675 Alpha occ. eigenvalues -- -0.39962 -0.38104 -0.37919 -0.36514 -0.33870 Alpha occ. eigenvalues -- -0.32774 -0.31609 -0.30585 -0.29811 -0.28885 Alpha occ. eigenvalues -- -0.28636 Alpha virt. eigenvalues -- 0.07616 0.10352 0.12645 0.13359 0.14425 Alpha virt. eigenvalues -- 0.15019 0.17032 0.17449 0.17741 0.18206 Alpha virt. eigenvalues -- 0.18425 0.19526 0.20474 0.21512 0.22280 Alpha virt. eigenvalues -- 0.22372 0.24312 0.25167 0.26743 0.28390 Alpha virt. eigenvalues -- 0.29502 0.31790 0.33941 0.51824 0.52917 Alpha virt. eigenvalues -- 0.53400 0.56024 0.56203 0.56828 0.61340 Alpha virt. eigenvalues -- 0.64111 0.64551 0.64675 0.65613 0.66587 Alpha virt. eigenvalues -- 0.70010 0.70239 0.71060 0.74081 0.77898 Alpha virt. eigenvalues -- 0.79383 0.79566 0.83036 0.83312 0.86577 Alpha virt. eigenvalues -- 0.86923 0.87960 0.88445 0.89653 0.91400 Alpha virt. eigenvalues -- 0.92849 0.94716 0.95400 0.95855 0.95934 Alpha virt. eigenvalues -- 0.97097 0.98354 1.00737 1.02426 1.12355 Alpha virt. eigenvalues -- 1.17431 1.22833 1.31407 1.34561 1.38045 Alpha virt. eigenvalues -- 1.46645 1.54629 1.56672 1.62511 1.66002 Alpha virt. eigenvalues -- 1.67570 1.69267 1.70504 1.74273 1.79564 Alpha virt. eigenvalues -- 1.82334 1.83079 1.87605 1.89741 1.96675 Alpha virt. eigenvalues -- 1.99196 2.00147 2.02152 2.05720 2.06502 Alpha virt. eigenvalues -- 2.06926 2.11506 2.15125 2.16096 2.20279 Alpha virt. eigenvalues -- 2.23886 2.25270 2.26739 2.32374 2.37894 Alpha virt. eigenvalues -- 2.40971 2.42922 2.43275 2.44628 2.48837 Alpha virt. eigenvalues -- 2.56712 2.63216 2.64709 2.66505 2.68595 Alpha virt. eigenvalues -- 2.71001 2.73207 2.79527 2.85271 4.14308 Alpha virt. eigenvalues -- 4.28352 4.30599 4.32117 4.54164 4.58250 Alpha virt. eigenvalues -- 4.64490 4.75669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923886 0.388056 -0.040983 -0.013140 -0.029940 0.376153 2 C 0.388056 5.027956 0.378972 -0.048053 -0.013590 -0.045106 3 C -0.040983 0.378972 5.013700 0.379255 -0.040767 -0.016974 4 C -0.013140 -0.048053 0.379255 5.018742 0.389134 -0.045602 5 C -0.029940 -0.013590 -0.040767 0.389134 4.917658 0.374279 6 C 0.376153 -0.045106 -0.016974 -0.045602 0.374279 5.109691 7 H 0.365859 -0.041517 0.005053 0.000220 0.005204 -0.037382 8 H -0.039396 0.366869 -0.038961 -0.000999 -0.001427 -0.005476 9 H -0.032965 0.362192 -0.034246 0.004678 0.000027 0.005467 10 H 0.004965 -0.033276 0.371608 -0.032482 0.004935 -0.000169 11 H -0.006461 -0.037987 0.373029 -0.037235 -0.006302 0.000190 12 H -0.001426 -0.001166 -0.039677 0.369005 -0.039172 -0.005495 13 H 0.000038 0.004651 -0.033934 0.367211 -0.032058 0.005388 14 H 0.005096 0.000234 0.004967 -0.039364 0.371709 -0.036975 15 H -0.034641 -0.005648 -0.000421 -0.005467 -0.033657 0.364912 16 H -0.034702 0.005055 0.000130 0.005020 -0.034140 0.364515 17 C -0.068514 -0.005400 -0.003399 -0.044494 0.387513 -0.076649 18 C 0.387564 -0.043985 -0.002920 -0.005472 -0.067862 -0.078589 19 H 0.001670 -0.000051 0.000069 0.004836 -0.030776 0.001036 20 H 0.003247 0.000602 -0.000864 -0.006896 -0.036321 0.005768 21 H -0.036926 -0.007312 -0.000801 0.000584 0.003200 0.005779 22 H -0.031148 0.004983 0.000066 -0.000052 0.001680 0.001076 7 8 9 10 11 12 1 C 0.365859 -0.039396 -0.032965 0.004965 -0.006461 -0.001426 2 C -0.041517 0.366869 0.362192 -0.033276 -0.037987 -0.001166 3 C 0.005053 -0.038961 -0.034246 0.371608 0.373029 -0.039677 4 C 0.000220 -0.000999 0.004678 -0.032482 -0.037235 0.369005 5 C 0.005204 -0.001427 0.000027 0.004935 -0.006302 -0.039172 6 C -0.037382 -0.005476 0.005467 -0.000169 0.000190 -0.005495 7 H 0.648599 -0.002299 -0.003731 -0.000138 -0.000093 -0.000035 8 H -0.002299 0.624347 -0.038593 -0.006125 0.005756 0.002387 9 H -0.003731 -0.038593 0.627248 -0.000746 -0.006411 -0.000110 10 H -0.000138 -0.006125 -0.000746 0.606077 -0.038100 -0.006052 11 H -0.000093 0.005756 -0.006411 -0.038100 0.608100 0.005677 12 H -0.000035 0.002387 -0.000110 -0.006052 0.005677 0.615175 13 H 0.000013 -0.000109 -0.000154 -0.000793 -0.006237 -0.036278 14 H -0.000205 -0.000035 0.000013 -0.000132 -0.000090 -0.002317 15 H 0.000313 0.005181 0.000044 -0.000126 0.000062 0.005155 16 H -0.004952 0.000065 -0.000186 0.000014 -0.000001 0.000066 17 C 0.006185 0.000110 -0.000250 -0.000039 0.003219 0.005562 18 C -0.041353 0.005620 -0.004600 -0.000046 0.003135 0.000112 19 H -0.000206 0.000010 0.000001 -0.000001 0.000018 -0.000172 20 H -0.000116 -0.000005 -0.000012 -0.000068 0.002231 0.000151 21 H 0.002208 0.000158 0.003451 -0.000070 0.002209 -0.000004 22 H -0.005960 -0.000177 -0.000087 -0.000001 0.000028 0.000011 13 14 15 16 17 18 1 C 0.000038 0.005096 -0.034641 -0.034702 -0.068514 0.387564 2 C 0.004651 0.000234 -0.005648 0.005055 -0.005400 -0.043985 3 C -0.033934 0.004967 -0.000421 0.000130 -0.003399 -0.002920 4 C 0.367211 -0.039364 -0.005467 0.005020 -0.044494 -0.005472 5 C -0.032058 0.371709 -0.033657 -0.034140 0.387513 -0.067862 6 C 0.005388 -0.036975 0.364912 0.364515 -0.076649 -0.078589 7 H 0.000013 -0.000205 0.000313 -0.004952 0.006185 -0.041353 8 H -0.000109 -0.000035 0.005181 0.000065 0.000110 0.005620 9 H -0.000154 0.000013 0.000044 -0.000186 -0.000250 -0.004600 10 H -0.000793 -0.000132 -0.000126 0.000014 -0.000039 -0.000046 11 H -0.006237 -0.000090 0.000062 -0.000001 0.003219 0.003135 12 H -0.036278 -0.002317 0.005155 0.000066 0.005562 0.000112 13 H 0.602018 -0.003641 0.000041 -0.000180 -0.004431 -0.000247 14 H -0.003641 0.620177 0.000229 -0.004786 -0.040092 0.006085 15 H 0.000041 0.000229 0.602930 -0.036173 0.006224 0.006274 16 H -0.000180 -0.004786 -0.036173 0.614810 -0.001714 -0.001752 17 C -0.004431 -0.040092 0.006224 -0.001714 5.074398 0.361977 18 C -0.000247 0.006085 0.006274 -0.001752 0.361977 5.081205 19 H -0.000077 -0.005746 -0.000132 0.001658 0.368050 -0.031310 20 H 0.003295 0.002013 -0.000191 -0.000063 0.370395 -0.032771 21 H -0.000010 -0.000115 -0.000192 -0.000066 -0.032031 0.367927 22 H 0.000001 -0.000202 -0.000131 0.001672 -0.030662 0.365390 19 20 21 22 1 C 0.001670 0.003247 -0.036926 -0.031148 2 C -0.000051 0.000602 -0.007312 0.004983 3 C 0.000069 -0.000864 -0.000801 0.000066 4 C 0.004836 -0.006896 0.000584 -0.000052 5 C -0.030776 -0.036321 0.003200 0.001680 6 C 0.001036 0.005768 0.005779 0.001076 7 H -0.000206 -0.000116 0.002208 -0.005960 8 H 0.000010 -0.000005 0.000158 -0.000177 9 H 0.000001 -0.000012 0.003451 -0.000087 10 H -0.000001 -0.000068 -0.000070 -0.000001 11 H 0.000018 0.002231 0.002209 0.000028 12 H -0.000172 0.000151 -0.000004 0.000011 13 H -0.000077 0.003295 -0.000010 0.000001 14 H -0.005746 0.002013 -0.000115 -0.000202 15 H -0.000132 -0.000191 -0.000192 -0.000131 16 H 0.001658 -0.000063 -0.000066 0.001672 17 C 0.368050 0.370395 -0.032031 -0.030662 18 C -0.031310 -0.032771 0.367927 0.365390 19 H 0.597541 -0.036381 0.003936 -0.010599 20 H -0.036381 0.593955 -0.008124 0.003927 21 H 0.003936 -0.008124 0.606125 -0.038087 22 H -0.010599 0.003927 -0.038087 0.609518 Mulliken atomic charges: 1 1 C -0.086289 2 C -0.256480 3 C -0.272902 4 C -0.259427 5 C -0.089328 6 C -0.265839 7 H 0.104332 8 H 0.123099 9 H 0.118970 10 H 0.130766 11 H 0.135263 12 H 0.128603 13 H 0.135494 14 H 0.123177 15 H 0.125415 16 H 0.125714 17 C -0.275957 18 C -0.274382 19 H 0.136627 20 H 0.136230 21 H 0.128162 22 H 0.128755 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018043 2 C -0.014411 3 C -0.006873 4 C 0.004669 5 C 0.033848 6 C -0.014710 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 17 C -0.003101 18 C -0.017466 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.116532 2 C 0.118856 3 C 0.105175 4 C 0.112739 5 C 0.112667 6 C 0.067629 7 H -0.084502 8 H -0.060798 9 H -0.070289 10 H -0.057141 11 H -0.044842 12 H -0.054924 13 H -0.055256 14 H -0.067986 15 H -0.044638 16 H -0.057737 17 C 0.077012 18 C 0.079590 19 H -0.049723 20 H -0.039213 21 H -0.046277 22 H -0.056873 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032029 2 C -0.012232 3 C 0.003193 4 C 0.002559 5 C 0.044681 6 C -0.034747 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 17 C -0.011923 18 C -0.023561 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 847.4376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0231 Y= -0.3733 Z= -0.0046 Tot= 0.3740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1478 YY= -51.6936 ZZ= -51.4352 XY= 0.0043 XZ= 0.1282 YZ= 0.0088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2778 YY= -0.2681 ZZ= -0.0097 XY= 0.0043 XZ= 0.1282 YZ= 0.0088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6644 YYY= -2.1552 ZZZ= -0.7801 XYY= 0.5274 XXY= -0.8004 XXZ= 1.5277 XZZ= -1.3828 YZZ= -0.5498 YYZ= -0.2661 XYZ= -0.0374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -472.6949 YYYY= -407.8403 ZZZZ= -277.7785 XXXY= 0.0032 XXXZ= 1.1621 YYYX= 0.2427 YYYZ= -0.1086 ZZZX= -1.0364 ZZZY= 0.0563 XXYY= -149.6072 XXZZ= -128.2744 YYZZ= -113.7109 XXYZ= 0.1791 YYXZ= 1.9147 ZZXY= -0.0833 N-N= 4.103400476239D+02 E-N=-1.544686002596D+03 KE= 3.101467120002D+02 Exact polarizability: 80.517 0.019 77.722 -0.122 -0.011 74.078 Approx polarizability: 109.268 0.027 106.628 -0.713 -0.023 109.056 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056728 -0.000371526 -0.000107247 2 6 0.000036680 -0.000281301 -0.000000315 3 6 0.000074376 -0.000144920 0.000050748 4 6 -0.000111014 -0.000154475 -0.000007411 5 6 0.000060946 -0.000138754 -0.000017195 6 6 -0.000114184 -0.000016769 0.000032977 7 1 0.000102560 0.000348548 0.000159167 8 1 -0.000076343 -0.000015700 0.000168755 9 1 -0.000023151 0.000291870 -0.000201994 10 1 -0.000001313 -0.000007866 0.000021596 11 1 -0.000028547 0.000043866 -0.000041941 12 1 0.000024577 -0.000056415 -0.000094821 13 1 0.000048079 0.000262644 0.000229640 14 1 -0.000114972 0.000317690 -0.000136776 15 1 0.000034571 -0.000034753 0.000020497 16 1 0.000037590 -0.000001329 0.000030730 17 6 0.000075581 -0.000237108 -0.000062628 18 6 -0.000095012 -0.000015901 0.000022905 19 1 -0.000142497 0.000063898 -0.000062066 20 1 0.000075362 0.000080119 0.000138878 21 1 -0.000083869 0.000027420 -0.000173622 22 1 0.000163855 0.000040763 0.000030121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371526 RMS 0.000131262 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. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 410.3400476239 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 410.3400476239 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) = -313.291186410 A.U. after 8 cycles Convg = 0.3051D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17937 -10.17496 -10.17477 -10.17355 -10.17328 Alpha occ. eigenvalues -- -10.17004 -10.16939 -10.16869 -0.84780 -0.75344 Alpha occ. eigenvalues -- -0.73837 -0.69679 -0.62948 -0.59591 -0.54119 Alpha occ. eigenvalues -- -0.52227 -0.48967 -0.46365 -0.43699 -0.40675 Alpha occ. eigenvalues -- -0.39962 -0.38104 -0.37918 -0.36514 -0.33870 Alpha occ. eigenvalues -- -0.32774 -0.31609 -0.30585 -0.29811 -0.28885 Alpha occ. eigenvalues -- -0.28636 Alpha virt. eigenvalues -- 0.07616 0.10352 0.12645 0.13359 0.14425 Alpha virt. eigenvalues -- 0.15019 0.17032 0.17449 0.17741 0.18206 Alpha virt. eigenvalues -- 0.18425 0.19526 0.20474 0.21512 0.22280 Alpha virt. eigenvalues -- 0.22372 0.24312 0.25167 0.26743 0.28390 Alpha virt. eigenvalues -- 0.29502 0.31790 0.33941 0.51824 0.52917 Alpha virt. eigenvalues -- 0.53400 0.56024 0.56203 0.56828 0.61340 Alpha virt. eigenvalues -- 0.64111 0.64550 0.64675 0.65613 0.66587 Alpha virt. eigenvalues -- 0.70010 0.70239 0.71060 0.74081 0.77898 Alpha virt. eigenvalues -- 0.79383 0.79566 0.83036 0.83312 0.86577 Alpha virt. eigenvalues -- 0.86923 0.87960 0.88445 0.89653 0.91400 Alpha virt. eigenvalues -- 0.92849 0.94716 0.95399 0.95855 0.95934 Alpha virt. eigenvalues -- 0.97097 0.98354 1.00737 1.02426 1.12355 Alpha virt. eigenvalues -- 1.17431 1.22833 1.31407 1.34561 1.38045 Alpha virt. eigenvalues -- 1.46645 1.54630 1.56672 1.62511 1.66002 Alpha virt. eigenvalues -- 1.67570 1.69267 1.70504 1.74273 1.79564 Alpha virt. eigenvalues -- 1.82334 1.83079 1.87605 1.89741 1.96675 Alpha virt. eigenvalues -- 1.99196 2.00147 2.02151 2.05721 2.06502 Alpha virt. eigenvalues -- 2.06926 2.11506 2.15124 2.16096 2.20279 Alpha virt. eigenvalues -- 2.23886 2.25270 2.26739 2.32374 2.37894 Alpha virt. eigenvalues -- 2.40971 2.42922 2.43275 2.44628 2.48837 Alpha virt. eigenvalues -- 2.56712 2.63215 2.64709 2.66505 2.68595 Alpha virt. eigenvalues -- 2.71001 2.73207 2.79527 2.85271 4.14308 Alpha virt. eigenvalues -- 4.28352 4.30599 4.32117 4.54164 4.58250 Alpha virt. eigenvalues -- 4.64490 4.75669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917660 0.389133 -0.040766 -0.013589 -0.029940 0.374274 2 C 0.389133 5.018739 0.379255 -0.048053 -0.013140 -0.045601 3 C -0.040766 0.379255 5.013700 0.378972 -0.040983 -0.016974 4 C -0.013589 -0.048053 0.378972 5.027958 0.388056 -0.045106 5 C -0.029940 -0.013140 -0.040983 0.388056 4.923884 0.376158 6 C 0.374274 -0.045601 -0.016974 -0.045106 0.376158 5.109691 7 H 0.371709 -0.039365 0.004967 0.000234 0.005096 -0.036974 8 H -0.039172 0.369005 -0.039677 -0.001166 -0.001426 -0.005495 9 H -0.032058 0.367211 -0.033934 0.004651 0.000038 0.005388 10 H 0.004935 -0.032482 0.371608 -0.033276 0.004965 -0.000169 11 H -0.006301 -0.037235 0.373029 -0.037987 -0.006461 0.000190 12 H -0.001427 -0.000999 -0.038961 0.366869 -0.039396 -0.005476 13 H 0.000027 0.004678 -0.034246 0.362191 -0.032965 0.005467 14 H 0.005204 0.000220 0.005053 -0.041516 0.365859 -0.037382 15 H -0.033657 -0.005467 -0.000421 -0.005648 -0.034642 0.364913 16 H -0.034140 0.005020 0.000130 0.005055 -0.034702 0.364515 17 C -0.067862 -0.005472 -0.002921 -0.043984 0.387560 -0.078589 18 C 0.387516 -0.044495 -0.003398 -0.005400 -0.068514 -0.076649 19 H 0.001681 -0.000052 0.000066 0.004983 -0.031146 0.001077 20 H 0.003200 0.000584 -0.000802 -0.007313 -0.036928 0.005779 21 H -0.036319 -0.006895 -0.000864 0.000601 0.003247 0.005768 22 H -0.030779 0.004836 0.000069 -0.000051 0.001669 0.001035 7 8 9 10 11 12 1 C 0.371709 -0.039172 -0.032058 0.004935 -0.006301 -0.001427 2 C -0.039365 0.369005 0.367211 -0.032482 -0.037235 -0.000999 3 C 0.004967 -0.039677 -0.033934 0.371608 0.373029 -0.038961 4 C 0.000234 -0.001166 0.004651 -0.033276 -0.037987 0.366869 5 C 0.005096 -0.001426 0.000038 0.004965 -0.006461 -0.039396 6 C -0.036974 -0.005495 0.005388 -0.000169 0.000190 -0.005476 7 H 0.620179 -0.002317 -0.003641 -0.000132 -0.000090 -0.000035 8 H -0.002317 0.615175 -0.036278 -0.006052 0.005677 0.002387 9 H -0.003641 -0.036278 0.602018 -0.000793 -0.006237 -0.000109 10 H -0.000132 -0.006052 -0.000793 0.606076 -0.038100 -0.006125 11 H -0.000090 0.005677 -0.006237 -0.038100 0.608100 0.005756 12 H -0.000035 0.002387 -0.000109 -0.006125 0.005756 0.624346 13 H 0.000013 -0.000110 -0.000154 -0.000746 -0.006411 -0.038592 14 H -0.000205 -0.000035 0.000013 -0.000138 -0.000093 -0.002299 15 H 0.000229 0.005155 0.000041 -0.000126 0.000062 0.005181 16 H -0.004786 0.000066 -0.000180 0.000014 -0.000001 0.000065 17 C 0.006085 0.000112 -0.000247 -0.000046 0.003135 0.005620 18 C -0.040092 0.005562 -0.004430 -0.000039 0.003219 0.000110 19 H -0.000202 0.000011 0.000001 -0.000001 0.000028 -0.000177 20 H -0.000115 -0.000004 -0.000010 -0.000070 0.002209 0.000158 21 H 0.002013 0.000151 0.003294 -0.000068 0.002230 -0.000005 22 H -0.005746 -0.000172 -0.000077 -0.000001 0.000018 0.000010 13 14 15 16 17 18 1 C 0.000027 0.005204 -0.033657 -0.034140 -0.067862 0.387516 2 C 0.004678 0.000220 -0.005467 0.005020 -0.005472 -0.044495 3 C -0.034246 0.005053 -0.000421 0.000130 -0.002921 -0.003398 4 C 0.362191 -0.041516 -0.005648 0.005055 -0.043984 -0.005400 5 C -0.032965 0.365859 -0.034642 -0.034702 0.387560 -0.068514 6 C 0.005467 -0.037382 0.364913 0.364515 -0.078589 -0.076649 7 H 0.000013 -0.000205 0.000229 -0.004786 0.006085 -0.040092 8 H -0.000110 -0.000035 0.005155 0.000066 0.000112 0.005562 9 H -0.000154 0.000013 0.000041 -0.000180 -0.000247 -0.004430 10 H -0.000746 -0.000138 -0.000126 0.000014 -0.000046 -0.000039 11 H -0.006411 -0.000093 0.000062 -0.000001 0.003135 0.003219 12 H -0.038592 -0.002299 0.005181 0.000065 0.005620 0.000110 13 H 0.627248 -0.003731 0.000044 -0.000186 -0.004601 -0.000250 14 H -0.003731 0.648598 0.000313 -0.004952 -0.041352 0.006184 15 H 0.000044 0.000313 0.602929 -0.036173 0.006274 0.006224 16 H -0.000186 -0.004952 -0.036173 0.614810 -0.001752 -0.001714 17 C -0.004601 -0.041352 0.006274 -0.001752 5.081210 0.361977 18 C -0.000250 0.006184 0.006224 -0.001714 0.361977 5.074393 19 H -0.000087 -0.005959 -0.000131 0.001671 0.365390 -0.030662 20 H 0.003451 0.002209 -0.000192 -0.000066 0.367929 -0.032032 21 H -0.000012 -0.000116 -0.000191 -0.000063 -0.032770 0.370394 22 H 0.000001 -0.000206 -0.000132 0.001659 -0.031311 0.368050 19 20 21 22 1 C 0.001681 0.003200 -0.036319 -0.030779 2 C -0.000052 0.000584 -0.006895 0.004836 3 C 0.000066 -0.000802 -0.000864 0.000069 4 C 0.004983 -0.007313 0.000601 -0.000051 5 C -0.031146 -0.036928 0.003247 0.001669 6 C 0.001077 0.005779 0.005768 0.001035 7 H -0.000202 -0.000115 0.002013 -0.005746 8 H 0.000011 -0.000004 0.000151 -0.000172 9 H 0.000001 -0.000010 0.003294 -0.000077 10 H -0.000001 -0.000070 -0.000068 -0.000001 11 H 0.000028 0.002209 0.002230 0.000018 12 H -0.000177 0.000158 -0.000005 0.000010 13 H -0.000087 0.003451 -0.000012 0.000001 14 H -0.005959 0.002209 -0.000116 -0.000206 15 H -0.000131 -0.000192 -0.000191 -0.000132 16 H 0.001671 -0.000066 -0.000063 0.001659 17 C 0.365390 0.367929 -0.032770 -0.031311 18 C -0.030662 -0.032032 0.370394 0.368050 19 H 0.609516 -0.038088 0.003927 -0.010599 20 H -0.038088 0.606125 -0.008124 0.003936 21 H 0.003927 -0.008124 0.593953 -0.036380 22 H -0.010599 0.003936 -0.036380 0.597546 Mulliken atomic charges: 1 1 C -0.089330 2 C -0.259426 3 C -0.272903 4 C -0.256481 5 C -0.086288 6 C -0.265839 7 H 0.123176 8 H 0.128604 9 H 0.135494 10 H 0.130767 11 H 0.135263 12 H 0.123099 13 H 0.118970 14 H 0.104332 15 H 0.125416 16 H 0.125713 17 C -0.274385 18 C -0.275954 19 H 0.128754 20 H 0.128164 21 H 0.136228 22 H 0.136626 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033847 2 C 0.004671 3 C -0.006873 4 C -0.014412 5 C 0.018044 6 C -0.014710 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 17 C -0.017467 18 C -0.003100 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.112667 2 C 0.112740 3 C 0.105175 4 C 0.118855 5 C 0.116531 6 C 0.067629 7 H -0.067986 8 H -0.054924 9 H -0.055256 10 H -0.057140 11 H -0.044842 12 H -0.060797 13 H -0.070289 14 H -0.084502 15 H -0.044638 16 H -0.057737 17 C 0.079586 18 C 0.077016 19 H -0.056873 20 H -0.046277 21 H -0.039212 22 H -0.049725 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044681 2 C 0.002559 3 C 0.003193 4 C -0.012231 5 C 0.032030 6 C -0.034747 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 17 C -0.023564 18 C -0.011921 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 847.4376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0231 Y= 0.3733 Z= -0.0046 Tot= 0.3740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1478 YY= -51.6936 ZZ= -51.4352 XY= -0.0044 XZ= 0.1282 YZ= -0.0088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2778 YY= -0.2681 ZZ= -0.0097 XY= -0.0044 XZ= 0.1282 YZ= -0.0088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6643 YYY= 2.1551 ZZZ= -0.7801 XYY= 0.5274 XXY= 0.8003 XXZ= 1.5277 XZZ= -1.3828 YZZ= 0.5500 YYZ= -0.2661 XYZ= 0.0373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -472.6949 YYYY= -407.8402 ZZZZ= -277.7784 XXXY= -0.0046 XXXZ= 1.1622 YYYX= -0.2428 YYYZ= 0.1082 ZZZX= -1.0364 ZZZY= -0.0569 XXYY= -149.6073 XXZZ= -128.2744 YYZZ= -113.7109 XXYZ= -0.1785 YYXZ= 1.9147 ZZXY= 0.0835 N-N= 4.103400476239D+02 E-N=-1.544686003046D+03 KE= 3.101467120141D+02 Exact polarizability: 80.517 -0.019 77.722 -0.122 0.011 74.078 Approx polarizability: 109.268 -0.027 106.628 -0.713 0.023 109.056 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060795 0.000138795 -0.000015274 2 6 -0.000111794 0.000154132 -0.000008464 3 6 0.000074372 0.000145424 0.000050746 4 6 0.000037457 0.000280941 0.000000751 5 6 0.000056879 0.000371581 -0.000109172 6 6 -0.000114193 0.000017205 0.000032985 7 1 -0.000114994 -0.000318240 -0.000136433 8 1 0.000024644 0.000056278 -0.000095034 9 1 0.000048440 -0.000262518 0.000229675 10 1 -0.000001296 0.000007840 0.000021600 11 1 -0.000028553 -0.000044051 -0.000041950 12 1 -0.000076392 0.000015577 0.000168939 13 1 -0.000023534 -0.000291746 -0.000202010 14 1 0.000102558 -0.000349099 0.000158832 15 1 0.000034579 0.000034850 0.000020488 16 1 0.000037600 0.000001379 0.000030734 17 6 -0.000098695 0.000016287 0.000023203 18 6 0.000079256 0.000237499 -0.000062937 19 1 0.000164350 -0.000040919 0.000031959 20 1 -0.000082704 -0.000027237 -0.000173858 21 1 0.000074159 -0.000079972 0.000139153 22 1 -0.000142934 -0.000064006 -0.000063932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371581 RMS 0.000131438 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. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 410.3400476239 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 410.3400476239 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) = -313.291183342 A.U. after 8 cycles Convg = 0.6826D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17788 -10.17787 -10.17242 -10.17230 -10.17214 Alpha occ. eigenvalues -- -10.17138 -10.17016 -10.16998 -0.84806 -0.75278 Alpha occ. eigenvalues -- -0.73867 -0.69701 -0.62901 -0.59623 -0.54071 Alpha occ. eigenvalues -- -0.52277 -0.49000 -0.46311 -0.43734 -0.40696 Alpha occ. eigenvalues -- -0.39830 -0.38087 -0.37988 -0.36530 -0.33880 Alpha occ. eigenvalues -- -0.32772 -0.31510 -0.30533 -0.29809 -0.28949 Alpha occ. eigenvalues -- -0.28698 Alpha virt. eigenvalues -- 0.07643 0.10573 0.12460 0.13331 0.14568 Alpha virt. eigenvalues -- 0.14920 0.17118 0.17411 0.17523 0.18280 Alpha virt. eigenvalues -- 0.18417 0.19521 0.20519 0.21267 0.22384 Alpha virt. eigenvalues -- 0.22483 0.24352 0.25242 0.26700 0.28437 Alpha virt. eigenvalues -- 0.29414 0.31768 0.33979 0.51872 0.52932 Alpha virt. eigenvalues -- 0.53379 0.56040 0.56255 0.56880 0.61226 Alpha virt. eigenvalues -- 0.64091 0.64583 0.64655 0.65708 0.66580 Alpha virt. eigenvalues -- 0.70052 0.70240 0.71007 0.74059 0.77883 Alpha virt. eigenvalues -- 0.79445 0.79466 0.83092 0.83352 0.86698 Alpha virt. eigenvalues -- 0.86878 0.87937 0.88460 0.89792 0.91343 Alpha virt. eigenvalues -- 0.92817 0.94669 0.95589 0.95610 0.95726 Alpha virt. eigenvalues -- 0.97271 0.98436 1.00698 1.02543 1.12309 Alpha virt. eigenvalues -- 1.17443 1.22821 1.31377 1.34551 1.38041 Alpha virt. eigenvalues -- 1.46659 1.54627 1.56629 1.62476 1.66046 Alpha virt. eigenvalues -- 1.67561 1.69218 1.70492 1.74268 1.79595 Alpha virt. eigenvalues -- 1.82385 1.83006 1.87565 1.89761 1.96700 Alpha virt. eigenvalues -- 1.99259 2.00196 2.02176 2.05788 2.06483 Alpha virt. eigenvalues -- 2.06887 2.11463 2.15072 2.16093 2.20214 Alpha virt. eigenvalues -- 2.23943 2.25267 2.26733 2.32409 2.37878 Alpha virt. eigenvalues -- 2.40964 2.42972 2.43146 2.44669 2.48922 Alpha virt. eigenvalues -- 2.56615 2.63240 2.64661 2.66569 2.68599 Alpha virt. eigenvalues -- 2.71007 2.73166 2.79525 2.85218 4.14343 Alpha virt. eigenvalues -- 4.28477 4.30616 4.31984 4.54243 4.58231 Alpha virt. eigenvalues -- 4.64412 4.75639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922291 0.388438 -0.040664 -0.013396 -0.030693 0.374678 2 C 0.388438 5.023849 0.379449 -0.048291 -0.013397 -0.045324 3 C -0.040664 0.379449 5.010554 0.379449 -0.040665 -0.017112 4 C -0.013396 -0.048291 0.379449 5.023852 0.388439 -0.045325 5 C -0.030693 -0.013397 -0.040665 0.388439 4.922289 0.374682 6 C 0.374678 -0.045324 -0.017112 -0.045325 0.374682 5.116671 7 H 0.367674 -0.040659 0.005011 0.000231 0.005177 -0.038017 8 H -0.039903 0.365594 -0.039711 -0.001094 -0.001438 -0.005713 9 H -0.032261 0.366429 -0.033506 0.004644 0.000025 0.005424 10 H 0.004960 -0.033050 0.371863 -0.033050 0.004960 -0.000149 11 H -0.006360 -0.037159 0.375092 -0.037159 -0.006360 0.000194 12 H -0.001438 -0.001094 -0.039711 0.365593 -0.039903 -0.005713 13 H 0.000025 0.004644 -0.033505 0.366429 -0.032261 0.005423 14 H 0.005177 0.000231 0.005011 -0.040658 0.367674 -0.038018 15 H -0.034145 -0.005720 -0.000399 -0.005721 -0.034145 0.361806 16 H -0.034258 0.005085 0.000121 0.005085 -0.034258 0.362788 17 C -0.067475 -0.005527 -0.003020 -0.044255 0.388128 -0.077824 18 C 0.388132 -0.044256 -0.003019 -0.005527 -0.067475 -0.077824 19 H 0.001720 -0.000048 0.000068 0.004902 -0.031398 0.001056 20 H 0.003162 0.000591 -0.000834 -0.006823 -0.036746 0.005723 21 H -0.036743 -0.006822 -0.000834 0.000590 0.003163 0.005724 22 H -0.031401 0.004903 0.000068 -0.000048 0.001719 0.001055 7 8 9 10 11 12 1 C 0.367674 -0.039903 -0.032261 0.004960 -0.006360 -0.001438 2 C -0.040659 0.365594 0.366429 -0.033050 -0.037159 -0.001094 3 C 0.005011 -0.039711 -0.033506 0.371863 0.375092 -0.039711 4 C 0.000231 -0.001094 0.004644 -0.033050 -0.037159 0.365593 5 C 0.005177 -0.001438 0.000025 0.004960 -0.006360 -0.039903 6 C -0.038017 -0.005713 0.005424 -0.000149 0.000194 -0.005713 7 H 0.640291 -0.002306 -0.003687 -0.000136 -0.000090 -0.000036 8 H -0.002306 0.630594 -0.037684 -0.006122 0.005703 0.002457 9 H -0.003687 -0.037684 0.607184 -0.000780 -0.006221 -0.000112 10 H -0.000136 -0.006122 -0.000780 0.603985 -0.037046 -0.006122 11 H -0.000090 0.005703 -0.006221 -0.037046 0.595926 0.005703 12 H -0.000036 0.002457 -0.000112 -0.006122 0.005703 0.630594 13 H 0.000013 -0.000112 -0.000150 -0.000779 -0.006221 -0.037684 14 H -0.000207 -0.000036 0.000013 -0.000136 -0.000090 -0.002306 15 H 0.000336 0.005329 0.000038 -0.000129 0.000064 0.005330 16 H -0.004927 0.000063 -0.000183 0.000014 -0.000001 0.000063 17 C 0.006156 0.000112 -0.000246 -0.000043 0.003229 0.005621 18 C -0.040401 0.005620 -0.004431 -0.000043 0.003229 0.000112 19 H -0.000208 0.000011 0.000001 -0.000001 0.000022 -0.000177 20 H -0.000115 -0.000005 -0.000010 -0.000066 0.002178 0.000160 21 H 0.002064 0.000160 0.003255 -0.000066 0.002177 -0.000005 22 H -0.005925 -0.000177 -0.000078 -0.000001 0.000022 0.000011 13 14 15 16 17 18 1 C 0.000025 0.005177 -0.034145 -0.034258 -0.067475 0.388132 2 C 0.004644 0.000231 -0.005720 0.005085 -0.005527 -0.044256 3 C -0.033505 0.005011 -0.000399 0.000121 -0.003020 -0.003019 4 C 0.366429 -0.040658 -0.005721 0.005085 -0.044255 -0.005527 5 C -0.032261 0.367674 -0.034145 -0.034258 0.388128 -0.067475 6 C 0.005423 -0.038018 0.361806 0.362788 -0.077824 -0.077824 7 H 0.000013 -0.000207 0.000336 -0.004927 0.006156 -0.040401 8 H -0.000112 -0.000036 0.005329 0.000063 0.000112 0.005620 9 H -0.000150 0.000013 0.000038 -0.000183 -0.000246 -0.004431 10 H -0.000779 -0.000136 -0.000129 0.000014 -0.000043 -0.000043 11 H -0.006221 -0.000090 0.000064 -0.000001 0.003229 0.003229 12 H -0.037684 -0.002306 0.005330 0.000063 0.005621 0.000112 13 H 0.607184 -0.003686 0.000038 -0.000183 -0.004432 -0.000246 14 H -0.003686 0.640289 0.000336 -0.004927 -0.040400 0.006156 15 H 0.000038 0.000336 0.615555 -0.037641 0.006308 0.006308 16 H -0.000183 -0.004927 -0.037641 0.622600 -0.001748 -0.001748 17 C -0.004432 -0.040400 0.006308 -0.001748 5.073426 0.362259 18 C -0.000246 0.006156 0.006308 -0.001748 0.362259 5.073420 19 H -0.000078 -0.005924 -0.000136 0.001690 0.366874 -0.031182 20 H 0.003255 0.002064 -0.000191 -0.000064 0.371716 -0.031916 21 H -0.000010 -0.000115 -0.000191 -0.000064 -0.031915 0.371714 22 H 0.000001 -0.000208 -0.000136 0.001691 -0.031183 0.366874 19 20 21 22 1 C 0.001720 0.003162 -0.036743 -0.031401 2 C -0.000048 0.000591 -0.006822 0.004903 3 C 0.000068 -0.000834 -0.000834 0.000068 4 C 0.004902 -0.006823 0.000590 -0.000048 5 C -0.031398 -0.036746 0.003163 0.001719 6 C 0.001056 0.005723 0.005724 0.001055 7 H -0.000208 -0.000115 0.002064 -0.005925 8 H 0.000011 -0.000005 0.000160 -0.000177 9 H 0.000001 -0.000010 0.003255 -0.000078 10 H -0.000001 -0.000066 -0.000066 -0.000001 11 H 0.000022 0.002178 0.002177 0.000022 12 H -0.000177 0.000160 -0.000005 0.000011 13 H -0.000078 0.003255 -0.000010 0.000001 14 H -0.005924 0.002064 -0.000115 -0.000208 15 H -0.000136 -0.000191 -0.000191 -0.000136 16 H 0.001690 -0.000064 -0.000064 0.001691 17 C 0.366874 0.371716 -0.031915 -0.031183 18 C -0.031182 -0.031916 0.371714 0.366874 19 H 0.603058 -0.036329 0.003854 -0.010554 20 H -0.036329 0.588242 -0.007907 0.003854 21 H 0.003854 -0.007907 0.588240 -0.036328 22 H -0.010554 0.003854 -0.036328 0.603063 Mulliken atomic charges: 1 1 C -0.087518 2 C -0.257867 3 C -0.273705 4 C -0.257868 5 C -0.087516 6 C -0.264206 7 H 0.109761 8 H 0.118658 9 H 0.132333 10 H 0.131939 11 H 0.143165 12 H 0.118658 13 H 0.132333 14 H 0.109761 15 H 0.117107 16 H 0.120800 17 C -0.275759 18 C -0.275756 19 H 0.132779 20 H 0.140062 21 H 0.140060 22 H 0.132778 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.022243 2 C -0.006875 3 C 0.001400 4 C -0.006877 5 C 0.022245 6 C -0.026300 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 17 C -0.002918 18 C -0.002918 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.115345 2 C 0.116551 3 C 0.102596 4 C 0.116551 5 C 0.115344 6 C 0.070579 7 H -0.079669 8 H -0.063491 9 H -0.058917 10 H -0.055255 11 H -0.038725 12 H -0.063491 13 H -0.058917 14 H -0.079669 15 H -0.051748 16 H -0.062623 17 C 0.076873 18 C 0.076877 19 H -0.052552 20 H -0.036553 21 H -0.036553 22 H -0.052554 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.035676 2 C -0.005858 3 C 0.008617 4 C -0.005858 5 C 0.035676 6 C -0.043792 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 17 C -0.012232 18 C -0.012229 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 847.4350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0238 Y= 0.0000 Z= -0.3604 Tot= 0.3612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1433 YY= -51.6824 ZZ= -51.4475 XY= 0.0000 XZ= 0.1424 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2811 YY= -0.2580 ZZ= -0.0231 XY= 0.0000 XZ= 0.1424 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6474 YYY= 0.0000 ZZZ= -2.3753 XYY= 0.4862 XXY= -0.0001 XXZ= 0.8048 XZZ= -1.3431 YZZ= 0.0001 YYZ= -0.9508 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -472.4855 YYYY= -407.7784 ZZZZ= -278.1204 XXXY= -0.0007 XXXZ= 1.3151 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -1.2411 ZZZY= -0.0003 XXYY= -149.5879 XXZZ= -128.2155 YYZZ= -113.6414 XXYZ= 0.0003 YYXZ= 2.0237 ZZXY= 0.0001 N-N= 4.103400476239D+02 E-N=-1.544686787614D+03 KE= 3.101467084399D+02 Exact polarizability: 80.570 0.000 77.707 -0.182 0.000 74.074 Approx polarizability: 109.350 0.000 106.607 -0.818 0.000 109.032 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043836 -0.000172453 -0.000192253 2 6 0.000014251 -0.000028342 -0.000263275 3 6 0.000150030 0.000000250 -0.000165703 4 6 0.000015036 0.000027984 -0.000262209 5 6 0.000043983 0.000172499 -0.000194180 6 6 -0.000134264 0.000000214 -0.000151535 7 1 0.000047724 0.000151385 0.000041165 8 1 -0.000184327 0.000068000 0.000282088 9 1 0.000077240 -0.000149133 0.000089278 10 1 0.000101475 -0.000000016 -0.000061620 11 1 -0.000185793 -0.000000086 0.000231757 12 1 -0.000184392 -0.000068119 0.000282289 13 1 0.000076871 0.000149250 0.000089246 14 1 0.000047731 -0.000151943 0.000040835 15 1 -0.000231664 0.000000056 0.000251436 16 1 0.000272408 0.000000021 0.000043702 17 6 -0.000086923 -0.000140991 -0.000154932 18 6 -0.000083236 0.000141396 -0.000155265 19 1 -0.000026571 0.000020477 -0.000086894 20 1 0.000127404 0.000127050 0.000212268 21 1 0.000126180 -0.000126912 0.000212540 22 1 -0.000026999 -0.000020590 -0.000088739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282289 RMS 0.000140451 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. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 410.3400476239 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 410.3400476239 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) = -313.291176477 A.U. after 8 cycles Convg = 0.7788D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 77.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17626 -10.17625 -10.17485 -10.17333 -10.17316 Alpha occ. eigenvalues -- -10.17204 -10.17203 -10.16601 -0.84751 -0.75403 Alpha occ. eigenvalues -- -0.73815 -0.69654 -0.62996 -0.59563 -0.54149 Alpha occ. eigenvalues -- -0.52189 -0.48928 -0.46415 -0.43657 -0.40662 Alpha occ. eigenvalues -- -0.40085 -0.38111 -0.37862 -0.36507 -0.33870 Alpha occ. eigenvalues -- -0.32754 -0.31700 -0.30583 -0.29872 -0.28829 Alpha occ. eigenvalues -- -0.28590 Alpha virt. eigenvalues -- 0.07595 0.10169 0.12843 0.13391 0.14305 Alpha virt. eigenvalues -- 0.15114 0.16982 0.17488 0.17956 0.18126 Alpha virt. eigenvalues -- 0.18411 0.19505 0.20435 0.21734 0.22185 Alpha virt. eigenvalues -- 0.22211 0.24301 0.25079 0.26787 0.28336 Alpha virt. eigenvalues -- 0.29594 0.31810 0.33894 0.51781 0.52913 Alpha virt. eigenvalues -- 0.53426 0.56005 0.56140 0.56781 0.61470 Alpha virt. eigenvalues -- 0.64099 0.64496 0.64723 0.65530 0.66592 Alpha virt. eigenvalues -- 0.69987 0.70218 0.71119 0.74111 0.77894 Alpha virt. eigenvalues -- 0.79480 0.79507 0.82976 0.83286 0.86498 Alpha virt. eigenvalues -- 0.86896 0.88103 0.88347 0.89532 0.91458 Alpha virt. eigenvalues -- 0.92877 0.94784 0.95440 0.95872 0.96086 Alpha virt. eigenvalues -- 0.96922 0.98280 1.00771 1.02303 1.12399 Alpha virt. eigenvalues -- 1.17419 1.22846 1.31437 1.34572 1.38048 Alpha virt. eigenvalues -- 1.46632 1.54643 1.56707 1.62546 1.65956 Alpha virt. eigenvalues -- 1.67579 1.69313 1.70519 1.74277 1.79539 Alpha virt. eigenvalues -- 1.82274 1.83157 1.87650 1.89714 1.96651 Alpha virt. eigenvalues -- 1.99134 2.00100 2.02128 2.05649 2.06525 Alpha virt. eigenvalues -- 2.06960 2.11548 2.15193 2.16084 2.20342 Alpha virt. eigenvalues -- 2.23832 2.25272 2.26743 2.32339 2.37910 Alpha virt. eigenvalues -- 2.40987 2.42891 2.43385 2.44578 2.48752 Alpha virt. eigenvalues -- 2.56807 2.63192 2.64762 2.66438 2.68592 Alpha virt. eigenvalues -- 2.70992 2.73255 2.79517 2.85324 4.14275 Alpha virt. eigenvalues -- 4.28230 4.30579 4.32250 4.54086 4.58264 Alpha virt. eigenvalues -- 4.64576 4.75693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919227 0.388737 -0.041088 -0.013337 -0.029177 0.375742 2 C 0.388737 5.022623 0.378950 -0.047819 -0.013338 -0.045365 3 C -0.041088 0.378950 5.016658 0.378951 -0.041089 -0.016827 4 C -0.013337 -0.047819 0.378951 5.022626 0.388737 -0.045365 5 C -0.029177 -0.013338 -0.041089 0.388737 4.919225 0.375747 6 C 0.375742 -0.045365 -0.016827 -0.045365 0.375747 5.102939 7 H 0.370110 -0.040205 0.005008 0.000223 0.005126 -0.036362 8 H -0.038664 0.370163 -0.038930 -0.001076 -0.001415 -0.005266 9 H -0.032758 0.363117 -0.034692 0.004688 0.000040 0.005431 10 H 0.004939 -0.032706 0.371362 -0.032706 0.004939 -0.000189 11 H -0.006394 -0.038070 0.370806 -0.038070 -0.006394 0.000185 12 H -0.001415 -0.001076 -0.038930 0.370163 -0.038664 -0.005266 13 H 0.000040 0.004688 -0.034692 0.363117 -0.032758 0.005431 14 H 0.005126 0.000223 0.005008 -0.040205 0.370110 -0.036363 15 H -0.034141 -0.005396 -0.000441 -0.005396 -0.034141 0.367802 16 H -0.034588 0.004989 0.000139 0.004989 -0.034588 0.366185 17 C -0.068920 -0.005346 -0.003298 -0.044214 0.386789 -0.077391 18 C 0.386793 -0.044215 -0.003297 -0.005345 -0.068919 -0.077390 19 H 0.001630 -0.000054 0.000067 0.004916 -0.030523 0.001058 20 H 0.003287 0.000595 -0.000831 -0.007391 -0.036478 0.005822 21 H -0.036475 -0.007390 -0.000831 0.000594 0.003288 0.005822 22 H -0.030526 0.004916 0.000067 -0.000054 0.001629 0.001057 7 8 9 10 11 12 1 C 0.370110 -0.038664 -0.032758 0.004939 -0.006394 -0.001415 2 C -0.040205 0.370163 0.363117 -0.032706 -0.038070 -0.001076 3 C 0.005008 -0.038930 -0.034692 0.371362 0.370806 -0.038930 4 C 0.000223 -0.001076 0.004688 -0.032706 -0.038070 0.370163 5 C 0.005126 -0.001415 0.000040 0.004939 -0.006394 -0.038664 6 C -0.036362 -0.005266 0.005431 -0.000189 0.000185 -0.005266 7 H 0.628179 -0.002309 -0.003685 -0.000134 -0.000093 -0.000034 8 H -0.002309 0.609078 -0.037167 -0.006053 0.005728 0.002319 9 H -0.003685 -0.037167 0.621878 -0.000761 -0.006428 -0.000108 10 H -0.000134 -0.006053 -0.000761 0.608163 -0.039163 -0.006053 11 H -0.000093 0.005728 -0.006428 -0.039163 0.620525 0.005728 12 H -0.000034 0.002319 -0.000108 -0.006053 0.005728 0.609078 13 H 0.000013 -0.000108 -0.000158 -0.000761 -0.006428 -0.037167 14 H -0.000203 -0.000034 0.000013 -0.000134 -0.000093 -0.002309 15 H 0.000206 0.005011 0.000046 -0.000122 0.000059 0.005011 16 H -0.004812 0.000067 -0.000183 0.000014 -0.000001 0.000067 17 C 0.006113 0.000110 -0.000251 -0.000042 0.003119 0.005562 18 C -0.041034 0.005562 -0.004602 -0.000042 0.003119 0.000110 19 H -0.000201 0.000010 0.000001 -0.000001 0.000023 -0.000172 20 H -0.000115 -0.000005 -0.000012 -0.000072 0.002263 0.000149 21 H 0.002156 0.000149 0.003492 -0.000072 0.002263 -0.000005 22 H -0.005782 -0.000172 -0.000087 -0.000001 0.000023 0.000010 13 14 15 16 17 18 1 C 0.000040 0.005126 -0.034141 -0.034588 -0.068920 0.386793 2 C 0.004688 0.000223 -0.005396 0.004989 -0.005346 -0.044215 3 C -0.034692 0.005008 -0.000441 0.000139 -0.003298 -0.003297 4 C 0.363117 -0.040205 -0.005396 0.004989 -0.044214 -0.005345 5 C -0.032758 0.370110 -0.034141 -0.034588 0.386789 -0.068919 6 C 0.005431 -0.036363 0.367802 0.366185 -0.077391 -0.077390 7 H 0.000013 -0.000203 0.000206 -0.004812 0.006113 -0.041034 8 H -0.000108 -0.000034 0.005011 0.000067 0.000110 0.005562 9 H -0.000158 0.000013 0.000046 -0.000183 -0.000251 -0.004602 10 H -0.000761 -0.000134 -0.000122 0.000014 -0.000042 -0.000042 11 H -0.006428 -0.000093 0.000059 -0.000001 0.003119 0.003119 12 H -0.037167 -0.002309 0.005011 0.000067 0.005562 0.000110 13 H 0.621877 -0.003685 0.000046 -0.000183 -0.004602 -0.000251 14 H -0.003685 0.628178 0.000206 -0.004812 -0.041034 0.006113 15 H 0.000046 0.000206 0.590599 -0.034733 0.006189 0.006189 16 H -0.000183 -0.004812 -0.034733 0.607132 -0.001712 -0.001712 17 C -0.004602 -0.041034 0.006189 -0.001712 5.082115 0.361991 18 C -0.000251 0.006113 0.006189 -0.001712 0.361991 5.082110 19 H -0.000087 -0.005781 -0.000128 0.001639 0.366624 -0.030802 20 H 0.003492 0.002156 -0.000191 -0.000066 0.366462 -0.032901 21 H -0.000012 -0.000115 -0.000191 -0.000066 -0.032900 0.366460 22 H 0.000001 -0.000201 -0.000128 0.001640 -0.030803 0.366624 19 20 21 22 1 C 0.001630 0.003287 -0.036475 -0.030526 2 C -0.000054 0.000595 -0.007390 0.004916 3 C 0.000067 -0.000831 -0.000831 0.000067 4 C 0.004916 -0.007391 0.000594 -0.000054 5 C -0.030523 -0.036478 0.003288 0.001629 6 C 0.001058 0.005822 0.005822 0.001057 7 H -0.000201 -0.000115 0.002156 -0.005782 8 H 0.000010 -0.000005 0.000149 -0.000172 9 H 0.000001 -0.000012 0.003492 -0.000087 10 H -0.000001 -0.000072 -0.000072 -0.000001 11 H 0.000023 0.002263 0.002263 0.000023 12 H -0.000172 0.000149 -0.000005 0.000010 13 H -0.000087 0.003492 -0.000012 0.000001 14 H -0.005781 0.002156 -0.000115 -0.000201 15 H -0.000128 -0.000191 -0.000191 -0.000128 16 H 0.001639 -0.000066 -0.000066 0.001640 17 C 0.366624 0.366462 -0.032900 -0.030803 18 C -0.030802 -0.032901 0.366460 0.366624 19 H 0.603931 -0.038138 0.004010 -0.010641 20 H -0.038138 0.612028 -0.008343 0.004010 21 H 0.004010 -0.008343 0.612027 -0.038138 22 H -0.010641 0.004010 -0.038138 0.603933 Mulliken atomic charges: 1 1 C -0.088148 2 C -0.258021 3 C -0.272070 4 C -0.258022 5 C -0.088147 6 C -0.267436 7 H 0.117835 8 H 0.133002 9 H 0.122184 10 H 0.129596 11 H 0.127292 12 H 0.133002 13 H 0.122185 14 H 0.117835 15 H 0.133644 16 H 0.130596 17 C -0.274563 18 C -0.274560 19 H 0.132620 20 H 0.124279 21 H 0.124277 22 H 0.132620 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029687 2 C -0.002835 3 C -0.015182 4 C -0.002836 5 C 0.029689 6 C -0.003197 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 17 C -0.017664 18 C -0.017663 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.113784 2 C 0.115037 3 C 0.107808 4 C 0.115037 5 C 0.113784 6 C 0.064742 7 H -0.072735 8 H -0.052272 9 H -0.066573 10 H -0.059032 11 H -0.051008 12 H -0.052272 13 H -0.066572 14 H -0.072734 15 H -0.037592 16 H -0.052880 17 C 0.079744 18 C 0.079749 19 H -0.054026 20 H -0.048981 21 H -0.048981 22 H -0.054027 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041049 2 C -0.003807 3 C -0.002232 4 C -0.003807 5 C 0.041050 6 C -0.025730 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 17 C -0.023263 18 C -0.023259 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 847.4395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0227 Y= 0.0000 Z= 0.3512 Tot= 0.3519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1520 YY= -51.7004 ZZ= -51.4268 XY= 0.0000 XZ= 0.1149 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2744 YY= -0.2740 ZZ= -0.0004 XY= 0.0000 XZ= 0.1149 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6837 YYY= 0.0000 ZZZ= 0.8150 XYY= 0.5694 XXY= -0.0001 XXZ= 2.2487 XZZ= -1.4215 YZZ= 0.0001 YYZ= 0.4197 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -472.9017 YYYY= -407.8510 ZZZZ= -277.4740 XXXY= -0.0007 XXXZ= 1.0107 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -0.8282 ZZZY= -0.0003 XXYY= -149.6177 XXZZ= -128.3402 YYZZ= -113.7791 XXYZ= 0.0003 YYXZ= 1.8124 ZZXY= 0.0001 N-N= 4.103400476239D+02 E-N=-1.544685202914D+03 KE= 3.101466849068D+02 Exact polarizability: 80.464 0.000 77.728 -0.064 0.000 74.086 Approx polarizability: 109.188 0.000 106.632 -0.611 0.000 109.093 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075833 -0.000042443 0.000082776 2 6 -0.000086986 -0.000098255 0.000234198 3 6 -0.000002941 0.000000254 0.000288722 4 6 -0.000086214 0.000097909 0.000235250 5 6 0.000075987 0.000042495 0.000080859 6 6 -0.000088116 0.000000221 0.000196926 7 1 -0.000064388 -0.000147253 -0.000018948 8 1 0.000129997 -0.000030326 -0.000193522 9 1 -0.000049661 0.000157031 -0.000060591 10 1 -0.000104133 -0.000000010 0.000099376 11 1 0.000127517 -0.000000099 -0.000338555 12 1 0.000129946 0.000030183 -0.000193325 13 1 -0.000050036 -0.000156897 -0.000060609 14 1 -0.000064373 0.000146709 -0.000019296 15 1 0.000294270 0.000000041 -0.000184668 16 1 -0.000192234 0.000000029 0.000030851 17 6 0.000068462 -0.000067078 0.000120539 18 6 0.000072130 0.000067450 0.000120267 19 1 0.000044171 0.000007942 0.000055553 20 1 -0.000135878 -0.000072814 -0.000264867 21 1 -0.000137021 0.000073005 -0.000264628 22 1 0.000043668 -0.000008091 0.000053694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338555 RMS 0.000128114 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= 1.8513779067D-04 Isotropic polarizability= 77.44 Bohr**3. 1 2 3 1 0.805182D+02 2 -0.473120D-04 0.777177D+02 3 -0.122594D+00 -0.649546D-05 0.740772D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.2238080443D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 7 D= 9.8138625522D-04 Max difference in off-diagonal hyperpolarizabilities= 4.7396367772D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.206677D+02 K= 2 block: 1 2 1 -0.228490D-02 2 0.100020D+02 -0.710577D-03 K= 3 block: 1 2 3 1 0.278890D+02 2 -0.443253D-03 -0.572101D+01 3 -0.310053D+02 0.309257D-02 -0.332584D+01 Full mass-weighted force constant matrix: Low frequencies --- -24.9361 -19.5788 -16.0588 -0.0009 -0.0008 0.0006 Low frequencies --- 177.9253 255.5006 329.2421 Diagonal vibrational polarizability: 0.8985789 0.6864479 0.7802829 Diagonal vibrational hyperpolarizability: -3.5803838 0.0001372 1.5466140 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 -- 177.8453 255.4997 329.2408 Red. masses -- 1.8647 1.9952 1.8079 Frc consts -- 0.0347 0.0767 0.1155 IR Inten -- 0.0009 0.0275 0.0001 Raman Activ -- 0.0705 0.0836 0.0592 Depolar (P) -- 0.7500 0.6135 0.7500 Depolar (U) -- 0.8571 0.7605 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 0.00 -0.04 0.01 0.04 -0.06 2 6 -0.02 0.03 0.09 0.02 0.06 -0.05 -0.04 -0.04 0.11 3 6 0.00 0.07 0.00 -0.16 0.00 0.16 0.00 0.01 0.00 4 6 0.02 0.03 -0.09 0.02 -0.06 -0.05 0.04 -0.04 -0.11 5 6 0.00 -0.01 0.01 0.01 0.00 -0.04 -0.01 0.04 0.06 6 6 0.00 0.00 0.00 -0.08 0.00 -0.02 0.00 0.11 0.00 7 1 0.07 -0.02 -0.05 0.02 -0.01 -0.02 0.01 0.08 -0.14 8 1 0.03 -0.07 0.14 0.08 0.28 -0.06 0.09 -0.25 0.23 9 1 -0.07 0.08 0.18 0.08 -0.04 -0.19 -0.25 0.04 0.28 10 1 0.00 0.05 0.00 -0.17 0.00 0.49 0.00 -0.03 0.00 11 1 0.00 0.15 0.00 -0.47 0.00 0.05 0.00 0.14 0.00 12 1 -0.03 -0.07 -0.14 0.08 -0.28 -0.06 -0.09 -0.25 -0.23 13 1 0.07 0.08 -0.18 0.08 0.04 -0.19 0.25 0.04 -0.28 14 1 -0.07 -0.02 0.05 0.02 0.01 -0.02 -0.01 0.08 0.14 15 1 0.00 0.02 0.00 -0.18 0.00 -0.10 0.00 0.18 0.00 16 1 0.00 -0.02 0.00 -0.13 0.00 0.10 0.00 0.09 0.00 17 6 0.12 -0.05 0.10 0.09 0.00 0.02 -0.07 -0.06 0.00 18 6 -0.12 -0.05 -0.10 0.09 0.00 0.02 0.07 -0.06 0.00 19 1 0.16 0.14 0.36 0.08 0.00 0.09 -0.10 -0.17 -0.17 20 1 0.36 -0.25 0.09 0.16 0.00 -0.01 -0.26 0.00 0.05 21 1 -0.36 -0.25 -0.09 0.16 0.00 -0.01 0.26 0.00 -0.05 22 1 -0.16 0.14 -0.36 0.08 0.00 0.09 0.10 -0.17 0.17 4 5 6 A A A Frequencies -- 359.0026 428.7066 435.7865 Red. masses -- 2.1121 1.8447 3.6916 Frc consts -- 0.1604 0.1998 0.4131 IR Inten -- 0.0486 0.1381 0.1020 Raman Activ -- 0.5574 0.2018 0.8369 Depolar (P) -- 0.3399 0.7357 0.7500 Depolar (U) -- 0.5073 0.8477 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.05 0.02 0.02 -0.06 0.19 0.06 0.00 2 6 0.09 0.07 -0.03 -0.01 0.00 0.09 0.17 -0.15 0.02 3 6 0.11 0.00 0.04 0.07 0.00 0.04 0.00 -0.11 0.00 4 6 0.09 -0.07 -0.03 -0.01 0.00 0.09 -0.17 -0.15 -0.02 5 6 0.04 -0.02 0.05 0.02 -0.02 -0.06 -0.19 0.06 0.00 6 6 -0.11 0.00 0.07 -0.17 0.00 -0.04 0.00 0.04 0.00 7 1 0.11 -0.01 0.05 0.06 -0.01 -0.04 0.07 0.09 0.03 8 1 0.00 0.24 -0.12 0.10 -0.18 0.19 0.22 -0.22 0.06 9 1 0.20 -0.02 -0.19 -0.21 0.04 0.21 0.04 -0.14 0.06 10 1 0.12 0.00 0.04 0.08 0.00 -0.13 0.00 0.13 0.00 11 1 0.10 0.00 0.04 0.23 0.00 0.09 0.00 -0.18 0.00 12 1 0.00 -0.24 -0.12 0.10 0.18 0.19 -0.22 -0.22 -0.06 13 1 0.20 0.02 -0.19 -0.21 -0.04 0.21 -0.04 -0.14 -0.06 14 1 0.11 0.01 0.05 0.06 0.01 -0.04 -0.07 0.09 -0.03 15 1 -0.29 0.00 -0.08 -0.45 0.00 -0.27 0.00 0.23 0.00 16 1 -0.20 0.00 0.30 -0.31 0.00 0.29 0.00 -0.22 0.00 17 6 -0.12 0.01 -0.04 0.06 0.00 -0.05 -0.05 0.13 0.07 18 6 -0.12 -0.01 -0.04 0.06 0.00 -0.05 0.05 0.13 -0.07 19 1 -0.09 0.00 -0.26 0.05 0.00 0.00 -0.08 0.14 0.32 20 1 -0.30 0.02 0.03 0.10 -0.01 -0.07 0.17 0.07 0.00 21 1 -0.30 -0.02 0.03 0.10 0.01 -0.07 -0.17 0.07 0.00 22 1 -0.09 0.00 -0.26 0.05 0.00 0.00 0.08 0.14 -0.32 7 8 9 A A A Frequencies -- 528.5664 721.0772 735.6681 Red. masses -- 2.1443 1.9729 4.5147 Frc consts -- 0.3530 0.6044 1.4396 IR Inten -- 0.4424 0.4386 0.0518 Raman Activ -- 0.7177 2.8198 1.1206 Depolar (P) -- 0.6680 0.0796 0.7500 Depolar (U) -- 0.8010 0.1475 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.03 0.01 -0.09 0.00 0.03 0.16 0.21 2 6 -0.04 0.12 0.02 -0.09 -0.01 0.02 0.03 -0.04 0.06 3 6 0.12 0.00 0.11 -0.07 0.00 0.04 0.00 -0.09 0.00 4 6 -0.04 -0.12 0.02 -0.09 0.01 0.02 -0.03 -0.04 -0.06 5 6 -0.06 -0.07 -0.03 0.01 0.09 0.00 -0.03 0.16 -0.21 6 6 0.01 0.00 -0.13 0.06 0.00 0.14 0.00 0.19 0.00 7 1 0.03 0.02 0.03 -0.04 -0.02 -0.11 0.09 0.25 -0.01 8 1 -0.07 0.30 -0.03 -0.10 0.29 -0.05 -0.18 0.12 -0.10 9 1 -0.03 -0.02 -0.17 0.13 -0.11 -0.17 0.13 -0.16 -0.14 10 1 0.14 0.00 -0.24 -0.05 0.00 -0.51 0.00 0.03 0.00 11 1 0.43 0.00 0.21 0.43 0.00 0.20 0.00 -0.06 0.00 12 1 -0.07 -0.30 -0.03 -0.10 -0.29 -0.05 0.18 0.12 0.10 13 1 -0.03 0.02 -0.17 0.13 0.11 -0.17 -0.13 -0.16 0.14 14 1 0.03 -0.02 0.03 -0.04 0.02 -0.11 -0.09 0.25 0.01 15 1 0.23 0.00 0.05 -0.05 0.00 0.06 0.00 -0.05 0.00 16 1 0.11 0.00 -0.38 0.02 0.00 0.24 0.00 0.05 0.00 17 6 -0.01 -0.01 0.03 0.07 0.02 -0.08 0.08 -0.17 -0.15 18 6 -0.01 0.01 0.03 0.07 -0.02 -0.08 -0.08 -0.17 0.15 19 1 -0.01 0.03 0.18 0.04 -0.06 -0.09 0.06 -0.15 0.04 20 1 0.16 -0.03 -0.03 0.02 0.01 -0.05 0.22 -0.12 -0.23 21 1 0.16 0.03 -0.03 0.02 -0.01 -0.05 -0.22 -0.12 0.23 22 1 -0.01 -0.03 0.18 0.04 0.06 -0.09 -0.06 -0.15 -0.04 10 11 12 A A A Frequencies -- 772.2782 797.8863 821.9128 Red. masses -- 1.8135 2.5957 2.0225 Frc consts -- 0.6372 0.9736 0.8050 IR Inten -- 0.2372 0.5766 0.1931 Raman Activ -- 8.6405 0.2380 10.8419 Depolar (P) -- 0.0419 0.7500 0.0544 Depolar (U) -- 0.0804 0.8571 0.1031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.05 0.07 0.09 0.06 0.06 0.08 0.01 2 6 0.06 -0.09 0.00 -0.14 0.07 -0.01 -0.04 0.12 0.01 3 6 0.06 0.00 0.06 0.00 -0.08 0.00 -0.07 0.00 -0.10 4 6 0.06 0.09 0.00 0.14 0.07 0.01 -0.04 -0.12 0.01 5 6 -0.04 0.09 -0.05 -0.07 0.09 -0.06 0.06 -0.08 0.01 6 6 0.00 0.00 0.01 0.00 -0.12 0.00 0.08 0.00 0.10 7 1 -0.05 -0.04 -0.15 0.11 0.04 0.16 0.18 0.09 -0.08 8 1 0.06 0.03 -0.02 -0.18 0.02 -0.03 -0.06 0.00 0.02 9 1 0.16 -0.12 -0.06 -0.24 0.02 -0.05 -0.07 0.18 0.10 10 1 0.06 0.00 0.07 0.00 -0.34 0.00 -0.07 0.00 -0.04 11 1 0.05 0.00 0.05 0.00 -0.07 0.00 -0.11 0.00 -0.12 12 1 0.06 -0.03 -0.02 0.18 0.02 0.03 -0.06 0.00 0.02 13 1 0.16 0.12 -0.06 0.24 0.02 0.05 -0.07 -0.18 0.10 14 1 -0.05 0.04 -0.15 -0.11 0.04 -0.16 0.18 -0.09 -0.08 15 1 -0.06 0.00 -0.04 0.00 -0.25 0.00 -0.08 0.00 -0.03 16 1 -0.02 0.00 0.06 0.00 -0.33 0.00 0.00 0.00 0.31 17 6 -0.09 0.04 -0.01 -0.11 -0.01 0.07 -0.05 0.00 -0.04 18 6 -0.09 -0.04 -0.01 0.11 -0.01 -0.07 -0.05 0.00 -0.04 19 1 -0.05 0.27 0.39 -0.18 -0.12 0.30 0.04 0.31 0.21 20 1 0.28 -0.26 -0.03 0.00 -0.11 0.07 0.26 -0.27 -0.05 21 1 0.28 0.26 -0.03 0.00 -0.11 -0.07 0.26 0.27 -0.05 22 1 -0.05 -0.27 0.39 0.18 -0.12 -0.30 0.04 -0.31 0.21 13 14 15 A A A Frequencies -- 881.4837 884.3483 886.8521 Red. masses -- 2.6671 1.4359 2.2381 Frc consts -- 1.2210 0.6616 1.0371 IR Inten -- 0.5427 0.3124 0.7846 Raman Activ -- 5.5947 0.5189 1.9563 Depolar (P) -- 0.1680 0.7500 0.2945 Depolar (U) -- 0.2876 0.8571 0.4550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.11 0.04 0.01 -0.02 -0.01 0.01 0.06 -0.11 2 6 -0.04 -0.08 -0.04 -0.02 -0.02 0.11 -0.02 -0.01 -0.05 3 6 0.15 0.00 0.09 0.00 -0.03 0.00 0.05 0.00 0.06 4 6 -0.04 0.08 -0.04 0.02 -0.02 -0.11 -0.02 0.01 -0.05 5 6 -0.05 -0.11 0.04 -0.01 -0.02 0.01 0.01 -0.06 -0.11 6 6 0.01 0.00 0.14 0.00 0.02 0.00 0.05 0.00 0.13 7 1 -0.19 0.17 0.02 0.02 -0.01 -0.04 0.04 0.19 -0.40 8 1 -0.18 -0.13 -0.12 -0.10 0.44 -0.03 0.09 -0.07 0.03 9 1 -0.20 -0.19 -0.14 0.25 -0.23 -0.24 -0.25 -0.06 -0.05 10 1 0.13 0.00 0.42 0.00 -0.14 0.00 0.05 0.00 0.04 11 1 -0.18 0.00 -0.01 0.00 0.31 0.00 0.04 0.00 0.06 12 1 -0.18 0.13 -0.12 0.10 0.44 0.03 0.09 0.07 0.03 13 1 -0.20 0.19 -0.14 -0.25 -0.23 0.24 -0.25 0.06 -0.05 14 1 -0.19 -0.17 0.02 -0.02 -0.01 0.04 0.04 -0.19 -0.40 15 1 0.06 0.00 0.19 0.00 0.16 0.00 0.02 0.00 0.10 16 1 0.03 0.00 0.09 0.00 -0.06 0.00 0.04 0.00 0.15 17 6 0.05 -0.11 -0.11 -0.01 0.02 0.06 -0.03 0.12 0.09 18 6 0.05 0.11 -0.11 0.01 0.02 -0.06 -0.03 -0.12 0.09 19 1 0.07 -0.04 -0.03 -0.01 0.00 -0.06 -0.06 0.01 -0.05 20 1 0.12 -0.18 -0.11 -0.13 0.02 0.11 -0.08 0.36 0.00 21 1 0.12 0.18 -0.11 0.13 0.02 -0.11 -0.08 -0.36 0.00 22 1 0.07 0.04 -0.03 0.01 0.00 0.06 -0.06 -0.01 -0.05 16 17 18 A A A Frequencies -- 906.8596 956.6350 979.1637 Red. masses -- 2.3762 2.0487 1.8309 Frc consts -- 1.1513 1.1046 1.0343 IR Inten -- 0.1033 0.0092 0.1849 Raman Activ -- 1.8225 0.5122 2.1739 Depolar (P) -- 0.7117 0.7500 0.7500 Depolar (U) -- 0.8316 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 -0.01 0.12 -0.06 -0.06 -0.01 -0.10 0.04 2 6 -0.03 -0.10 -0.01 -0.06 0.07 0.00 -0.04 -0.01 -0.01 3 6 -0.07 0.00 0.03 0.00 -0.09 0.00 0.00 0.04 0.00 4 6 -0.03 0.10 -0.01 0.06 0.07 0.00 0.04 -0.01 0.01 5 6 0.08 -0.09 -0.01 -0.12 -0.06 0.06 0.01 -0.10 -0.04 6 6 0.12 0.00 -0.13 0.00 0.02 0.00 0.00 0.14 0.00 7 1 -0.09 0.12 0.06 0.29 -0.08 -0.14 -0.14 -0.14 0.21 8 1 -0.03 0.09 -0.05 0.06 0.08 0.07 -0.02 0.02 0.00 9 1 0.02 -0.20 -0.16 -0.10 0.06 0.01 0.08 0.05 0.03 10 1 -0.06 0.00 -0.25 0.00 -0.44 0.00 0.00 -0.12 0.00 11 1 0.18 0.00 0.11 0.00 -0.06 0.00 0.00 0.09 0.00 12 1 -0.03 -0.09 -0.05 -0.06 0.08 -0.07 0.02 0.02 0.00 13 1 0.02 0.20 -0.16 0.10 0.06 -0.01 -0.08 0.05 -0.03 14 1 -0.09 -0.12 0.06 -0.29 -0.08 0.14 0.14 -0.14 -0.21 15 1 -0.33 0.00 -0.49 0.00 0.41 0.00 0.00 0.30 0.00 16 1 -0.10 0.00 0.42 0.00 -0.19 0.00 0.00 0.45 0.00 17 6 -0.05 -0.09 0.08 0.06 0.01 -0.10 -0.11 0.00 -0.02 18 6 -0.05 0.09 0.08 -0.06 0.01 0.10 0.11 0.00 0.02 19 1 -0.01 0.00 -0.01 0.09 0.10 -0.09 -0.15 0.01 0.34 20 1 -0.06 -0.06 0.07 0.15 0.15 -0.20 0.23 -0.02 -0.16 21 1 -0.06 0.06 0.07 -0.15 0.15 0.20 -0.23 -0.02 0.16 22 1 -0.01 0.00 -0.01 -0.09 0.10 0.09 0.15 0.01 -0.34 19 20 21 A A A Frequencies -- 997.5787 1028.2411 1046.8582 Red. masses -- 2.0319 1.6401 1.5333 Frc consts -- 1.1913 1.0217 0.9900 IR Inten -- 0.7227 1.5804 0.1258 Raman Activ -- 9.1020 4.1427 6.2558 Depolar (P) -- 0.6077 0.7284 0.7500 Depolar (U) -- 0.7560 0.8428 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.07 0.07 0.04 0.05 0.00 0.02 -0.07 2 6 -0.08 -0.03 0.03 0.00 -0.06 -0.04 -0.03 -0.06 -0.01 3 6 0.08 0.00 -0.02 -0.07 0.00 0.05 0.00 0.09 0.00 4 6 -0.08 0.03 0.03 0.00 0.06 -0.04 0.03 -0.06 0.01 5 6 0.02 0.01 0.07 0.07 -0.04 0.05 0.00 0.02 0.07 6 6 0.04 0.00 -0.11 -0.12 0.00 -0.01 0.00 -0.06 0.00 7 1 0.16 -0.09 0.13 0.09 -0.01 0.14 -0.14 0.15 -0.25 8 1 -0.37 -0.01 -0.15 0.10 -0.05 0.02 0.12 0.14 0.04 9 1 0.03 -0.11 -0.11 -0.19 -0.12 -0.07 -0.12 -0.17 -0.14 10 1 0.07 0.00 0.29 -0.06 0.00 -0.23 0.00 0.15 0.00 11 1 -0.21 0.00 -0.11 0.18 0.00 0.12 0.00 0.40 0.00 12 1 -0.37 0.01 -0.15 0.10 0.05 0.02 -0.12 0.14 -0.04 13 1 0.03 0.11 -0.11 -0.19 0.12 -0.07 0.12 -0.17 0.14 14 1 0.16 0.09 0.13 0.09 0.01 0.14 0.14 0.15 0.25 15 1 -0.13 0.00 -0.25 0.20 0.00 0.25 0.00 -0.31 0.00 16 1 -0.05 0.00 0.11 0.02 0.00 -0.36 0.00 -0.18 0.00 17 6 0.02 0.15 -0.03 0.00 0.06 -0.01 -0.04 -0.01 -0.08 18 6 0.02 -0.15 -0.03 0.00 -0.06 -0.01 0.04 -0.01 0.08 19 1 0.03 0.18 -0.02 0.13 0.37 -0.13 -0.04 0.07 0.18 20 1 0.10 0.21 -0.09 -0.01 -0.17 0.09 0.22 0.00 -0.19 21 1 0.10 -0.21 -0.09 -0.01 0.17 0.09 -0.22 0.00 0.19 22 1 0.03 -0.18 -0.02 0.13 -0.37 -0.13 0.04 0.07 -0.18 22 23 24 A A A Frequencies -- 1060.5208 1075.3384 1131.9133 Red. masses -- 2.1905 1.6450 1.0388 Frc consts -- 1.4516 1.1208 0.7841 IR Inten -- 0.6086 0.0159 0.1070 Raman Activ -- 5.1559 4.2292 1.9625 Depolar (P) -- 0.6162 0.7500 0.7500 Depolar (U) -- 0.7625 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.02 0.05 -0.02 0.03 0.01 0.02 -0.01 2 6 0.09 -0.05 0.08 -0.08 -0.07 -0.05 0.00 0.00 0.00 3 6 -0.09 0.00 -0.08 0.00 0.15 0.00 0.00 0.00 0.00 4 6 0.09 0.05 0.08 0.08 -0.07 0.05 0.00 0.00 0.00 5 6 -0.06 -0.14 0.02 -0.05 -0.02 -0.03 -0.01 0.02 0.01 6 6 -0.05 0.00 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 7 1 -0.21 0.23 -0.06 0.02 0.02 -0.03 0.20 -0.19 0.29 8 1 0.02 0.15 0.00 -0.35 -0.18 -0.19 0.03 0.04 0.01 9 1 0.37 -0.02 0.04 0.03 -0.03 -0.03 -0.34 -0.22 -0.19 10 1 -0.08 0.00 -0.16 0.00 0.34 0.00 0.00 0.35 0.00 11 1 0.04 0.00 -0.03 0.00 0.05 0.00 0.00 0.13 0.00 12 1 0.02 -0.15 0.00 0.35 -0.18 0.19 -0.03 0.04 -0.01 13 1 0.37 0.02 0.04 -0.03 -0.03 0.03 0.34 -0.22 0.19 14 1 -0.21 -0.23 -0.06 -0.02 0.02 0.03 -0.20 -0.19 -0.29 15 1 0.04 0.00 0.08 0.00 0.49 0.00 0.00 0.10 0.00 16 1 -0.02 0.00 -0.08 0.00 -0.41 0.00 0.00 0.33 0.00 17 6 0.01 0.05 -0.04 0.03 0.00 0.01 0.02 0.00 -0.01 18 6 0.01 -0.05 -0.04 -0.03 0.00 -0.01 -0.02 0.00 0.01 19 1 0.00 0.04 -0.01 0.03 -0.02 -0.08 0.02 -0.01 -0.03 20 1 0.16 0.29 -0.22 -0.06 0.03 0.04 -0.02 -0.01 0.01 21 1 0.16 -0.29 -0.22 0.06 0.03 -0.04 0.02 -0.01 -0.01 22 1 0.00 -0.04 -0.01 -0.03 -0.02 0.08 -0.02 -0.01 0.02 25 26 27 A A A Frequencies -- 1132.7065 1177.7768 1199.0619 Red. masses -- 1.5765 1.1218 1.1631 Frc consts -- 1.1917 0.9169 0.9853 IR Inten -- 1.1215 0.0016 1.5577 Raman Activ -- 2.3238 10.3368 11.4257 Depolar (P) -- 0.7242 0.7500 0.7497 Depolar (U) -- 0.8400 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.05 -0.01 0.04 -0.01 0.03 0.00 0.01 2 6 -0.03 -0.04 0.09 0.01 0.00 -0.02 0.02 -0.02 -0.03 3 6 0.01 0.00 -0.08 0.00 0.00 0.00 -0.04 0.00 0.02 4 6 -0.03 0.04 0.09 -0.01 0.00 0.02 0.02 0.02 -0.03 5 6 0.06 -0.01 -0.05 0.01 0.04 0.01 0.03 0.00 0.01 6 6 -0.10 0.00 0.01 0.00 -0.04 0.00 -0.02 0.00 0.03 7 1 0.33 0.03 -0.30 -0.33 0.01 0.30 0.27 -0.16 0.19 8 1 -0.23 0.13 -0.07 0.22 0.08 0.09 -0.01 -0.08 -0.03 9 1 0.11 -0.16 -0.12 -0.01 0.03 0.02 -0.14 -0.07 -0.05 10 1 0.00 0.00 0.10 0.00 -0.21 0.00 -0.04 0.00 -0.11 11 1 -0.13 0.00 -0.12 0.00 0.16 0.00 0.07 0.00 0.05 12 1 -0.23 -0.13 -0.07 -0.22 0.08 -0.09 -0.01 0.08 -0.03 13 1 0.11 0.16 -0.12 0.01 0.03 -0.02 -0.14 0.07 -0.05 14 1 0.33 -0.04 -0.31 0.33 0.01 -0.30 0.27 0.16 0.19 15 1 0.12 0.00 0.18 0.00 0.47 0.00 0.04 0.00 0.08 16 1 0.00 0.00 -0.24 0.00 -0.29 0.00 0.00 0.00 -0.02 17 6 0.00 -0.04 0.03 0.03 -0.01 -0.03 -0.04 -0.03 -0.02 18 6 0.00 0.04 0.03 -0.03 -0.01 0.03 -0.04 0.03 -0.02 19 1 -0.04 -0.16 0.05 0.01 -0.04 0.00 -0.15 -0.25 0.23 20 1 -0.08 -0.14 0.10 -0.05 -0.18 0.07 0.19 0.27 -0.25 21 1 -0.08 0.14 0.10 0.05 -0.18 -0.07 0.19 -0.27 -0.25 22 1 -0.04 0.16 0.05 -0.01 -0.04 0.00 -0.15 0.25 0.23 28 29 30 A A A Frequencies -- 1220.9588 1251.1663 1280.0954 Red. masses -- 1.5989 1.5062 1.1605 Frc consts -- 1.4044 1.3892 1.1205 IR Inten -- 0.6929 0.1301 0.4277 Raman Activ -- 1.6825 8.3967 23.6125 Depolar (P) -- 0.7500 0.7482 0.7500 Depolar (U) -- 0.8571 0.8559 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.06 0.03 -0.02 -0.08 -0.04 -0.01 -0.02 2 6 -0.02 -0.03 -0.07 -0.04 0.00 0.05 0.00 0.04 0.04 3 6 0.00 0.05 0.00 0.05 0.00 -0.07 0.00 -0.05 0.00 4 6 0.02 -0.03 0.07 -0.04 0.00 0.05 0.00 0.04 -0.04 5 6 -0.05 -0.03 -0.06 0.03 0.02 -0.08 0.04 -0.01 0.02 6 6 0.00 0.05 0.00 -0.01 0.00 0.06 0.00 -0.02 0.00 7 1 -0.05 0.04 0.00 -0.15 -0.15 0.33 -0.19 0.05 -0.01 8 1 0.25 0.03 0.08 0.13 0.23 0.10 -0.01 0.08 0.03 9 1 -0.10 -0.01 -0.01 -0.03 -0.11 -0.11 -0.07 -0.02 -0.02 10 1 0.00 -0.36 0.00 0.04 0.00 0.11 0.00 0.36 0.00 11 1 0.00 0.40 0.00 -0.14 0.00 -0.14 0.00 -0.30 0.00 12 1 -0.25 0.03 -0.08 0.13 -0.23 0.10 0.01 0.08 -0.03 13 1 0.10 -0.01 0.01 -0.03 0.11 -0.11 0.07 -0.02 0.02 14 1 0.05 0.04 0.00 -0.15 0.15 0.33 0.19 0.05 0.01 15 1 0.00 -0.27 0.00 0.05 0.00 0.11 0.00 0.19 0.00 16 1 0.00 0.14 0.00 0.02 0.00 -0.01 0.00 -0.19 0.00 17 6 0.07 0.00 0.07 -0.03 -0.05 0.04 0.02 -0.01 0.03 18 6 -0.07 0.00 -0.07 -0.03 0.05 0.04 -0.02 -0.01 -0.03 19 1 -0.02 -0.28 -0.04 0.12 0.28 -0.16 -0.10 -0.32 0.13 20 1 -0.06 0.34 -0.02 0.09 0.21 -0.13 0.11 0.35 -0.17 21 1 0.06 0.34 0.02 0.09 -0.21 -0.13 -0.11 0.35 0.17 22 1 0.02 -0.28 0.04 0.12 -0.28 -0.16 0.10 -0.32 -0.13 31 32 33 A A A Frequencies -- 1298.4221 1300.9659 1325.0185 Red. masses -- 1.3060 1.6373 1.3253 Frc consts -- 1.2973 1.6328 1.3709 IR Inten -- 1.3963 0.0759 0.0394 Raman Activ -- 10.4120 2.0121 0.3025 Depolar (P) -- 0.7335 0.7500 0.7500 Depolar (U) -- 0.8463 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.04 0.08 -0.10 0.02 0.01 -0.05 2 6 -0.02 0.00 -0.03 -0.01 -0.05 0.02 -0.01 0.00 0.01 3 6 0.00 0.00 0.09 0.00 0.06 0.00 0.00 0.01 0.00 4 6 -0.02 0.00 -0.03 0.01 -0.05 -0.02 0.01 0.00 -0.01 5 6 0.04 0.02 -0.02 -0.04 0.08 0.10 -0.02 0.01 0.05 6 6 -0.04 0.00 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 7 1 -0.02 0.04 -0.10 0.01 -0.06 0.22 -0.11 -0.12 0.35 8 1 -0.29 -0.23 -0.15 -0.24 -0.07 -0.12 -0.01 0.02 0.00 9 1 0.31 0.22 0.18 0.33 0.08 0.08 0.04 0.01 0.01 10 1 0.00 0.00 -0.02 0.00 -0.29 0.00 0.00 0.03 0.00 11 1 0.09 0.00 0.12 0.00 -0.06 0.00 0.00 -0.10 0.00 12 1 -0.29 0.23 -0.15 0.24 -0.07 0.12 0.01 0.02 0.00 13 1 0.31 -0.22 0.18 -0.33 0.08 -0.08 -0.04 0.01 -0.01 14 1 -0.02 -0.04 -0.10 -0.01 -0.06 -0.22 0.11 -0.12 -0.35 15 1 0.03 0.00 0.06 0.00 -0.06 0.00 0.00 -0.35 0.00 16 1 0.00 0.00 -0.09 0.00 0.45 0.00 0.00 -0.34 0.00 17 6 -0.02 -0.06 0.03 0.04 -0.01 -0.03 -0.03 -0.06 0.04 18 6 -0.02 0.06 0.03 -0.04 -0.01 0.03 0.03 -0.06 -0.04 19 1 0.10 0.20 -0.12 -0.04 -0.20 0.10 0.13 0.30 -0.20 20 1 0.09 0.18 -0.13 0.03 0.13 -0.09 0.10 0.20 -0.13 21 1 0.09 -0.18 -0.13 -0.03 0.13 0.08 -0.10 0.20 0.13 22 1 0.10 -0.20 -0.12 0.04 -0.20 -0.10 -0.13 0.30 0.20 34 35 36 A A A Frequencies -- 1347.6691 1363.0872 1365.8978 Red. masses -- 1.4483 1.7401 1.3567 Frc consts -- 1.5498 1.9049 1.4913 IR Inten -- 0.0133 0.7061 0.0785 Raman Activ -- 0.4463 3.4687 4.9680 Depolar (P) -- 0.7500 0.7034 0.7500 Depolar (U) -- 0.8571 0.8259 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.13 -0.01 0.03 -0.10 0.04 -0.01 2 6 -0.06 -0.02 -0.01 -0.09 -0.01 -0.03 0.02 -0.01 -0.03 3 6 0.00 -0.03 0.00 0.06 0.00 0.01 0.00 -0.07 0.00 4 6 0.06 -0.02 0.01 -0.09 0.01 -0.03 -0.02 -0.01 0.03 5 6 -0.02 -0.02 0.03 0.13 0.01 0.03 0.10 0.04 0.01 6 6 0.00 0.11 0.00 -0.06 0.00 -0.02 0.00 0.01 0.00 7 1 0.11 -0.13 0.14 -0.40 0.19 0.02 0.37 -0.14 0.02 8 1 0.14 0.11 0.09 0.18 0.13 0.11 0.00 -0.11 -0.03 9 1 0.18 0.08 0.06 0.15 0.14 0.09 0.15 0.11 0.09 10 1 0.00 0.33 0.00 0.05 0.00 0.07 0.00 0.03 0.00 11 1 0.00 -0.13 0.00 -0.09 0.00 -0.05 0.00 0.59 0.00 12 1 -0.14 0.11 -0.09 0.18 -0.13 0.11 0.00 -0.11 0.03 13 1 -0.18 0.08 -0.06 0.15 -0.14 0.09 -0.15 0.11 -0.09 14 1 -0.11 -0.13 -0.13 -0.40 -0.19 0.02 -0.37 -0.14 -0.02 15 1 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 0.14 0.00 16 1 0.00 -0.26 0.00 -0.02 0.00 -0.11 0.00 -0.29 0.00 17 6 0.04 0.06 -0.05 -0.02 0.04 -0.03 -0.02 -0.01 0.01 18 6 -0.04 0.06 0.05 -0.02 -0.04 -0.03 0.02 -0.01 -0.01 19 1 -0.09 -0.26 0.13 -0.15 -0.23 0.24 -0.04 -0.04 0.08 20 1 -0.10 -0.23 0.13 0.03 0.00 -0.03 0.06 0.14 -0.09 21 1 0.10 -0.23 -0.13 0.03 0.00 -0.03 -0.07 0.14 0.09 22 1 0.09 -0.26 -0.13 -0.15 0.23 0.24 0.04 -0.04 -0.09 37 38 39 A A A Frequencies -- 1375.2313 1390.4175 1404.7218 Red. masses -- 1.5128 1.4271 1.4094 Frc consts -- 1.6857 1.6255 1.6386 IR Inten -- 0.5398 0.2957 2.6714 Raman Activ -- 0.8091 1.1189 1.4192 Depolar (P) -- 0.6653 0.7500 0.7349 Depolar (U) -- 0.7990 0.8571 0.8472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.11 -0.03 -0.03 -0.03 -0.05 0.05 -0.01 2 6 -0.02 0.00 -0.02 0.09 0.04 0.03 -0.07 -0.06 -0.05 3 6 0.02 0.00 -0.03 0.00 0.05 0.00 0.03 0.00 0.02 4 6 -0.02 0.00 -0.02 -0.09 0.04 -0.03 -0.07 0.06 -0.05 5 6 -0.02 0.05 0.11 0.03 -0.03 0.03 -0.05 -0.05 -0.01 6 6 -0.01 0.00 -0.05 0.00 0.08 0.00 0.02 0.00 0.01 7 1 0.14 0.14 -0.42 -0.04 -0.08 0.06 0.38 -0.15 0.11 8 1 0.28 0.13 0.14 -0.25 -0.21 -0.14 0.28 0.10 0.13 9 1 -0.12 -0.05 -0.04 -0.23 -0.18 -0.16 0.35 0.17 0.14 10 1 0.02 0.00 0.04 0.00 -0.45 0.00 0.04 0.00 0.08 11 1 -0.04 0.00 -0.05 0.00 0.05 0.00 0.01 0.00 0.02 12 1 0.28 -0.13 0.14 0.25 -0.21 0.14 0.28 -0.10 0.13 13 1 -0.12 0.05 -0.04 0.23 -0.18 0.16 0.35 -0.17 0.14 14 1 0.14 -0.14 -0.42 0.04 -0.08 -0.06 0.38 0.15 0.11 15 1 -0.03 0.00 -0.08 0.00 -0.19 0.00 0.03 0.00 0.04 16 1 -0.02 0.00 -0.05 0.00 -0.34 0.00 -0.02 0.00 0.11 17 6 -0.01 -0.07 0.01 0.02 0.03 -0.03 0.01 0.01 0.00 18 6 -0.01 0.07 0.01 -0.02 0.03 0.03 0.01 -0.01 0.00 19 1 0.08 0.13 -0.11 -0.08 -0.19 0.10 0.00 -0.03 -0.06 20 1 0.14 0.19 -0.17 -0.01 -0.08 0.03 0.00 -0.07 0.04 21 1 0.14 -0.19 -0.17 0.01 -0.08 -0.03 0.00 0.07 0.04 22 1 0.08 -0.13 -0.11 0.08 -0.19 -0.10 0.00 0.03 -0.06 40 41 42 A A A Frequencies -- 1411.0349 1512.7292 1513.7813 Red. masses -- 1.4715 1.0837 1.0859 Frc consts -- 1.7261 1.4611 1.4661 IR Inten -- 1.2897 0.0608 0.2197 Raman Activ -- 0.7419 27.1102 28.3616 Depolar (P) -- 0.7500 0.7500 0.7483 Depolar (U) -- 0.8571 0.8571 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 2 6 0.01 0.06 0.00 0.02 -0.03 -0.01 -0.01 0.03 0.01 3 6 0.00 -0.15 0.00 0.00 -0.01 0.00 0.01 0.00 0.03 4 6 -0.01 0.06 0.00 -0.02 -0.03 0.01 -0.01 -0.03 0.01 5 6 -0.07 -0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 7 1 -0.33 0.10 0.02 0.01 -0.01 0.01 0.00 0.01 -0.02 8 1 -0.22 -0.17 -0.09 -0.12 0.27 -0.14 0.08 -0.27 0.11 9 1 0.04 0.09 0.03 -0.18 0.13 0.24 0.16 -0.12 -0.23 10 1 0.00 0.34 0.00 0.00 -0.01 0.00 0.01 0.00 -0.30 11 1 0.00 0.60 0.00 0.00 0.05 0.00 -0.29 0.00 -0.09 12 1 0.22 -0.17 0.09 0.12 0.27 0.14 0.08 0.27 0.11 13 1 -0.04 0.09 -0.03 0.18 0.13 -0.24 0.16 0.12 -0.23 14 1 0.33 0.10 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 15 1 0.00 -0.14 0.00 0.00 -0.02 0.00 0.34 0.00 0.25 16 1 0.00 0.15 0.00 0.00 0.01 0.00 -0.17 0.00 0.40 17 6 0.02 0.00 -0.01 -0.02 0.03 0.02 0.01 -0.01 -0.01 18 6 -0.02 0.00 0.01 0.02 0.03 -0.02 0.01 0.01 -0.01 19 1 0.02 0.01 -0.02 -0.05 -0.20 -0.31 0.02 0.08 0.11 20 1 -0.04 -0.05 0.04 0.33 -0.18 -0.04 -0.12 0.06 0.02 21 1 0.04 -0.05 -0.04 -0.33 -0.18 0.04 -0.12 -0.06 0.02 22 1 -0.02 0.01 0.02 0.05 -0.20 0.31 0.02 -0.08 0.11 43 44 45 A A A Frequencies -- 1520.8398 1527.2530 1529.2306 Red. masses -- 1.0855 1.0865 1.1034 Frc consts -- 1.4793 1.4932 1.5204 IR Inten -- 1.9665 7.4949 5.1688 Raman Activ -- 2.4078 0.7754 7.5381 Depolar (P) -- 0.7500 0.5492 0.7464 Depolar (U) -- 0.8571 0.7090 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 2 6 -0.03 0.03 0.01 0.02 -0.02 -0.01 -0.01 0.03 0.01 3 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.05 4 6 0.03 0.03 -0.01 0.02 0.02 -0.01 -0.01 -0.03 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.02 7 1 0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 0.01 0.00 8 1 0.13 -0.31 0.16 -0.07 0.22 -0.10 0.06 -0.21 0.08 9 1 0.22 -0.13 -0.27 -0.15 0.10 0.18 0.10 -0.09 -0.18 10 1 0.00 0.01 0.00 -0.02 0.00 0.31 -0.04 0.00 0.45 11 1 0.00 0.00 0.00 0.31 0.00 0.09 0.44 0.00 0.13 12 1 -0.13 -0.31 -0.16 -0.07 -0.22 -0.10 0.06 0.21 0.08 13 1 -0.22 -0.13 0.27 -0.15 -0.10 0.18 0.10 0.09 -0.18 14 1 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.00 15 1 0.00 0.03 0.00 0.36 0.00 0.26 0.14 0.00 0.10 16 1 0.00 0.03 0.00 -0.18 0.00 0.41 -0.07 0.00 0.15 17 6 -0.02 0.02 0.03 0.01 -0.02 -0.01 -0.02 0.02 0.02 18 6 0.02 0.02 -0.03 0.01 0.02 -0.01 -0.02 -0.02 0.02 19 1 -0.04 -0.16 -0.29 0.03 0.11 0.16 -0.04 -0.15 -0.23 20 1 0.30 -0.14 -0.05 -0.17 0.10 0.02 0.24 -0.13 -0.03 21 1 -0.30 -0.14 0.05 -0.17 -0.10 0.02 0.24 0.13 -0.03 22 1 0.04 -0.16 0.29 0.03 -0.11 0.16 -0.04 0.15 -0.23 46 47 48 A A A Frequencies -- 1549.2051 3024.1338 3024.8040 Red. masses -- 1.0957 1.0612 1.0628 Frc consts -- 1.5493 5.7183 5.7291 IR Inten -- 0.7776 32.1741 25.1117 Raman Activ -- 5.3921 34.4620 94.2932 Depolar (P) -- 0.1659 0.7500 0.1681 Depolar (U) -- 0.2846 0.8571 0.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.02 0.02 0.00 0.03 -0.03 -0.02 0.03 -0.03 -0.02 3 6 -0.02 0.00 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 4 6 -0.02 -0.02 0.00 -0.03 -0.03 0.02 0.03 0.03 -0.02 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.02 0.01 0.01 -0.03 -0.10 -0.04 -0.03 -0.10 -0.04 8 1 0.08 -0.17 0.09 -0.29 0.08 0.49 -0.28 0.08 0.48 9 1 0.13 -0.07 -0.15 -0.06 0.30 -0.24 -0.05 0.29 -0.23 10 1 -0.03 0.00 0.31 0.00 -0.01 0.00 0.20 0.00 0.01 11 1 0.31 0.00 0.09 0.00 0.00 0.00 0.01 0.00 -0.04 12 1 0.08 0.17 0.09 0.29 0.08 -0.49 -0.28 -0.08 0.48 13 1 0.13 0.07 -0.15 0.06 0.30 0.24 -0.05 -0.29 -0.23 14 1 0.02 -0.01 0.01 0.03 -0.10 0.04 -0.03 0.10 -0.04 15 1 -0.23 0.00 -0.16 0.00 0.00 0.00 0.07 0.00 -0.08 16 1 0.12 0.00 -0.26 0.00 0.00 0.00 -0.05 0.00 -0.01 17 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 0.16 0.30 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.30 0.15 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.30 -0.15 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.04 -0.16 0.30 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 3036.9704 3038.7300 3047.9488 Red. masses -- 1.0645 1.0678 1.0633 Frc consts -- 5.7845 5.8094 5.8197 IR Inten -- 28.0813 1.8935 2.9261 Raman Activ -- 20.5783 136.5110 38.6734 Depolar (P) -- 0.4874 0.3295 0.7500 Depolar (U) -- 0.6554 0.4957 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.01 2 6 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 3 6 0.01 0.00 0.03 -0.01 0.00 -0.06 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 -0.02 0.01 6 6 0.03 0.00 0.05 0.02 0.00 0.03 0.00 0.00 0.00 7 1 0.06 0.17 0.08 0.03 0.10 0.05 0.08 0.22 0.10 8 1 -0.04 0.02 0.07 0.09 -0.03 -0.14 -0.01 0.00 0.02 9 1 0.03 -0.11 0.09 -0.03 0.13 -0.10 0.00 0.03 -0.02 10 1 -0.19 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 11 1 0.12 0.00 -0.33 -0.24 0.00 0.68 0.00 0.00 0.00 12 1 -0.04 -0.02 0.07 0.09 0.03 -0.14 0.01 0.00 -0.02 13 1 0.03 0.11 0.09 -0.03 -0.13 -0.10 0.00 0.03 0.02 14 1 0.06 -0.17 0.08 0.03 -0.10 0.05 -0.08 0.21 -0.09 15 1 0.32 0.00 -0.36 0.16 0.00 -0.18 0.00 0.00 0.00 16 1 -0.64 0.00 -0.23 -0.34 0.00 -0.12 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.02 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.48 -0.17 0.07 20 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.16 -0.15 -0.35 21 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.16 -0.15 0.35 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.48 -0.17 -0.07 52 53 54 A A A Frequencies -- 3056.1857 3060.3702 3061.7765 Red. masses -- 1.0682 1.0991 1.0909 Frc consts -- 5.8784 6.0649 6.0255 IR Inten -- 64.9837 2.2869 75.8344 Raman Activ -- 48.0718 85.3716 36.4529 Depolar (P) -- 0.6617 0.7500 0.5186 Depolar (U) -- 0.7964 0.8571 0.6830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.01 0.02 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.05 0.00 0.03 -0.04 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 4 6 0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 -0.03 -0.04 5 6 -0.01 0.03 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.12 0.34 0.15 -0.10 -0.29 -0.13 0.04 0.11 0.05 8 1 -0.03 0.01 0.05 0.20 -0.06 -0.32 -0.13 0.04 0.20 9 1 0.00 0.02 -0.02 -0.08 0.37 -0.27 0.08 -0.37 0.28 10 1 0.08 0.00 0.00 0.00 0.00 0.00 0.56 0.00 0.01 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.07 12 1 -0.03 -0.01 0.05 -0.20 -0.06 0.32 -0.13 -0.04 0.20 13 1 0.00 -0.02 -0.02 0.08 0.36 0.27 0.08 0.37 0.28 14 1 0.12 -0.34 0.15 0.10 -0.29 0.13 0.04 -0.11 0.05 15 1 -0.07 0.00 0.08 0.00 0.00 0.00 0.01 0.00 -0.02 16 1 0.13 0.00 0.05 0.00 0.00 0.00 0.15 0.00 0.06 17 6 0.02 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 18 6 0.02 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 19 1 -0.40 0.14 -0.06 0.01 0.00 0.00 0.08 -0.03 0.01 20 1 0.14 0.14 0.32 -0.06 -0.06 -0.14 -0.05 -0.05 -0.11 21 1 0.14 -0.14 0.31 0.06 -0.06 0.14 -0.05 0.05 -0.11 22 1 -0.40 -0.14 -0.06 -0.01 0.00 0.00 0.08 0.03 0.01 55 56 57 A A A Frequencies -- 3065.3318 3073.9683 3078.1914 Red. masses -- 1.0865 1.0799 1.1039 Frc consts -- 6.0153 6.0120 6.1629 IR Inten -- 153.2627 5.6514 12.4420 Raman Activ -- 8.4052 414.9199 72.9793 Depolar (P) -- 0.7500 0.0274 0.7003 Depolar (U) -- 0.8571 0.0532 0.8237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.04 -0.02 0.00 -0.01 0.00 2 6 0.00 -0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 0.02 3 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.03 4 6 0.00 -0.02 -0.03 0.00 0.01 0.01 -0.01 0.01 0.02 5 6 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 0.01 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 0.00 -0.02 7 1 0.17 0.47 0.21 0.15 0.43 0.20 0.02 0.06 0.03 8 1 0.07 -0.02 -0.11 -0.02 0.00 0.03 0.08 -0.03 -0.14 9 1 -0.06 0.28 -0.21 -0.03 0.14 -0.11 -0.03 0.12 -0.09 10 1 0.00 0.00 0.00 -0.24 0.00 -0.01 0.52 0.00 0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.14 0.00 -0.42 12 1 -0.07 -0.02 0.11 -0.02 0.00 0.03 0.08 0.03 -0.14 13 1 0.06 0.28 0.21 -0.03 -0.14 -0.11 -0.03 -0.12 -0.09 14 1 -0.17 0.47 -0.21 0.15 -0.43 0.20 0.02 -0.06 0.03 15 1 0.00 0.00 0.00 -0.06 0.00 0.07 -0.33 0.00 0.41 16 1 0.00 0.00 0.00 0.22 0.00 0.08 -0.31 0.00 -0.13 17 6 0.00 -0.01 -0.02 -0.01 0.02 0.02 -0.01 0.00 0.00 18 6 0.00 -0.01 0.02 -0.01 -0.02 0.02 -0.01 0.00 0.00 19 1 -0.10 0.03 -0.01 0.21 -0.07 0.03 0.11 -0.04 0.01 20 1 0.08 0.08 0.20 -0.12 -0.12 -0.28 0.00 0.00 0.00 21 1 -0.08 0.08 -0.20 -0.12 0.12 -0.28 0.00 0.00 0.00 22 1 0.10 0.03 0.01 0.21 0.07 0.03 0.11 0.04 0.01 58 59 60 A A A Frequencies -- 3080.5559 3083.6626 3102.8734 Red. masses -- 1.1059 1.1037 1.1055 Frc consts -- 6.1833 6.1835 6.2708 IR Inten -- 2.0637 114.4350 71.4725 Raman Activ -- 69.5908 59.1656 98.9512 Depolar (P) -- 0.7500 0.6525 0.6651 Depolar (U) -- 0.8571 0.7897 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.00 -0.03 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.07 0.00 -0.03 0.00 0.00 0.00 7 1 -0.05 -0.13 -0.06 0.00 0.00 0.00 -0.03 -0.07 -0.03 8 1 0.02 0.00 -0.03 -0.12 0.04 0.19 0.02 -0.01 -0.04 9 1 -0.01 0.02 -0.02 0.02 -0.12 0.09 -0.01 0.02 -0.02 10 1 0.00 0.00 0.00 -0.36 0.00 -0.02 0.07 0.00 0.00 11 1 0.00 0.00 0.00 -0.11 0.00 0.35 0.03 0.00 -0.09 12 1 -0.02 0.00 0.03 -0.12 -0.04 0.19 0.02 0.01 -0.04 13 1 0.01 0.02 0.02 0.02 0.12 0.09 -0.01 -0.02 -0.02 14 1 0.05 -0.13 0.06 0.00 0.00 0.00 -0.03 0.07 -0.03 15 1 0.00 0.00 0.00 -0.40 0.00 0.50 -0.01 0.00 0.01 16 1 0.00 0.00 0.00 -0.38 0.00 -0.15 -0.05 0.00 -0.02 17 6 -0.05 0.00 -0.04 0.00 0.00 0.00 0.05 0.00 0.04 18 6 0.05 0.00 0.04 0.00 0.00 0.00 0.05 0.00 0.04 19 1 0.44 -0.16 0.05 -0.03 0.01 0.00 -0.46 0.17 -0.05 20 1 0.17 0.19 0.43 -0.01 -0.01 -0.02 -0.17 -0.19 -0.41 21 1 -0.17 0.19 -0.43 -0.01 0.01 -0.02 -0.17 0.19 -0.41 22 1 -0.44 -0.16 -0.05 -0.03 -0.01 0.00 -0.46 -0.17 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 110.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 665.37500 751.01316 917.92327 X 1.00000 0.00000 -0.00092 Y 0.00000 1.00000 0.00000 Z 0.00092 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13017 0.11533 0.09436 Rotational constants (GHZ): 2.71237 2.40308 1.96611 Zero-point vibrational energy 544492.5 (Joules/Mol) 130.13683 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 255.88 367.61 473.70 516.52 616.81 (Kelvin) 627.00 760.49 1037.47 1058.46 1111.13 1147.98 1182.55 1268.26 1272.38 1275.98 1304.77 1376.38 1408.80 1435.29 1479.41 1506.19 1525.85 1547.17 1628.57 1629.71 1694.56 1725.18 1756.69 1800.15 1841.77 1868.14 1871.80 1906.40 1938.99 1961.18 1965.22 1978.65 2000.50 2021.08 2030.16 2176.48 2177.99 2188.15 2197.37 2200.22 2228.96 4351.05 4352.01 4369.52 4372.05 4385.31 4397.16 4403.18 4405.21 4410.32 4422.75 4428.83 4432.23 4436.70 4464.34 Zero-point correction= 0.207386 (Hartree/Particle) Thermal correction to Energy= 0.213936 Thermal correction to Enthalpy= 0.214880 Thermal correction to Gibbs Free Energy= 0.177202 Sum of electronic and zero-point Energies= -313.083661 Sum of electronic and thermal Energies= -313.077112 Sum of electronic and thermal Enthalpies= -313.076168 Sum of electronic and thermal Free Energies= -313.113846 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 134.247 27.919 79.300 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.005 Rotational 0.889 2.981 27.619 Vibrational 132.469 21.958 11.676 Vibration 1 0.628 1.870 2.351 Vibration 2 0.666 1.754 1.692 Vibration 3 0.712 1.617 1.264 Vibration 4 0.734 1.557 1.126 Vibration 5 0.790 1.408 0.863 Vibration 6 0.796 1.392 0.840 Vibration 7 0.884 1.187 0.590 Q Log10(Q) Ln(Q) Total Bot 0.311060D-81 -81.507156 -187.677162 Total V=0 0.765054D+14 13.883692 31.968383 Vib (Bot) 0.282517D-94 -94.548955 -217.707015 Vib (Bot) 1 0.113019D+01 0.053152 0.122387 Vib (Bot) 2 0.761874D+00 -0.118117 -0.271974 Vib (Bot) 3 0.567771D+00 -0.245827 -0.566037 Vib (Bot) 4 0.510894D+00 -0.291669 -0.671593 Vib (Bot) 5 0.406839D+00 -0.390578 -0.899339 Vib (Bot) 6 0.398015D+00 -0.400101 -0.921266 Vib (Bot) 7 0.302975D+00 -0.518593 -1.194105 Vib (V=0) 0.694853D+01 0.841893 1.938530 Vib (V=0) 1 0.173585D+01 0.239513 0.551499 Vib (V=0) 2 0.141129D+01 0.149617 0.344505 Vib (V=0) 3 0.125655D+01 0.099179 0.228368 Vib (V=0) 4 0.121485D+01 0.084523 0.194622 Vib (V=0) 5 0.114461D+01 0.058656 0.135061 Vib (V=0) 6 0.113907D+01 0.056552 0.130216 Vib (V=0) 7 0.108463D+01 0.035282 0.081240 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.454143D+08 7.657193 17.631338 Rotational 0.242441D+06 5.384607 12.398515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123947 -0.000026276 -0.000054960 2 6 0.000058985 0.000021759 0.000037521 3 6 -0.000018039 0.000030345 -0.000087281 4 6 -0.000053381 -0.000020248 0.000044447 5 6 -0.000080126 -0.000106245 -0.000040151 6 6 -0.000012981 0.000052938 0.000105468 7 1 -0.000003427 0.000008806 0.000007121 8 1 -0.000029787 0.000031966 0.000016484 9 1 -0.000008239 0.000012231 -0.000018569 10 1 -0.000007566 0.000019066 -0.000004217 11 1 0.000014303 -0.000029984 0.000038895 12 1 0.000002842 0.000044648 0.000014178 13 1 -0.000004440 0.000013750 -0.000018472 14 1 -0.000001803 0.000009071 0.000007085 15 1 -0.000006591 0.000009827 -0.000039348 16 1 -0.000010443 0.000019293 -0.000043052 17 6 0.000105901 0.000022614 0.000009657 18 6 -0.000092121 -0.000054254 0.000020200 19 1 -0.000008004 -0.000021227 -0.000003750 20 1 -0.000022523 -0.000023848 0.000008215 21 1 0.000033182 -0.000002009 0.000005349 22 1 0.000020311 -0.000012223 -0.000004820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123947 RMS 0.000041166 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000124( 1) -0.000026( 23) -0.000055( 45) 2 C 0.000059( 2) 0.000022( 24) 0.000038( 46) 3 C -0.000018( 3) 0.000030( 25) -0.000087( 47) 4 C -0.000053( 4) -0.000020( 26) 0.000044( 48) 5 C -0.000080( 5) -0.000106( 27) -0.000040( 49) 6 C -0.000013( 6) 0.000053( 28) 0.000105( 50) 7 H -0.000003( 7) 0.000009( 29) 0.000007( 51) 8 H -0.000030( 8) 0.000032( 30) 0.000016( 52) 9 H -0.000008( 9) 0.000012( 31) -0.000019( 53) 10 H -0.000008( 10) 0.000019( 32) -0.000004( 54) 11 H 0.000014( 11) -0.000030( 33) 0.000039( 55) 12 H 0.000003( 12) 0.000045( 34) 0.000014( 56) 13 H -0.000004( 13) 0.000014( 35) -0.000018( 57) 14 H -0.000002( 14) 0.000009( 36) 0.000007( 58) 15 H -0.000007( 15) 0.000010( 37) -0.000039( 59) 16 H -0.000010( 16) 0.000019( 38) -0.000043( 60) 17 C 0.000106( 17) 0.000023( 39) 0.000010( 61) 18 C -0.000092( 18) -0.000054( 40) 0.000020( 62) 19 H -0.000008( 19) -0.000021( 41) -0.000004( 63) 20 H -0.000023( 20) -0.000024( 42) 0.000008( 64) 21 H 0.000033( 21) -0.000002( 43) 0.000005( 65) 22 H 0.000020( 22) -0.000012( 44) -0.000005( 66) ------------------------------------------------------------------------ Internal Forces: Max 0.000123947 RMS 0.000041166 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 --- 0.00220 0.00458 0.00726 0.00962 0.01163 Eigenvalues --- 0.02218 0.02511 0.03628 0.04379 0.04527 Eigenvalues --- 0.04560 0.04660 0.04937 0.04975 0.05004 Eigenvalues --- 0.05121 0.05197 0.05453 0.05582 0.06091 Eigenvalues --- 0.06359 0.06564 0.07109 0.08158 0.09154 Eigenvalues --- 0.09201 0.09583 0.11414 0.12553 0.14376 Eigenvalues --- 0.15193 0.15400 0.17164 0.17611 0.18778 Eigenvalues --- 0.19890 0.22853 0.24863 0.31645 0.32295 Eigenvalues --- 0.36385 0.46215 0.47038 0.51469 0.54461 Eigenvalues --- 0.62512 0.66120 0.74503 0.74528 0.76025 Eigenvalues --- 0.76614 0.77144 0.78486 0.80616 0.83486 Eigenvalues --- 0.84583 0.85556 0.90981 0.91012 0.91390 Angle between quadratic step and forces= 68.99 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000025 -0.000032 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.36369 0.00012 0.00000 0.00034 0.00035 -2.36334 Y1 -0.26799 -0.00003 0.00000 -0.00002 -0.00004 -0.26803 Z1 -0.76219 -0.00005 0.00000 -0.00020 -0.00023 -0.76241 X2 -2.35421 0.00006 0.00000 0.00023 0.00024 -2.35398 Y2 -0.24091 0.00002 0.00000 -0.00004 -0.00006 -0.24097 Z2 2.15481 0.00004 0.00000 -0.00007 -0.00010 2.15472 X3 0.35173 -0.00002 0.00000 -0.00004 -0.00003 0.35170 Y3 -0.32206 0.00003 0.00000 0.00009 0.00006 -0.32200 Z3 3.23117 -0.00009 0.00000 0.00012 0.00009 3.23126 X4 2.16200 -0.00005 0.00000 -0.00016 -0.00015 2.16186 Y4 1.48382 -0.00002 0.00000 -0.00020 -0.00023 1.48359 Z4 1.83511 0.00004 0.00000 -0.00002 -0.00006 1.83506 X5 1.82810 -0.00008 0.00000 -0.00025 -0.00024 1.82786 Y5 1.33284 -0.00011 0.00000 -0.00026 -0.00028 1.33256 Z5 -1.05892 -0.00004 0.00000 -0.00014 -0.00017 -1.05909 X6 -0.91025 -0.00001 0.00000 -0.00010 -0.00009 -0.91034 Y6 2.06189 0.00005 0.00000 0.00034 0.00031 2.06220 Z6 -1.73503 0.00011 0.00000 0.00026 0.00023 -1.73480 X7 -4.31914 0.00000 0.00000 0.00017 0.00018 -4.31897 Y7 -0.32694 0.00001 0.00000 0.00022 0.00020 -0.32674 Z7 -1.44557 0.00001 0.00000 0.00020 0.00018 -1.44539 X8 -3.32241 -0.00003 0.00000 -0.00014 -0.00013 -3.32254 Y8 1.47852 0.00003 0.00000 -0.00013 -0.00016 1.47836 Z8 2.80488 0.00002 0.00000 0.00001 -0.00002 2.80486 X9 -3.44526 -0.00001 0.00000 0.00005 0.00006 -3.44519 Y9 -1.84522 0.00001 0.00000 -0.00012 -0.00014 -1.84536 Z9 2.89264 -0.00002 0.00000 -0.00056 -0.00059 2.89205 X10 0.33168 -0.00001 0.00000 -0.00049 -0.00047 0.33121 Y10 0.10648 0.00002 0.00000 0.00119 0.00116 0.10764 Z10 5.25985 0.00000 0.00000 -0.00010 -0.00013 5.25972 X11 1.07961 0.00001 0.00000 0.00013 0.00014 1.07975 Y11 -2.25808 -0.00003 0.00000 -0.00009 -0.00012 -2.25820 Z11 3.06907 0.00004 0.00000 0.00168 0.00164 3.07071 X12 1.81520 0.00000 0.00000 0.00020 0.00021 1.81541 Y12 3.44056 0.00004 0.00000 -0.00002 -0.00005 3.44051 Z12 2.44120 0.00001 0.00000 0.00000 -0.00003 2.44117 X13 4.12252 0.00000 0.00000 -0.00004 -0.00003 4.12249 Y13 1.04489 0.00001 0.00000 -0.00019 -0.00022 1.04467 Z13 2.35691 -0.00002 0.00000 -0.00052 -0.00055 2.35636 X14 3.22596 0.00000 0.00000 -0.00021 -0.00021 3.22576 Y14 2.55450 0.00001 0.00000 0.00006 0.00003 2.55453 Z14 -1.97970 0.00001 0.00000 0.00028 0.00024 -1.97946 X15 -1.52490 -0.00001 0.00000 -0.00004 -0.00003 -1.52493 Y15 3.83492 0.00001 0.00000 0.00021 0.00019 3.83511 Z15 -0.85275 -0.00004 0.00000 0.00049 0.00046 -0.85229 X16 -1.13378 -0.00001 0.00000 -0.00040 -0.00039 -1.13417 Y16 2.26660 0.00002 0.00000 0.00114 0.00112 2.26772 Z16 -3.78827 -0.00004 0.00000 0.00023 0.00020 -3.78808 X17 1.98326 0.00011 0.00000 0.00015 0.00016 1.98342 Y17 -1.42512 0.00002 0.00000 -0.00008 -0.00010 -1.42523 Z17 -2.04472 0.00001 0.00000 -0.00026 -0.00030 -2.04501 X18 -0.76907 -0.00009 0.00000 -0.00007 -0.00007 -0.76914 Y18 -2.47618 -0.00005 0.00000 -0.00020 -0.00022 -2.47641 Z18 -1.84996 0.00002 0.00000 -0.00018 -0.00021 -1.85017 X19 2.62306 -0.00001 0.00000 0.00001 0.00001 2.62307 Y19 -1.43767 -0.00002 0.00000 -0.00034 -0.00036 -1.43803 Z19 -4.01459 0.00000 0.00000 -0.00031 -0.00034 -4.01493 X20 3.34404 -0.00002 0.00000 -0.00030 -0.00030 3.34374 Y20 -2.55864 -0.00002 0.00000 -0.00044 -0.00047 -2.55911 Z20 -0.97005 0.00001 0.00000 -0.00011 -0.00015 -0.97020 X21 -0.88872 0.00003 0.00000 0.00060 0.00060 -0.88811 Y21 -4.17514 0.00000 0.00000 -0.00005 -0.00007 -4.17522 Z21 -0.67068 0.00001 0.00000 0.00007 0.00004 -0.67064 X22 -1.47512 0.00002 0.00000 0.00017 0.00017 -1.47494 Y22 -3.00248 -0.00001 0.00000 -0.00052 -0.00054 -3.00303 Z22 -3.72464 0.00000 0.00000 -0.00018 -0.00021 -3.72485 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001643 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.824192D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H14|PCUSER|18-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Bicyclo[3.2.1]octane||0,1|C,-1.250 8088449,-0.1418116146,-0.4033323209|C,-1.2457966903,-0.1274849378,1.14 02781029|C,0.1861275932,-0.1704273873,1.7098624726|C,1.1440820595,0.78 52034516,0.9711007495|C,0.9673907658,0.705309803,-0.5603584032|C,-0.48 16826979,1.0911034293,-0.9181381445|H,-2.285592089,-0.1730099522,-0.76 49643402|H,-1.7581451038,0.7823980398,1.4842785616|H,-1.8231506446,-0. 9764499717,1.530719163|H,0.1755182197,0.056344936,2.7833926697|H,0.571 3053843,-1.1949245983,1.6240798254|H,0.9605632922,1.820664639,1.291825 5348|H,2.1815447709,0.5529313631,1.2472242136|H,1.7071070573,1.3517830 319,-1.0476136188|H,-0.8069439033,2.0293526597,-0.451255111|H,-0.59996 99334,1.1994349904,-2.0046687107|C,1.0494967601,-0.7541428261,-1.08201 77774|C,-0.406976203,-1.3103393369,-0.9789552669|H,1.3880641362,-0.760 7800417,-2.1244289856|H,1.7695892951,-1.3539722019,-0.5133268218|H,-0. 4702879289,-2.2093899303,-0.3549067657|H,-0.7805990079,-1.5888464504,- 1.9709920864||Version=x86-Win32-G03RevB.04|State=1-A|HF=-313.2910476|R MSD=2.461e-009|RMSF=4.117e-005|Dipole=0.00088,-0.0038612,-0.0083876|Di poleDeriv=0.1456647,0.0036869,0.0373672,0.0049313,0.0667455,0.0300686, 0.0031736,0.0099851,0.1312854,0.1118055,0.0063299,-0.0156368,-0.017750 9,0.1426905,0.0133994,-0.0429807,0.0000267,0.0927755,0.082995,-0.01557 14,0.0015596,-0.0179857,0.1243634,0.0017596,-0.0114688,0.0358706,0.108 4387,0.1237513,-0.0230833,-0.0000843,0.0011478,0.1369317,0.0183302,0.0 280725,0.029572,0.0865864,0.1079603,0.0375828,-0.0468291,0.0372162,0.0 975192,-0.0053923,-0.0079147,0.0023261,0.1382156,0.0199886,-0.0292228, -0.0026416,-0.0270101,0.0841086,0.0235744,0.0092938,-0.007682,0.098861 9,-0.2054769,-0.0095349,-0.0552428,-0.0132897,0.0149863,-0.0114174,-0. 0673381,-0.0066925,-0.0381522,-0.034231,0.0690067,0.0120533,0.1187577, -0.1113849,-0.0793558,0.0276279,-0.054636,-0.0280296,-0.0675007,-0.085 1743,0.0406214,-0.1216467,-0.0882598,0.0879808,0.0346765,0.0578156,-0. 0324826,0.009715,-0.0144861,0.0006312,-0.0165176,0.0393603,-0.0433162, -0.0103276,-0.0146217,-0.2206318,-0.0410641,0.0477099,0.0056529,0.0496 878,-0.1532448,0.0005833,0.016326,-0.0273621,0.0597834,0.031163,0.0473 434,0.0345683,-0.004283,-0.1761842,-0.0602798,0.0088722,-0.0584993,-0. 0286226,-0.196129,0.0021503,-0.0689304,0.0417375,0.0262441,0.0310992,- 0.0461854,0.0172742,-0.0183574,-0.1044102,-0.1017098,0.0618056,-0.0991 361,-0.0677409,0.0420933,0.067523,0.0540687,-0.0564908,-0.0010903,0.05 48705,0.0203799,0.0581566,-0.1440067,-0.0547151,0.0381092,-0.1011374,0 .0111515,0.0018632,-0.0073223,-0.0231543,-0.0102352,0.0316191,0.022176 3,-0.0388671,0.0633232,-0.2067267,0.0831409,-0.018283,-0.0124191,-0.02 4016,0.0321203,-0.0471596,-0.023308,-0.039781,0.1197869,0.0508557,0.02 51362,0.0481801,0.0293939,0.0738226,-0.0286848,0.0511426,-0.0152977,0. 1103829,-0.0150365,-0.0050135,0.0464434,-0.0226145,0.0223322,-0.009675 4,0.0947165,-0.0361274,-0.1672636,-0.0844709,0.0566927,-0.0488889,0.07 81545,-0.0444803,0.0409682,-0.0886567,0.0687519,0.0006883,0.0039905,-0 .0021658,0.0086538,-0.0287242,-0.1206928,0.072888,0.0209133,0.1171413, -0.0115614,-0.0234842,-0.0389424,-0.0440891,-0.0159736,0.0131505,-0.04 49248,-0.0634,-0.0943184,-0.1496378|Polar=77.2465713,1.1558078,74.9764 012,-0.4197657,1.5389886,80.0900984|PolarDeriv=5.5673862,0.5576958,-2. 8002279,2.6531964,-0.1448285,-0.3989052,0.3704471,-1.9281993,-0.069718 2,0.0040303,2.2515697,0.1656229,2.8091923,-0.0165408,1.718399,-0.37866 59,-0.0514756,-2.9805908,-0.2728781,-0.0042117,3.3422102,-2.6133999,-0 .4433357,0.3833173,0.4170716,4.399313,-0.5223919,-0.3415513,-3.0918886 ,0.6479954,-2.094313,-0.2702082,-2.118478,0.9152862,0.356834,2.4362036 ,1.3055506,0.079316,-2.0764308,1.4493867,0.3119298,-0.0215646,-0.48660 85,-2.309321,3.6026801,0.2861236,0.8155742,-1.8876702,1.6236115,0.2880 127,1.0531857,-0.3891514,-0.957537,-7.2447168,-4.9321606,1.2224372,1.4 776068,-2.8070773,0.0653455,0.3283658,2.2836452,0.876898,-4.814516,-0. 0783315,-2.3878076,0.5609758,-2.0437329,-0.2102372,-1.8336529,0.045811 6,-0.0344498,2.5665457,0.2788684,-3.0616528,-1.3016653,2.5147075,0.726 9805,-0.843867,-2.6944543,-2.0288935,1.6341976,0.5948983,2.7114093,-0. 0902262,2.4152237,1.0307145,2.3284444,-0.7087737,-0.3198364,-2.8970363 ,-2.1749642,0.4997062,2.2514138,-1.4444033,-0.0078844,0.9493548,1.2863 588,2.6203381,-2.8970091,-0.0176451,-2.1722011,-0.7894799,-1.43257,0.3 66252,-2.9934992,1.1963568,-1.465623,5.9681193,-9.6866686,-0.3597925,- 0.0952266,-2.3582184,-0.1094121,-1.0833374,-0.1949603,-1.8407109,-0.20 25369,-0.0885733,-0.9896872,-0.1454431,-2.041705,-0.1035701,-0.2682122 ,-2.5809646,-0.1314067,-1.0258179,-3.256814,2.2301305,-1.3556973,1.808 9055,-0.5307356,-0.6973426,1.7582603,-2.7847432,4.0162842,-0.8549901,1 .908386,1.3842602,0.9621869,-0.6319721,1.0264956,-1.7025731,1.9246889, 1.6241624,-3.9471382,-2.6037923,-1.6090471,2.1747337,0.8300607,-0.8676 719,-1.9948243,-3.06429,-3.9303826,1.1243647,2.1712213,-1.4359977,1.39 05836,0.8241594,1.025152,-2.0239431,-2.1334994,2.093444,-0.1653954,0.3 231232,0.3534316,2.0960711,0.0373347,0.1632997,0.2296891,0.4489104,0.1 196859,0.0681587,1.9998612,0.8981947,0.2304029,0.0324526,0.1333247,0.4 259728,0.5587218,11.3295319,1.2606099,-1.7362385,1.2353874,-0.1055782, -0.3192751,0.3219925,-0.9159553,1.5757298,-5.7906071,-0.310484,0.54272 12,-0.6315698,-0.5816318,-0.3550973,0.1434076,0.7162607,-1.5725998,0.6 586364,0.4603044,1.4856615,-0.3692473,1.0013326,-0.0032728,-0.4799429, 0.2066687,0.5096907,7.559771,0.3233481,2.3439496,1.2716699,0.3127763,0 .1510929,1.570867,-0.0219434,2.4452063,1.3808788,8.9774907,-0.0599779, 0.111338,2.6039451,0.086356,1.0910881,-0.6974441,1.6816646,0.1402039,- 0.1714991,0.9641294,-0.4630247,1.70641,0.1296495,0.3309384,2.5521596,- 0.2519471,1.2963913,4.9690979,3.0683094,1.6890505,-2.2521007,-0.872800 5,1.3085341,2.0755448,3.0077064,3.667241,-0.9056415,-1.9492101,0.90612 89,-1.5791805,-1.0975181,-1.1871014,2.3551309,1.9043284,-1.9026274,-1. 2936027,2.1295236,-1.5393985,0.8107758,-0.0699049,-0.2904268,0.7134555 ,-2.1194814,7.4036246,-0.0606823,1.0434692,0.54481,0.6677958,-0.336549 3,1.4933477,-0.771386,1.8502321,0.4451143,-0.3767832,0.428683,-0.41708 36,-2.0064006,0.225519,-0.8278615,-0.2058538,-0.7507545,1.3621844,0.18 68078,-2.0416108,1.1893557,-0.5587236,0.285575,-0.7134888,-1.3815629,2 .3639169,-8.9822428,0.4621583,2.5206295,0.2192049,-0.5617613,0.135048, -1.6631897,1.9794279,-0.9183273,-1.0798098,0.6117811,-1.3416417,-0.185 5553,-1.176979,0.4633603,-1.3653042,-2.3362644,0.5301677,4.0491935,-2. 0392656,-0.8461183,0.6870446,0.156997,0.9911846,1.7880237,-2.0674416,1 .1658329,2.1245539,0.5226811,-1.4757251,1.1986168,-0.0420157,0.4290672 ,-1.7466795,1.8897086,2.1473246,3.1955035,2.0693289,-0.6796192,0.08894 32,-2.6233091,0.2035016,1.8913807,-0.2161473,0.9516371,-0.1501211,0.01 80109,-1.6999437,-0.3686084,-1.3793895,0.2705013,-0.3929116,2.9953019, -1.2134264,-7.7167907,4.5851191,-2.6241271,1.3314358,1.0530948,-0.2439 978,0.7568902,-1.718843,2.4574368,-2.9860158,-0.3454367,0.9859492,-0.3 548843,1.310926,-0.6355044,1.0008375,1.7191715,-1.0103737,1.0400383,-0 .2604787,-1.5987968,-0.5376887,0.7348064,-0.0110262,-0.3558351,-0.1897 788,-0.8116492,-6.9893971,0.0554748,1.6245913,-0.8704523,0.4455189,0.1 975302,2.0009259,-0.6204571,-2.0256376,1.4586585,-1.5297649,-0.9708889 ,-0.6853536,-2.2857036,-0.8567869,-1.4523023,0.0617426,-1.1387877,-2.1 979211,-0.6208444,-2.2131156,-1.5447186,-0.9443872,-0.8111699,-1.20599 79,-1.895475,-2.913608,-6.7925986|HyperPolar=5.8676551,-3.8433668,-10. 2014509,17.3412218,-3.1772929,-14.4195138,31.4910551,-2.4804552,3.5804 929,-32.4413091|PG=C01 [X(C8H14)]|NImag=0||0.62606248,0.01361495,0.417 90311,0.04514054,0.00355077,0.47054464,-0.08547624,-0.00013637,0.00112 621,0.50579178,0.00037863,-0.07757822,-0.00083810,0.00553361,0.6039368 8,-0.00236960,0.00093574,-0.17016355,-0.04852656,-0.00958596,0.4613913 2,0.00011090,-0.00020571,-0.00902244,-0.16551271,0.00357264,-0.0308036 7,0.45286328,-0.00215044,0.00075317,-0.00090469,0.00631012,-0.08401355 ,0.00108758,-0.03987961,0.54864425,-0.03515221,-0.00049314,-0.01628829 ,-0.03142672,0.00219838,-0.09399163,-0.00331451,0.03425308,0.57584163, 0.00221973,-0.00037983,0.00018728,-0.02457960,-0.02172064,0.01416507,- 0.11831343,-0.03823292,0.02675011,0.56414430,-0.00033785,0.00001846,-0 .00029082,-0.00407005,0.00289330,-0.00260031,-0.03535350,-0.12277405,0 .02844726,-0.04443290,0.55726418,-0.00074916,-0.00070616,0.00101531,-0 .00458236,-0.00851036,0.00787018,0.02689371,0.02755119,-0.10243054,0.0 3188993,0.02624187,0.44970938,-0.03641441,-0.01238453,-0.00262346,0.00 101285,0.00110848,0.00097824,0.00311571,0.00256820,0.02396485,-0.08305 567,-0.00478731,-0.00944613,0.53658503,-0.02122882,-0.00002425,-0.0071 6261,0.00114295,0.00132838,-0.00018688,0.00191886,0.00292830,0.0220141 4,-0.00389456,-0.08133855,-0.00143589,0.09569857,0.49364495,0.01324314 ,-0.00172924,0.00781226,0.00000131,-0.00049680,0.00091225,0.00482223,0 .00412993,-0.02146845,-0.01090250,-0.00500092,-0.16882021,-0.04870872, -0.04052559,0.48427356,-0.09730978,-0.03902780,0.01226723,0.00079720,- 0.00110521,0.00590097,0.00035366,0.00048851,0.00017397,-0.00729398,0.0 0255904,-0.01079300,-0.15471842,0.02121679,-0.01931196,0.41439020,-0.0 3644725,-0.12937202,0.02554097,-0.00114092,-0.00236313,0.00734510,0.00 046956,-0.00072625,-0.00013295,0.00019547,0.00072677,0.00065650,0.0189 2205,-0.07684763,0.00800960,-0.06157470,0.55884873,0.01391013,0.024030 41,-0.09086215,0.01777368,0.03137899,-0.01826748,0.00007164,0.00013500 ,0.00226814,-0.03560905,0.01051415,-0.01326646,-0.01941433,0.00548677, -0.08598026,0.00082999,0.03667252,0.60036659,-0.27824289,-0.00648575,- 0.08100250,0.00134082,0.00002494,0.00066784,0.00130482,-0.00016245,0.0 0009871,0.00040126,0.00007586,0.00046595,-0.00111163,-0.00174716,0.001 87477,-0.01157029,0.00117372,-0.00424777,0.30105715,-0.00625226,-0.049 62432,-0.00207476,0.00031124,-0.00001952,0.00022413,0.00014253,0.00077 354,0.00036277,0.00018904,-0.00001405,0.00030427,-0.00217116,-0.005445 99,0.00248112,-0.02622527,0.00108448,-0.00973453,0.00754527,0.05118522 ,-0.08257749,-0.00211586,-0.07702585,-0.03340190,-0.00060981,-0.012764 60,0.00263015,-0.00086525,-0.00662406,0.00074616,0.00040621,-0.0001824 9,0.00200280,0.00105705,-0.00065256,0.01069318,-0.00067372,0.00351206, 0.08595928,0.00345228,0.08730831,-0.00013326,-0.00044560,0.00055856,-0 .10275688,0.09374448,0.03648266,-0.01497696,0.02795147,0.00837870,0.00 105034,0.00073367,0.00029831,-0.00030460,-0.00014719,-0.00037747,0.000 02801,0.00088138,0.00027740,0.00035183,-0.00029448,0.00041765,0.110839 94,-0.00000585,-0.00133076,0.00059814,0.09404943,-0.22475295,-0.064459 88,0.00039568,-0.00059545,0.00078904,0.00000918,0.00028409,0.00004112, 0.00001331,0.00017148,0.00006091,-0.00035624,0.00066346,0.00096536,-0. 00031222,0.00006455,-0.00050738,-0.10568100,0.24263924,0.01729308,-0.0 2850154,-0.01308930,0.03722740,-0.06362116,-0.07133673,-0.00722207,0.0 1238403,0.00285351,0.00049176,-0.00000758,-0.00013594,0.00020981,0.000 07855,0.00005520,-0.00013262,-0.00201812,0.00133696,-0.00059939,0.0001 4767,0.00112896,-0.03741632,0.07056192,0.08143951,0.00011421,0.0010702 2,-0.00027917,-0.11671844,-0.10214131,0.04693775,-0.01826228,-0.024699 34,0.01198523,-0.00481246,0.00215533,-0.00421471,0.00040253,0.00028476 ,-0.00078796,0.00093899,0.00048883,-0.00024483,0.00064137,0.00043269,0 .00025781,0.00856778,0.01164862,-0.00592962,0.12845836,0.00114156,-0.0 0008980,-0.00103449,-0.10284704,-0.20585765,0.06828016,0.00268979,0.00 155556,-0.00100533,0.00040237,0.00121803,-0.00021515,0.00035091,-0.000 05906,-0.00010733,0.00066700,0.00057637,0.00042701,0.00037455,0.000228 05,0.00060062,-0.01427131,-0.02188513,0.00954222,0.11213123,0.22067510 ,0.01814979,0.02730354,-0.01223760,0.04673003,0.06748661,-0.07986495,- 0.00664668,-0.01068783,0.00515919,-0.00205529,0.00067174,-0.00090996,- 0.00078055,-0.00001589,-0.00017872,-0.00125027,-0.00168640,-0.00718028 ,-0.00051078,-0.00011450,0.00147733,-0.00619088,-0.00819932,0.00377960 ,-0.04892248,-0.07640790,0.08716579,-0.00659143,-0.00021521,-0.0003268 2,0.00056830,-0.00637444,-0.03285918,-0.04828528,0.00120267,0.00423291 ,0.00039918,0.00519847,0.02078090,-0.00296675,-0.00271534,0.00073663,- 0.00034146,-0.00028650,0.00019033,-0.00006367,0.00020027,-0.00210832,0 .00158563,0.00029153,0.00044572,0.00069550,-0.00037676,0.00066316,0.05 360899,0.00063334,0.00024839,0.00020387,0.00121529,-0.00027529,0.00303 722,0.00113058,-0.06159157,-0.05667576,-0.00009967,0.00366679,0.023610 75,-0.00363657,-0.00286583,0.00101023,-0.00028862,0.00022805,-0.000341 85,0.00003730,0.00016048,0.00007033,-0.00032823,0.00056748,0.00041993, 0.00001386,-0.00017177,-0.00019374,-0.00014151,0.06525828,-0.00293700, -0.00014281,0.00107076,0.00030679,-0.00238758,-0.01085700,0.00384378,- 0.05565672,-0.29408632,-0.00002204,-0.00333700,-0.01462998,0.00295506, 0.00238230,0.00056017,0.00017886,-0.00031182,0.00038017,0.00005566,0.0 0007805,-0.00085889,0.00001047,0.00061583,0.00078740,-0.00037539,-0.00 026670,0.00016861,-0.00398942,0.05961423,0.31909060,0.00029699,0.00003 899,0.00120432,-0.01466403,0.03024126,0.00357370,-0.07803895,0.0835993 4,0.00706068,0.00584609,-0.02216994,-0.00213734,0.00008226,0.00046487, -0.00059302,-0.00007867,-0.00007091,-0.00000803,0.00008795,-0.00027664 ,0.00000116,-0.00575215,0.00005767,-0.00345693,0.00120626,-0.00015738, 0.00057459,-0.00041617,0.00042805,0.00044954,0.09195330,0.00032996,-0. 00031087,-0.00038653,0.00024434,-0.00048027,-0.00008962,0.08365036,-0. 26934132,-0.01989738,0.00572492,-0.02139349,-0.00210397,-0.00001630,-0 .00024919,-0.00105439,-0.00006897,0.00007782,0.00001295,-0.00000819,0. 00007784,0.00022348,-0.00012729,0.00158100,-0.00000550,0.00035700,0.00 127209,0.00015340,0.00253277,-0.00721110,-0.00158883,-0.08860943,0.295 03268,-0.00003316,0.00070751,0.00061870,-0.00422897,0.01189487,0.00110 858,0.00733683,-0.02062045,-0.05421241,-0.00567540,0.01560733,0.001512 78,-0.00038163,0.00053844,0.00077164,0.00000246,-0.00001460,-0.0001488 6,0.00010407,-0.00026578,0.00004149,-0.00221347,0.00028709,-0.00021855 ,0.00075032,-0.00033644,0.00061474,0.01180398,-0.03132059,-0.00250550, -0.00901449,0.02296087,0.05527998,-0.00015117,-0.00014560,0.00027267,0 .00098419,-0.00007980,-0.00038480,0.00432802,-0.02083278,-0.00596029,- 0.06029009,0.04227789,0.01262705,-0.00042001,-0.00330629,-0.00223193,0 .00065767,-0.00116390,-0.00071332,-0.00001234,-0.00001427,-0.00007080, -0.00022452,0.00022271,0.00012677,0.00000807,0.00033151,0.00019702,0.0 0098115,0.00079164,-0.00048164,-0.00198080,-0.00315628,0.00182358,0.06 021745,-0.00027928,0.00003798,0.00033407,0.00065352,0.00022917,-0.0002 6716,0.00432383,-0.02054151,-0.00444328,0.04190709,-0.27051481,-0.0687 3172,0.00062394,-0.00214075,-0.00051973,0.00041071,0.00008341,0.000549 72,-0.00003488,0.00003348,-0.00009280,-0.00077623,0.00034372,-0.000189 54,-0.00023762,0.00030629,0.00013620,0.00022185,0.00105669,0.00041649, -0.00336203,-0.00143181,0.00217283,-0.04517624,0.29623563,-0.00016991, -0.00006242,0.00003528,-0.00053092,-0.00034235,-0.00001487,-0.00330350 ,0.01785588,0.00349444,0.01152863,-0.06864478,-0.06804182,0.00460860,- 0.03315068,-0.01199215,0.00151471,-0.00122723,0.00128731,-0.00006826,0 .00000614,0.00007384,0.00012201,-0.00026210,0.00019995,-0.00005212,-0. 00011111,-0.00012693,-0.00064745,-0.00009316,0.00090265,0.00295479,0.0 0275948,-0.00097711,-0.01461739,0.07361799,0.07846535,0.00065414,0.000 31598,0.00054003,-0.00031289,-0.00359297,0.00337732,-0.01948623,0.0042 8317,-0.00539219,-0.27539021,0.05396680,-0.05894232,-0.00284653,0.0010 1073,-0.00031305,0.00146088,0.00009964,-0.00118082,0.00002864,-0.00001 959,-0.00010900,0.00016814,0.00013006,0.00007039,-0.00131070,-0.000008 75,-0.00060383,0.00013927,0.00020245,0.00045202,0.00121871,-0.00035029 ,-0.00039152,-0.00521176,0.00201862,-0.00095485,0.29962775,0.00023948, -0.00012637,0.00041451,-0.00186296,-0.00249862,0.00296625,-0.02255164, 0.00316288,-0.00588799,0.05475427,-0.06291165,0.01239829,-0.00168028,- 0.00075858,-0.00092778,0.00013577,0.00014870,0.00012131,0.00008983,0.0 0009566,-0.00005023,-0.00045284,0.00012382,-0.00000447,-0.00125260,0.0 0007632,-0.00031364,0.00062950,0.00036567,-0.00003698,0.00009108,0.001 09502,-0.00078978,0.02988311,-0.00669054,0.00794380,-0.05724881,0.0663 3961,0.00047690,0.00046891,-0.00036301,0.00109422,0.00240311,-0.001692 90,0.01623009,-0.00403606,0.00477599,-0.05829366,0.01203736,-0.0641389 4,-0.03287487,0.00774129,-0.00860869,0.00098079,-0.00079275,-0.0072746 0,-0.00008320,-0.00013854,0.00021231,-0.00025299,-0.00005736,-0.000104 55,0.00095477,0.00019355,0.00059086,-0.00039006,-0.00062435,0.00018737 ,-0.00060967,-0.00024840,0.00077937,0.00979712,-0.00178441,0.00236468, 0.06391474,-0.01669721,0.07033190,-0.00557341,0.00194752,-0.00253814,0 .00017118,0.00019463,-0.00060365,0.00073436,0.00006071,-0.00123244,0.0 0369561,0.00335689,-0.00284905,-0.16554776,-0.10186995,0.07749618,-0.0 1777092,-0.01886465,0.01321457,-0.00088318,-0.00166324,0.00077056,0.00 000478,-0.00000985,0.00005573,0.00012819,-0.00007877,0.00016885,0.0003 1357,0.00012626,-0.00024517,-0.00006278,-0.00008748,0.00011758,-0.0000 1416,0.00012456,0.00048322,0.00085054,0.00024926,0.00052282,0.17898479 ,0.00254889,-0.00158173,0.00034109,0.00008306,0.00002438,-0.00010292,0 .00002839,0.00089832,-0.00015304,0.00157526,0.00139234,-0.00114489,-0. 10217063,-0.13911757,0.06829252,0.00788289,0.00736188,-0.00564791,0.00 014229,0.00076115,-0.00007469,-0.00001822,0.00003903,0.00005424,0.0000 1762,0.00003097,-0.00004222,-0.00013599,0.00001102,-0.00000286,0.00011 359,0.00021856,-0.00029232,0.00023534,0.00048705,0.00051376,0.00013976 ,0.00003786,0.00030663,0.11194516,0.14872813,-0.00170860,-0.00074237,- 0.00005509,-0.00087516,-0.00022760,0.00000916,-0.00229293,-0.00277659, -0.00617848,0.02315257,0.02081573,-0.01653073,0.07871011,0.06927855,-0 .10022953,-0.00524067,-0.00550783,0.00343515,-0.00039220,-0.00039095,0 .00022948,0.00012427,-0.00001962,0.00005116,0.00012436,0.00005350,0.00 017744,0.00138311,0.00140762,-0.00108664,-0.00014292,0.00016999,0.0000 5149,0.00015952,-0.00064678,0.00107245,-0.00052285,0.00031702,0.001458 43,-0.08297687,-0.07175521,0.11183878,0.00632092,-0.01525521,-0.008870 24,0.00076562,0.00032351,-0.00074543,-0.00010289,-0.00002434,-0.000185 90,0.00151317,0.00072069,0.00168275,-0.00626748,0.02649254,0.01377281, -0.06988133,0.06397370,0.03204237,-0.00001385,0.00044754,-0.00033422,0 .00001147,0.00023563,0.00015677,-0.00009098,0.00008943,-0.00031185,0.0 0011952,0.00006052,-0.00005232,-0.00012218,-0.00014537,0.00007843,0.00 005266,-0.00077958,-0.00080232,0.00016294,-0.00047754,0.00032655,0.000 00834,-0.00055475,0.00033451,0.07349066,0.00923832,-0.01851045,-0.0107 3550,0.00117465,0.00041246,-0.00191638,0.00001472,-0.00004248,0.000513 08,-0.00046563,-0.00017135,-0.00085285,0.00008565,-0.00422665,-0.00178 058,0.06420467,-0.23322252,-0.09377737,-0.00059337,0.00004496,-0.00007 652,-0.00055258,0.00074890,0.00109190,-0.00027268,0.00056301,-0.000103 80,0.00006878,-0.00001303,0.00011192,-0.00015799,0.00019889,-0.0001703 7,0.00012061,0.00061236,0.00067906,-0.00011134,0.00037107,0.00013543,0 .00052699,0.00008679,0.00010015,-0.07165535,0.25557806,-0.00380878,0.0 0848406,0.00371461,-0.00035112,0.00101813,0.00053815,0.00002487,-0.000 03878,0.00004306,-0.00051916,0.00094603,0.00037452,-0.00161036,0.00602 786,0.00201921,0.03328817,-0.09703995,-0.10098445,-0.00000709,-0.00035 718,0.00007465,0.00017532,0.00013307,0.00012107,-0.00009112,-0.0000785 7,0.00018149,-0.00000778,-0.00000471,0.00001105,0.00001031,0.00000801, 0.00000562,-0.00021682,0.00005624,0.00021645,0.00012801,0.00005212,0.0 0011951,0.00022766,-0.00019598,0.00001057,-0.03569213,0.10408843,0.105 98406,0.00180367,-0.00099998,0.01986592,-0.00166361,-0.00412758,0.0009 6563,-0.00063117,-0.00035229,0.00012075,-0.00655444,0.00286298,0.00013 359,-0.00281203,0.00253282,-0.03354675,-0.04987740,0.00471468,-0.02565 001,0.00058479,0.00121186,0.00004511,0.00005734,-0.00013688,-0.0004562 6,0.00019011,-0.00037155,0.00152223,0.00025872,0.00009749,-0.00003625, 0.00007169,0.00005154,-0.00001687,0.00002432,-0.00013559,0.00030926,-0 .00030889,0.00011400,-0.00231649,0.00167168,-0.00094437,0.00039101,0.0 0103397,-0.00136439,0.00968096,0.05540427,0.00349006,-0.00218206,0.026 43829,-0.00227314,-0.00472209,-0.00011337,-0.00033150,0.00008503,-0.00 004747,0.00073381,-0.00019074,-0.00077621,0.00037297,-0.00134967,0.006 13642,0.00463720,-0.05464240,0.02029087,0.00028468,0.00133752,-0.00073 668,-0.00024856,0.00031227,0.00012522,-0.00005417,0.00017701,0.0016539 2,0.00009903,0.00004579,0.00003564,0.00004528,-0.00002192,0.00002203,0 .00000374,0.00041393,0.00039884,-0.00010411,0.00041613,0.00017798,-0.0 0008014,0.00021622,-0.00054939,-0.00339665,0.00356246,-0.02783331,-0.0 0302146,0.05540734,-0.00070039,-0.00003679,-0.01038189,0.00175839,0.00 255428,0.00079535,0.00023281,-0.00034093,0.00067532,-0.00214153,0.0004 3783,0.00115483,-0.00041109,-0.00030123,-0.00659795,-0.02606774,0.0213 8479,-0.29913406,0.00050292,-0.00011626,0.00075787,-0.00010211,0.00002 782,0.00040363,-0.00023099,0.00019997,-0.00087899,-0.00002789,0.000013 75,-0.00002131,-0.00005063,0.00011043,-0.00002689,0.00010428,0.0001056 5,0.00033500,-0.00002776,0.00022972,-0.00061913,-0.00040611,-0.0002813 9,0.00079231,-0.00128254,0.00087492,-0.01357015,0.02899066,-0.02537030 ,0.32485923,-0.03105382,0.00766876,0.00412724,-0.00005371,-0.00022684, 0.00033877,0.00033375,0.00051871,0.00115599,0.00005757,-0.00263126,0.0 0001658,-0.07314236,0.00315936,0.00409309,-0.01143288,0.02744446,0.009 33186,-0.00093439,0.00168108,0.00226209,0.00014531,-0.00019999,-0.0006 9466,-0.00001408,-0.00003119,0.00005581,-0.00013995,0.00000978,-0.0000 5075,0.00051506,0.00040256,-0.00042592,0.00066450,0.00065792,-0.000476 59,0.00013272,-0.00098066,-0.00030693,0.00346698,-0.02015275,-0.008123 67,-0.00551963,-0.00007865,-0.00065865,0.00069292,0.00019507,0.0001836 4,0.50070711,0.01427868,0.00685297,0.00027399,0.00027087,-0.00084906,0 .00023469,0.00000690,0.00170185,-0.00004071,0.00140841,-0.00339495,-0. 00848678,0.00446338,-0.14583020,-0.02340777,0.01869255,-0.02362504,-0. 00578050,0.00103437,-0.00368485,-0.00103911,-0.00008496,-0.00030602,-0 .00019419,-0.00004829,-0.00000927,0.00004428,-0.00037026,-0.00038434,0 .00029742,-0.00014838,-0.00041243,0.00029974,0.00033717,0.00122135,0.0 0161750,0.00023555,0.00080834,0.00175535,0.00363744,-0.01536399,-0.006 90052,0.00169223,-0.00082241,0.00129378,-0.00084305,0.00039826,-0.0001 7469,-0.08349819,0.44506424,0.01156939,0.00419172,0.00057243,0.0001182 7,0.00002085,-0.00001565,0.00005172,-0.00062315,-0.00007113,0.00494319 ,-0.03337619,-0.01376429,0.00209202,-0.02388104,-0.09023165,-0.0000052 3,0.00630986,0.00574936,0.00059650,-0.00116257,-0.00004605,-0.00035148 ,-0.00030910,-0.00004663,-0.00002743,-0.00011647,0.00041544,-0.0002812 8,-0.00017230,0.00047099,0.00068905,0.00023133,-0.00125010,-0.00097011 ,-0.00063833,-0.00666595,-0.00005894,0.00011841,0.00115097,-0.00171985 ,0.01171147,0.00369538,-0.00262785,0.00060698,0.00022878,-0.00032486,0 .00039425,0.00019135,0.00177809,-0.04161993,0.58803853,-0.09838565,0.0 3436721,0.01201061,0.00069715,0.00049464,0.00385086,0.00113228,-0.0010 6320,-0.00093169,-0.00044429,0.00061183,-0.00038510,-0.00492009,-0.017 24496,-0.00175630,0.00515942,-0.00030777,-0.00298799,-0.01241094,0.023 74755,0.01154034,0.00133741,-0.00054564,-0.00169574,-0.00003900,0.0002 8656,-0.00081253,-0.00039498,-0.00004410,-0.00005175,0.00013703,0.0001 3294,-0.00006176,-0.00005988,0.00032572,0.00063334,-0.00004108,-0.0000 1573,-0.00001380,-0.00088241,0.00069598,-0.00091723,-0.00243048,-0.001 25262,0.00001341,0.00023323,-0.00027402,-0.00001201,-0.14187314,-0.026 20400,0.00742665,0.40222107,0.03303875,-0.11932168,-0.02309229,-0.0002 1626,-0.00291264,-0.00688905,-0.00053612,0.00077413,-0.00077776,0.0001 3429,-0.00052431,-0.00004256,-0.02393047,-0.02106438,0.00143671,0.0064 4228,-0.04132375,-0.00917038,-0.00182469,0.00163069,0.00056626,0.00002 673,0.00054520,0.00119245,-0.00070591,0.00095777,0.00162413,0.00037937 ,-0.00008137,0.00023707,0.00073956,-0.00012114,0.00036574,0.00024194,0 .00004955,0.00028413,0.00001704,0.00002554,0.00001236,0.00127400,-0.00 397715,-0.00226880,-0.00301625,-0.00351964,0.00196709,0.00066141,0.000 86072,-0.00036857,-0.02776992,-0.08115532,0.00480564,0.03455533,0.5496 1344,0.01388119,-0.02227642,-0.09150319,0.01688154,-0.02902090,-0.0148 8444,0.00025478,-0.00041191,0.00005908,-0.00005511,-0.00011526,0.00004 963,-0.00960028,-0.00142224,0.00235583,-0.00445220,0.00702386,0.006853 53,-0.00447547,0.00712195,0.00257788,0.00015493,-0.00010529,-0.0066626 3,0.00014566,0.00010227,0.00117333,0.00041417,0.00009036,0.00042313,-0 .00087465,-0.00035702,-0.00116207,0.00045878,-0.00004252,-0.00019692,0 .00015430,-0.00004891,0.00040769,0.00037772,-0.00117437,0.00019427,0.0 0202245,0.00254975,-0.00016358,-0.00005861,0.00051697,0.00018862,0.000 18864,0.00193185,-0.08044236,0.04795907,-0.03501107,0.58198262,-0.0028 0763,-0.00223840,-0.00036953,0.00008889,0.00004198,-0.00030013,-0.0001 5321,0.00001520,-0.00021383,0.00052944,-0.00032900,-0.00062526,-0.0005 8590,-0.00102382,-0.00010204,0.00018970,-0.00033018,0.00055379,-0.0005 3140,0.00071866,0.00031504,0.00009931,0.00014387,0.00015653,0.00007516 ,0.00003101,-0.00010445,0.00008809,-0.00001782,0.00003318,-0.00006176, -0.00021486,0.00006899,0.00020853,-0.00020819,-0.00021535,0.00017670,0 .00008500,0.00023452,0.00059233,0.00004696,-0.00053390,0.00001903,0.00 013017,-0.00022530,-0.00017610,0.00035800,-0.00029610,-0.07086640,0.00 336041,0.07444011,-0.01102704,-0.00119681,0.02682115,0.07853151,-0.000 40096,-0.00157925,0.00006318,-0.00024833,0.00020874,-0.00002325,-0.000 13394,-0.00068376,0.00065808,0.00171726,-0.00597389,-0.00028902,0.0077 2765,-0.00022220,-0.03249610,-0.00060242,0.00054277,-0.00025922,-0.000 03229,0.00022713,0.00006333,-0.00004451,0.00010572,0.00010031,0.000118 33,0.00005729,-0.00001946,0.00000616,0.00023830,-0.00000498,-0.0000701 4,0.00042791,-0.00005228,-0.00032460,-0.00031051,-0.00200345,-0.000166 07,0.00003658,0.00008011,-0.00048641,0.00156914,0.00013996,-0.00009535 ,-0.00008531,0.00034503,0.00043837,-0.00004259,0.00036660,0.00353550,- 0.04770809,0.00176011,-0.00492225,-0.00056097,0.01166990,0.00174570,0. 05243459,-0.00002142,0.00007506,0.00045784,-0.00019630,0.00000667,-0.0 0000404,-0.00040478,0.00014464,0.00029907,0.00059236,-0.00264311,0.000 67520,0.00151656,0.00084524,-0.01009722,-0.00011301,0.00034504,-0.0002 0200,0.00010561,-0.00009846,-0.00008073,0.00006954,0.00001498,0.000047 09,0.00004872,0.00002867,0.00003150,0.00006653,-0.00011483,-0.00004491 ,0.00000360,-0.00029226,0.00013185,0.00003676,-0.00018615,-0.00084804, 0.00002415,0.00012293,0.00011755,-0.00054923,-0.00028607,0.00107945,0. 00009565,-0.00021884,0.00020674,0.00040721,-0.00009410,0.00032946,0.07 457717,0.00153299,-0.28760367,-0.00202430,0.00007915,0.00058173,-0.079 41971,0.00105657,0.30928221,-0.00243906,-0.00055586,-0.00075870,-0.000 30150,0.00013910,-0.00037536,-0.00038090,0.00088403,-0.00020268,0.0007 4641,0.00000049,-0.00052475,0.00012764,-0.00000796,0.00088961,-0.00058 812,-0.00013761,0.00047351,-0.00051659,0.00076646,0.00062077,0.0001701 3,-0.00004564,0.00026704,0.00001408,-0.00001845,0.00007578,0.00023028, -0.00030700,-0.00000481,-0.00008428,-0.00063719,0.00063806,0.00010271, -0.00019591,0.00010658,0.00015080,0.00021150,0.00050114,-0.00019507,0. 00031384,0.00014628,-0.00001897,0.00030185,-0.00016713,-0.00004989,-0. 00014166,-0.00007334,-0.15755604,0.09225163,-0.08920244,-0.01582374,0. 01419291,-0.01503368,0.00746618,-0.00604605,0.00484870,0.17048185,-0.0 0153927,-0.00091225,-0.00012547,0.00011489,0.00015041,0.00010633,0.000 09901,0.00004024,-0.00025102,0.00053658,0.00162654,0.00197055,0.020270 42,-0.01516358,0.01553259,-0.00057407,-0.00574234,-0.00270929,-0.00005 555,0.00046335,0.00012653,-0.00010242,0.00003890,0.00005874,-0.0000393 9,0.00001179,-0.00013958,-0.00002053,0.00019674,-0.00001591,0.00017269 ,0.00032473,-0.00031977,-0.00041053,0.00030513,0.00041037,-0.00077621, -0.00014409,-0.00083602,-0.00008741,-0.00101491,-0.00007006,0.00197874 ,-0.00023325,0.00025254,-0.00032804,0.00013050,0.00006769,0.09300936,- 0.12439693,0.07572777,-0.00976243,0.00633985,-0.00753788,-0.00052501,0 .00057669,0.00022127,-0.10033102,0.13659793,0.00101919,-0.00057879,-0. 00033864,0.00007738,0.00000889,0.00008586,0.00051492,-0.00041490,-0.00 019016,0.00075172,-0.00025006,0.00050353,0.00836598,-0.00648218,0.0061 3467,0.00085296,-0.00198061,-0.00083936,0.00016166,-0.00010902,-0.0000 9594,-0.00003754,-0.00003653,0.00005140,-0.00001850,-0.00003426,-0.000 03886,-0.00017264,0.00006784,0.00004571,0.00033966,-0.00006631,-0.0003 1902,0.00006530,0.00018614,0.00025360,-0.00012913,0.00010369,0.0003178 5,-0.00020446,0.00001721,0.00001897,0.00073417,-0.00023206,0.00029881, 0.00019745,-0.00015127,0.00019532,-0.09071663,0.07664577,-0.12324353,0 .00276690,-0.00277507,0.00112454,-0.02121322,0.01846289,-0.01716248,0. 09700186,-0.08186664,0.13141827,0.00182788,0.01475022,-0.01122501,0.00 123217,-0.00032931,-0.00100341,0.00031478,-0.00071603,0.00029021,0.000 04544,-0.00024353,0.00022481,-0.00272772,-0.00122250,0.00100310,-0.002 94824,0.00219200,0.00161941,-0.00043235,0.00021117,-0.00001610,-0.0001 6710,-0.00017702,-0.00029347,-0.00022699,-0.00028254,0.00026778,0.0000 6420,0.00019658,0.00000262,-0.00019236,0.00017717,-0.00028496,0.000015 40,0.00003298,-0.00023523,-0.00000706,-0.00000627,0.00003339,0.0001971 1,-0.00097863,-0.00053679,0.00095516,0.00073003,-0.00016069,-0.0002011 9,-0.00018401,0.00006723,-0.00168071,-0.02272741,0.01765847,-0.0478240 4,-0.01091287,0.00685793,-0.00338786,-0.00204287,0.00041975,0.00187677 ,0.00051022,-0.00011091,0.05246518,-0.00229405,-0.01839104,0.01254756, -0.00052755,0.00102379,0.00187603,0.00011584,-0.00066573,-0.00004522,- 0.00018618,-0.00016128,0.00036618,-0.00010820,-0.00057823,0.00043818,0 .00255255,-0.00331454,-0.00255704,0.00058198,-0.00076349,-0.00018578,0 .00006137,0.00053181,0.00021688,0.00055129,0.00022931,-0.00102941,-0.0 0010555,0.00038071,-0.00001157,-0.00067062,0.00032868,-0.00061579,0.00 008666,0.00016370,-0.00015062,-0.00000291,0.00003346,-0.00015892,-0.00 015615,-0.00034552,-0.00028908,-0.00083038,-0.00128457,0.00048018,0.00 004043,0.00027713,0.00009120,0.00127108,-0.00560777,0.00454851,-0.0118 4784,-0.21986195,0.12279034,-0.00056444,-0.00044822,-0.00047422,-0.000 04885,0.00129524,-0.00037715,0.01139981,0.23916764,-0.00124509,-0.0111 5232,0.00766412,-0.00045791,-0.00067479,0.00062103,-0.00017357,-0.0005 4557,-0.00017944,-0.00004967,-0.00000322,0.00005064,-0.00006979,-0.000 95548,-0.00038477,0.00083195,-0.00221751,-0.00090732,0.00016904,0.0001 6078,0.00000522,-0.00012387,0.00010531,0.00029672,0.00006823,0.0002038 3,0.00032216,0.00008573,0.00012645,0.00002771,-0.00019237,-0.00033012, -0.00021647,0.00005277,-0.00001177,0.00008131,0.00003289,-0.00001608,- 0.00003940,-0.00007631,-0.00005717,-0.00000078,-0.00043320,-0.00068193 ,0.00037620,0.00000158,-0.00022721,0.00020008,0.00008606,-0.00080432,- 0.00106995,0.00741453,0.12437879,-0.13751576,0.00080045,0.00036568,0.0 0056273,0.00024732,-0.00027997,0.00114984,-0.00813731,-0.13310669,0.14 686804,0.00516782,0.00470200,0.01971540,-0.00141054,0.00390019,0.00073 297,-0.00044755,0.00023130,-0.00019964,0.00008563,-0.00016462,0.000235 60,-0.00348465,0.00048628,0.00069881,-0.00016422,-0.00023108,-0.000232 54,0.00092490,-0.00068845,0.00035572,-0.00010196,0.00027262,0.00139607 ,0.00003434,-0.00005219,-0.00021545,0.00014727,-0.00007963,-0.00004143 ,0.00003879,-0.00018191,0.00000386,0.00012008,-0.00011520,-0.00018724, 0.00014409,0.00004653,0.00007462,0.00011026,-0.00081367,-0.00026197,-0 .00000565,-0.00009185,-0.00003256,0.00024801,-0.00011043,-0.00000969,- 0.01244881,-0.00774505,-0.02579399,-0.07436081,-0.02159431,-0.08202234 ,0.00153243,0.00032723,-0.00008358,-0.00341268,-0.00214005,-0.00024614 ,0.00080154,0.00068173,0.00116854,0.08648169,-0.00799660,-0.00487900,- 0.02366117,0.00221863,-0.00388454,0.00014153,0.00043332,-0.00034159,0. 00061522,0.00012437,0.00027266,0.00015486,-0.00132011,-0.00079080,0.00 051801,-0.00006664,0.00083718,-0.00060701,-0.00010821,0.00138413,0.000 46176,0.00017631,0.00010966,-0.00143196,0.00018155,0.00013770,-0.00012 015,-0.00008832,0.00016992,-0.00002519,-0.00029891,0.00033833,-0.00005 827,0.00007797,0.00005051,-0.00003907,-0.00003876,-0.00000682,0.000061 92,-0.00005938,-0.00046196,-0.00013773,0.00021628,-0.00004730,0.000395 90,-0.00010040,-0.00048883,0.00052553,-0.00398418,-0.00249634,-0.00852 783,-0.02173324,-0.06637258,-0.05627346,-0.00002843,0.00118994,-0.0000 6518,-0.00058861,-0.00049069,-0.00013756,0.00962280,0.00799088,0.02572 330,0.02336056,0.06777954,-0.00321054,-0.00120986,-0.01119739,0.001482 68,-0.00265537,0.00052596,0.00027661,0.00038152,0.00025147,0.00012463, 0.00014373,-0.00006464,0.00051718,0.00006952,0.00034737,-0.00014853,0. 00031523,-0.00014201,0.00062464,0.00022338,0.00093177,-0.00000368,-0.0 0024402,-0.00095783,-0.00009853,0.00008194,0.00015881,0.00000769,-0.00 013127,-0.00003576,0.00021864,-0.00020962,0.00012074,-0.00007453,-0.00 002113,0.00008149,-0.00006759,-0.00001498,0.00002674,-0.00003359,-0.00 002590,-0.00003326,0.00009152,-0.00020541,0.00019363,-0.00022526,-0.00 029114,0.00035200,0.00325877,0.00252116,0.00393772,-0.08196552,-0.0565 5396,-0.26544093,0.00019505,0.00001600,0.00224066,0.00052622,-0.000322 78,0.00062965,-0.00644083,-0.00435357,-0.01791192,0.08494497,0.0624865 3,0.28598575||-0.00012395,0.00002628,0.00005496,-0.00005899,-0.0000217 6,-0.00003752,0.00001804,-0.00003034,0.00008728,0.00005338,0.00002025, -0.00004445,0.00008013,0.00010625,0.00004015,0.00001298,-0.00005294,-0 .00010547,0.00000343,-0.00000881,-0.00000712,0.00002979,-0.00003197,-0 .00001648,0.00000824,-0.00001223,0.00001857,0.00000757,-0.00001907,0.0 0000422,-0.00001430,0.00002998,-0.00003889,-0.00000284,-0.00004465,-0. 00001418,0.00000444,-0.00001375,0.00001847,0.00000180,-0.00000907,-0.0 0000708,0.00000659,-0.00000983,0.00003935,0.00001044,-0.00001929,0.000 04305,-0.00010590,-0.00002261,-0.00000966,0.00009212,0.00005425,-0.000 02020,0.00000800,0.00002123,0.00000375,0.00002252,0.00002385,-0.000008 21,-0.00003318,0.00000201,-0.00000535,-0.00002031,0.00001222,0.0000048 2|||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 2 hours 4 minutes 36.0 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 12:57:33 2010.