Entering Gaussian System, Link 0=g03 Input=c00042.gjf Output=c00042.log Initial command: l1.exe .\gxx.inp c00042.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3348. 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 19-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; -------------- p-Nitroaniline -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.36923 -1.20811 -0.00014 C 0.01503 -1.21586 0.00008 C -2.08311 0.01193 -0.00028 H 0.5708 -2.14565 0.0002 C 0.7114 -0.00407 0.00017 C -1.35531 1.22371 -0.00018 C 0.02895 1.21561 0.00003 H -1.91556 -2.14793 -0.00023 N -3.45073 0.01976 -0.00078 H -3.97734 -0.83858 0.00118 H -3.96747 0.88407 0.00109 H -1.89084 2.16973 -0.0003 H 0.59533 2.13898 0.00011 N 2.16512 -0.0124 0.00043 O 2.74987 1.07553 0.0001 O 2.73737 -1.10695 0.00019 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 -1.369233 -1.208109 -0.000136 2 6 0 0.015033 -1.215860 0.000078 3 6 0 -2.083107 0.011927 -0.000276 4 1 0 0.570803 -2.145653 0.000200 5 6 0 0.711401 -0.004072 0.000168 6 6 0 -1.355310 1.223709 -0.000181 7 6 0 0.028954 1.215609 0.000028 8 1 0 -1.915564 -2.147934 -0.000231 9 7 0 -3.450729 0.019757 -0.000784 10 1 0 -3.977336 -0.838578 0.001182 11 1 0 -3.967473 0.884066 0.001091 12 1 0 -1.890844 2.169729 -0.000301 13 1 0 0.595333 2.138978 0.000111 14 7 0 2.165118 -0.012397 0.000432 15 8 0 2.749871 1.075528 0.000104 16 8 0 2.737370 -1.106948 0.000186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384288 0.000000 3 C 1.413543 2.430977 0.000000 4 H 2.154699 1.083234 3.420290 0.000000 5 C 2.403901 1.397626 2.794553 2.146191 0.000000 6 C 2.431858 2.798095 1.413543 3.881045 2.403901 7 C 2.798095 2.431509 2.430977 3.404656 1.397625 8 H 1.087083 2.143821 2.166350 2.486367 3.390736 9 N 2.416668 3.679437 1.367645 4.567463 4.162199 10 H 2.634152 4.010156 2.076407 4.732231 4.762421 11 H 3.335873 4.502226 2.076407 5.456660 4.762421 12 H 3.417874 3.885174 2.166350 4.968121 3.390736 13 H 3.881045 3.404656 3.420290 4.284701 2.146191 14 N 3.731135 2.463979 4.248295 2.663198 1.453741 15 O 4.709779 3.567884 4.948628 3.889004 2.306707 16 O 4.107849 2.724515 4.948624 2.402691 2.306705 6 7 8 9 10 6 C 0.000000 7 C 1.384288 0.000000 8 H 3.417874 3.885174 0.000000 9 N 2.416668 3.679437 2.656242 0.000000 10 H 3.335873 4.502227 2.442401 1.007004 0.000000 11 H 2.634151 4.010156 3.661060 1.007004 1.722672 12 H 1.087083 2.143821 4.317734 2.656242 3.661060 13 H 2.154699 1.083234 4.968121 4.567463 5.456660 14 N 3.731136 2.463980 4.605702 5.615940 6.197768 15 O 4.107855 2.724521 5.670714 6.289841 6.994220 16 O 4.709777 3.567884 4.767961 6.289837 6.720067 11 12 13 14 15 11 H 0.000000 12 H 2.442400 0.000000 13 H 4.732230 2.486367 0.000000 14 N 6.197768 4.605703 2.663201 0.000000 15 O 6.720072 4.767967 2.402698 1.235118 0.000000 16 O 6.994217 5.670713 3.889005 1.235118 2.182513 16 16 O 0.000000 Stoichiometry C6H6N2O2 Framework group C1[X(C6H6N2O2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362293 -1.215929 -0.000136 2 6 0 0.021994 -1.215754 0.000078 3 6 0 -2.083141 0.000000 -0.000276 4 1 0 0.583078 -2.142350 0.000200 5 6 0 0.711412 0.000001 0.000168 6 6 0 -1.362294 1.215929 -0.000181 7 6 0 0.021993 1.215755 0.000028 8 1 0 -1.903234 -2.158867 -0.000231 9 7 0 -3.450786 0.000000 -0.000784 10 1 0 -3.972469 -0.861337 0.001182 11 1 0 -3.972470 0.861335 0.001091 12 1 0 -1.903236 2.158867 -0.000301 13 1 0 0.583076 2.142352 0.000111 14 7 0 2.165154 0.000000 0.000432 15 8 0 2.743668 1.091255 0.000104 16 8 0 2.743664 -1.091257 0.000186 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9118224 0.8218860 0.6791868 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.574361345816 -2.297772337755 -0.000256755010 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.574361345816 -2.297772337755 -0.000256755010 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.574361345816 -2.297772337755 -0.000256755010 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.574361345816 -2.297772337755 -0.000256755010 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.041563049141 -2.297441671529 0.000147157699 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.041563049141 -2.297441671529 0.000147157699 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.041563049141 -2.297441671529 0.000147157699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.041563049141 -2.297441671529 0.000147157699 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.936565845395 0.000000000000 -0.000521210844 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 -3.936565845395 0.000000000000 -0.000521210844 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 -3.936565845395 0.000000000000 -0.000521210844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.936565845395 0.000000000000 -0.000521210844 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 1.101858179314 -4.048454152170 0.000377644761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 1.101858179314 -4.048454152170 0.000377644761 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.344374789943 0.000002116510 0.000317762931 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 16 SP 3 bf 49 - 52 1.344374789943 0.000002116510 0.000317762931 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 17 SP 1 bf 53 - 56 1.344374789943 0.000002116510 0.000317762931 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.344374789943 0.000002116510 0.000317762931 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -2.574363428520 2.297773245820 -0.000342117341 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 20 SP 3 bf 64 - 67 -2.574363428520 2.297773245820 -0.000342117341 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 21 SP 1 bf 68 - 71 -2.574363428520 2.297773245820 -0.000342117341 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -2.574363428520 2.297773245820 -0.000342117341 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 0.041561315168 2.297444529429 0.000053635909 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 C7 Shell 24 SP 3 bf 79 - 82 0.041561315168 2.297444529429 0.000053635909 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 C7 Shell 25 SP 1 bf 83 - 86 0.041561315168 2.297444529429 0.000053635909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 0.041561315168 2.297444529429 0.000053635909 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.596591556255 -4.079667278908 -0.000435608518 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 -3.596591556255 -4.079667278908 -0.000435608518 0.1612777588D+00 0.1000000000D+01 Atom N9 Shell 29 S 6 bf 95 - 95 -6.521040395247 0.000000000000 -0.001481196218 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N9 Shell 30 SP 3 bf 96 - 99 -6.521040395247 0.000000000000 -0.001481196218 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N9 Shell 31 SP 1 bf 100 - 103 -6.521040395247 0.000000000000 -0.001481196218 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N9 Shell 32 D 1 bf 104 - 109 -6.521040395247 0.000000000000 -0.001481196218 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 -7.506879269355 -1.627690755156 0.002233477504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 -7.506879269355 -1.627690755156 0.002233477504 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 -7.506880016325 1.627688045240 0.002061400025 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 -7.506880016325 1.627688045240 0.002061400025 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -3.596594974827 4.079667416090 -0.000569091232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -3.596594974827 4.079667416090 -0.000569091232 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 1.101854884515 4.048457748658 0.000210639647 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 1.101854884515 4.048457748658 0.000210639647 0.1612777588D+00 0.1000000000D+01 Atom N14 Shell 41 S 6 bf 118 - 118 4.091547950923 0.000000000000 0.000816422143 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N14 Shell 42 SP 3 bf 119 - 122 4.091547950923 0.000000000000 0.000816422143 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N14 Shell 43 SP 1 bf 123 - 126 4.091547950923 0.000000000000 0.000816422143 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N14 Shell 44 D 1 bf 127 - 132 4.091547950923 0.000000000000 0.000816422143 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 45 S 6 bf 133 - 133 5.184780927528 2.062173762691 0.000197204450 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 46 SP 3 bf 134 - 137 5.184780927528 2.062173762691 0.000197204450 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 47 SP 1 bf 138 - 141 5.184780927528 2.062173762691 0.000197204450 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 48 D 1 bf 142 - 147 5.184780927528 2.062173762691 0.000197204450 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 49 S 6 bf 148 - 148 5.184772654481 -2.062177256061 0.000350810083 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 50 SP 3 bf 149 - 152 5.184772654481 -2.062177256061 0.000350810083 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 51 SP 1 bf 153 - 156 5.184772654481 -2.062177256061 0.000350810083 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 52 D 1 bf 157 - 162 5.184772654481 -2.062177256061 0.000350810083 0.8000000000D+00 0.1000000000D+01 There are 162 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.8236434996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) (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) (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) = -492.108114662 A.U. after 15 cycles Convg = 0.8638D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 44 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.66D-15 Conv= 1.00D-12. Inverted reduced A of dimension 295 with in-core refinement. Isotropic polarizability for W= 0.000000 86.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16009 -19.16007 -14.55304 -14.37420 -10.26195 Alpha occ. eigenvalues -- -10.23246 -10.21253 -10.21252 -10.20589 -10.20588 Alpha occ. eigenvalues -- -1.20239 -1.02877 -0.95010 -0.87055 -0.78524 Alpha occ. eigenvalues -- -0.76808 -0.68676 -0.63869 -0.59475 -0.55423 Alpha occ. eigenvalues -- -0.54817 -0.52853 -0.51237 -0.49111 -0.46132 Alpha occ. eigenvalues -- -0.45005 -0.44182 -0.41624 -0.40601 -0.36390 Alpha occ. eigenvalues -- -0.33375 -0.29112 -0.29022 -0.27159 -0.27098 Alpha occ. eigenvalues -- -0.22454 Alpha virt. eigenvalues -- -0.06856 -0.01723 0.02577 0.05469 0.09087 Alpha virt. eigenvalues -- 0.09788 0.15201 0.15729 0.15849 0.18890 Alpha virt. eigenvalues -- 0.20571 0.23710 0.27813 0.28554 0.31451 Alpha virt. eigenvalues -- 0.32978 0.34697 0.38588 0.48752 0.49423 Alpha virt. eigenvalues -- 0.50290 0.51901 0.54857 0.55841 0.56589 Alpha virt. eigenvalues -- 0.57094 0.57975 0.58558 0.60718 0.64201 Alpha virt. eigenvalues -- 0.64214 0.65467 0.65729 0.72051 0.72894 Alpha virt. eigenvalues -- 0.74399 0.78059 0.79760 0.80479 0.82378 Alpha virt. eigenvalues -- 0.82644 0.85160 0.85618 0.86952 0.88993 Alpha virt. eigenvalues -- 0.94738 0.95138 0.96445 0.97216 0.99683 Alpha virt. eigenvalues -- 0.99906 1.01733 1.08097 1.08753 1.13555 Alpha virt. eigenvalues -- 1.15121 1.20454 1.22253 1.23373 1.28479 Alpha virt. eigenvalues -- 1.32716 1.35409 1.39830 1.41035 1.41688 Alpha virt. eigenvalues -- 1.43218 1.43918 1.45400 1.48899 1.55062 Alpha virt. eigenvalues -- 1.59816 1.63570 1.70956 1.72971 1.74381 Alpha virt. eigenvalues -- 1.77078 1.77481 1.82586 1.83957 1.84034 Alpha virt. eigenvalues -- 1.89094 1.92381 1.96136 1.96440 1.97994 Alpha virt. eigenvalues -- 1.98678 2.04285 2.06885 2.11288 2.12964 Alpha virt. eigenvalues -- 2.14867 2.16019 2.22020 2.23228 2.26231 Alpha virt. eigenvalues -- 2.29591 2.34645 2.39209 2.42849 2.48115 Alpha virt. eigenvalues -- 2.51277 2.54032 2.58920 2.61219 2.70057 Alpha virt. eigenvalues -- 2.71667 2.71794 2.75944 2.83438 2.86906 Alpha virt. eigenvalues -- 2.90516 2.92460 3.02966 3.07318 3.20925 Alpha virt. eigenvalues -- 3.41728 3.73558 3.80310 3.93934 3.98480 Alpha virt. eigenvalues -- 4.07198 4.10142 4.14492 4.30897 4.39707 Alpha virt. eigenvalues -- 4.71203 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16009 -19.16007 -14.55304 -14.37420 -10.26195 1 1 C 1S 0.00000 0.00002 0.00000 0.00000 0.00400 2 2S -0.00003 0.00009 0.00003 0.00003 -0.00059 3 2PX 0.00001 0.00002 -0.00001 0.00000 0.00009 4 2PY -0.00002 0.00000 -0.00001 -0.00001 -0.00029 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00019 -0.00063 -0.00068 0.00054 0.01163 7 3PX -0.00080 -0.00050 -0.00029 0.00035 0.00202 8 3PY 0.00097 0.00019 -0.00015 0.00039 0.00630 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00002 0.00000 -0.00007 -0.00037 11 4YY 0.00001 0.00001 0.00000 -0.00001 -0.00030 12 4ZZ 0.00000 0.00005 0.00001 -0.00001 -0.00031 13 4XY 0.00000 0.00000 -0.00001 0.00004 0.00013 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 0.00001 0.00001 0.00000 0.00000 0.00008 17 2S 0.00007 0.00007 0.00004 0.00001 0.00021 18 2PX -0.00001 0.00005 0.00002 0.00000 0.00007 19 2PY -0.00002 0.00003 -0.00001 -0.00001 -0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00213 -0.00040 0.00060 -0.00047 -0.00677 22 3PX -0.00151 -0.00059 -0.00054 0.00017 0.00226 23 3PY -0.00178 -0.00114 0.00028 -0.00017 -0.00351 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00005 -0.00005 0.00001 0.00007 26 4YY -0.00008 -0.00006 -0.00003 0.00000 0.00001 27 4ZZ 0.00002 0.00005 0.00000 0.00000 0.00005 28 4XY -0.00005 -0.00002 -0.00003 0.00001 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00004 0.99290 32 2S 0.00000 0.00000 -0.00001 0.00024 0.04940 33 2PX 0.00000 -0.00001 -0.00001 -0.00030 -0.00045 34 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00021 0.00025 -0.00092 -0.01969 37 3PX 0.00000 0.00007 0.00026 -0.00052 -0.00938 38 3PY 0.00130 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00002 0.00000 0.00014 -0.00862 41 4YY 0.00000 -0.00001 0.00000 0.00005 -0.00913 42 4ZZ 0.00000 0.00001 0.00000 0.00000 -0.00938 43 4XY 0.00003 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 H 1S 0.00009 0.00007 0.00004 0.00000 -0.00014 47 2S -0.00050 -0.00056 0.00015 -0.00005 -0.00090 48 5 C 1S 0.00000 -0.00003 0.00002 0.00000 -0.00022 49 2S 0.00000 0.00000 0.00007 -0.00001 -0.00036 50 2PX 0.00000 -0.00004 0.00028 0.00000 0.00006 51 2PY 0.00005 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00131 -0.00070 0.00026 0.00568 54 3PX 0.00000 -0.00206 0.00047 -0.00017 -0.00438 55 3PY -0.00460 0.00001 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX 0.00000 -0.00025 0.00030 0.00000 -0.00008 58 4YY 0.00000 -0.00001 0.00004 -0.00001 0.00002 59 4ZZ 0.00000 -0.00005 0.00000 0.00000 -0.00013 60 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 0.00002 0.00000 0.00000 0.00400 64 2S 0.00003 0.00009 0.00003 0.00003 -0.00059 65 2PX -0.00001 0.00002 -0.00001 0.00000 0.00009 66 2PY -0.00002 0.00000 0.00001 0.00001 0.00029 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00019 -0.00063 -0.00068 0.00054 0.01163 69 3PX 0.00080 -0.00050 -0.00029 0.00035 0.00202 70 3PY 0.00097 -0.00020 0.00015 -0.00039 -0.00630 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XX 0.00001 -0.00002 0.00000 -0.00007 -0.00037 73 4YY -0.00001 0.00001 0.00000 -0.00001 -0.00030 74 4ZZ 0.00000 0.00005 0.00001 -0.00001 -0.00031 75 4XY 0.00000 0.00000 0.00001 -0.00004 -0.00013 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S -0.00001 0.00001 0.00000 0.00000 0.00008 79 2S -0.00007 0.00007 0.00004 0.00001 0.00021 80 2PX 0.00001 0.00005 0.00002 0.00000 0.00007 81 2PY -0.00002 -0.00003 0.00001 0.00001 0.00001 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00213 -0.00041 0.00060 -0.00047 -0.00677 84 3PX 0.00151 -0.00059 -0.00054 0.00017 0.00226 85 3PY -0.00177 0.00114 -0.00028 0.00017 0.00351 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX -0.00001 0.00005 -0.00005 0.00001 0.00007 88 4YY 0.00008 -0.00006 -0.00003 0.00000 0.00001 89 4ZZ -0.00002 0.00005 0.00000 0.00000 0.00005 90 4XY -0.00005 0.00002 0.00003 -0.00001 0.00001 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00003 0.00002 0.00000 0.00002 0.00010 94 2S 0.00015 -0.00001 -0.00005 0.00020 0.00163 95 9 N 1S 0.00000 0.00000 0.00000 0.99262 -0.00011 96 2S 0.00000 0.00002 0.00000 0.03486 0.00024 97 2PX 0.00000 0.00001 0.00000 -0.00002 -0.00031 98 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00010 0.00412 -0.00241 101 3PX 0.00000 -0.00008 0.00001 -0.00021 -0.00188 102 3PY -0.00024 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 -0.00001 0.00000 -0.00844 -0.00079 105 4YY 0.00000 0.00001 0.00000 -0.00835 0.00002 106 4ZZ 0.00000 0.00002 0.00000 -0.00842 0.00017 107 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.00002 0.00000 0.00000 0.00031 0.00005 111 2S -0.00008 -0.00004 -0.00001 -0.00061 -0.00036 112 11 H 1S 0.00002 0.00000 0.00000 0.00031 0.00005 113 2S 0.00008 -0.00004 -0.00001 -0.00061 -0.00036 114 12 H 1S -0.00003 0.00002 0.00000 0.00002 0.00010 115 2S -0.00015 -0.00001 -0.00005 0.00020 0.00163 116 13 H 1S -0.00009 0.00007 0.00004 0.00000 -0.00014 117 2S 0.00050 -0.00057 0.00015 -0.00005 -0.00090 118 14 N 1S 0.00000 0.00006 0.99283 0.00000 -0.00003 119 2S 0.00000 0.00061 0.03440 0.00000 -0.00015 120 2PX 0.00000 0.00019 0.00047 0.00000 0.00001 121 2PY -0.00027 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00001 -0.00321 0.00285 0.00006 0.00182 124 3PX -0.00001 -0.00276 -0.00029 -0.00001 -0.00061 125 3PY 0.00579 -0.00001 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00007 -0.00819 0.00000 -0.00004 128 4YY 0.00000 -0.00093 -0.00790 0.00000 -0.00004 129 4ZZ 0.00000 0.00014 -0.00810 0.00000 -0.00008 130 4XY 0.00070 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S -0.70052 0.70351 -0.00003 0.00000 0.00000 134 2S -0.01811 0.01836 0.00023 0.00000 -0.00001 135 2PX 0.00044 -0.00046 -0.00009 0.00000 0.00000 136 2PY 0.00086 -0.00083 -0.00019 0.00000 0.00001 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S -0.01069 0.00903 -0.00017 -0.00002 -0.00004 139 3PX 0.00111 -0.00046 0.00000 0.00001 0.00005 140 3PY 0.00139 -0.00112 -0.00010 0.00001 0.00003 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00561 -0.00549 0.00003 0.00000 -0.00001 143 4YY 0.00530 -0.00536 -0.00002 0.00000 0.00000 144 4ZZ 0.00570 -0.00568 0.00007 0.00000 0.00000 145 4XY -0.00020 0.00024 -0.00009 0.00000 -0.00001 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.70348 0.70055 -0.00003 0.00000 0.00000 149 2S 0.01819 0.01828 0.00023 0.00000 -0.00001 150 2PX -0.00044 -0.00046 -0.00009 0.00000 0.00000 151 2PY 0.00087 0.00083 0.00019 0.00000 -0.00001 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.01073 0.00899 -0.00017 -0.00002 -0.00004 154 3PX -0.00112 -0.00046 0.00000 0.00001 0.00005 155 3PY 0.00140 0.00111 0.00010 -0.00001 -0.00003 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX -0.00563 -0.00547 0.00003 0.00000 -0.00001 158 4YY -0.00532 -0.00533 -0.00002 0.00000 0.00000 159 4ZZ -0.00573 -0.00565 0.00007 0.00000 0.00000 160 4XY -0.00020 -0.00024 0.00009 0.00000 0.00001 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.23246 -10.21253 -10.21252 -10.20589 -10.20588 1 1 C 1S 0.00017 -0.03157 0.03118 0.70169 0.70095 2 2S 0.00015 -0.00118 0.00093 0.03533 0.03534 3 2PX -0.00007 0.00024 -0.00027 0.00004 0.00006 4 2PY -0.00003 0.00002 -0.00006 0.00026 0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00604 -0.00447 0.00847 -0.01242 -0.01741 7 3PX -0.00197 -0.00102 0.00313 -0.00034 -0.00300 8 3PY -0.00279 -0.00146 0.00330 -0.00267 -0.00479 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00008 0.00058 -0.00060 -0.00652 -0.00644 11 4YY 0.00002 0.00045 -0.00047 -0.00662 -0.00649 12 4ZZ 0.00004 0.00042 -0.00051 -0.00672 -0.00670 13 4XY 0.00002 -0.00002 0.00002 -0.00002 -0.00007 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 0.01321 -0.69844 0.70406 -0.03204 -0.03144 17 2S -0.00010 -0.03510 0.03544 -0.00204 -0.00225 18 2PX -0.00009 0.00010 -0.00010 0.00026 0.00027 19 2PY -0.00029 -0.00029 0.00025 -0.00003 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01043 0.01220 -0.01676 0.00602 0.01003 22 3PX -0.00205 -0.00027 0.00261 -0.00097 -0.00362 23 3PY 0.00536 0.00262 -0.00478 0.00187 0.00368 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00045 0.00650 -0.00646 0.00003 0.00001 26 4YY -0.00039 0.00658 -0.00651 0.00015 0.00011 27 4ZZ -0.00038 0.00671 -0.00674 0.00018 0.00009 28 4XY -0.00015 -0.00002 0.00007 -0.00002 -0.00004 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 0.00008 0.00000 -0.00028 0.00000 -0.00634 32 2S -0.00034 0.00000 0.00015 0.00000 -0.00119 33 2PX -0.00008 0.00000 -0.00004 0.00000 -0.00028 34 2PY 0.00000 -0.00003 0.00000 0.00044 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00439 -0.00002 -0.00577 0.00001 0.01254 37 3PX 0.00413 -0.00001 -0.00294 0.00000 0.00658 38 3PY 0.00000 -0.00179 0.00001 -0.00427 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00008 0.00000 0.00004 0.00000 -0.00040 41 4YY 0.00001 0.00000 0.00004 0.00000 -0.00065 42 4ZZ -0.00013 0.00000 0.00006 0.00000 -0.00026 43 4XY 0.00000 0.00001 0.00000 0.00011 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 H 1S 0.00011 0.00028 -0.00037 0.00001 0.00011 47 2S 0.00130 -0.00083 0.00017 0.00023 0.00101 48 5 C 1S 0.99262 -0.00008 -0.01936 0.00000 0.00072 49 2S 0.04970 -0.00001 -0.00187 0.00000 0.00024 50 2PX 0.00050 0.00000 0.00031 0.00000 0.00002 51 2PY 0.00000 -0.00047 0.00000 -0.00005 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.01777 0.00005 0.01336 0.00000 -0.00686 54 3PX 0.00826 -0.00002 -0.00588 0.00000 0.00341 55 3PY 0.00000 0.00449 -0.00002 0.00283 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX -0.00892 0.00000 -0.00022 0.00000 0.00009 58 4YY -0.00918 0.00000 -0.00049 0.00000 0.00010 59 4ZZ -0.00954 0.00000 -0.00012 0.00000 0.00007 60 4XY 0.00000 0.00009 0.00000 0.00002 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00017 0.03183 0.03092 -0.70090 0.70174 64 2S 0.00015 0.00119 0.00092 -0.03529 0.03538 65 2PX -0.00007 -0.00024 -0.00026 -0.00004 0.00006 66 2PY 0.00003 0.00002 0.00006 0.00026 -0.00020 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00604 0.00454 0.00843 0.01240 -0.01742 69 3PX -0.00197 0.00105 0.00312 0.00034 -0.00300 70 3PY 0.00279 -0.00149 -0.00328 -0.00267 0.00479 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XX 0.00008 -0.00059 -0.00060 0.00652 -0.00645 73 4YY 0.00002 -0.00046 -0.00046 0.00662 -0.00650 74 4ZZ 0.00004 -0.00043 -0.00051 0.00671 -0.00671 75 4XY -0.00002 -0.00002 -0.00002 -0.00002 0.00007 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.01321 0.70413 0.69837 0.03200 -0.03148 79 2S -0.00010 0.03539 0.03515 0.00204 -0.00225 80 2PX -0.00009 -0.00010 -0.00010 -0.00026 0.00027 81 2PY 0.00029 -0.00029 -0.00025 -0.00003 0.00008 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.01043 -0.01233 -0.01666 -0.00601 0.01004 84 3PX -0.00205 0.00029 0.00261 0.00097 -0.00362 85 3PY -0.00536 0.00266 0.00475 0.00186 -0.00369 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX -0.00045 -0.00655 -0.00641 -0.00003 0.00001 88 4YY -0.00039 -0.00664 -0.00645 -0.00015 0.00011 89 4ZZ -0.00038 -0.00676 -0.00669 -0.00018 0.00009 90 4XY 0.00015 -0.00002 -0.00007 -0.00002 0.00004 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00009 0.00002 0.00007 -0.00028 -0.00038 94 2S -0.00065 -0.00031 0.00097 0.00081 0.00018 95 9 N 1S -0.00003 0.00000 -0.00001 0.00000 -0.00002 96 2S -0.00014 0.00000 -0.00006 0.00000 -0.00018 97 2PX 0.00001 0.00000 -0.00002 0.00000 0.00001 98 2PY 0.00000 -0.00004 0.00000 -0.00003 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00187 0.00000 -0.00026 0.00000 0.00156 101 3PX 0.00064 0.00000 0.00017 0.00000 0.00053 102 3PY 0.00000 0.00064 0.00000 0.00070 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.00002 0.00000 0.00002 0.00000 0.00009 105 4YY -0.00006 0.00000 -0.00003 0.00000 0.00004 106 4ZZ -0.00007 0.00000 -0.00005 0.00000 -0.00008 107 4XY 0.00000 0.00004 0.00000 -0.00001 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.00003 0.00010 -0.00001 0.00008 -0.00004 111 2S 0.00004 0.00013 0.00006 0.00010 0.00012 112 11 H 1S -0.00003 -0.00010 -0.00001 -0.00008 -0.00004 113 2S 0.00004 -0.00013 0.00006 -0.00010 0.00012 114 12 H 1S -0.00009 -0.00002 0.00007 0.00028 -0.00038 115 2S -0.00065 0.00032 0.00096 -0.00081 0.00018 116 13 H 1S 0.00011 -0.00029 -0.00037 -0.00001 0.00011 117 2S 0.00130 0.00083 0.00016 -0.00023 0.00101 118 14 N 1S -0.00005 0.00000 0.00000 0.00000 -0.00001 119 2S 0.00034 0.00000 -0.00011 0.00000 -0.00003 120 2PX 0.00006 0.00000 -0.00002 0.00000 0.00001 121 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00154 0.00000 0.00057 0.00000 -0.00073 124 3PX 0.00300 0.00000 -0.00024 0.00000 -0.00027 125 3PY 0.00000 -0.00114 0.00000 -0.00139 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.00069 0.00000 0.00010 0.00000 -0.00002 128 4YY -0.00010 0.00000 0.00000 0.00000 -0.00007 129 4ZZ 0.00018 0.00000 -0.00003 0.00000 -0.00003 130 4XY 0.00000 -0.00006 0.00000 -0.00001 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 134 2S 0.00012 -0.00004 -0.00009 -0.00004 -0.00008 135 2PX 0.00002 -0.00001 0.00002 -0.00002 0.00001 136 2PY -0.00006 0.00000 0.00001 0.00000 -0.00001 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S -0.00110 0.00056 0.00037 0.00069 0.00041 139 3PX -0.00041 -0.00009 -0.00015 -0.00011 -0.00006 140 3PY 0.00047 -0.00025 -0.00009 -0.00026 -0.00015 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00028 -0.00002 -0.00002 -0.00002 -0.00005 143 4YY 0.00006 0.00001 -0.00008 0.00000 -0.00001 144 4ZZ 0.00008 -0.00002 -0.00006 0.00000 -0.00007 145 4XY 0.00013 0.00003 0.00002 0.00003 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00004 0.00001 -0.00002 0.00001 -0.00002 149 2S 0.00012 0.00004 -0.00009 0.00004 -0.00008 150 2PX 0.00002 0.00001 0.00002 0.00002 0.00001 151 2PY 0.00006 0.00000 -0.00001 0.00000 0.00001 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00110 -0.00056 0.00037 -0.00069 0.00041 154 3PX -0.00041 0.00009 -0.00015 0.00011 -0.00007 155 3PY -0.00047 -0.00025 0.00009 -0.00026 0.00015 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00028 0.00002 -0.00002 0.00002 -0.00005 158 4YY 0.00006 -0.00001 -0.00008 0.00000 -0.00001 159 4ZZ 0.00008 0.00002 -0.00006 0.00000 -0.00007 160 4XY -0.00013 0.00003 -0.00002 0.00003 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.20239 -1.02877 -0.95010 -0.87055 -0.78524 1 1 C 1S -0.00029 0.00069 -0.04236 -0.06615 -0.08095 2 2S 0.00218 -0.00092 0.08186 0.12572 0.15698 3 2PX 0.00155 -0.00123 -0.02053 0.04897 -0.01210 4 2PY 0.00084 0.00021 0.03490 0.03128 0.04807 5 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 6 3S 0.01454 -0.00321 0.01079 0.09180 0.10777 7 3PX 0.00259 0.00932 -0.03419 0.01331 -0.00409 8 3PY 0.00232 -0.01072 -0.01331 0.00496 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4XX -0.00018 -0.00028 0.00202 0.00343 -0.00225 11 4YY 0.00021 -0.00007 0.00305 0.00078 0.00493 12 4ZZ 0.00046 0.00011 -0.00474 -0.00753 -0.00851 13 4XY 0.00011 0.00010 -0.00398 0.00222 -0.00139 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00428 0.00485 -0.01877 -0.09596 0.00164 17 2S 0.01104 -0.01009 0.03523 0.18590 -0.00504 18 2PX 0.00667 -0.00580 -0.01407 -0.00957 -0.09372 19 2PY 0.00463 -0.00163 0.01131 0.06271 -0.03205 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 21 3S -0.02511 0.02604 0.05300 0.09619 0.00172 22 3PX 0.01532 0.01830 -0.01657 0.01200 -0.01737 23 3PY -0.02317 0.01904 0.00494 -0.00480 0.00675 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00212 -0.00036 0.00178 0.00174 0.00429 26 4YY -0.00041 -0.00029 0.00022 0.00431 -0.00488 27 4ZZ 0.00042 0.00045 -0.00223 -0.01076 -0.00010 28 4XY 0.00150 0.00028 -0.00048 0.00156 -0.00608 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 -0.00006 0.00000 -0.11548 -0.02904 -0.08333 32 2S 0.00130 0.00000 0.22954 0.05618 0.16852 33 2PX 0.00091 0.00000 -0.09667 0.09939 0.10219 34 2PY 0.00000 0.00043 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 36 3S -0.00305 0.00000 0.07987 0.03881 0.12012 37 3PX -0.01079 0.00000 0.07169 0.01047 0.03313 38 3PY 0.00000 -0.01537 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00001 0.00001 0.00003 40 4XX 0.00063 0.00000 0.01194 -0.00471 -0.00773 41 4YY -0.00008 0.00000 -0.00624 0.00555 0.00686 42 4ZZ 0.00027 0.00000 -0.01529 -0.00294 -0.00857 43 4XY 0.00000 -0.00023 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 H 1S 0.00192 -0.00528 0.00515 0.03604 -0.00732 47 2S -0.00888 0.00079 0.00045 -0.00358 0.00470 48 5 C 1S -0.02784 0.00000 -0.01571 -0.12491 0.10265 49 2S 0.05269 0.00000 0.03145 0.24533 -0.21046 50 2PX 0.04692 0.00000 -0.01212 -0.02782 -0.10855 51 2PY 0.00000 0.02399 0.00000 0.00000 0.00000 52 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 53 3S -0.01240 0.00000 0.01006 0.14064 -0.13318 54 3PX -0.09008 0.00000 0.01402 -0.04660 0.00333 55 3PY 0.00000 0.06272 0.00000 0.00000 0.00000 56 3PZ -0.00002 0.00000 0.00000 -0.00001 -0.00001 57 4XX 0.00894 0.00000 0.00097 0.00257 -0.00651 58 4YY -0.00275 0.00000 0.00050 0.00234 0.00468 59 4ZZ -0.00304 0.00000 -0.00166 -0.01417 0.01101 60 4XY 0.00000 0.00661 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S -0.00029 -0.00069 -0.04236 -0.06615 -0.08095 64 2S 0.00218 0.00092 0.08186 0.12572 0.15698 65 2PX 0.00155 0.00123 -0.02053 0.04897 -0.01210 66 2PY -0.00084 0.00021 -0.03490 -0.03128 -0.04807 67 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 68 3S 0.01454 0.00321 0.01079 0.09180 0.10777 69 3PX 0.00259 -0.00932 -0.03419 0.01331 -0.00409 70 3PY -0.00232 -0.01072 0.01331 -0.00496 0.00287 71 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 72 4XX -0.00018 0.00028 0.00202 0.00343 -0.00225 73 4YY 0.00021 0.00007 0.00305 0.00078 0.00493 74 4ZZ 0.00046 -0.00011 -0.00474 -0.00753 -0.00851 75 4XY -0.00011 0.00010 0.00398 -0.00222 0.00139 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S -0.00428 -0.00485 -0.01877 -0.09596 0.00164 79 2S 0.01104 0.01009 0.03523 0.18590 -0.00504 80 2PX 0.00667 0.00580 -0.01407 -0.00957 -0.09372 81 2PY -0.00463 -0.00163 -0.01131 -0.06271 0.03205 82 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 83 3S -0.02511 -0.02604 0.05300 0.09619 0.00172 84 3PX 0.01532 -0.01830 -0.01657 0.01200 -0.01737 85 3PY 0.02317 0.01904 -0.00494 0.00480 -0.00675 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00212 0.00036 0.00178 0.00174 0.00429 88 4YY -0.00041 0.00029 0.00022 0.00431 -0.00488 89 4ZZ 0.00042 -0.00045 -0.00223 -0.01076 -0.00010 90 4XY -0.00150 0.00028 0.00048 -0.00156 0.00608 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00002 -0.00049 0.01603 0.02219 0.03888 94 2S -0.00134 -0.00138 -0.00616 0.00085 0.00253 95 9 N 1S 0.00017 0.00000 -0.17731 0.06629 0.06296 96 2S 0.00089 0.00000 0.36361 -0.14045 -0.13680 97 2PX 0.00010 0.00000 0.04849 0.01600 0.07454 98 2PY 0.00000 -0.00008 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00033 -0.00015 -0.00019 100 3S -0.00801 0.00000 0.41243 -0.14610 -0.14312 101 3PX -0.00396 0.00000 0.03933 0.01030 0.04018 102 3PY 0.00000 0.00303 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00018 -0.00008 -0.00010 104 4XX -0.00005 0.00000 0.00976 -0.00027 0.00330 105 4YY 0.00038 0.00000 0.00877 -0.00564 -0.00791 106 4ZZ 0.00043 0.00000 -0.01877 0.00574 0.00458 107 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 -0.00003 0.00002 0.00003 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00013 0.00024 0.10025 -0.04773 -0.06272 111 2S -0.00045 0.00102 0.00420 -0.00250 -0.00732 112 11 H 1S 0.00013 -0.00024 0.10025 -0.04773 -0.06272 113 2S -0.00045 -0.00102 0.00420 -0.00250 -0.00732 114 12 H 1S 0.00002 0.00049 0.01603 0.02219 0.03888 115 2S -0.00134 0.00138 -0.00616 0.00085 0.00253 116 13 H 1S 0.00192 0.00528 0.00515 0.03604 -0.00732 117 2S -0.00888 -0.00079 0.00045 -0.00358 0.00470 118 14 N 1S -0.16414 0.00000 -0.00018 -0.01865 0.05319 119 2S 0.35422 0.00000 0.00124 0.03628 -0.12147 120 2PX 0.08717 0.00000 -0.01096 -0.13622 0.23694 121 2PY 0.00000 0.32272 0.00000 0.00000 0.00000 122 2PZ -0.00006 -0.00001 0.00000 0.00000 -0.00001 123 3S 0.24230 0.00000 -0.00772 0.08375 -0.15651 124 3PX -0.06827 0.00000 0.00027 -0.05840 0.08369 125 3PY 0.00000 -0.00870 0.00000 0.00000 0.00000 126 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00001 127 4XX -0.00634 0.00000 0.00089 0.00743 -0.00768 128 4YY 0.01260 0.00000 -0.00054 -0.00815 0.01215 129 4ZZ -0.02129 0.00000 0.00031 -0.00189 0.00197 130 4XY 0.00000 0.02736 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 132 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 133 15 O 1S -0.10664 -0.14293 0.00260 0.02878 -0.04891 134 2S 0.23405 0.31471 -0.00632 -0.06699 0.11286 135 2PX -0.05605 -0.07234 -0.00045 -0.01387 0.03848 136 2PY -0.11436 -0.09643 0.00248 0.02245 -0.02061 137 2PZ 0.00003 0.00004 0.00000 -0.00001 0.00001 138 3S 0.19222 0.32136 -0.00427 -0.06592 0.12789 139 3PX -0.01669 -0.04111 -0.00072 -0.00127 0.01250 140 3PY -0.04863 -0.04773 0.00072 0.00830 -0.00952 141 3PZ 0.00001 0.00002 0.00000 0.00000 0.00000 142 4XX -0.00397 -0.00060 0.00015 0.00305 -0.00675 143 4YY 0.01701 0.00215 -0.00049 -0.00318 0.00310 144 4ZZ -0.00661 -0.00782 -0.00014 -0.00023 0.00043 145 4XY 0.01203 0.01264 0.00003 0.00069 -0.00428 146 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 147 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00000 148 16 O 1S -0.10664 0.14293 0.00260 0.02878 -0.04891 149 2S 0.23405 -0.31470 -0.00632 -0.06699 0.11286 150 2PX -0.05605 0.07234 -0.00045 -0.01387 0.03848 151 2PY 0.11436 -0.09643 -0.00248 -0.02245 0.02061 152 2PZ 0.00002 -0.00003 0.00000 0.00000 0.00000 153 3S 0.19222 -0.32136 -0.00427 -0.06592 0.12789 154 3PX -0.01669 0.04111 -0.00072 -0.00127 0.01250 155 3PY 0.04863 -0.04773 -0.00072 -0.00830 0.00952 156 3PZ 0.00001 -0.00002 0.00000 0.00000 0.00000 157 4XX -0.00397 0.00060 0.00015 0.00305 -0.00675 158 4YY 0.01701 -0.00215 -0.00049 -0.00318 0.00310 159 4ZZ -0.00661 0.00782 -0.00014 -0.00023 0.00043 160 4XY -0.01203 0.01264 -0.00003 -0.00069 0.00428 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.76808 -0.68676 -0.63869 -0.59475 -0.55423 1 1 C 1S -0.11398 -0.01400 0.07398 -0.06629 -0.00097 2 2S 0.22418 0.02849 -0.15083 0.13563 0.00385 3 2PX 0.05507 -0.11901 0.12746 0.04823 -0.02980 4 2PY -0.00795 0.06279 -0.01045 -0.12038 -0.15159 5 2PZ 0.00001 -0.00003 0.00002 0.00003 -0.00003 6 3S 0.16538 0.04865 -0.12332 0.15467 -0.02534 7 3PX -0.00621 -0.01428 0.06809 0.01552 -0.03323 8 3PY -0.00689 0.01328 0.00772 -0.03142 -0.06374 9 3PZ 0.00000 -0.00001 0.00000 0.00002 -0.00003 10 4XX 0.00618 -0.00658 0.00581 -0.00089 0.00494 11 4YY -0.00228 0.00766 -0.00425 -0.00085 -0.00228 12 4ZZ -0.01114 -0.00115 0.00637 -0.00501 0.00041 13 4XY 0.00201 -0.00558 -0.00019 0.00554 -0.00209 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 -0.11201 0.07814 -0.08680 -0.00431 -0.02913 17 2S 0.22153 -0.15454 0.17854 0.01201 0.05861 18 2PX -0.05931 0.01315 0.09412 -0.11427 0.06144 19 2PY -0.00654 -0.01397 0.00452 -0.14011 -0.16117 20 2PZ -0.00001 0.00000 0.00002 -0.00001 0.00000 21 3S 0.16774 -0.15108 0.14524 -0.03154 0.11230 22 3PX -0.00872 0.01586 0.05594 -0.00444 -0.00036 23 3PY -0.01301 -0.00924 -0.01330 -0.07325 -0.03169 24 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 25 4XX 0.00619 0.00450 -0.00555 0.00905 0.00122 26 4YY -0.00278 -0.00389 0.00317 -0.00904 0.00052 27 4ZZ -0.01111 0.00771 -0.00734 0.00036 -0.00215 28 4XY -0.00216 0.00245 -0.00116 -0.00222 -0.00175 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 -0.10406 0.00000 0.06605 0.00031 32 2S 0.00000 0.22318 0.00000 -0.14551 0.00203 33 2PX 0.00000 0.00846 0.00000 0.09142 -0.22833 34 2PY -0.12832 0.00000 0.22740 0.00000 0.00000 35 2PZ 0.00000 -0.00005 0.00000 0.00010 -0.00015 36 3S 0.00000 0.15163 0.00000 -0.10198 -0.00350 37 3PX 0.00000 -0.01645 0.00000 -0.00998 -0.01918 38 3PY -0.01419 0.00000 0.02399 0.00000 0.00000 39 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 40 4XX 0.00000 -0.00715 0.00000 -0.00304 0.00331 41 4YY 0.00000 0.00118 0.00000 0.01204 -0.00248 42 4ZZ 0.00000 -0.00962 0.00000 0.00701 -0.00197 43 4XY -0.00960 0.00000 0.00196 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.06314 -0.04981 0.08489 0.02804 0.11044 47 2S 0.00695 -0.02048 0.01795 -0.00580 0.07195 48 5 C 1S 0.00000 0.00784 0.00000 0.07293 0.01664 49 2S 0.00000 -0.01140 0.00000 -0.15556 -0.03431 50 2PX 0.00000 0.20391 0.00000 0.14718 0.10485 51 2PY -0.12005 0.00000 -0.19841 0.00000 0.00000 52 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 53 3S 0.00000 -0.02953 0.00000 -0.11033 -0.01607 54 3PX 0.00000 -0.00728 0.00000 -0.05830 0.10999 55 3PY -0.02350 0.00000 -0.01448 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX 0.00000 0.01444 0.00000 0.01214 -0.00104 58 4YY 0.00000 -0.01329 0.00000 -0.00392 0.00689 59 4ZZ 0.00000 -0.00076 0.00000 0.00423 0.00074 60 4XY 0.01033 0.00000 0.00767 0.00000 0.00000 61 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.11398 -0.01400 -0.07398 -0.06629 -0.00098 64 2S -0.22418 0.02849 0.15083 0.13563 0.00385 65 2PX -0.05507 -0.11901 -0.12746 0.04823 -0.02980 66 2PY -0.00795 -0.06279 -0.01045 0.12038 0.15159 67 2PZ -0.00001 -0.00002 -0.00002 0.00002 -0.00004 68 3S -0.16538 0.04865 0.12332 0.15467 -0.02534 69 3PX 0.00621 -0.01428 -0.06809 0.01552 -0.03323 70 3PY -0.00689 -0.01328 0.00772 0.03142 0.06374 71 3PZ 0.00000 -0.00001 0.00000 0.00002 -0.00003 72 4XX -0.00618 -0.00658 -0.00581 -0.00089 0.00494 73 4YY 0.00228 0.00766 0.00425 -0.00085 -0.00228 74 4ZZ 0.01114 -0.00115 -0.00637 -0.00501 0.00041 75 4XY 0.00201 0.00558 -0.00019 -0.00554 0.00209 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.11201 0.07814 0.08680 -0.00431 -0.02913 79 2S -0.22154 -0.15454 -0.17854 0.01201 0.05861 80 2PX 0.05931 0.01315 -0.09412 -0.11427 0.06144 81 2PY -0.00654 0.01397 0.00452 0.14011 0.16117 82 2PZ 0.00001 0.00000 -0.00002 -0.00001 -0.00001 83 3S -0.16774 -0.15108 -0.14524 -0.03154 0.11230 84 3PX 0.00872 0.01586 -0.05594 -0.00444 -0.00036 85 3PY -0.01301 0.00924 -0.01330 0.07325 0.03169 86 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 87 4XX -0.00619 0.00450 0.00555 0.00905 0.00122 88 4YY 0.00278 -0.00389 -0.00317 -0.00904 0.00052 89 4ZZ 0.01111 0.00771 0.00734 0.00036 -0.00215 90 4XY -0.00216 -0.00245 -0.00116 0.00222 0.00175 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.06738 0.01184 -0.08233 0.09502 0.07142 94 2S 0.01209 0.00087 -0.02777 0.04806 0.03554 95 9 N 1S 0.00000 0.04623 0.00000 -0.00863 0.00238 96 2S 0.00000 -0.09999 0.00000 0.02148 -0.00591 97 2PX 0.00000 0.17441 0.00000 -0.20714 0.23277 98 2PY -0.03594 0.00000 0.16359 0.00000 -0.00001 99 2PZ 0.00000 -0.00025 -0.00001 0.00023 -0.00027 100 3S 0.00000 -0.13953 0.00000 0.00556 0.00649 101 3PX 0.00000 0.07472 0.00000 -0.10565 0.12160 102 3PY -0.01554 0.00000 0.08860 0.00000 0.00000 103 3PZ 0.00000 -0.00014 0.00000 0.00012 -0.00016 104 4XX 0.00000 0.00610 0.00000 -0.00466 0.00103 105 4YY 0.00000 -0.00948 0.00000 0.00950 -0.00803 106 4ZZ 0.00000 0.00353 0.00000 -0.00004 0.00019 107 4XY -0.00171 0.00000 0.00055 0.00000 0.00000 108 4XZ 0.00000 0.00005 0.00000 -0.00005 0.00005 109 4YZ -0.00001 0.00000 0.00005 0.00000 0.00000 110 10 H 1S 0.01316 -0.08091 -0.06913 0.06862 -0.07037 111 2S 0.00341 -0.02118 -0.02334 0.03177 -0.03228 112 11 H 1S -0.01316 -0.08091 0.06913 0.06862 -0.07037 113 2S -0.00341 -0.02118 0.02334 0.03177 -0.03229 114 12 H 1S -0.06738 0.01184 0.08233 0.09502 0.07142 115 2S -0.01209 0.00087 0.02777 0.04806 0.03554 116 13 H 1S -0.06314 -0.04981 -0.08489 0.02804 0.11044 117 2S -0.00695 -0.02048 -0.01795 -0.00580 0.07195 118 14 N 1S 0.00000 -0.07580 0.00000 -0.06742 0.03616 119 2S 0.00000 0.17962 0.00000 0.16424 -0.08713 120 2PX 0.00000 -0.19646 0.00000 -0.03262 -0.14103 121 2PY 0.00465 0.00000 -0.01155 0.00000 0.00000 122 2PZ 0.00000 0.00002 0.00000 0.00005 -0.00006 123 3S 0.00000 0.24411 0.00000 0.24823 -0.16266 124 3PX 0.00000 -0.08786 0.00000 -0.04521 -0.01336 125 3PY 0.00031 0.00000 -0.02852 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00002 127 4XX 0.00000 -0.00044 0.00000 -0.00647 -0.00122 128 4YY 0.00000 -0.01211 0.00000 -0.00980 0.00965 129 4ZZ 0.00000 -0.00274 0.00000 -0.00289 0.00380 130 4XY 0.00440 0.00000 0.00866 0.00000 0.00000 131 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S -0.00802 0.05413 -0.01469 0.05336 -0.04195 134 2S 0.01902 -0.12187 0.03274 -0.11735 0.08693 135 2PX 0.00364 -0.05580 0.01903 -0.05223 -0.00268 136 2PY -0.00477 -0.02001 -0.00233 -0.08408 0.13447 137 2PZ 0.00000 0.00001 0.00000 0.00005 -0.00007 138 3S 0.01926 -0.16686 0.05586 -0.18595 0.16278 139 3PX 0.00242 -0.02002 0.00696 -0.02091 -0.01226 140 3PY -0.00252 -0.00577 -0.00636 -0.03543 0.06245 141 3PZ 0.00000 0.00001 0.00000 0.00002 -0.00003 142 4XX -0.00068 0.00713 -0.00253 0.00419 0.00169 143 4YY 0.00036 0.00244 -0.00025 0.00955 -0.01531 144 4ZZ 0.00025 -0.00020 0.00011 -0.00046 -0.00084 145 4XY 0.00024 0.00713 -0.00010 0.00675 -0.00253 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 148 16 O 1S 0.00802 0.05413 0.01469 0.05336 -0.04195 149 2S -0.01902 -0.12187 -0.03274 -0.11735 0.08693 150 2PX -0.00364 -0.05580 -0.01903 -0.05223 -0.00268 151 2PY -0.00477 0.02001 -0.00233 0.08408 -0.13447 152 2PZ 0.00000 0.00001 0.00000 0.00004 -0.00006 153 3S -0.01926 -0.16686 -0.05586 -0.18595 0.16278 154 3PX -0.00242 -0.02002 -0.00696 -0.02091 -0.01227 155 3PY -0.00252 0.00577 -0.00636 0.03543 -0.06245 156 3PZ 0.00000 0.00001 0.00000 0.00002 -0.00003 157 4XX 0.00068 0.00713 0.00253 0.00419 0.00169 158 4YY -0.00036 0.00244 0.00025 0.00955 -0.01531 159 4ZZ -0.00025 -0.00020 -0.00011 -0.00046 -0.00084 160 4XY 0.00024 -0.00713 -0.00010 -0.00675 0.00253 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.54817 -0.52853 -0.51237 -0.49111 -0.46132 1 1 C 1S -0.04501 0.03057 0.00000 0.01561 -0.02844 2 2S 0.09103 -0.06057 0.00001 -0.03126 0.05509 3 2PX 0.05546 0.05101 -0.00002 0.07742 -0.09651 4 2PY -0.05627 -0.04257 0.00002 -0.02717 -0.20292 5 2PZ 0.00001 -0.00002 0.01627 0.00001 -0.00004 6 3S 0.10323 -0.08946 0.00001 -0.05358 0.07139 7 3PX 0.01883 -0.00762 0.00000 0.04680 -0.06808 8 3PY -0.01819 -0.01147 0.00000 -0.02558 -0.04213 9 3PZ -0.00001 -0.00003 0.00394 0.00001 -0.00002 10 4XX -0.00148 0.00779 0.00000 0.00183 0.00010 11 4YY -0.00025 -0.00553 0.00000 -0.00196 0.00216 12 4ZZ -0.00359 0.00280 0.00000 0.00133 -0.00271 13 4XY 0.00355 -0.00218 0.00000 -0.00118 0.01597 14 4XZ 0.00000 0.00000 0.00111 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00055 0.00000 0.00000 16 2 C 1S 0.02136 -0.04137 0.00001 -0.01686 0.03321 17 2S -0.04120 0.08952 -0.00002 0.03417 -0.06778 18 2PX -0.14121 0.02007 0.00001 -0.03943 -0.00896 19 2PY -0.03603 -0.01993 -0.00001 -0.07519 0.19118 20 2PZ -0.00002 0.00001 0.04343 -0.00001 -0.00001 21 3S -0.09303 0.09049 0.00000 0.03490 -0.06762 22 3PX -0.04957 -0.00462 0.00001 0.00363 -0.03922 23 3PY -0.01880 -0.05240 0.00004 -0.00050 0.05272 24 3PZ 0.00000 0.00001 0.02266 0.00000 -0.00001 25 4XX 0.00346 -0.00527 0.00000 -0.00071 -0.00204 26 4YY -0.00378 0.00312 0.00000 0.00104 0.00243 27 4ZZ 0.00226 -0.00231 0.00000 -0.00120 0.00270 28 4XY -0.00047 -0.00212 0.00000 -0.00359 0.01711 29 4XZ 0.00000 0.00000 0.00222 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00326 0.00000 0.00000 31 3 C 1S 0.00000 -0.00527 -0.00001 0.00000 0.04950 32 2S 0.00000 0.01478 0.00001 0.00000 -0.10636 33 2PX 0.00000 -0.22053 0.00006 0.00000 -0.13511 34 2PY 0.06898 0.00000 0.00000 0.08522 0.00000 35 2PZ -0.00001 -0.00018 0.01149 0.00000 -0.00008 36 3S 0.00000 -0.02554 0.00004 0.00000 -0.19491 37 3PX 0.00000 -0.00252 0.00000 0.00000 -0.04262 38 3PY 0.01980 0.00000 0.00000 -0.01615 0.00000 39 3PZ 0.00000 -0.00001 0.00717 0.00000 -0.00002 40 4XX 0.00000 0.01065 0.00000 0.00000 -0.00212 41 4YY 0.00000 -0.01139 0.00000 0.00000 0.00878 42 4ZZ 0.00000 -0.00283 0.00000 0.00000 0.00297 43 4XY -0.01744 0.00000 0.00000 0.00636 0.00000 44 4XZ 0.00000 0.00002 0.00063 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.03854 0.04707 0.00000 0.04277 -0.13539 47 2S -0.01417 -0.00711 0.00003 0.04789 -0.09242 48 5 C 1S 0.00000 0.01044 0.00000 0.00000 -0.07123 49 2S 0.00000 -0.02487 0.00000 0.00000 0.15577 50 2PX 0.00000 -0.12945 0.00001 0.00000 -0.11854 51 2PY 0.16255 0.00000 0.00000 0.09895 0.00000 52 2PZ 0.00000 0.00002 0.13241 0.00000 -0.00002 53 3S 0.00000 0.01756 -0.00005 0.00000 0.20850 54 3PX 0.00000 -0.08572 0.00005 0.00000 -0.00500 55 3PY -0.01244 0.00000 0.00000 0.05154 0.00000 56 3PZ 0.00000 0.00000 0.05779 0.00000 0.00000 57 4XX 0.00000 -0.00946 0.00000 0.00000 -0.00477 58 4YY 0.00000 0.00945 0.00000 0.00000 -0.00648 59 4ZZ 0.00000 0.00257 0.00000 0.00000 -0.00330 60 4XY -0.00034 0.00000 0.00000 0.00739 0.00000 61 4XZ 0.00000 0.00000 0.01324 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.04501 0.03057 0.00000 -0.01561 -0.02844 64 2S -0.09103 -0.06057 0.00001 0.03126 0.05509 65 2PX -0.05547 0.05101 -0.00003 -0.07742 -0.09651 66 2PY -0.05627 0.04257 -0.00002 -0.02717 0.20292 67 2PZ -0.00001 -0.00003 0.01627 -0.00001 -0.00004 68 3S -0.10323 -0.08946 0.00002 0.05358 0.07139 69 3PX -0.01883 -0.00762 0.00000 -0.04680 -0.06808 70 3PY -0.01819 0.01147 0.00000 -0.02558 0.04213 71 3PZ 0.00001 -0.00003 0.00394 -0.00001 -0.00002 72 4XX 0.00148 0.00779 0.00000 -0.00183 0.00010 73 4YY 0.00025 -0.00553 0.00000 0.00196 0.00216 74 4ZZ 0.00359 0.00280 0.00000 -0.00133 -0.00271 75 4XY 0.00355 0.00218 0.00000 -0.00118 -0.01597 76 4XZ 0.00000 0.00000 0.00111 0.00000 0.00000 77 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00000 78 7 C 1S -0.02136 -0.04137 0.00001 0.01686 0.03321 79 2S 0.04120 0.08952 -0.00002 -0.03418 -0.06778 80 2PX 0.14121 0.02007 0.00001 0.03943 -0.00895 81 2PY -0.03603 0.01993 0.00001 -0.07519 -0.19118 82 2PZ 0.00003 0.00001 0.04343 0.00001 -0.00001 83 3S 0.09303 0.09049 -0.00001 -0.03490 -0.06762 84 3PX 0.04957 -0.00462 0.00001 -0.00363 -0.03922 85 3PY -0.01880 0.05240 -0.00004 -0.00050 -0.05272 86 3PZ 0.00000 0.00001 0.02266 0.00000 -0.00001 87 4XX -0.00346 -0.00527 0.00000 0.00071 -0.00204 88 4YY 0.00378 0.00312 0.00000 -0.00104 0.00243 89 4ZZ -0.00226 -0.00231 0.00000 0.00120 0.00270 90 4XY -0.00047 0.00212 0.00000 -0.00359 -0.01711 91 4XZ 0.00000 0.00000 0.00222 0.00000 0.00000 92 4YZ 0.00000 0.00000 -0.00326 0.00000 0.00000 93 8 H 1S 0.04797 -0.02493 0.00000 -0.02289 0.16805 94 2S 0.01603 -0.01710 0.00000 -0.01233 0.13347 95 9 N 1S 0.00000 -0.00834 0.00001 0.00000 0.00112 96 2S 0.00000 0.01637 -0.00001 0.00000 -0.00419 97 2PX 0.00000 0.24660 -0.00005 0.00000 0.05023 98 2PY 0.40878 0.00000 0.00000 -0.12505 0.00000 99 2PZ -0.00002 -0.00029 0.00525 0.00001 -0.00010 100 3S 0.00000 0.06323 -0.00003 0.00000 0.00323 101 3PX 0.00000 0.13562 -0.00003 0.00000 0.04250 102 3PY 0.21307 0.00000 0.00000 -0.05364 0.00000 103 3PZ -0.00001 -0.00016 0.00246 0.00000 -0.00008 104 4XX 0.00000 0.00098 0.00000 0.00000 -0.00212 105 4YY 0.00000 -0.00913 0.00000 0.00000 -0.00033 106 4ZZ 0.00000 -0.00070 0.00000 0.00000 -0.00043 107 4XY -0.01532 0.00000 0.00000 0.00900 0.00000 108 4XZ 0.00000 0.00005 0.00025 0.00000 0.00001 109 4YZ 0.00013 0.00000 0.00000 -0.00004 0.00000 110 10 H 1S -0.19840 -0.06958 0.00002 0.06832 -0.01285 111 2S -0.09578 -0.04084 0.00001 0.04331 0.00202 112 11 H 1S 0.19839 -0.06958 0.00001 -0.06832 -0.01285 113 2S 0.09578 -0.04084 0.00001 -0.04331 0.00202 114 12 H 1S -0.04797 -0.02493 0.00000 0.02289 0.16805 115 2S -0.01603 -0.01710 0.00000 0.01233 0.13347 116 13 H 1S 0.03854 0.04707 0.00000 -0.04277 -0.13539 117 2S 0.01417 -0.00711 0.00003 -0.04789 -0.09242 118 14 N 1S 0.00000 -0.04324 0.00000 0.00000 0.01289 119 2S 0.00000 0.11506 -0.00002 0.00000 -0.02906 120 2PX 0.00000 0.29251 -0.00013 0.00000 0.04888 121 2PY 0.04733 0.00000 0.00002 0.34688 0.00000 122 2PZ 0.00000 0.00022 0.48819 -0.00001 0.00004 123 3S 0.00000 0.13648 -0.00001 0.00000 -0.06943 124 3PX 0.00000 0.09021 -0.00004 0.00000 0.03933 125 3PY 0.07033 0.00000 0.00001 0.13814 0.00000 126 3PZ 0.00000 0.00011 0.25532 -0.00001 0.00002 127 4XX 0.00000 0.00156 0.00000 0.00000 0.00876 128 4YY 0.00000 -0.01240 0.00002 0.00000 -0.00304 129 4ZZ 0.00000 -0.00305 -0.00001 0.00000 0.00086 130 4XY -0.00697 0.00000 0.00000 -0.00267 0.00000 131 4XZ 0.00000 0.00000 0.00613 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.01888 0.06814 -0.00005 0.07580 -0.00522 134 2S -0.03899 -0.14395 0.00010 -0.15567 0.01376 135 2PX -0.03916 0.00480 0.00006 -0.20049 0.05258 136 2PY -0.01920 -0.23350 0.00024 -0.23041 -0.01980 137 2PZ 0.00001 0.00018 0.25658 0.00010 0.00002 138 3S -0.09503 -0.26086 0.00020 -0.31938 0.01500 139 3PX -0.01340 0.00922 0.00002 -0.09640 0.03182 140 3PY 0.00285 -0.11159 0.00011 -0.10728 -0.01126 141 3PZ 0.00000 0.00009 0.13606 0.00005 0.00001 142 4XX 0.00394 -0.00316 0.00000 0.01290 -0.00308 143 4YY 0.00160 0.02474 -0.00003 0.01439 0.00190 144 4ZZ 0.00019 -0.00021 0.00001 -0.00071 0.00085 145 4XY 0.00111 0.00344 -0.00001 0.01495 -0.00211 146 4XZ 0.00000 -0.00001 -0.01326 -0.00001 0.00000 147 4YZ 0.00000 -0.00002 -0.02290 -0.00001 0.00000 148 16 O 1S -0.01888 0.06814 -0.00005 -0.07580 -0.00522 149 2S 0.03899 -0.14395 0.00009 0.15567 0.01376 150 2PX 0.03916 0.00481 0.00005 0.20049 0.05258 151 2PY -0.01920 0.23350 -0.00022 -0.23041 0.01980 152 2PZ -0.00001 0.00016 0.25658 -0.00008 0.00002 153 3S 0.09504 -0.26086 0.00020 0.31938 0.01500 154 3PX 0.01340 0.00923 0.00002 0.09640 0.03182 155 3PY 0.00284 0.11159 -0.00010 -0.10728 0.01127 156 3PZ 0.00000 0.00008 0.13606 -0.00004 0.00001 157 4XX -0.00394 -0.00316 0.00000 -0.01290 -0.00308 158 4YY -0.00160 0.02474 -0.00002 -0.01439 0.00190 159 4ZZ -0.00019 -0.00021 0.00001 0.00071 0.00085 160 4XY 0.00111 -0.00344 0.00001 0.01495 0.00211 161 4XZ 0.00000 -0.00001 -0.01326 0.00001 0.00000 162 4YZ 0.00000 0.00002 0.02290 -0.00001 0.00000 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.45005 -0.44182 -0.41624 -0.40601 -0.36390 1 1 C 1S 0.00994 0.01634 0.00800 -0.00001 0.00386 2 2S -0.01999 -0.03813 -0.02138 0.00004 -0.01382 3 2PX 0.18724 -0.19758 -0.26462 0.00091 0.02228 4 2PY -0.14819 -0.19412 0.01748 -0.00013 -0.22485 5 2PZ 0.00004 -0.00003 0.00062 0.19460 0.00000 6 3S -0.07010 -0.07079 0.00417 -0.00004 -0.00161 7 3PX 0.07247 -0.05476 -0.07797 0.00026 0.03840 8 3PY -0.03698 -0.06776 0.03938 -0.00017 -0.07720 9 3PZ 0.00002 -0.00001 0.00039 0.11640 0.00001 10 4XX 0.00180 -0.00481 -0.00850 0.00004 -0.00052 11 4YY -0.00130 0.01178 0.01344 -0.00005 0.00672 12 4ZZ 0.00093 0.00049 0.00006 0.00000 -0.00041 13 4XY 0.00282 0.00315 -0.00121 0.00000 0.02003 14 4XZ 0.00000 0.00000 -0.00001 -0.00040 0.00000 15 4YZ 0.00000 0.00000 0.00004 0.01016 0.00000 16 2 C 1S 0.00016 0.01899 0.00303 -0.00002 -0.00232 17 2S 0.00417 -0.04477 -0.01273 0.00007 0.00985 18 2PX -0.17492 0.19922 0.28246 -0.00102 0.00685 19 2PY -0.15169 -0.18283 -0.05100 0.00020 0.24024 20 2PZ -0.00002 0.00004 0.00048 0.14028 -0.00001 21 3S -0.09498 -0.06809 0.02397 -0.00007 0.02049 22 3PX -0.10554 0.03425 0.07419 -0.00027 0.04599 23 3PY -0.10051 -0.07668 -0.00738 0.00000 0.10071 24 3PZ -0.00001 0.00001 0.00021 0.06842 0.00000 25 4XX 0.00076 -0.00370 -0.00645 0.00002 0.00035 26 4YY -0.00157 0.01077 0.01238 -0.00004 -0.00659 27 4ZZ 0.00074 0.00069 -0.00044 0.00000 0.00025 28 4XY -0.00392 -0.00173 -0.00298 0.00001 0.02048 29 4XZ 0.00000 0.00000 -0.00002 -0.00551 0.00000 30 4YZ 0.00000 0.00000 0.00001 0.00515 0.00000 31 3 C 1S 0.00000 0.00000 -0.03002 0.00006 0.00000 32 2S 0.00000 0.00000 0.06991 -0.00017 0.00000 33 2PX 0.00000 0.00000 0.19015 -0.00102 0.00000 34 2PY 0.26201 0.05755 0.00000 0.00000 0.27545 35 2PZ 0.00000 -0.00001 0.00125 0.31896 0.00000 36 3S 0.00000 0.00000 0.07560 -0.00026 0.00000 37 3PX 0.00000 0.00000 -0.05310 0.00015 0.00000 38 3PY 0.04754 -0.02046 0.00000 0.00000 0.06928 39 3PZ 0.00000 0.00000 0.00054 0.15652 0.00000 40 4XX 0.00000 0.00000 -0.02355 0.00009 0.00000 41 4YY 0.00000 0.00000 0.01581 -0.00007 0.00000 42 4ZZ 0.00000 0.00000 0.00130 -0.00002 0.00000 43 4XY 0.01191 0.01034 0.00000 0.00000 0.01135 44 4XZ 0.00000 0.00000 -0.00004 -0.00349 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.02427 0.13538 0.11366 -0.00041 -0.14924 47 2S 0.01032 0.11372 0.09241 -0.00036 -0.14582 48 5 C 1S 0.00000 0.00000 -0.02850 0.00009 0.00000 49 2S 0.00000 0.00000 0.06416 -0.00021 0.00000 50 2PX 0.00000 0.00000 -0.06354 0.00016 0.00000 51 2PY 0.24245 0.04368 0.00000 0.00000 -0.26864 52 2PZ 0.00000 0.00000 0.00032 0.11725 0.00000 53 3S 0.00000 0.00000 0.07696 -0.00019 0.00000 54 3PX 0.00000 0.00000 0.05681 -0.00023 0.00000 55 3PY -0.07540 -0.04599 0.00000 0.00000 -0.01697 56 3PZ 0.00000 0.00000 0.00021 0.06957 0.00000 57 4XX 0.00000 0.00000 -0.02266 0.00008 0.00000 58 4YY 0.00000 0.00000 0.01495 -0.00005 0.00000 59 4ZZ 0.00000 0.00000 0.00038 0.00000 0.00000 60 4XY -0.00649 -0.01266 0.00000 0.00000 0.01055 61 4XZ 0.00000 0.00000 -0.00003 -0.00768 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S -0.00994 -0.01634 0.00800 -0.00001 -0.00386 64 2S 0.01999 0.03813 -0.02138 0.00004 0.01382 65 2PX -0.18724 0.19759 -0.26462 0.00092 -0.02228 66 2PY -0.14820 -0.19412 -0.01748 0.00014 -0.22485 67 2PZ -0.00002 0.00003 0.00062 0.19460 0.00000 68 3S 0.07010 0.07079 0.00417 -0.00004 0.00161 69 3PX -0.07247 0.05476 -0.07797 0.00026 -0.03840 70 3PY -0.03698 -0.06776 -0.03938 0.00017 -0.07720 71 3PZ -0.00001 0.00001 0.00039 0.11640 -0.00001 72 4XX -0.00180 0.00481 -0.00850 0.00004 0.00052 73 4YY 0.00130 -0.01178 0.01344 -0.00005 -0.00672 74 4ZZ -0.00093 -0.00049 0.00006 0.00000 0.00041 75 4XY 0.00282 0.00315 0.00121 0.00000 0.02003 76 4XZ 0.00000 0.00000 -0.00001 -0.00040 0.00000 77 4YZ 0.00000 0.00000 -0.00004 -0.01016 0.00000 78 7 C 1S -0.00016 -0.01899 0.00303 -0.00002 0.00232 79 2S -0.00417 0.04477 -0.01273 0.00008 -0.00985 80 2PX 0.17492 -0.19922 0.28246 -0.00103 -0.00685 81 2PY -0.15169 -0.18283 0.05100 -0.00018 0.24024 82 2PZ 0.00003 -0.00003 0.00048 0.14028 -0.00001 83 3S 0.09498 0.06809 0.02397 -0.00007 -0.02050 84 3PX 0.10554 -0.03425 0.07419 -0.00028 -0.04599 85 3PY -0.10051 -0.07668 0.00738 0.00001 0.10071 86 3PZ 0.00002 0.00000 0.00021 0.06842 -0.00001 87 4XX -0.00076 0.00370 -0.00645 0.00002 -0.00035 88 4YY 0.00157 -0.01077 0.01238 -0.00004 0.00659 89 4ZZ -0.00074 -0.00069 -0.00044 0.00000 -0.00025 90 4XY -0.00392 -0.00173 0.00298 -0.00001 0.02048 91 4XZ 0.00000 0.00000 -0.00002 -0.00551 0.00000 92 4YZ 0.00000 0.00000 -0.00001 -0.00515 0.00000 93 8 H 1S 0.01552 0.14920 0.07135 -0.00024 0.14325 94 2S 0.02933 0.13594 0.08232 -0.00030 0.16091 95 9 N 1S 0.00000 0.00000 0.02773 0.00003 0.00000 96 2S 0.00000 0.00000 -0.05858 -0.00009 0.00000 97 2PX 0.00000 0.00000 -0.19140 0.00107 0.00000 98 2PY -0.17045 0.05681 0.00000 0.00002 -0.04049 99 2PZ 0.00002 -0.00001 0.00123 0.28012 0.00001 100 3S 0.00000 0.00000 -0.17915 0.00029 0.00000 101 3PX 0.00000 0.00000 -0.12896 0.00080 0.00000 102 3PY -0.07082 0.03280 0.00000 0.00002 -0.00756 103 3PZ 0.00001 0.00000 0.00082 0.19648 0.00001 104 4XX 0.00000 0.00000 0.00306 -0.00004 0.00000 105 4YY 0.00000 0.00000 0.00717 -0.00006 0.00000 106 4ZZ 0.00000 0.00000 0.00190 0.00006 0.00000 107 4XY 0.01751 -0.00232 0.00000 0.00000 0.01140 108 4XZ 0.00000 0.00000 0.00000 0.00982 0.00000 109 4YZ -0.00005 0.00002 0.00000 0.00000 -0.00001 110 10 H 1S 0.10361 -0.02771 0.04448 -0.00013 0.04002 111 2S 0.07615 -0.01017 0.04509 -0.00015 0.05358 112 11 H 1S -0.10361 0.02771 0.04448 -0.00012 -0.04002 113 2S -0.07615 0.01017 0.04509 -0.00015 -0.05358 114 12 H 1S -0.01552 -0.14920 0.07135 -0.00025 -0.14324 115 2S -0.02934 -0.13594 0.08232 -0.00031 -0.16091 116 13 H 1S -0.02427 -0.13538 0.11366 -0.00040 0.14924 117 2S -0.01032 -0.11372 0.09241 -0.00036 0.14582 118 14 N 1S 0.00000 0.00000 0.01612 -0.00005 0.00000 119 2S 0.00000 0.00000 -0.03379 0.00011 0.00000 120 2PX 0.00000 0.00000 0.16144 -0.00053 0.00000 121 2PY -0.16086 0.01047 0.00000 0.00000 0.04002 122 2PZ 0.00000 0.00000 -0.00020 -0.06190 0.00000 123 3S 0.00000 0.00000 -0.12458 0.00042 0.00000 124 3PX 0.00000 0.00000 0.09639 -0.00031 0.00000 125 3PY 0.04250 -0.00123 0.00000 0.00000 -0.03330 126 3PZ 0.00000 0.00000 -0.00013 -0.04183 0.00000 127 4XX 0.00000 0.00000 0.00902 -0.00003 0.00000 128 4YY 0.00000 0.00000 -0.00401 0.00001 0.00000 129 4ZZ 0.00000 0.00000 0.00019 0.00000 0.00000 130 4XY -0.01084 0.00337 0.00000 0.00000 0.00829 131 4XZ 0.00000 0.00000 -0.00002 -0.00653 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S -0.02479 -0.00355 0.01200 -0.00004 0.00610 134 2S 0.05296 0.01018 -0.02649 0.00009 -0.01485 135 2PX 0.07672 0.02245 0.04677 -0.00016 -0.03864 136 2PY 0.13453 -0.02424 -0.08089 0.00023 -0.03757 137 2PZ -0.00007 0.00001 -0.00015 -0.05572 0.00004 138 3S 0.06128 0.01077 -0.04473 0.00013 -0.00273 139 3PX 0.04956 0.01449 0.02438 -0.00008 -0.02968 140 3PY 0.08783 -0.01591 -0.04637 0.00014 -0.02813 141 3PZ -0.00005 0.00000 -0.00008 -0.03229 0.00003 142 4XX -0.00239 -0.00143 -0.00385 0.00001 0.00058 143 4YY -0.00703 0.00212 0.00710 -0.00002 0.00077 144 4ZZ 0.00142 0.00062 -0.00094 0.00000 -0.00107 145 4XY -0.00854 0.00058 -0.00266 0.00001 0.00230 146 4XZ 0.00000 0.00000 0.00001 0.00165 0.00000 147 4YZ 0.00001 0.00000 0.00001 0.00386 0.00000 148 16 O 1S 0.02479 0.00355 0.01200 -0.00004 -0.00610 149 2S -0.05296 -0.01018 -0.02649 0.00009 0.01485 150 2PX -0.07672 -0.02245 0.04677 -0.00016 0.03864 151 2PY 0.13453 -0.02424 0.08089 -0.00024 -0.03757 152 2PZ 0.00005 0.00000 -0.00016 -0.05572 -0.00003 153 3S -0.06128 -0.01077 -0.04473 0.00013 0.00273 154 3PX -0.04956 -0.01449 0.02438 -0.00008 0.02968 155 3PY 0.08783 -0.01591 0.04636 -0.00015 -0.02813 156 3PZ 0.00004 0.00000 -0.00009 -0.03229 -0.00002 157 4XX 0.00239 0.00143 -0.00385 0.00001 -0.00058 158 4YY 0.00703 -0.00212 0.00710 -0.00002 -0.00077 159 4ZZ -0.00142 -0.00062 -0.00094 0.00000 0.00107 160 4XY -0.00854 0.00058 0.00266 -0.00001 0.00230 161 4XZ 0.00000 0.00000 0.00001 0.00165 0.00000 162 4YZ 0.00000 0.00000 -0.00001 -0.00386 0.00000 31 32 33 34 35 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.33375 -0.29112 -0.29022 -0.27159 -0.27098 1 1 C 1S 0.00001 0.00000 -0.00440 -0.00835 -0.00001 2 2S -0.00001 0.00001 0.01403 0.01548 0.00001 3 2PX 0.00010 0.00003 0.04048 0.03992 -0.00003 4 2PY -0.00004 0.00000 0.01331 0.00070 0.00001 5 2PZ -0.06443 -0.06190 -0.00004 -0.00011 0.29083 6 3S -0.00002 0.00008 -0.02664 0.08376 -0.00002 7 3PX 0.00004 0.00000 0.00255 0.07976 0.00005 8 3PY -0.00005 0.00005 -0.00212 -0.03253 -0.00006 9 3PZ -0.03427 -0.03312 -0.00003 -0.00007 0.21154 10 4XX 0.00001 0.00000 -0.00055 0.00013 0.00000 11 4YY -0.00001 0.00000 -0.00150 -0.00145 0.00000 12 4ZZ 0.00000 0.00000 0.00057 -0.00076 0.00000 13 4XY 0.00000 0.00000 -0.00380 0.00046 0.00000 14 4XZ -0.01194 -0.00198 0.00000 0.00000 0.00985 15 4YZ 0.00218 0.00011 0.00000 0.00000 -0.00024 16 2 C 1S -0.00001 0.00001 0.00208 0.01517 0.00001 17 2S 0.00003 -0.00001 -0.00073 -0.03416 -0.00003 18 2PX -0.00006 -0.00003 -0.03130 -0.06385 -0.00008 19 2PY 0.00002 -0.00002 -0.06317 0.00515 0.00000 20 2PZ -0.21559 -0.06871 -0.00006 -0.00013 0.28684 21 3S -0.00001 -0.00019 -0.01342 -0.08299 -0.00003 22 3PX 0.00002 -0.00003 -0.05722 0.07349 0.00003 23 3PY -0.00001 -0.00009 -0.06635 0.06837 0.00007 24 3PZ -0.13757 -0.06838 -0.00005 -0.00006 0.19184 25 4XX 0.00000 0.00000 0.00361 0.00438 0.00001 26 4YY 0.00000 0.00000 -0.00411 -0.00363 0.00000 27 4ZZ 0.00000 0.00000 0.00084 0.00041 0.00000 28 4XY 0.00000 0.00000 0.00182 0.00111 0.00000 29 4XZ -0.00134 0.00095 0.00000 0.00000 -0.01074 30 4YZ -0.01001 0.00007 0.00000 0.00000 -0.00006 31 3 C 1S -0.00003 0.00000 -0.00551 0.00000 0.00000 32 2S 0.00007 0.00000 0.01136 0.00000 0.00000 33 2PX -0.00032 0.00000 0.01008 0.00000 0.00000 34 2PY -0.00001 0.00000 0.00000 0.01988 0.00002 35 2PZ 0.15031 0.00000 0.00001 0.00000 0.00000 36 3S -0.00003 0.00000 0.03809 0.00000 0.00000 37 3PX 0.00004 0.00000 0.02160 0.00000 0.00000 38 3PY -0.00001 0.00008 0.00000 -0.03607 -0.00016 39 3PZ 0.07299 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00001 0.00000 0.00157 0.00000 0.00000 41 4YY -0.00001 0.00000 -0.00135 0.00000 0.00000 42 4ZZ -0.00002 0.00000 -0.00023 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00162 0.00000 44 4XZ -0.01972 0.00000 -0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00427 0.00000 0.00001 -0.01938 46 4 H 1S -0.00004 -0.00001 0.00283 -0.02776 -0.00001 47 2S -0.00005 -0.00001 -0.03483 0.03761 0.00002 48 5 C 1S 0.00001 0.00000 -0.03268 0.00000 0.00000 49 2S -0.00001 0.00000 0.07135 0.00000 0.00000 50 2PX 0.00002 0.00000 0.22924 0.00000 0.00000 51 2PY 0.00000 0.00004 0.00000 0.04108 0.00003 52 2PZ -0.28391 0.00000 0.00002 0.00000 0.00000 53 3S -0.00002 -0.00001 0.24969 0.00000 0.00000 54 3PX -0.00003 0.00000 0.10385 0.00000 0.00000 55 3PY 0.00000 -0.00024 0.00000 0.08407 0.00008 56 3PZ -0.16829 0.00000 0.00002 0.00000 0.00000 57 4XX 0.00000 0.00000 0.00734 0.00000 0.00000 58 4YY 0.00000 0.00000 -0.00700 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00185 0.00000 0.00000 60 4XY 0.00000 -0.00001 0.00000 -0.00547 0.00000 61 4XZ 0.00866 0.00000 0.00001 0.00000 0.00000 62 4YZ 0.00000 0.00803 0.00000 0.00001 -0.01838 63 6 C 1S 0.00001 0.00000 -0.00440 0.00835 0.00000 64 2S -0.00002 -0.00001 0.01403 -0.01548 -0.00001 65 2PX 0.00011 -0.00003 0.04048 -0.03992 0.00002 66 2PY 0.00005 0.00001 -0.01331 0.00070 0.00000 67 2PZ -0.06443 0.06190 -0.00004 0.00010 -0.29083 68 3S -0.00002 -0.00007 -0.02664 -0.08376 0.00002 69 3PX 0.00004 0.00000 0.00255 -0.07976 -0.00005 70 3PY 0.00005 0.00005 0.00212 -0.03253 -0.00007 71 3PZ -0.03427 0.03312 -0.00003 0.00007 -0.21154 72 4XX 0.00001 0.00000 -0.00055 -0.00013 0.00000 73 4YY -0.00001 0.00000 -0.00150 0.00145 0.00000 74 4ZZ 0.00000 0.00000 0.00057 0.00076 0.00000 75 4XY 0.00000 0.00000 0.00380 0.00046 0.00000 76 4XZ -0.01194 0.00198 0.00000 0.00000 -0.00985 77 4YZ -0.00218 0.00011 0.00000 0.00000 -0.00024 78 7 C 1S -0.00001 -0.00001 0.00208 -0.01517 -0.00001 79 2S 0.00003 0.00001 -0.00073 0.03416 0.00003 80 2PX -0.00007 0.00003 -0.03130 0.06385 0.00008 81 2PY -0.00004 -0.00002 0.06317 0.00515 -0.00001 82 2PZ -0.21559 0.06871 -0.00006 0.00012 -0.28684 83 3S -0.00001 0.00019 -0.01342 0.08299 0.00003 84 3PX 0.00001 0.00004 -0.05722 -0.07349 -0.00003 85 3PY 0.00001 -0.00009 0.06635 0.06837 0.00006 86 3PZ -0.13757 0.06838 -0.00005 0.00006 -0.19184 87 4XX 0.00000 0.00000 0.00361 -0.00438 0.00000 88 4YY 0.00000 0.00000 -0.00411 0.00363 0.00000 89 4ZZ 0.00000 0.00000 0.00084 -0.00041 0.00000 90 4XY 0.00000 0.00000 -0.00182 0.00111 0.00000 91 4XZ -0.00134 -0.00095 0.00000 0.00000 0.01074 92 4YZ 0.01001 0.00007 0.00000 0.00000 -0.00006 93 8 H 1S -0.00003 -0.00001 -0.02392 -0.00620 -0.00001 94 2S -0.00006 0.00000 -0.03524 -0.01524 -0.00002 95 9 N 1S 0.00015 0.00000 -0.00163 0.00000 0.00000 96 2S -0.00036 0.00000 0.00395 0.00000 0.00000 97 2PX 0.00043 0.00000 0.00143 0.00000 0.00000 98 2PY 0.00002 -0.00001 0.00000 -0.00678 0.00002 99 2PZ 0.35899 0.00000 0.00011 0.00000 0.00000 100 3S -0.00044 0.00000 0.01599 0.00000 0.00000 101 3PX 0.00041 0.00000 -0.00336 0.00000 0.00000 102 3PY 0.00002 -0.00004 0.00000 0.00290 0.00012 103 3PZ 0.28731 0.00000 0.00010 0.00000 0.00000 104 4XX -0.00003 0.00000 0.00006 0.00000 0.00000 105 4YY -0.00004 0.00000 -0.00039 0.00000 0.00000 106 4ZZ 0.00008 0.00000 0.00017 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00191 0.00000 108 4XZ 0.00486 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00044 0.00000 0.00000 -0.00243 110 10 H 1S 0.00010 0.00000 -0.00061 0.00585 0.00001 111 2S 0.00006 -0.00002 -0.00681 0.00961 0.00009 112 11 H 1S 0.00011 0.00000 -0.00061 -0.00585 -0.00001 113 2S 0.00006 0.00002 -0.00681 -0.00961 -0.00009 114 12 H 1S -0.00002 0.00001 -0.02392 0.00620 0.00001 115 2S -0.00005 0.00000 -0.03524 0.01524 0.00002 116 13 H 1S -0.00005 0.00001 0.00283 0.02776 0.00001 117 2S -0.00005 0.00001 -0.03483 -0.03761 -0.00002 118 14 N 1S -0.00001 0.00000 -0.00520 0.00000 0.00000 119 2S 0.00002 0.00000 0.00742 0.00000 0.00000 120 2PX -0.00001 0.00000 -0.13706 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.03346 0.00001 122 2PZ 0.05958 0.00000 0.00005 0.00000 0.00000 123 3S 0.00006 0.00000 0.06890 0.00000 0.00000 124 3PX -0.00002 0.00000 0.03637 0.00000 0.00000 125 3PY 0.00000 0.00023 0.00000 -0.08117 -0.00005 126 3PZ 0.04055 0.00000 0.00002 0.00000 0.00000 127 4XX -0.00001 0.00000 0.04746 0.00000 0.00000 128 4YY 0.00001 0.00000 -0.04880 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00376 0.00000 0.00000 130 4XY 0.00000 0.00003 0.00000 0.04048 0.00002 131 4XZ 0.01615 0.00000 -0.00001 0.00000 0.00000 132 4YZ 0.00000 0.04870 0.00000 -0.00002 0.01039 133 15 O 1S 0.00000 0.00000 -0.00096 -0.00417 0.00000 134 2S 0.00000 0.00001 -0.00593 0.01631 0.00000 135 2PX -0.00008 0.00022 0.43145 0.36372 0.00020 136 2PY 0.00007 0.00003 -0.06026 -0.31798 -0.00012 137 2PZ 0.10295 0.45621 -0.00006 -0.00021 0.11452 138 3S 0.00000 -0.00015 -0.01136 0.03716 0.00002 139 3PX -0.00005 0.00020 0.30510 0.24343 0.00013 140 3PY 0.00005 0.00007 -0.03651 -0.22766 -0.00009 141 3PZ 0.06722 0.33115 -0.00005 -0.00014 0.08073 142 4XX 0.00000 -0.00001 -0.01061 -0.01528 -0.00001 143 4YY -0.00001 0.00000 0.00167 0.01770 0.00001 144 4ZZ 0.00000 0.00002 -0.00026 0.00147 0.00000 145 4XY 0.00000 -0.00001 -0.01164 -0.00525 0.00000 146 4XZ -0.00189 -0.01284 0.00000 0.00001 -0.00236 147 4YZ -0.00609 -0.01712 0.00000 0.00000 -0.00444 148 16 O 1S 0.00000 0.00000 -0.00096 0.00417 0.00000 149 2S 0.00000 -0.00001 -0.00593 -0.01631 0.00000 150 2PX -0.00008 -0.00023 0.43145 -0.36372 -0.00019 151 2PY -0.00005 -0.00001 0.06025 -0.31798 -0.00013 152 2PZ 0.10295 -0.45621 -0.00007 0.00023 -0.11452 153 3S 0.00000 0.00015 -0.01136 -0.03716 -0.00002 154 3PX -0.00005 -0.00020 0.30510 -0.24343 -0.00013 155 3PY -0.00004 0.00004 0.03651 -0.22766 -0.00009 156 3PZ 0.06722 -0.33115 -0.00006 0.00016 -0.08073 157 4XX 0.00000 0.00001 -0.01061 0.01528 0.00001 158 4YY 0.00000 0.00000 0.00167 -0.01770 -0.00001 159 4ZZ 0.00000 -0.00002 -0.00026 -0.00147 0.00000 160 4XY 0.00000 -0.00001 0.01164 -0.00525 0.00000 161 4XZ -0.00189 0.01284 0.00000 -0.00001 0.00236 162 4YZ 0.00609 -0.01712 0.00000 0.00001 -0.00444 36 37 38 39 40 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.22454 -0.06856 -0.01723 0.02577 0.05469 1 1 C 1S 0.00001 0.00000 0.00000 -0.00005 -0.03168 2 2S 0.00000 -0.00002 0.00002 0.00010 0.07304 3 2PX 0.00005 -0.00003 -0.00006 -0.00004 -0.04982 4 2PY -0.00002 -0.00001 0.00003 -0.00010 -0.05597 5 2PZ -0.22838 0.00389 0.31202 -0.16984 0.00021 6 3S -0.00011 0.00004 -0.00027 0.00050 0.17466 7 3PX -0.00002 0.00003 0.00012 0.00016 -0.06929 8 3PY -0.00010 0.00007 -0.00014 -0.00043 -0.41433 9 3PZ -0.17756 -0.00214 0.42098 -0.25165 0.00035 10 4XX 0.00001 0.00000 0.00000 -0.00002 -0.01063 11 4YY 0.00000 0.00000 0.00000 0.00002 0.00520 12 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 13 4XY 0.00000 0.00000 0.00001 0.00000 0.00095 14 4XZ 0.00456 -0.01357 -0.01886 -0.01583 0.00004 15 4YZ -0.00734 0.00910 0.00001 0.01968 -0.00004 16 2 C 1S -0.00001 0.00000 0.00000 0.00002 0.00772 17 2S 0.00002 0.00000 0.00000 -0.00005 -0.03084 18 2PX -0.00004 0.00005 0.00006 0.00011 0.05539 19 2PY 0.00002 0.00002 -0.00001 -0.00004 -0.01144 20 2PZ 0.06025 -0.18244 -0.32094 -0.11760 0.00046 21 3S 0.00008 -0.00003 -0.00003 -0.00022 0.06266 22 3PX -0.00003 0.00004 0.00013 0.00023 0.05582 23 3PY 0.00002 0.00004 0.00008 0.00005 0.14158 24 3PZ 0.03652 -0.20946 -0.41974 -0.14813 0.00062 25 4XX -0.00001 -0.00001 0.00001 0.00001 0.00528 26 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00261 27 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00137 28 4XY 0.00000 0.00000 0.00000 0.00001 0.00487 29 4XZ 0.01583 0.00348 -0.01794 0.01821 -0.00003 30 4YZ 0.00931 0.00372 -0.00040 0.01887 -0.00005 31 3 C 1S -0.00003 0.00001 0.00000 0.00002 0.00792 32 2S 0.00010 -0.00005 0.00000 -0.00011 -0.03348 33 2PX -0.00013 0.00001 0.00000 0.00015 0.08145 34 2PY -0.00001 0.00000 0.00003 0.00001 0.00000 35 2PZ -0.19176 0.22071 0.00000 0.38266 -0.00066 36 3S -0.00011 0.00013 0.00000 0.00088 0.39564 37 3PX 0.00029 -0.00028 0.00000 -0.00016 0.32899 38 3PY -0.00001 0.00000 -0.00055 0.00001 0.00000 39 3PZ -0.14126 0.21564 0.00000 0.49209 -0.00123 40 4XX 0.00000 0.00000 0.00000 0.00002 0.00710 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00427 42 4ZZ -0.00002 0.00000 0.00000 0.00000 -0.00346 43 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 44 4XZ -0.02674 0.00615 0.00000 0.00015 -0.00003 45 4YZ 0.00000 0.00000 -0.03195 0.00000 0.00000 46 4 H 1S -0.00001 0.00001 0.00001 -0.00002 -0.01056 47 2S -0.00001 0.00007 0.00003 -0.00010 -0.00804 48 5 C 1S 0.00001 0.00002 0.00000 -0.00005 -0.01524 49 2S -0.00003 -0.00008 0.00000 0.00012 0.03990 50 2PX -0.00011 -0.00016 0.00000 0.00008 0.02719 51 2PY 0.00001 0.00000 0.00001 0.00001 0.00000 52 2PZ 0.30239 0.10941 0.00000 0.33611 -0.00088 53 3S -0.00007 -0.00009 0.00000 0.00005 -0.12467 54 3PX -0.00005 -0.00006 0.00000 -0.00010 0.10513 55 3PY 0.00001 0.00001 0.00007 0.00000 0.00000 56 3PZ 0.22610 0.14760 0.00000 0.41775 -0.00117 57 4XX 0.00000 -0.00001 0.00000 -0.00002 -0.01353 58 4YY 0.00000 0.00000 0.00000 0.00001 0.00430 59 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00211 60 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 61 4XZ 0.00258 0.02791 0.00000 -0.00809 0.00001 62 4YZ 0.00000 0.00000 0.03220 0.00000 0.00000 63 6 C 1S 0.00001 0.00000 0.00000 -0.00005 -0.03168 64 2S 0.00000 -0.00001 -0.00001 0.00010 0.07304 65 2PX 0.00005 -0.00003 0.00005 -0.00004 -0.04982 66 2PY 0.00001 0.00000 0.00002 0.00009 0.05597 67 2PZ -0.22838 0.00389 -0.31202 -0.16984 0.00020 68 3S -0.00012 0.00004 0.00027 0.00051 0.17466 69 3PX -0.00003 0.00004 -0.00012 0.00016 -0.06929 70 3PY 0.00009 -0.00007 -0.00015 0.00042 0.41433 71 3PZ -0.17756 -0.00214 -0.42098 -0.25165 0.00033 72 4XX 0.00001 0.00000 0.00000 -0.00002 -0.01063 73 4YY 0.00000 0.00000 0.00000 0.00001 0.00520 74 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 75 4XY 0.00000 0.00000 0.00001 0.00000 -0.00095 76 4XZ 0.00456 -0.01357 0.01886 -0.01583 0.00004 77 4YZ 0.00734 -0.00910 0.00001 -0.01968 0.00004 78 7 C 1S -0.00001 0.00000 0.00000 0.00002 0.00772 79 2S 0.00002 0.00000 0.00000 -0.00005 -0.03084 80 2PX -0.00004 0.00005 -0.00006 0.00012 0.05539 81 2PY -0.00001 -0.00002 0.00000 0.00003 0.01144 82 2PZ 0.06025 -0.18244 0.32094 -0.11760 0.00046 83 3S 0.00008 -0.00004 0.00003 -0.00022 0.06266 84 3PX -0.00003 0.00004 -0.00013 0.00024 0.05582 85 3PY -0.00002 -0.00004 0.00009 -0.00007 -0.14158 86 3PZ 0.03652 -0.20946 0.41974 -0.14813 0.00064 87 4XX -0.00001 -0.00001 -0.00001 0.00001 0.00528 88 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00261 89 4ZZ 0.00001 0.00000 0.00001 0.00000 -0.00137 90 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00487 91 4XZ 0.01583 0.00348 0.01794 0.01821 -0.00003 92 4YZ -0.00931 -0.00372 -0.00040 -0.01887 0.00005 93 8 H 1S 0.00000 0.00002 -0.00001 0.00004 0.01248 94 2S -0.00007 0.00007 0.00001 -0.00052 -0.46627 95 9 N 1S 0.00016 -0.00008 0.00000 -0.00030 -0.11457 96 2S -0.00039 0.00018 0.00000 0.00054 0.18317 97 2PX 0.00033 -0.00017 0.00000 -0.00057 -0.18964 98 2PY 0.00002 -0.00001 0.00012 -0.00001 0.00000 99 2PZ 0.37260 -0.14373 0.00000 -0.16518 0.00113 100 3S -0.00056 0.00045 -0.00001 0.00324 1.58177 101 3PX 0.00048 -0.00034 0.00001 -0.00132 -0.43033 102 3PY 0.00002 -0.00001 0.00063 -0.00002 0.00000 103 3PZ 0.34475 -0.16656 0.00000 -0.25167 0.00244 104 4XX -0.00002 -0.00001 0.00000 -0.00005 -0.02016 105 4YY -0.00003 0.00001 0.00000 -0.00004 -0.02298 106 4ZZ 0.00008 -0.00003 0.00000 -0.00008 -0.02776 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ -0.00857 0.01113 0.00000 0.02098 -0.00009 109 4YZ 0.00000 0.00000 -0.00674 0.00000 0.00000 110 10 H 1S 0.00022 -0.00015 0.00005 -0.00039 -0.08948 111 2S 0.00023 -0.00032 0.00061 -0.00238 -1.07311 112 11 H 1S 0.00022 -0.00015 -0.00005 -0.00038 -0.08948 113 2S 0.00023 -0.00032 -0.00059 -0.00234 -1.07310 114 12 H 1S 0.00000 0.00002 0.00000 0.00004 0.01248 115 2S -0.00007 0.00007 -0.00001 -0.00052 -0.46627 116 13 H 1S -0.00001 0.00001 -0.00001 -0.00002 -0.01056 117 2S -0.00001 0.00007 -0.00003 -0.00009 -0.00804 118 14 N 1S 0.00000 -0.00004 0.00000 0.00007 0.01434 119 2S 0.00001 0.00007 0.00000 -0.00015 -0.03860 120 2PX 0.00001 0.00003 0.00000 0.00005 0.04943 121 2PY 0.00000 0.00002 0.00000 -0.00001 0.00000 122 2PZ 0.02750 0.42218 0.00000 -0.34656 0.00075 123 3S -0.00002 0.00032 0.00000 -0.00056 -0.13057 124 3PX -0.00003 0.00005 0.00000 -0.00012 0.02586 125 3PY 0.00000 0.00001 0.00009 -0.00001 0.00000 126 3PZ 0.01913 0.32092 0.00000 -0.30810 0.00071 127 4XX -0.00001 -0.00002 0.00000 0.00003 0.00427 128 4YY 0.00000 -0.00002 0.00000 0.00002 0.00216 129 4ZZ 0.00000 0.00001 0.00000 -0.00002 -0.00260 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ -0.02043 -0.02802 0.00000 -0.00586 0.00003 132 4YZ 0.00000 0.00000 0.00143 0.00000 0.00000 133 15 O 1S 0.00000 0.00001 0.00000 -0.00002 -0.00206 134 2S 0.00001 -0.00002 0.00001 0.00005 0.00559 135 2PX -0.00008 -0.00004 -0.00001 -0.00004 -0.01720 136 2PY -0.00002 0.00000 0.00001 -0.00007 -0.01283 137 2PZ -0.12284 -0.32424 -0.02811 0.17304 -0.00034 138 3S 0.00002 -0.00005 -0.00007 0.00016 0.02032 139 3PX -0.00006 -0.00003 0.00002 -0.00004 -0.01772 140 3PY -0.00002 0.00001 0.00003 -0.00011 -0.01844 141 3PZ -0.09329 -0.29587 -0.01049 0.18021 -0.00037 142 4XX 0.00000 0.00000 0.00000 0.00000 -0.00057 143 4YY 0.00000 0.00000 0.00000 0.00001 0.00106 144 4ZZ 0.00000 0.00000 0.00001 -0.00001 -0.00026 145 4XY 0.00000 0.00000 0.00000 0.00000 -0.00116 146 4XZ 0.00058 -0.00278 -0.00186 0.00243 -0.00001 147 4YZ 0.00442 -0.00316 0.00135 0.00788 -0.00002 148 16 O 1S 0.00000 0.00001 0.00000 -0.00002 -0.00206 149 2S 0.00001 -0.00002 -0.00001 0.00005 0.00559 150 2PX -0.00007 -0.00004 0.00001 -0.00004 -0.01720 151 2PY 0.00001 -0.00002 0.00001 0.00009 0.01283 152 2PZ -0.12284 -0.32424 0.02811 0.17304 -0.00034 153 3S 0.00002 -0.00005 0.00007 0.00016 0.02032 154 3PX -0.00005 -0.00003 -0.00002 -0.00004 -0.01772 155 3PY 0.00002 -0.00003 0.00003 0.00012 0.01844 156 3PZ -0.09329 -0.29587 0.01049 0.18021 -0.00037 157 4XX 0.00000 0.00000 0.00000 0.00000 -0.00057 158 4YY 0.00000 0.00000 0.00000 0.00001 0.00106 159 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00026 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00116 161 4XZ 0.00058 -0.00278 0.00186 0.00243 -0.00001 162 4YZ -0.00442 0.00316 0.00135 -0.00788 0.00002 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.09087 0.09788 0.15201 0.15729 0.15849 1 1 C 1S 0.04825 -0.01232 0.05028 -0.00005 0.03745 2 2S -0.08295 0.00224 -0.06798 0.00019 -0.09851 3 2PX 0.05106 -0.02823 0.08773 -0.00015 0.13848 4 2PY 0.10880 -0.19020 0.12511 -0.00006 0.09180 5 2PZ -0.00006 0.00023 0.00014 0.26660 0.00035 6 3S -0.71827 0.47387 -1.01524 -0.00086 0.18616 7 3PX 0.21855 -0.18724 0.25379 -0.00097 0.78026 8 3PY 0.30156 -0.44462 0.31580 -0.00168 0.85594 9 3PZ -0.00009 0.00014 0.00002 0.51814 0.00073 10 4XX -0.00937 0.00319 0.00457 -0.00001 -0.00395 11 4YY 0.01945 0.00210 0.00226 -0.00001 0.01962 12 4ZZ -0.00097 -0.00410 0.00033 0.00001 -0.00427 13 4XY 0.01569 -0.00928 0.00631 0.00002 -0.00588 14 4XZ 0.00001 0.00001 0.00001 -0.00960 -0.00001 15 4YZ 0.00000 0.00000 0.00000 -0.01626 -0.00002 16 2 C 1S 0.04202 -0.00791 0.01651 0.00010 -0.03020 17 2S -0.07393 0.00807 0.00084 -0.00024 0.09502 18 2PX -0.04407 0.02036 -0.08591 -0.00005 0.09983 19 2PY 0.09750 -0.07445 0.16816 0.00018 -0.09870 20 2PZ 0.00012 -0.00011 -0.00003 -0.28698 -0.00028 21 3S -0.60243 0.22697 -0.66525 -0.00014 -0.27902 22 3PX -0.28289 0.09283 -0.48413 -0.00105 0.74650 23 3PY 0.16522 -0.08016 0.19178 0.00150 -0.86846 24 3PZ 0.00016 -0.00012 -0.00005 -0.53223 -0.00042 25 4XX -0.00915 0.00029 -0.00491 0.00001 0.00693 26 4YY 0.01783 -0.00051 0.00185 0.00003 -0.02204 27 4ZZ -0.00104 -0.00090 0.00284 -0.00001 0.00567 28 4XY -0.01855 0.01332 -0.00976 -0.00001 0.00373 29 4XZ 0.00000 -0.00002 -0.00001 -0.00707 -0.00001 30 4YZ -0.00001 0.00000 -0.00001 0.01827 0.00002 31 3 C 1S 0.01697 0.00000 0.00000 0.00004 -0.01491 32 2S -0.03725 0.00000 0.00000 -0.00011 0.08436 33 2PX 0.11925 0.00000 0.00000 0.00003 0.17274 34 2PY 0.00000 -0.06064 -0.04915 -0.00002 0.00000 35 2PZ 0.00008 0.00000 0.00007 -0.34731 -0.00040 36 3S -0.16970 0.00000 0.00000 0.00067 -0.47331 37 3PX 0.15682 0.00000 0.00000 0.00230 -0.52930 38 3PY 0.00000 0.10799 -0.22675 -0.00007 0.00000 39 3PZ 0.00005 -0.00001 0.00011 -0.51673 -0.00078 40 4XX 0.02814 0.00000 0.00000 0.00000 0.01885 41 4YY -0.02108 0.00000 0.00000 0.00003 -0.03014 42 4ZZ -0.00492 0.00000 0.00000 -0.00002 0.00538 43 4XY 0.00000 0.02757 0.00979 0.00000 0.00000 44 4XZ -0.00001 0.00000 0.00000 0.00965 0.00001 45 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 46 4 H 1S 0.08203 -0.04095 0.02968 0.00012 -0.07998 47 2S 0.75917 -0.33117 0.80335 0.00216 -1.16224 48 5 C 1S 0.02170 0.00000 0.00000 -0.00003 -0.01089 49 2S -0.06116 0.00000 0.00000 0.00013 -0.01671 50 2PX -0.12949 0.00000 0.00000 -0.00019 0.23291 51 2PY 0.00000 -0.05935 0.01508 0.00001 0.00000 52 2PZ -0.00019 -0.00001 -0.00008 0.35421 0.00037 53 3S 0.06282 0.00000 0.00000 -0.00077 0.70599 54 3PX -0.12381 0.00000 0.00000 0.00085 -0.42952 55 3PY 0.00000 0.01531 -0.41563 -0.00008 0.00000 56 3PZ -0.00025 -0.00001 -0.00011 0.54904 0.00043 57 4XX 0.03141 0.00000 0.00000 0.00002 -0.02517 58 4YY -0.01881 0.00000 0.00000 -0.00004 0.03116 59 4ZZ -0.00672 0.00000 0.00000 0.00001 -0.00129 60 4XY 0.00000 -0.00872 0.01909 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00775 0.00001 62 4YZ 0.00000 0.00001 0.00002 0.00000 0.00000 63 6 C 1S 0.04825 0.01232 -0.05028 -0.00007 0.03745 64 2S -0.08295 -0.00223 0.06798 0.00022 -0.09851 65 2PX 0.05106 0.02823 -0.08773 -0.00018 0.13848 66 2PY -0.10881 -0.19020 0.12511 0.00012 -0.09180 67 2PZ -0.00006 -0.00022 -0.00026 0.26659 0.00035 68 3S -0.71828 -0.47386 1.01524 -0.00043 0.18615 69 3PX 0.21855 0.18724 -0.25379 -0.00109 0.78026 70 3PY -0.30156 -0.44462 0.31579 0.00180 -0.85594 71 3PZ -0.00009 -0.00013 -0.00025 0.51814 0.00076 72 4XX -0.00937 -0.00319 -0.00457 -0.00002 -0.00395 73 4YY 0.01945 -0.00210 -0.00226 -0.00001 0.01962 74 4ZZ -0.00097 0.00410 -0.00033 0.00001 -0.00427 75 4XY -0.01569 -0.00927 0.00631 -0.00002 0.00588 76 4XZ 0.00001 -0.00001 -0.00001 -0.00960 -0.00001 77 4YZ 0.00000 0.00000 0.00000 0.01626 0.00002 78 7 C 1S 0.04202 0.00791 -0.01651 0.00009 -0.03020 79 2S -0.07393 -0.00807 -0.00084 -0.00024 0.09502 80 2PX -0.04407 -0.02036 0.08591 -0.00002 0.09983 81 2PY -0.09750 -0.07444 0.16816 -0.00012 0.09870 82 2PZ 0.00013 0.00012 0.00015 -0.28698 -0.00028 83 3S -0.60243 -0.22696 0.66525 0.00020 -0.27902 84 3PX -0.28289 -0.09283 0.48413 -0.00084 0.74649 85 3PY -0.16522 -0.08016 0.19179 -0.00142 0.86846 86 3PZ 0.00017 0.00014 0.00028 -0.53223 -0.00045 87 4XX -0.00915 -0.00029 0.00491 0.00001 0.00693 88 4YY 0.01783 0.00051 -0.00185 0.00002 -0.02204 89 4ZZ -0.00104 0.00090 -0.00284 -0.00001 0.00567 90 4XY 0.01855 0.01332 -0.00976 0.00001 -0.00373 91 4XZ 0.00000 0.00002 0.00002 -0.00707 -0.00001 92 4YZ 0.00001 0.00000 0.00000 -0.01827 -0.00002 93 8 H 1S 0.08523 -0.02174 0.04405 -0.00002 0.05753 94 2S 0.89873 -0.76781 0.98047 -0.00151 1.21042 95 9 N 1S -0.05647 0.00000 0.00000 -0.00004 -0.02655 96 2S 0.10742 0.00000 0.00000 0.00003 0.07764 97 2PX 0.03323 0.00000 0.00000 0.00010 0.02888 98 2PY 0.00000 -0.31624 -0.23847 -0.00005 0.00000 99 2PZ 0.00034 0.00002 0.00000 0.08047 0.00030 100 3S 0.67081 -0.00001 0.00000 0.00164 0.03915 101 3PX 0.06803 0.00000 0.00000 0.00056 -0.03320 102 3PY 0.00000 -0.83297 -0.60818 -0.00013 0.00000 103 3PZ 0.00059 0.00005 -0.00001 0.20033 0.00046 104 4XX -0.01799 0.00000 0.00000 0.00001 -0.00950 105 4YY -0.00331 0.00000 0.00000 -0.00001 0.00166 106 4ZZ -0.00711 0.00000 0.00000 -0.00002 0.00488 107 4XY 0.00000 -0.00979 -0.01208 0.00000 0.00000 108 4XZ 0.00001 0.00000 0.00001 -0.02223 -0.00002 109 4YZ 0.00000 -0.00005 -0.00001 0.00000 0.00000 110 10 H 1S -0.03498 -0.06557 -0.07275 0.00012 -0.01753 111 2S -0.32295 -1.08640 -0.87598 -0.00057 -0.14935 112 11 H 1S -0.03497 0.06557 0.07275 0.00015 -0.01753 113 2S -0.32294 1.08641 0.87599 -0.00016 -0.14935 114 12 H 1S 0.08523 0.02174 -0.04405 -0.00003 0.05753 115 2S 0.89874 0.76780 -0.98046 -0.00191 1.21043 116 13 H 1S 0.08203 0.04095 -0.02968 0.00011 -0.07998 117 2S 0.75918 0.33116 -0.80336 0.00177 -1.16224 118 14 N 1S -0.04423 0.00000 0.00000 0.00000 0.05788 119 2S 0.10866 0.00000 0.00000 0.00004 -0.14803 120 2PX -0.10377 0.00000 0.00000 -0.00006 0.06902 121 2PY 0.00000 -0.00691 0.00380 -0.00001 0.00000 122 2PZ -0.00002 0.00001 0.00004 -0.16740 -0.00002 123 3S 0.43523 0.00000 0.00000 -0.00030 -0.51517 124 3PX -0.01288 0.00000 0.00000 0.00020 -0.15439 125 3PY 0.00000 -0.04719 0.17593 0.00002 0.00000 126 3PZ -0.00003 0.00001 0.00004 -0.18573 0.00000 127 4XX -0.01085 0.00000 0.00000 0.00002 0.01460 128 4YY -0.00983 0.00000 0.00000 0.00001 0.01174 129 4ZZ 0.00609 0.00000 0.00000 0.00000 -0.01261 130 4XY 0.00000 0.00741 -0.00890 0.00000 0.00000 131 4XZ 0.00001 0.00000 0.00000 -0.01718 -0.00002 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.01446 -0.00008 -0.00022 0.00001 -0.02416 134 2S -0.03617 -0.00166 0.00753 -0.00002 0.05403 135 2PX 0.06088 -0.00396 0.00415 0.00004 -0.06285 136 2PY 0.03377 -0.02182 0.03264 -0.00004 -0.06654 137 2PZ -0.00001 -0.00001 -0.00002 0.06617 0.00004 138 3S -0.13111 0.02283 -0.08094 -0.00013 0.25756 139 3PX 0.07550 -0.00771 0.01731 0.00005 -0.09320 140 3PY 0.07957 -0.01947 0.04579 0.00005 -0.17194 141 3PZ -0.00002 0.00000 -0.00004 0.07306 0.00006 142 4XX 0.00017 -0.00157 0.00369 0.00000 0.00028 143 4YY -0.00118 0.00033 -0.00114 0.00000 0.00065 144 4ZZ 0.00168 -0.00042 0.00146 0.00000 -0.00541 145 4XY -0.00033 -0.00118 0.00056 -0.00001 0.00089 146 4XZ 0.00000 0.00000 0.00000 0.00185 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00558 0.00000 148 16 O 1S 0.01446 0.00008 0.00022 0.00001 -0.02416 149 2S -0.03617 0.00166 -0.00753 -0.00002 0.05403 150 2PX 0.06088 0.00396 -0.00415 0.00004 -0.06285 151 2PY -0.03377 -0.02182 0.03264 0.00006 0.06654 152 2PZ -0.00001 0.00001 -0.00001 0.06617 0.00004 153 3S -0.13111 -0.02283 0.08095 -0.00011 0.25756 154 3PX 0.07550 0.00771 -0.01731 0.00005 -0.09320 155 3PY -0.07957 -0.01947 0.04579 -0.00003 0.17194 156 3PZ -0.00001 -0.00001 0.00000 0.07306 0.00004 157 4XX 0.00017 0.00157 -0.00369 0.00000 0.00028 158 4YY -0.00118 -0.00033 0.00114 0.00000 0.00065 159 4ZZ 0.00168 0.00042 -0.00146 0.00000 -0.00541 160 4XY 0.00033 -0.00118 0.00056 0.00001 -0.00089 161 4XZ 0.00000 0.00000 0.00000 0.00185 0.00000 162 4YZ 0.00000 0.00000 0.00000 -0.00558 0.00000 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.18890 0.20571 0.23710 0.27813 0.28554 1 1 C 1S 0.06617 -0.01052 0.06507 0.00162 0.00123 2 2S -0.12543 0.06176 -0.13263 -0.04291 -0.00013 3 2PX 0.02009 0.14069 -0.03454 -0.12625 0.08561 4 2PY 0.07143 -0.04612 -0.11829 -0.04462 -0.03954 5 2PZ 0.00004 -0.00011 0.00007 0.00001 0.00002 6 3S -0.93943 -0.37970 -0.68285 0.47798 -0.08825 7 3PX 0.01188 0.39497 0.63712 -1.11568 0.43458 8 3PY 0.62110 -0.67261 -0.29938 0.08921 -0.29715 9 3PZ 0.00001 -0.00015 0.00034 -0.00019 0.00018 10 4XX 0.01657 -0.01861 0.00079 0.01079 -0.01027 11 4YY -0.00429 0.00661 0.00772 -0.00670 0.00563 12 4ZZ -0.00303 0.00619 -0.00120 -0.00326 0.00212 13 4XY -0.01408 -0.00865 -0.02474 0.02723 -0.00638 14 4XZ 0.00001 0.00000 0.00000 0.00001 -0.00001 15 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00000 16 2 C 1S -0.07230 0.07524 0.01040 -0.07020 -0.00748 17 2S 0.13459 -0.17575 0.05042 0.09523 -0.01795 18 2PX 0.02171 -0.06023 -0.05085 0.01510 0.07483 19 2PY -0.16776 0.01617 -0.08427 0.17519 -0.01628 20 2PZ 0.00000 0.00011 -0.00004 0.00001 -0.00003 21 3S 0.99980 -0.79083 -1.08510 1.82141 0.18479 22 3PX 0.07174 -0.29341 -0.09197 -0.02189 0.25903 23 3PY -0.82537 0.57087 -0.97686 0.68976 0.48311 24 3PZ 0.00002 0.00016 -0.00012 -0.00003 -0.00015 25 4XX -0.01511 0.01778 -0.03035 -0.01727 0.00547 26 4YY 0.00132 -0.00997 0.02521 0.00168 -0.01105 27 4ZZ 0.00243 -0.00199 0.00624 0.00464 0.00178 28 4XY -0.00457 0.02322 0.01944 -0.02626 0.01003 29 4XZ -0.00001 0.00001 -0.00001 -0.00001 0.00000 30 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00002 31 3 C 1S 0.00000 -0.04152 -0.14119 0.00000 -0.03434 32 2S 0.00000 0.02685 0.21724 0.00000 0.04263 33 2PX 0.00000 0.02573 -0.05628 0.00000 0.02139 34 2PY -0.13796 0.00000 0.00000 0.19842 -0.00001 35 2PZ 0.00000 0.00017 -0.00015 -0.00001 -0.00004 36 3S 0.00001 1.54848 2.72378 0.00003 1.05362 37 3PX 0.00000 0.40196 -0.51103 0.00000 0.01645 38 3PY -0.11339 0.00000 0.00000 1.12643 -0.00003 39 3PZ -0.00001 0.00034 -0.00060 -0.00002 -0.00009 40 4XX 0.00000 0.01663 -0.02324 0.00000 0.01032 41 4YY 0.00000 -0.00900 -0.00408 0.00000 -0.01285 42 4ZZ 0.00000 -0.00328 0.01214 0.00000 0.00289 43 4XY 0.02205 0.00000 0.00000 0.01057 0.00000 44 4XZ 0.00000 0.00001 -0.00002 0.00000 0.00001 45 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 46 4 H 1S -0.04874 -0.03194 -0.02818 0.06697 -0.06417 47 2S -1.33223 0.91309 -0.40321 0.16303 -0.00612 48 5 C 1S 0.00000 -0.11717 -0.05637 0.00000 0.00999 49 2S 0.00000 0.20575 0.08231 0.00000 -0.10434 50 2PX 0.00000 0.26932 -0.24674 0.00000 -0.01092 51 2PY 0.09676 0.00000 0.00000 0.29826 -0.00001 52 2PZ 0.00000 -0.00013 0.00003 0.00000 0.00018 53 3S 0.00000 1.05045 1.69623 0.00000 -0.24030 54 3PX 0.00001 1.15729 -1.46837 0.00002 1.04779 55 3PY -0.15119 0.00000 0.00000 1.28961 -0.00003 56 3PZ 0.00001 -0.00005 -0.00017 -0.00002 0.00050 57 4XX 0.00000 -0.03682 0.00661 0.00000 -0.03226 58 4YY 0.00000 -0.00533 -0.00661 0.00000 -0.00485 59 4ZZ 0.00000 0.01637 -0.00368 0.00000 0.00990 60 4XY 0.01100 0.00000 0.00000 0.06093 0.00000 61 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00004 62 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 63 6 C 1S -0.06617 -0.01052 0.06507 -0.00162 0.00123 64 2S 0.12543 0.06176 -0.13263 0.04291 -0.00013 65 2PX -0.02009 0.14069 -0.03454 0.12625 0.08561 66 2PY 0.07143 0.04611 0.11829 -0.04462 0.03954 67 2PZ -0.00004 -0.00011 0.00007 -0.00001 0.00002 68 3S 0.93943 -0.37971 -0.68285 -0.47799 -0.08822 69 3PX -0.01188 0.39497 0.63711 1.11571 0.43453 70 3PY 0.62111 0.67260 0.29938 0.08922 0.29714 71 3PZ -0.00002 -0.00018 0.00033 0.00019 0.00017 72 4XX -0.01657 -0.01861 0.00079 -0.01079 -0.01027 73 4YY 0.00429 0.00661 0.00772 0.00670 0.00563 74 4ZZ 0.00303 0.00619 -0.00120 0.00326 0.00212 75 4XY -0.01408 0.00865 0.02474 0.02723 0.00638 76 4XZ -0.00001 0.00000 0.00000 -0.00001 -0.00001 77 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00000 78 7 C 1S 0.07230 0.07524 0.01040 0.07020 -0.00748 79 2S -0.13459 -0.17575 0.05042 -0.09523 -0.01794 80 2PX -0.02171 -0.06023 -0.05085 -0.01510 0.07483 81 2PY -0.16776 -0.01617 0.08427 0.17519 0.01627 82 2PZ -0.00001 0.00011 -0.00005 -0.00003 -0.00003 83 3S -0.99981 -0.79082 -1.08510 -1.82141 0.18488 84 3PX -0.07174 -0.29341 -0.09197 0.02191 0.25903 85 3PY -0.82538 -0.57086 0.97686 0.68975 -0.48314 86 3PZ 0.00000 0.00018 -0.00016 -0.00001 -0.00013 87 4XX 0.01511 0.01778 -0.03035 0.01727 0.00547 88 4YY -0.00132 -0.00997 0.02521 -0.00168 -0.01105 89 4ZZ -0.00243 -0.00199 0.00624 -0.00464 0.00178 90 4XY -0.00457 -0.02322 -0.01944 -0.02626 -0.01003 91 4XZ 0.00001 0.00001 -0.00001 0.00001 0.00000 92 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00002 93 8 H 1S 0.00803 -0.02772 -0.01844 0.06639 0.01412 94 2S 0.97215 -0.20579 0.18764 -0.50153 0.06193 95 9 N 1S 0.00000 0.01668 0.05195 0.00000 0.00854 96 2S 0.00000 -0.00380 -0.07259 0.00000 0.01123 97 2PX 0.00000 0.07037 -0.18829 0.00000 0.02106 98 2PY -0.00201 0.00000 0.00000 0.00004 0.00000 99 2PZ 0.00001 -0.00021 0.00002 0.00000 -0.00004 100 3S 0.00000 -0.33253 -0.97820 -0.00001 -0.28695 101 3PX 0.00000 -0.03224 -0.90392 -0.00001 -0.16798 102 3PY -0.08777 0.00000 0.00000 -0.27130 0.00001 103 3PZ 0.00001 -0.00039 0.00012 0.00001 -0.00006 104 4XX 0.00000 0.00634 0.03211 0.00000 0.00659 105 4YY 0.00000 -0.00135 -0.01684 0.00000 -0.00357 106 4ZZ 0.00000 0.01161 0.01500 0.00000 0.01027 107 4XY -0.02410 0.00000 0.00000 -0.00093 0.00000 108 4XZ 0.00000 0.00001 -0.00005 0.00000 -0.00001 109 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.06910 0.00754 -0.01570 -0.01423 -0.00720 111 2S -0.13571 0.21011 -0.14679 -0.15942 0.04467 112 11 H 1S 0.06910 0.00754 -0.01570 0.01423 -0.00720 113 2S 0.13572 0.21011 -0.14679 0.15942 0.04466 114 12 H 1S -0.00803 -0.02772 -0.01844 -0.06639 0.01412 115 2S -0.97215 -0.20578 0.18763 0.50153 0.06191 116 13 H 1S 0.04874 -0.03194 -0.02818 -0.06697 -0.06416 117 2S 1.33224 0.91308 -0.40320 -0.16304 -0.00611 118 14 N 1S 0.00000 0.11333 -0.03445 0.00000 -0.08863 119 2S 0.00000 -0.24443 0.07343 0.00000 0.15809 120 2PX 0.00000 0.25094 -0.06338 0.00001 0.45102 121 2PY 0.03729 0.00000 0.00000 0.29770 -0.00001 122 2PZ 0.00000 0.00024 -0.00003 -0.00002 -0.00030 123 3S -0.00001 -1.54209 0.63435 0.00003 1.32144 124 3PX 0.00000 0.62043 -0.41340 0.00003 1.36895 125 3PY 0.30336 0.00000 0.00000 0.58845 -0.00001 126 3PZ -0.00001 0.00037 -0.00010 -0.00003 -0.00043 127 4XX 0.00000 0.03964 -0.01289 0.00000 -0.02211 128 4YY 0.00000 0.02788 -0.01153 0.00000 -0.04572 129 4ZZ 0.00000 -0.00628 0.00035 0.00000 0.03404 130 4XY 0.00218 0.00000 0.00000 -0.06608 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 133 15 O 1S 0.01633 -0.01074 -0.00637 0.04056 0.07617 134 2S -0.03929 0.03253 0.03343 -0.10125 -0.17220 135 2PX 0.07016 -0.08429 -0.01867 0.17417 0.05391 136 2PY -0.04396 -0.13277 0.05501 0.12226 0.31055 137 2PZ -0.00002 -0.00005 0.00001 -0.00007 -0.00001 138 3S -0.21646 0.09892 0.03999 -0.46489 -0.99409 139 3PX 0.11548 -0.13814 0.01963 0.28723 0.11511 140 3PY 0.05860 -0.11865 -0.00971 0.23076 0.76955 141 3PZ -0.00005 -0.00008 0.00002 -0.00011 -0.00009 142 4XX -0.00160 0.00130 0.00137 0.01016 -0.00604 143 4YY -0.00049 -0.00103 0.01438 -0.00107 -0.00215 144 4ZZ -0.00039 0.00083 0.00545 -0.00263 0.01749 145 4XY -0.01075 -0.01410 0.01034 0.00663 -0.01097 146 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00002 147 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 148 16 O 1S -0.01633 -0.01074 -0.00637 -0.04056 0.07617 149 2S 0.03929 0.03253 0.03343 0.10124 -0.17221 150 2PX -0.07016 -0.08429 -0.01867 -0.17417 0.05392 151 2PY -0.04396 0.13277 -0.05501 0.12225 -0.31056 152 2PZ 0.00002 -0.00006 0.00001 0.00007 0.00002 153 3S 0.21646 0.09891 0.03999 0.46485 -0.99411 154 3PX -0.11548 -0.13814 0.01963 -0.28723 0.11512 155 3PY 0.05860 0.11865 0.00971 0.23072 -0.76956 156 3PZ 0.00004 -0.00009 0.00002 0.00009 -0.00004 157 4XX 0.00160 0.00130 0.00137 -0.01016 -0.00604 158 4YY 0.00049 -0.00103 0.01438 0.00107 -0.00215 159 4ZZ 0.00039 0.00083 0.00545 0.00263 0.01749 160 4XY -0.01075 0.01410 -0.01034 0.00663 0.01097 161 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 162 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00001 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.31451 0.32978 0.34697 0.38588 0.48752 1 1 C 1S 0.07598 -0.01519 0.00981 -0.02477 0.01642 2 2S -0.09556 0.06813 0.05799 0.05113 0.00455 3 2PX -0.08320 0.02079 -0.13810 -0.04786 0.36031 4 2PY -0.20525 -0.11787 0.11500 0.06237 -0.22141 5 2PZ -0.00015 -0.00018 -0.00007 -0.00010 -0.00013 6 3S -2.28602 0.05665 -1.15868 0.09801 0.00348 7 3PX -0.59124 0.37079 -1.48694 1.57567 1.47173 8 3PY -0.82538 -1.23359 0.19203 -0.25229 -0.98788 9 3PZ -0.00003 -0.00021 -0.00042 0.00032 0.00042 10 4XX 0.01996 -0.03533 0.01008 -0.02847 0.02518 11 4YY -0.00718 0.04390 0.00462 0.02052 -0.00567 12 4ZZ -0.00502 -0.00199 -0.00222 0.00589 -0.01000 13 4XY -0.02147 0.01589 -0.01565 -0.01487 -0.01708 14 4XZ 0.00000 -0.00001 0.00001 0.00000 -0.00001 15 4YZ -0.00001 0.00003 0.00001 0.00000 -0.00001 16 2 C 1S -0.02285 0.03204 0.01270 0.04207 0.01182 17 2S 0.07463 -0.03520 -0.08909 0.00516 -0.05138 18 2PX -0.15156 0.22928 -0.14745 0.23792 -0.11876 19 2PY 0.08659 -0.01162 -0.21952 0.04437 -0.05438 20 2PZ 0.00002 0.00008 -0.00002 0.00011 -0.00003 21 3S -0.14949 -0.66058 0.74237 -2.37266 0.42506 22 3PX -1.73399 0.61605 -1.42061 0.20562 2.21984 23 3PY -0.12811 -0.18736 -0.91385 -0.74709 1.33235 24 3PZ -0.00028 0.00027 -0.00015 -0.00001 0.00033 25 4XX -0.02272 0.00660 -0.01719 -0.01567 0.04804 26 4YY 0.01027 0.01594 0.01961 0.00518 -0.02408 27 4ZZ 0.00544 -0.00850 -0.00226 0.00545 -0.01312 28 4XY 0.02525 -0.00645 0.01197 0.00678 0.01768 29 4XZ 0.00000 0.00001 0.00000 0.00000 0.00002 30 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 31 3 C 1S 0.00000 0.01137 0.07596 0.00000 0.00000 32 2S 0.00000 0.00209 -0.02136 0.00000 0.00000 33 2PX 0.00000 0.30072 0.28550 0.00000 0.00000 34 2PY -0.28204 0.00000 0.00000 -0.18736 -0.23463 35 2PZ 0.00000 0.00025 0.00014 0.00000 -0.00001 36 3S 0.00000 0.54401 -2.59122 0.00000 -0.00003 37 3PX -0.00001 2.39520 1.54551 0.00000 -0.00005 38 3PY -1.41252 -0.00001 0.00000 -1.05434 -2.24489 39 3PZ 0.00003 0.00113 0.00080 0.00002 0.00005 40 4XX 0.00000 0.05332 -0.01327 0.00000 0.00000 41 4YY 0.00000 -0.02133 0.03086 0.00000 0.00000 42 4ZZ 0.00000 -0.01799 -0.01511 0.00000 0.00000 43 4XY 0.04585 0.00000 0.00000 -0.03823 0.06074 44 4XZ 0.00000 0.00007 0.00002 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 46 4 H 1S -0.06342 0.04307 0.00974 -0.03211 -0.05052 47 2S 0.67011 -0.32747 -0.24665 -0.18799 0.02386 48 5 C 1S 0.00000 0.01891 -0.12086 0.00000 0.00000 49 2S 0.00000 0.03836 0.10740 0.00000 0.00001 50 2PX 0.00000 -0.16924 0.00880 0.00000 0.00000 51 2PY -0.17160 0.00000 0.00000 -0.15885 0.13134 52 2PZ 0.00000 -0.00015 0.00000 0.00000 -0.00001 53 3S 0.00000 -0.61760 2.97878 0.00001 0.00002 54 3PX 0.00000 -1.28637 0.07768 0.00001 -0.00006 55 3PY -1.49894 -0.00001 0.00000 -1.63464 2.51625 56 3PZ 0.00003 -0.00031 0.00002 0.00004 -0.00005 57 4XX 0.00000 0.00288 -0.01965 0.00000 0.00000 58 4YY 0.00000 0.01763 -0.03972 0.00000 0.00000 59 4ZZ 0.00000 -0.01116 0.02440 0.00000 0.00000 60 4XY 0.02991 0.00000 0.00000 0.03549 -0.03926 61 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 63 6 C 1S -0.07598 -0.01519 0.00981 0.02477 -0.01642 64 2S 0.09556 0.06813 0.05800 -0.05113 -0.00455 65 2PX 0.08320 0.02079 -0.13810 0.04786 -0.36031 66 2PY -0.20525 0.11787 -0.11500 0.06237 -0.22142 67 2PZ 0.00015 -0.00018 -0.00006 0.00010 0.00011 68 3S 2.28603 0.05667 -1.15866 -0.09802 -0.00336 69 3PX 0.59124 0.37079 -1.48694 -1.57567 -1.47168 70 3PY -0.82539 1.23359 -0.19204 -0.25230 -0.98795 71 3PZ 0.00006 -0.00026 -0.00041 -0.00031 -0.00036 72 4XX -0.01996 -0.03533 0.01008 0.02847 -0.02518 73 4YY 0.00718 0.04390 0.00462 -0.02052 0.00567 74 4ZZ 0.00502 -0.00199 -0.00222 -0.00589 0.01000 75 4XY -0.02147 -0.01589 0.01565 -0.01487 -0.01708 76 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00001 77 4YZ 0.00000 -0.00003 -0.00001 0.00000 -0.00001 78 7 C 1S 0.02285 0.03204 0.01270 -0.04207 -0.01181 79 2S -0.07463 -0.03520 -0.08909 -0.00516 0.05139 80 2PX 0.15156 0.22928 -0.14745 -0.23792 0.11877 81 2PY 0.08659 0.01162 0.21952 0.04437 -0.05439 82 2PZ -0.00002 0.00007 -0.00002 -0.00011 0.00002 83 3S 0.14949 -0.66058 0.74236 2.37266 -0.42519 84 3PX 1.73399 0.61606 -1.42061 -0.20563 -2.21978 85 3PY -0.12812 0.18736 0.91385 -0.74709 1.33242 86 3PZ 0.00028 0.00026 -0.00018 0.00004 -0.00037 87 4XX 0.02272 0.00660 -0.01719 0.01567 -0.04804 88 4YY -0.01027 0.01594 0.01961 -0.00518 0.02408 89 4ZZ -0.00544 -0.00850 -0.00226 -0.00545 0.01312 90 4XY 0.02525 0.00645 -0.01197 0.00678 0.01768 91 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00002 92 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S -0.08189 0.08100 -0.06736 -0.02692 -0.01703 94 2S -0.51042 -0.85267 -0.19590 0.28236 -0.00774 95 9 N 1S 0.00000 -0.04481 -0.05578 0.00000 0.00000 96 2S 0.00000 0.08860 0.01395 0.00000 0.00000 97 2PX 0.00000 0.37053 0.07156 0.00000 0.00000 98 2PY 0.14837 0.00000 0.00000 -0.05449 0.03589 99 2PZ -0.00001 -0.00055 -0.00008 0.00000 -0.00001 100 3S 0.00000 1.07707 1.65568 0.00000 -0.00002 101 3PX -0.00001 1.21118 1.30972 0.00000 -0.00001 102 3PY 0.56464 0.00000 0.00000 0.28758 0.41451 103 3PZ -0.00002 -0.00041 0.00003 -0.00001 0.00000 104 4XX 0.00000 -0.01635 -0.04208 0.00000 0.00000 105 4YY 0.00000 0.00336 0.02419 0.00000 0.00000 106 4ZZ 0.00000 -0.00466 -0.03602 0.00000 0.00000 107 4XY -0.04983 0.00000 0.00000 0.03668 -0.06714 108 4XZ 0.00000 0.00002 0.00004 0.00000 0.00000 109 4YZ 0.00005 0.00000 0.00000 -0.00006 0.00007 110 10 H 1S -0.09001 0.04185 0.06285 0.11430 -0.16215 111 2S 0.50711 0.59125 0.11881 0.11553 0.37915 112 11 H 1S 0.09001 0.04185 0.06285 -0.11430 0.16214 113 2S -0.50712 0.59125 0.11881 -0.11554 -0.37916 114 12 H 1S 0.08189 0.08100 -0.06736 0.02692 0.01702 115 2S 0.51042 -0.85267 -0.19590 -0.28235 0.00777 116 13 H 1S 0.06342 0.04307 0.00974 0.03211 0.05052 117 2S -0.67011 -0.32748 -0.24665 0.18799 -0.02389 118 14 N 1S 0.00000 -0.03763 0.00677 0.00000 0.00000 119 2S 0.00000 0.06193 0.01130 0.00000 0.00000 120 2PX 0.00000 -0.11965 0.25652 0.00000 0.00001 121 2PY 0.00862 0.00000 0.00000 0.45593 0.39407 122 2PZ 0.00000 0.00002 0.00001 -0.00002 -0.00001 123 3S -0.00001 0.79502 -0.30210 -0.00001 0.00002 124 3PX 0.00000 -0.76211 0.58561 0.00001 -0.00003 125 3PY 0.57034 0.00001 0.00000 1.95543 -0.73113 126 3PZ -0.00002 -0.00009 0.00002 -0.00007 0.00002 127 4XX 0.00000 -0.00985 0.00712 0.00000 0.00000 128 4YY 0.00000 -0.01203 -0.02216 0.00000 0.00000 129 4ZZ 0.00000 -0.01099 0.01898 0.00000 0.00000 130 4XY -0.00186 0.00000 0.00000 -0.01611 -0.05198 131 4XZ 0.00000 0.00001 0.00001 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00001 0.00003 133 15 O 1S 0.01096 -0.00724 0.00627 0.05683 0.00876 134 2S -0.03012 0.01209 0.02452 -0.10558 0.03040 135 2PX 0.05806 0.02689 -0.07022 0.15419 -0.01896 136 2PY -0.00803 0.01139 0.11468 0.12342 0.17722 137 2PZ -0.00001 -0.00001 -0.00002 -0.00011 -0.00004 138 3S -0.28310 0.14582 -0.19451 -1.18396 0.18912 139 3PX 0.10263 0.06436 -0.07917 0.47870 -0.00772 140 3PY 0.11143 -0.10124 0.16926 0.58511 -0.04287 141 3PZ -0.00007 0.00004 -0.00005 -0.00031 0.00005 142 4XX 0.00222 -0.00280 0.00050 0.00975 0.02055 143 4YY -0.01029 0.00903 0.02302 -0.00628 0.04970 144 4ZZ -0.00279 -0.00550 0.01475 0.00060 0.00981 145 4XY -0.01085 0.00773 0.00780 -0.00447 0.05337 146 4XZ 0.00000 -0.00001 0.00000 -0.00001 -0.00002 147 4YZ 0.00000 -0.00001 -0.00001 0.00000 -0.00002 148 16 O 1S -0.01096 -0.00724 0.00627 -0.05683 -0.00876 149 2S 0.03012 0.01209 0.02452 0.10559 -0.03040 150 2PX -0.05806 0.02689 -0.07022 -0.15419 0.01897 151 2PY -0.00803 -0.01139 -0.11468 0.12342 0.17721 152 2PZ 0.00001 -0.00001 -0.00001 0.00010 0.00003 153 3S 0.28310 0.14582 -0.19451 1.18397 -0.18912 154 3PX -0.10263 0.06436 -0.07918 -0.47870 0.00772 155 3PY 0.11143 0.10124 -0.16926 0.58511 -0.04286 156 3PZ 0.00006 0.00003 -0.00004 0.00026 -0.00004 157 4XX -0.00222 -0.00280 0.00050 -0.00975 -0.02055 158 4YY 0.01029 0.00903 0.02302 0.00628 -0.04970 159 4ZZ 0.00279 -0.00550 0.01475 -0.00060 -0.00981 160 4XY -0.01085 -0.00773 -0.00780 -0.00447 0.05337 161 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00002 162 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00002 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.49423 0.50290 0.51901 0.54857 0.55841 1 1 C 1S 0.08629 0.00013 -0.02848 0.04689 0.03135 2 2S 0.01437 0.00010 -0.42932 -0.01114 0.11708 3 2PX -0.10865 -0.00027 -0.08549 -0.22033 -0.18781 4 2PY -0.07551 -0.00013 -0.16315 -0.04735 0.08772 5 2PZ -0.00078 0.44080 -0.00001 -0.00086 -0.00006 6 3S -3.87589 -0.00624 1.50227 -0.55055 -1.26965 7 3PX -1.83317 -0.00287 0.70920 2.01077 -0.43374 8 3PY -2.08335 -0.00335 0.91476 -1.47938 -0.70271 9 3PZ 0.00015 -0.31003 0.00017 0.00124 0.00002 10 4XX 0.01417 0.00002 -0.06254 0.02455 0.03295 11 4YY 0.01767 0.00005 -0.02808 0.04011 0.00741 12 4ZZ -0.01665 -0.00003 0.01421 -0.02284 -0.01258 13 4XY -0.01106 -0.00001 0.02275 -0.00584 0.05657 14 4XZ -0.00001 0.01121 -0.00001 -0.00004 -0.00001 15 4YZ 0.00001 0.00798 -0.00002 -0.00003 0.00003 16 2 C 1S -0.08242 -0.00013 0.02245 -0.06064 -0.01996 17 2S -0.13559 -0.00026 -0.45807 0.05927 -0.07184 18 2PX -0.15230 -0.00029 0.07692 0.05436 -0.13236 19 2PY -0.04605 -0.00012 -0.27773 0.18714 -0.13935 20 2PZ -0.00067 0.41750 0.00000 -0.00033 -0.00017 21 3S 4.06494 0.00651 -0.60939 0.92796 0.86294 22 3PX -1.89403 -0.00302 0.32678 1.75259 -0.24056 23 3PY 2.19999 0.00353 -0.36489 1.51868 0.48224 24 3PZ 0.00016 -0.30631 0.00004 0.00047 0.00010 25 4XX -0.03260 -0.00006 -0.07006 -0.05948 -0.02205 26 4YY -0.00416 0.00000 -0.00970 -0.00840 0.00325 27 4ZZ 0.00821 0.00001 0.00571 0.03176 0.00424 28 4XY 0.00898 0.00001 -0.02497 -0.01735 -0.04478 29 4XZ 0.00002 -0.01227 -0.00002 0.00004 0.00000 30 4YZ -0.00001 0.01123 0.00000 -0.00002 -0.00002 31 3 C 1S -0.06506 -0.00008 0.01747 0.00000 0.00329 32 2S 0.30206 0.00063 -0.57115 0.00000 0.36037 33 2PX 0.17376 0.00022 -0.10849 0.00000 -0.57180 34 2PY 0.00000 0.00000 0.00000 -0.52255 0.00000 35 2PZ -0.00045 0.38760 -0.00025 0.00000 0.00024 36 3S 1.62827 0.00239 0.16933 0.00001 0.55226 37 3PX 3.54092 0.00579 -1.61068 0.00001 1.61837 38 3PY -0.00003 -0.00003 0.00000 -2.14085 0.00000 39 3PZ 0.00136 -0.29186 -0.00033 0.00004 -0.00019 40 4XX -0.01056 0.00007 0.00005 0.00000 0.07158 41 4YY 0.03418 0.00007 -0.10085 0.00000 0.06082 42 4ZZ 0.00082 -0.00002 0.01219 0.00000 -0.02548 43 4XY 0.00000 0.00000 0.00000 -0.01028 0.00000 44 4XZ 0.00005 0.00039 -0.00005 0.00000 0.00005 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 H 1S -0.15545 -0.00024 0.04432 -0.08797 0.12840 47 2S 0.97538 0.00155 -0.39990 0.10388 0.03425 48 5 C 1S 0.05297 0.00008 -0.03597 0.00000 -0.01688 49 2S -0.44209 -0.00076 -0.49263 0.00000 -0.02421 50 2PX -0.16645 -0.00040 -0.05810 0.00000 0.44773 51 2PY 0.00000 0.00001 0.00000 0.46362 0.00000 52 2PZ -0.00071 0.39902 0.00001 0.00000 -0.00008 53 3S -1.69923 -0.00243 1.67847 -0.00001 -0.75741 54 3PX 3.84349 0.00629 -0.14071 0.00000 -0.35040 55 3PY 0.00004 0.00002 0.00000 2.97158 0.00000 56 3PZ 0.00112 -0.27966 -0.00002 -0.00007 0.00005 57 4XX 0.00429 0.00001 -0.00797 0.00000 -0.02004 58 4YY -0.08104 -0.00015 -0.11090 0.00000 -0.04919 59 4ZZ 0.00276 0.00000 0.02051 0.00000 0.02602 60 4XY 0.00000 0.00000 0.00000 0.04070 0.00000 61 4XZ 0.00000 -0.00566 -0.00001 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 63 6 C 1S 0.08629 0.00013 -0.02848 -0.04689 0.03135 64 2S 0.01437 0.00010 -0.42932 0.01114 0.11708 65 2PX -0.10866 -0.00029 -0.08549 0.22033 -0.18781 66 2PY 0.07550 0.00013 0.16315 -0.04734 -0.08772 67 2PZ -0.00077 0.44080 -0.00003 0.00086 -0.00006 68 3S -3.87589 -0.00626 1.50226 0.55054 -1.26965 69 3PX -1.83322 -0.00289 0.70921 -2.01077 -0.43373 70 3PY 2.08331 0.00333 -0.91476 -1.47938 0.70272 71 3PZ 0.00007 -0.31003 0.00021 -0.00117 0.00000 72 4XX 0.01417 0.00002 -0.06254 -0.02455 0.03295 73 4YY 0.01767 0.00005 -0.02808 -0.04011 0.00741 74 4ZZ -0.01665 -0.00003 0.01421 0.02284 -0.01258 75 4XY 0.01106 0.00001 -0.02275 -0.00584 -0.05657 76 4XZ -0.00002 0.01121 -0.00001 0.00004 0.00000 77 4YZ -0.00001 -0.00798 0.00002 -0.00003 -0.00003 78 7 C 1S -0.08242 -0.00013 0.02245 0.06064 -0.01996 79 2S -0.13559 -0.00026 -0.45807 -0.05927 -0.07184 80 2PX -0.15229 -0.00028 0.07692 -0.05436 -0.13236 81 2PY 0.04605 0.00013 0.27773 0.18714 0.13935 82 2PZ -0.00067 0.41750 -0.00002 0.00035 -0.00018 83 3S 4.06493 0.00651 -0.60938 -0.92795 0.86294 84 3PX -1.89410 -0.00309 0.32678 -1.75260 -0.24055 85 3PY -2.19995 -0.00351 0.36488 1.51868 -0.48225 86 3PZ 0.00026 -0.30631 0.00003 -0.00055 0.00012 87 4XX -0.03260 -0.00006 -0.07006 0.05948 -0.02205 88 4YY -0.00416 0.00000 -0.00970 0.00840 0.00325 89 4ZZ 0.00821 0.00001 0.00571 -0.03176 0.00424 90 4XY -0.00898 -0.00001 0.02497 -0.01735 0.04478 91 4XZ 0.00002 -0.01227 -0.00002 -0.00004 0.00000 92 4YZ 0.00001 -0.01123 0.00000 -0.00003 0.00002 93 8 H 1S 0.11579 0.00022 -0.03154 0.16749 0.27478 94 2S -0.98974 -0.00166 0.31269 -0.17374 -0.37958 95 9 N 1S -0.01601 0.00000 0.00669 0.00000 0.01864 96 2S -0.05811 -0.00019 0.02031 0.00000 0.05780 97 2PX -0.03824 0.00026 0.06654 0.00000 0.13031 98 2PY 0.00000 0.00001 0.00000 -0.04841 0.00000 99 2PZ -0.00073 0.13070 0.00043 -0.00002 -0.00012 100 3S 1.71575 0.00262 -0.94884 0.00000 0.47426 101 3PX 1.10238 0.00164 -0.75140 0.00000 -0.19929 102 3PY 0.00001 0.00000 0.00000 0.61645 0.00000 103 3PZ 0.00038 -0.05332 -0.00017 0.00000 0.00018 104 4XX 0.01627 -0.00004 -0.02802 0.00000 0.13069 105 4YY 0.00815 0.00001 -0.01396 0.00000 -0.02614 106 4ZZ -0.04670 -0.00010 0.04584 0.00000 -0.02833 107 4XY 0.00000 0.00000 0.00000 0.02586 0.00000 108 4XZ -0.00004 0.01536 0.00001 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 110 10 H 1S 0.10647 0.00028 -0.10755 0.12628 0.00422 111 2S 0.17854 0.00048 -0.10875 0.31945 0.05103 112 11 H 1S 0.10648 0.00029 -0.10755 -0.12628 0.00422 113 2S 0.17853 0.00047 -0.10875 -0.31945 0.05103 114 12 H 1S 0.11579 0.00023 -0.03154 -0.16749 0.27478 115 2S -0.98974 -0.00167 0.31269 0.17374 -0.37958 116 13 H 1S -0.15545 -0.00023 0.04432 0.08797 0.12840 117 2S 0.97538 0.00155 -0.39990 -0.10388 0.03425 118 14 N 1S 0.04143 0.00007 0.01349 0.00000 0.00806 119 2S -0.20692 -0.00036 -0.16279 0.00000 0.05876 120 2PX -0.30763 -0.00057 -0.11127 0.00000 0.22300 121 2PY 0.00001 0.00002 0.00000 -0.32515 0.00000 122 2PZ -0.00027 0.08991 -0.00007 0.00002 0.00001 123 3S -1.36421 -0.00211 0.13492 0.00000 0.04367 124 3PX 1.46251 0.00255 0.54817 0.00000 -0.33563 125 3PY -0.00001 -0.00001 0.00000 -1.14207 0.00000 126 3PZ 0.00034 -0.03993 0.00007 0.00003 -0.00002 127 4XX -0.09365 -0.00016 -0.04980 0.00000 0.07740 128 4YY 0.04546 0.00009 0.00946 0.00000 -0.01928 129 4ZZ 0.01332 0.00001 0.00071 0.00000 -0.00657 130 4XY 0.00000 0.00000 0.00000 -0.02636 0.00000 131 4XZ -0.00002 -0.00405 -0.00001 0.00000 0.00002 132 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 133 15 O 1S 0.00473 0.00001 0.00327 -0.03177 -0.00169 134 2S -0.05212 -0.00011 -0.00636 0.08857 0.06501 135 2PX -0.02297 -0.00004 -0.01777 -0.04371 -0.02006 136 2PY -0.12878 -0.00022 -0.03623 -0.02352 0.05370 137 2PZ -0.00001 0.04137 0.00004 0.00009 -0.00004 138 3S -0.23811 -0.00045 -0.20198 0.61444 0.01808 139 3PX -0.05567 -0.00008 -0.01645 -0.26775 -0.00268 140 3PY 0.14290 0.00029 0.11736 -0.37398 -0.04255 141 3PZ -0.00006 -0.01098 -0.00006 0.00017 0.00002 142 4XX 0.00900 0.00001 0.01468 0.00515 0.00518 143 4YY -0.08641 -0.00017 -0.03818 0.00752 0.05389 144 4ZZ 0.01306 0.00003 0.01486 0.01235 0.00741 145 4XY -0.01538 -0.00003 -0.00938 -0.00055 0.00367 146 4XZ 0.00001 0.00415 0.00001 0.00002 -0.00001 147 4YZ 0.00005 -0.00734 0.00002 0.00000 -0.00002 148 16 O 1S 0.00473 0.00001 0.00327 0.03177 -0.00169 149 2S -0.05212 -0.00010 -0.00636 -0.08857 0.06501 150 2PX -0.02297 -0.00004 -0.01777 0.04371 -0.02006 151 2PY 0.12878 0.00023 0.03623 -0.02352 -0.05370 152 2PZ -0.00002 0.04137 0.00003 -0.00008 -0.00004 153 3S -0.23812 -0.00044 -0.20197 -0.61444 0.01809 154 3PX -0.05567 -0.00009 -0.01645 0.26775 -0.00268 155 3PY -0.14290 -0.00028 -0.11736 -0.37399 0.04255 156 3PZ -0.00005 -0.01098 -0.00005 -0.00014 0.00002 157 4XX 0.00900 0.00001 0.01468 -0.00515 0.00518 158 4YY -0.08641 -0.00017 -0.03818 -0.00752 0.05389 159 4ZZ 0.01306 0.00003 0.01486 -0.01235 0.00741 160 4XY 0.01538 0.00003 0.00938 -0.00055 -0.00367 161 4XZ 0.00001 0.00415 0.00001 -0.00002 -0.00001 162 4YZ -0.00005 0.00734 -0.00002 0.00000 0.00001 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56589 0.57094 0.57975 0.58558 0.60718 1 1 C 1S -0.04794 -0.00003 -0.00006 0.04273 0.03774 2 2S 0.09921 -0.00020 -0.00012 -0.35973 0.37839 3 2PX -0.33088 -0.00063 0.00029 -0.08060 0.10487 4 2PY 0.40081 0.00064 0.00014 -0.08633 -0.04395 5 2PZ 0.00035 -0.34505 -0.52746 0.00050 -0.00011 6 3S 0.20108 -0.00074 -0.00033 -1.45882 -0.13438 7 3PX 0.63810 0.00041 -0.00193 -0.92511 -0.56511 8 3PY -0.08180 -0.00109 0.00091 -1.13850 0.40856 9 3PZ -0.00036 0.43464 0.52832 -0.00080 0.00004 10 4XX -0.00944 -0.00003 -0.00008 -0.05079 0.07706 11 4YY -0.06058 -0.00014 -0.00009 -0.02034 0.09977 12 4ZZ 0.03805 0.00007 0.00005 0.00423 -0.04984 13 4XY -0.00516 0.00004 0.00005 0.01985 -0.00558 14 4XZ -0.00003 0.00823 -0.03564 -0.00001 0.00002 15 4YZ 0.00004 -0.02060 -0.02781 0.00003 -0.00001 16 2 C 1S -0.01691 -0.00009 0.00005 -0.06957 0.03280 17 2S -0.11135 -0.00019 -0.00016 -0.06277 0.38247 18 2PX 0.19970 0.00031 0.00019 0.15659 -0.22046 19 2PY 0.18115 0.00050 -0.00017 0.25526 -0.08899 20 2PZ -0.00052 0.33868 -0.51485 -0.00017 -0.00021 21 3S -0.27308 0.00071 -0.00022 1.85381 -0.35903 22 3PX -0.18501 -0.00080 -0.00202 -1.06879 -0.12384 23 3PY -0.42981 -0.00020 -0.00113 0.75863 -0.12412 24 3PZ 0.00064 -0.43208 0.51265 0.00014 0.00017 25 4XX -0.04447 -0.00010 0.00005 -0.01057 0.05646 26 4YY -0.04562 -0.00013 0.00000 -0.07103 0.09570 27 4ZZ 0.02954 0.00009 -0.00002 0.03881 -0.04200 28 4XY 0.00040 -0.00003 0.00002 0.00343 0.00362 29 4XZ -0.00003 0.01187 0.03672 -0.00003 0.00003 30 4YZ -0.00004 0.02856 -0.02762 -0.00002 -0.00001 31 3 C 1S 0.07796 0.00008 0.00000 -0.03735 0.00000 32 2S -0.00417 -0.00047 -0.00004 -0.34961 0.00000 33 2PX -0.31075 -0.00045 0.00001 0.19629 0.00000 34 2PY 0.00000 0.00002 0.00095 0.00000 -0.44901 35 2PZ 0.00070 -0.40205 0.00000 0.00043 0.00000 36 3S 0.12113 0.00189 0.00015 1.58507 0.00000 37 3PX -0.36963 0.00063 0.00013 1.32968 0.00000 38 3PY -0.00001 0.00004 0.00058 0.00000 1.28230 39 3PZ -0.00079 0.26463 0.00000 0.00015 -0.00002 40 4XX 0.03948 -0.00006 0.00000 -0.03072 0.00000 41 4YY 0.13138 0.00018 0.00000 -0.04774 0.00000 42 4ZZ -0.06110 -0.00008 0.00000 0.01412 0.00000 43 4XY 0.00000 0.00000 -0.00001 0.00000 0.01099 44 4XZ 0.00005 -0.01133 0.00000 0.00002 0.00000 45 4YZ 0.00000 0.00000 0.02818 0.00000 0.00000 46 4 H 1S -0.21306 -0.00044 0.00009 -0.20604 0.26335 47 2S -0.08495 0.00022 -0.00002 0.61784 0.00045 48 5 C 1S 0.02390 0.00009 0.00001 0.06319 0.00000 49 2S -0.28499 -0.00042 -0.00001 -0.02833 0.00000 50 2PX -0.07011 0.00060 0.00006 0.60717 0.00000 51 2PY 0.00000 0.00000 -0.00047 0.00000 -0.44103 52 2PZ -0.00070 0.46030 0.00000 -0.00038 0.00001 53 3S 1.16686 0.00038 -0.00013 -1.61589 0.00000 54 3PX 0.35323 0.00031 0.00003 0.44968 0.00000 55 3PY 0.00001 -0.00010 -0.00232 -0.00001 0.06255 56 3PZ 0.00049 -0.29554 0.00000 0.00040 0.00000 57 4XX -0.00797 -0.00001 0.00000 -0.02427 0.00000 58 4YY 0.04425 0.00013 0.00001 0.08036 0.00000 59 4ZZ -0.02666 -0.00006 0.00000 -0.02086 0.00000 60 4XY 0.00000 0.00000 -0.00004 0.00000 -0.01895 61 4XZ 0.00005 -0.03231 0.00000 0.00004 0.00000 62 4YZ 0.00000 0.00000 0.02928 -0.00001 0.00001 63 6 C 1S -0.04794 -0.00003 0.00007 0.04273 -0.03774 64 2S 0.09921 -0.00019 0.00004 -0.35973 -0.37839 65 2PX -0.33088 -0.00063 -0.00030 -0.08060 -0.10487 66 2PY -0.40081 -0.00064 0.00016 0.08633 -0.04395 67 2PZ 0.00035 -0.34505 0.52746 0.00040 0.00010 68 3S 0.20108 -0.00076 0.00008 -1.45882 0.13437 69 3PX 0.63809 0.00052 0.00177 -0.92510 0.56511 70 3PY 0.08180 0.00118 0.00111 1.13851 0.40856 71 3PZ -0.00035 0.43464 -0.52832 -0.00074 -0.00004 72 4XX -0.00944 -0.00003 0.00007 -0.05079 -0.07706 73 4YY -0.06058 -0.00013 0.00008 -0.02034 -0.09977 74 4ZZ 0.03805 0.00006 -0.00004 0.00423 0.04984 75 4XY 0.00516 -0.00003 0.00004 -0.01985 -0.00558 76 4XZ -0.00003 0.00823 0.03564 -0.00002 -0.00001 77 4YZ -0.00003 0.02060 -0.02781 -0.00002 0.00000 78 7 C 1S -0.01691 -0.00009 -0.00006 -0.06957 -0.03280 79 2S -0.11135 -0.00018 0.00014 -0.06277 -0.38247 80 2PX 0.19970 0.00030 -0.00015 0.15659 0.22046 81 2PY -0.18115 -0.00049 -0.00020 -0.25526 -0.08899 82 2PZ -0.00052 0.33868 0.51485 -0.00027 0.00022 83 3S -0.27308 0.00077 0.00055 1.85381 0.35904 84 3PX -0.18502 -0.00067 0.00183 -1.06878 0.12384 85 3PY 0.42982 0.00009 -0.00127 -0.75864 -0.12412 86 3PZ 0.00063 -0.43208 -0.51265 0.00029 -0.00017 87 4XX -0.04447 -0.00010 -0.00005 -0.01057 -0.05646 88 4YY -0.04562 -0.00013 -0.00001 -0.07103 -0.09570 89 4ZZ 0.02954 0.00009 0.00003 0.03881 0.04200 90 4XY -0.00040 0.00003 0.00001 -0.00343 0.00362 91 4XZ -0.00002 0.01187 -0.03672 -0.00002 -0.00003 92 4YZ 0.00005 -0.02856 -0.02762 0.00004 -0.00001 93 8 H 1S -0.23132 -0.00031 -0.00026 -0.02620 0.30514 94 2S 0.30246 -0.00008 0.00007 -0.75898 0.01641 95 9 N 1S 0.00256 -0.00005 0.00000 -0.00764 0.00000 96 2S 0.12515 0.00041 -0.00001 -0.08608 0.00000 97 2PX 0.16683 -0.00020 -0.00001 -0.05532 0.00000 98 2PY 0.00000 -0.00002 -0.00034 0.00000 0.01417 99 2PZ 0.00057 -0.35873 0.00000 0.00014 -0.00001 100 3S -0.41628 0.00005 0.00005 0.56987 0.00000 101 3PX -0.38872 -0.00021 0.00004 0.43266 0.00000 102 3PY 0.00000 0.00000 0.00007 0.00000 -0.15083 103 3PZ -0.00047 0.28219 0.00000 -0.00009 0.00001 104 4XX 0.04430 0.00018 0.00000 -0.05498 0.00000 105 4YY 0.00991 0.00000 0.00000 0.01211 0.00000 106 4ZZ 0.00523 0.00008 0.00000 -0.00457 0.00000 107 4XY 0.00000 0.00000 -0.00004 0.00000 0.01755 108 4XZ 0.00004 -0.01320 0.00000 -0.00001 0.00000 109 4YZ 0.00000 0.00000 -0.01673 0.00000 -0.00009 110 10 H 1S -0.01838 -0.00036 -0.00012 0.03869 0.09451 111 2S 0.01120 -0.00015 -0.00034 0.03953 -0.07080 112 11 H 1S -0.01838 -0.00035 0.00013 0.03869 -0.09451 113 2S 0.01120 -0.00013 0.00034 0.03954 0.07080 114 12 H 1S -0.23132 -0.00030 0.00024 -0.02619 -0.30514 115 2S 0.30246 -0.00009 -0.00021 -0.75898 -0.01642 116 13 H 1S -0.21306 -0.00044 -0.00013 -0.20604 -0.26335 117 2S -0.08495 0.00023 0.00012 0.61784 -0.00045 118 14 N 1S 0.00207 0.00001 0.00000 0.00498 0.00000 119 2S -0.04679 0.00019 0.00003 0.27587 0.00000 120 2PX -0.12232 0.00003 0.00002 0.22298 0.00000 121 2PY 0.00000 0.00001 0.00030 0.00000 0.00354 122 2PZ -0.00051 0.30165 0.00000 -0.00019 0.00000 123 3S -0.20626 -0.00042 -0.00007 -0.71593 0.00000 124 3PX 0.42517 0.00033 -0.00004 -0.47655 0.00000 125 3PY 0.00000 0.00004 0.00054 0.00000 0.14738 126 3PZ 0.00056 -0.30951 0.00000 0.00027 -0.00001 127 4XX -0.04690 0.00010 0.00001 0.11560 0.00000 128 4YY 0.01376 0.00007 0.00000 -0.00082 0.00000 129 4ZZ 0.00994 0.00000 0.00000 0.01390 0.00000 130 4XY 0.00000 0.00000 0.00002 0.00000 0.01642 131 4XZ -0.00002 0.01152 0.00000 0.00001 0.00000 132 4YZ 0.00000 0.00000 -0.00304 0.00000 0.00001 133 15 O 1S 0.00197 0.00000 0.00002 -0.00412 0.00626 134 2S -0.01709 0.00004 -0.00016 0.08215 -0.06887 135 2PX -0.01654 -0.00003 0.00009 0.00964 0.03012 136 2PY -0.00718 0.00004 0.00000 0.06469 -0.02445 137 2PZ -0.00011 0.08844 0.04982 -0.00014 0.00002 138 3S -0.08606 -0.00017 -0.00013 0.17901 -0.01901 139 3PX -0.01058 -0.00001 0.00012 -0.02787 0.04627 140 3PY 0.04367 0.00009 0.00023 -0.15477 0.05527 141 3PZ -0.00005 0.00659 -0.03338 0.00006 -0.00004 142 4XX 0.00634 0.00001 -0.00003 0.00673 -0.01005 143 4YY -0.02703 0.00000 -0.00003 0.08228 -0.02702 144 4ZZ 0.00689 0.00003 -0.00005 -0.00045 -0.01403 145 4XY -0.00059 -0.00001 0.00001 0.01770 -0.00881 146 4XZ 0.00000 0.00113 0.00793 -0.00002 0.00000 147 4YZ 0.00005 -0.02319 -0.00229 -0.00001 0.00000 148 16 O 1S 0.00197 0.00000 -0.00002 -0.00412 -0.00626 149 2S -0.01709 0.00005 0.00018 0.08215 0.06887 150 2PX -0.01654 -0.00003 -0.00009 0.00964 -0.03012 151 2PY 0.00718 -0.00004 -0.00002 -0.06469 -0.02445 152 2PZ -0.00012 0.08844 -0.04982 -0.00012 -0.00001 153 3S -0.08606 -0.00013 0.00017 0.17901 0.01901 154 3PX -0.01058 -0.00002 -0.00013 -0.02787 -0.04627 155 3PY -0.04367 -0.00006 0.00026 0.15477 0.05528 156 3PZ -0.00004 0.00659 0.03338 0.00004 0.00003 157 4XX 0.00634 0.00001 0.00003 0.00673 0.01005 158 4YY -0.02703 0.00001 0.00004 0.08228 0.02702 159 4ZZ 0.00689 0.00002 0.00004 -0.00045 0.01403 160 4XY 0.00059 0.00001 0.00000 -0.01770 -0.00881 161 4XZ 0.00000 0.00113 -0.00793 -0.00001 0.00000 162 4YZ -0.00005 0.02319 -0.00229 0.00000 0.00000 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.64201 0.64214 0.65467 0.65729 0.72051 1 1 C 1S 0.03269 0.00537 -0.00022 -0.02296 -0.00095 2 2S -0.02360 -0.00383 -0.00087 -0.10505 -0.04316 3 2PX -0.35326 -0.05799 0.00194 0.24475 0.07364 4 2PY 0.12213 0.02020 -0.00001 -0.02305 -0.00540 5 2PZ 0.08776 -0.53427 0.26624 -0.00237 -0.00006 6 3S 0.08138 0.01213 -0.00073 -0.22585 -0.96270 7 3PX -0.86315 -0.14254 -0.00599 -0.82518 -0.65999 8 3PY 0.49206 0.08093 -0.00205 -0.27581 -0.26998 9 3PZ -0.14380 0.87393 -0.41197 0.00383 -0.00026 10 4XX 0.06744 0.01108 -0.00026 -0.03607 -0.03923 11 4YY -0.00112 -0.00023 -0.00034 -0.03376 -0.00407 12 4ZZ -0.02666 -0.00436 0.00022 0.02348 0.00906 13 4XY -0.00912 -0.00144 -0.00015 -0.01845 0.02674 14 4XZ -0.00096 0.00597 0.01065 -0.00015 0.00003 15 4YZ 0.00271 -0.01649 0.00465 0.00003 0.00002 16 2 C 1S -0.03274 -0.00537 0.00029 0.02958 -0.00424 17 2S -0.13463 -0.02217 -0.00177 -0.19974 0.29369 18 2PX -0.44520 -0.07351 0.00125 0.16628 0.27356 19 2PY -0.16167 -0.02677 0.00021 0.02754 0.04671 20 2PZ -0.08747 0.53039 0.30154 -0.00292 0.00044 21 3S 0.26352 0.04297 0.00304 0.54233 0.38733 22 3PX -0.62217 -0.10287 -0.00121 -0.28503 -1.12503 23 3PY -0.46773 -0.07726 -0.00317 -0.26799 0.31878 24 3PZ 0.14342 -0.87142 -0.46384 0.00450 -0.00095 25 4XX -0.06221 -0.01021 0.00023 0.02860 0.03607 26 4YY -0.03951 -0.00648 -0.00007 -0.00912 0.03763 27 4ZZ 0.02988 0.00490 -0.00017 -0.01999 -0.01299 28 4XY 0.01885 0.00309 -0.00016 -0.01504 -0.01986 29 4XZ -0.00094 0.00558 -0.01078 0.00013 0.00000 30 4YZ -0.00274 0.01668 -0.00365 0.00000 0.00004 31 3 C 1S 0.00000 0.00000 -0.00030 -0.03433 -0.00691 32 2S 0.00000 0.00002 0.00196 0.24763 -0.17559 33 2PX 0.00001 -0.00005 -0.00469 -0.51150 -0.14506 34 2PY -0.04580 -0.00694 0.00000 0.00000 0.00000 35 2PZ 0.00002 0.00000 -0.44074 0.00532 -0.00086 36 3S 0.00003 -0.00013 -0.01441 -1.62535 0.47602 37 3PX -0.00003 0.00018 0.01959 2.28509 0.73858 38 3PY 1.54534 0.25271 0.00009 0.00000 0.00000 39 3PZ -0.00006 -0.00001 0.71970 -0.00783 0.00187 40 4XX 0.00000 -0.00001 -0.00120 -0.11822 0.00185 41 4YY 0.00000 0.00000 0.00020 0.01675 -0.03609 42 4ZZ 0.00000 0.00000 0.00038 0.04121 0.00468 43 4XY -0.02814 -0.00462 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02775 -0.00003 -0.00006 45 4YZ -0.00326 0.01977 0.00000 0.00000 0.00000 46 4 H 1S -0.24329 -0.03991 0.00045 0.04316 0.13129 47 2S 0.01843 0.00303 -0.00243 -0.20743 0.36508 48 5 C 1S 0.00000 0.00000 -0.00006 -0.00374 0.01861 49 2S 0.00000 -0.00001 -0.00079 -0.08192 0.43295 50 2PX 0.00000 -0.00001 -0.00072 -0.09006 0.27120 51 2PY 0.05799 0.00929 -0.00001 0.00000 0.00000 52 2PZ 0.00003 0.00000 -0.50085 0.00456 -0.00031 53 3S -0.00001 0.00004 0.00491 0.47305 0.13863 54 3PX 0.00001 -0.00002 -0.00094 0.06525 0.88325 55 3PY -1.39059 -0.23006 -0.00008 0.00000 -0.00001 56 3PZ -0.00001 0.00000 0.79215 -0.00739 0.00107 57 4XX 0.00000 0.00000 0.00004 0.00322 0.07669 58 4YY 0.00000 0.00000 0.00001 0.00445 0.07409 59 4ZZ 0.00000 0.00000 -0.00003 -0.00409 -0.03605 60 4XY -0.03551 -0.00590 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 -0.00290 0.00005 -0.00003 62 4YZ 0.00367 -0.02226 0.00000 0.00000 0.00000 63 6 C 1S -0.03269 -0.00537 -0.00023 -0.02296 -0.00095 64 2S 0.02361 0.00381 -0.00087 -0.10505 -0.04316 65 2PX 0.35325 0.05803 0.00199 0.24475 0.07364 66 2PY 0.12213 0.02022 0.00004 0.02305 0.00540 67 2PZ -0.08780 0.53426 0.26624 -0.00249 -0.00006 68 3S -0.08140 -0.01210 -0.00070 -0.22584 -0.96270 69 3PX 0.86316 0.14244 -0.00587 -0.82518 -0.65999 70 3PY 0.49207 0.08093 0.00210 0.27580 0.26998 71 3PZ 0.14384 -0.87392 -0.41197 0.00401 -0.00027 72 4XX -0.06744 -0.01109 -0.00027 -0.03607 -0.03923 73 4YY 0.00112 0.00022 -0.00034 -0.03376 -0.00407 74 4ZZ 0.02666 0.00437 0.00022 0.02348 0.00906 75 4XY -0.00912 -0.00144 0.00016 0.01845 -0.02674 76 4XZ 0.00096 -0.00597 0.01065 -0.00015 0.00003 77 4YZ 0.00271 -0.01649 -0.00465 -0.00002 -0.00002 78 7 C 1S 0.03274 0.00537 0.00029 0.02958 -0.00424 79 2S 0.13463 0.02213 -0.00175 -0.19974 0.29369 80 2PX 0.44520 0.07353 0.00131 0.16628 0.27356 81 2PY -0.16167 -0.02679 -0.00022 -0.02754 -0.04671 82 2PZ 0.08745 -0.53040 0.30154 -0.00283 0.00044 83 3S -0.26351 -0.04294 0.00301 0.54233 0.38735 84 3PX 0.62216 0.10288 -0.00110 -0.28503 -1.12502 85 3PY -0.46776 -0.07716 0.00308 0.26799 -0.31879 86 3PZ -0.14336 0.87143 -0.46384 0.00434 -0.00093 87 4XX 0.06221 0.01022 0.00023 0.02860 0.03607 88 4YY 0.03951 0.00648 -0.00007 -0.00912 0.03763 89 4ZZ -0.02988 -0.00490 -0.00018 -0.01999 -0.01299 90 4XY 0.01885 0.00309 0.00016 0.01504 0.01986 91 4XZ 0.00094 -0.00558 -0.01078 0.00013 0.00000 92 4YZ -0.00275 0.01668 0.00365 -0.00001 -0.00004 93 8 H 1S 0.09425 0.01554 -0.00112 -0.12724 0.06311 94 2S 0.00789 0.00133 -0.00156 -0.23104 -0.26352 95 9 N 1S 0.00000 0.00000 0.00032 0.04256 0.00185 96 2S 0.00000 -0.00001 -0.00079 -0.12427 -0.01948 97 2PX 0.00001 -0.00004 -0.00394 -0.38427 0.02281 98 2PY 0.06033 0.00922 -0.00002 0.00000 0.00000 99 2PZ 0.00002 0.00000 -0.43893 0.00169 0.00123 100 3S -0.00001 0.00009 0.01101 1.25341 0.30103 101 3PX -0.00002 0.00013 0.01432 1.58977 -0.03208 102 3PY -0.32653 -0.05251 0.00000 0.00000 0.00000 103 3PZ -0.00001 0.00000 0.33854 -0.00143 -0.00168 104 4XX 0.00000 0.00001 0.00119 0.11437 0.01739 105 4YY 0.00000 0.00001 0.00093 0.11162 -0.01111 106 4ZZ 0.00000 -0.00001 -0.00109 -0.13604 -0.00304 107 4XY 0.06302 0.01035 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 -0.02912 0.00009 0.00005 109 4YZ 0.00520 -0.03233 0.00000 -0.00001 0.00000 110 10 H 1S 0.16602 0.02739 0.00436 0.53993 -0.02042 111 2S -0.30121 -0.04951 0.00037 0.04849 -0.02350 112 11 H 1S -0.16603 -0.02730 0.00435 0.53993 -0.02041 113 2S 0.30121 0.04952 0.00040 0.04850 -0.02350 114 12 H 1S -0.09425 -0.01556 -0.00113 -0.12724 0.06311 115 2S -0.00789 -0.00135 -0.00156 -0.23104 -0.26352 116 13 H 1S 0.24329 0.03992 0.00047 0.04316 0.13129 117 2S -0.01842 -0.00309 -0.00243 -0.20743 0.36508 118 14 N 1S 0.00000 0.00000 -0.00005 -0.00527 0.02041 119 2S 0.00000 0.00000 0.00007 0.01697 -0.36591 120 2PX 0.00000 0.00000 0.00009 -0.00180 -0.29545 121 2PY 0.41298 0.06793 0.00002 0.00000 0.00000 122 2PZ 0.00002 0.00000 -0.34492 0.00308 -0.00021 123 3S 0.00000 0.00001 -0.00142 -0.21744 0.82273 124 3PX 0.00001 -0.00001 -0.00080 -0.03897 1.36279 125 3PY -0.06695 -0.00997 0.00000 0.00000 0.00001 126 3PZ -0.00003 0.00000 0.30982 -0.00266 -0.00003 127 4XX 0.00000 0.00000 -0.00021 -0.02207 -0.03587 128 4YY 0.00000 0.00000 -0.00023 -0.01965 0.06827 129 4ZZ 0.00000 0.00000 0.00012 0.01334 -0.07780 130 4XY -0.00258 -0.00036 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 -0.00245 0.00002 0.00004 132 4YZ -0.00110 0.00680 0.00000 0.00000 -0.00001 133 15 O 1S 0.01187 0.00197 -0.00002 -0.00260 0.00066 134 2S 0.07441 0.01229 0.00014 0.01119 -0.15297 135 2PX -0.03739 -0.00622 0.00023 0.02164 -0.36637 136 2PY 0.11046 0.01813 0.00024 0.02665 0.01061 137 2PZ 0.01657 -0.10086 -0.09955 0.00091 -0.00009 138 3S -0.16007 -0.02701 0.00059 0.05936 -0.34553 139 3PX 0.05133 0.00871 -0.00035 -0.03762 0.19791 140 3PY 0.10371 0.01735 -0.00066 -0.06734 0.37806 141 3PZ -0.01269 0.07683 0.00679 -0.00008 -0.00005 142 4XX 0.02152 0.00355 0.00006 0.00472 -0.07441 143 4YY 0.06837 0.01126 0.00013 0.00855 -0.13658 144 4ZZ 0.01280 0.00214 0.00000 0.00171 -0.01495 145 4XY 0.04368 0.00716 0.00012 0.01130 -0.06063 146 4XZ 0.00249 -0.01524 0.00327 -0.00003 0.00004 147 4YZ -0.00077 0.00452 0.02104 -0.00019 0.00004 148 16 O 1S -0.01187 -0.00197 -0.00002 -0.00260 0.00066 149 2S -0.07441 -0.01229 0.00013 0.01119 -0.15297 150 2PX 0.03738 0.00622 0.00024 0.02164 -0.36637 151 2PY 0.11046 0.01813 -0.00023 -0.02665 -0.01061 152 2PZ -0.01657 0.10087 -0.09955 0.00089 -0.00009 153 3S 0.16007 0.02701 0.00061 0.05936 -0.34552 154 3PX -0.05133 -0.00871 -0.00036 -0.03762 0.19791 155 3PY 0.10370 0.01736 0.00068 0.06734 -0.37806 156 3PZ 0.01268 -0.07683 0.00679 -0.00007 -0.00002 157 4XX -0.02152 -0.00355 0.00006 0.00472 -0.07441 158 4YY -0.06837 -0.01125 0.00012 0.00855 -0.13658 159 4ZZ -0.01280 -0.00214 0.00000 0.00171 -0.01495 160 4XY 0.04368 0.00716 -0.00011 -0.01130 0.06063 161 4XZ -0.00249 0.01524 0.00327 -0.00003 0.00003 162 4YZ -0.00076 0.00452 -0.02104 0.00019 -0.00003 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.72894 0.74399 0.78059 0.79760 0.80479 1 1 C 1S 0.00000 -0.00001 0.00287 -0.00009 -0.01383 2 2S -0.00008 0.00008 0.02369 -0.00049 -0.03847 3 2PX -0.00087 -0.00007 -0.00145 -0.00297 -0.42980 4 2PY 0.00009 0.00009 0.16413 -0.00170 -0.32429 5 2PZ 0.04301 0.42002 -0.00001 -0.09790 0.00047 6 3S 0.00419 -0.00043 -0.54749 0.02278 3.29349 7 3PX 0.00533 0.00002 -0.02215 0.01906 2.66579 8 3PY 0.00208 -0.00047 -0.97006 0.01269 2.13235 9 3PZ 0.09835 -1.08902 0.00005 0.64237 -0.00392 10 4XX 0.00014 0.00001 -0.03344 0.00052 0.07731 11 4YY -0.00003 -0.00001 -0.00600 -0.00006 0.00076 12 4ZZ -0.00003 0.00001 0.01068 -0.00009 -0.01494 13 4XY 0.00009 0.00000 -0.01518 -0.00015 -0.02066 14 4XZ -0.02418 0.00276 -0.00002 -0.00530 0.00008 15 4YZ -0.01807 0.02642 0.00000 0.00968 0.00001 16 2 C 1S -0.00001 0.00001 -0.01157 0.00005 0.01072 17 2S 0.00105 -0.00005 0.19968 0.00060 0.01855 18 2PX -0.00032 0.00011 0.21281 -0.00246 -0.36922 19 2PY 0.00004 0.00002 -0.24869 0.00101 0.26755 20 2PZ -0.23566 -0.32702 0.00014 0.14977 -0.00085 21 3S -0.00631 0.00010 1.44476 -0.02191 -3.15015 22 3PX 0.00322 -0.00016 0.07455 0.01954 2.79728 23 3PY -0.00109 -0.00013 1.54792 -0.01162 -2.16600 24 3PZ 0.49655 0.78095 -0.00019 -0.85363 0.00563 25 4XX -0.00010 0.00000 0.04534 -0.00056 -0.08318 26 4YY 0.00012 0.00000 0.03105 0.00009 0.00402 27 4ZZ 0.00004 -0.00001 -0.00057 0.00012 0.01383 28 4XY -0.00004 -0.00002 0.05585 -0.00004 -0.01438 29 4XZ 0.01229 -0.01034 0.00002 -0.01771 0.00009 30 4YZ -0.03217 0.01129 0.00002 0.02494 -0.00012 31 3 C 1S 0.00004 -0.00001 0.00000 0.00004 0.00339 32 2S -0.00179 0.00011 0.00000 -0.00030 0.10604 33 2PX 0.00077 -0.00020 0.00000 0.00141 0.17840 34 2PY 0.00003 -0.00001 0.07435 0.00002 0.00000 35 2PZ 0.48239 -0.44748 -0.00002 0.42428 -0.00304 36 3S 0.00494 -0.00056 0.00001 -0.00635 -1.73368 37 3PX -0.00767 0.00152 0.00001 -0.02057 -2.75390 38 3PY -0.00009 0.00002 -0.65452 -0.00009 0.00000 39 3PZ -1.05513 1.21606 0.00006 -1.11127 0.00792 40 4XX -0.00008 -0.00010 0.00000 -0.00044 -0.07457 41 4YY -0.00008 0.00004 0.00000 0.00016 0.02958 42 4ZZ 0.00000 0.00002 0.00000 0.00011 0.02088 43 4XY 0.00000 0.00000 -0.04420 0.00000 0.00000 44 4XZ 0.02926 0.03816 0.00000 0.01210 0.00000 45 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 46 4 H 1S 0.00033 0.00003 -0.13024 0.00035 0.09605 47 2S -0.00076 -0.00016 0.69903 -0.00879 -1.54341 48 5 C 1S 0.00002 0.00000 0.00000 0.00005 0.00748 49 2S 0.00109 -0.00005 0.00000 0.00174 0.13812 50 2PX 0.00079 0.00000 0.00000 0.00209 0.31577 51 2PY 0.00000 0.00000 -0.29233 -0.00002 0.00000 52 2PZ 0.27644 0.08262 0.00002 -0.66027 0.00411 53 3S 0.00010 0.00026 -0.00002 0.00290 1.10279 54 3PX -0.00311 0.00000 0.00001 -0.02081 -3.20299 55 3PY 0.00002 -0.00006 2.98125 0.00010 0.00001 56 3PZ -0.71292 -0.29353 -0.00010 1.71795 -0.01107 57 4XX 0.00021 0.00000 0.00000 0.00059 0.09161 58 4YY 0.00007 0.00000 0.00000 -0.00006 -0.00631 59 4ZZ -0.00004 0.00000 0.00000 -0.00013 -0.02678 60 4XY 0.00000 0.00000 0.01760 0.00000 0.00000 61 4XZ 0.03144 0.00303 0.00000 -0.02997 0.00017 62 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 63 6 C 1S 0.00000 -0.00001 -0.00287 -0.00009 -0.01383 64 2S -0.00007 0.00007 -0.02369 -0.00050 -0.03847 65 2PX -0.00086 -0.00006 0.00145 -0.00296 -0.42980 66 2PY -0.00007 -0.00008 0.16413 0.00170 0.32429 67 2PZ 0.04301 0.42002 0.00001 -0.09790 0.00046 68 3S 0.00426 -0.00042 0.54746 0.02285 3.29349 69 3PX 0.00531 0.00000 0.02213 0.01903 2.66580 70 3PY -0.00213 0.00047 -0.97004 -0.01273 -2.13237 71 3PZ 0.09835 -1.08902 -0.00007 0.64237 -0.00385 72 4XX 0.00014 0.00001 0.03344 0.00052 0.07731 73 4YY -0.00002 -0.00001 0.00599 -0.00006 0.00076 74 4ZZ -0.00003 0.00001 -0.01068 -0.00009 -0.01494 75 4XY -0.00008 0.00000 -0.01518 0.00015 0.02066 76 4XZ -0.02418 0.00276 0.00002 -0.00530 0.00008 77 4YZ 0.01807 -0.02642 0.00000 -0.00968 -0.00001 78 7 C 1S -0.00001 0.00001 0.01157 0.00005 0.01072 79 2S 0.00106 -0.00004 -0.19968 0.00059 0.01855 80 2PX -0.00031 0.00011 -0.21281 -0.00247 -0.36922 81 2PY -0.00006 -0.00003 -0.24869 -0.00101 -0.26755 82 2PZ -0.23566 -0.32702 -0.00014 0.14978 -0.00084 83 3S -0.00635 0.00017 -1.44473 -0.02194 -3.15017 84 3PX 0.00322 -0.00014 -0.07457 0.01952 2.79728 85 3PY 0.00114 0.00010 1.54789 0.01165 2.16603 86 3PZ 0.49655 0.78095 0.00017 -0.85363 0.00554 87 4XX -0.00010 0.00000 -0.04534 -0.00056 -0.08318 88 4YY 0.00012 0.00000 -0.03105 0.00009 0.00402 89 4ZZ 0.00004 -0.00001 0.00057 0.00012 0.01383 90 4XY 0.00005 0.00002 0.05585 0.00004 0.01438 91 4XZ 0.01229 -0.01034 -0.00002 -0.01771 0.00009 92 4YZ 0.03217 -0.01129 0.00002 -0.02494 0.00012 93 8 H 1S 0.00026 0.00001 -0.02616 -0.00091 -0.14704 94 2S 0.00184 -0.00021 -0.34700 0.00931 1.45110 95 9 N 1S -0.00015 -0.00001 0.00000 0.00008 0.01445 96 2S 0.00054 0.00002 0.00000 0.00040 0.04869 97 2PX 0.00005 -0.00036 0.00000 0.00017 -0.02203 98 2PY -0.00004 -0.00001 0.00439 -0.00001 0.00000 99 2PZ -0.77643 -0.11696 0.00001 -0.17773 0.00177 100 3S -0.00405 0.00102 0.00000 -0.01036 -1.28816 101 3PX -0.00374 0.00120 0.00000 -0.00233 -0.01766 102 3PY 0.00007 0.00001 0.10748 0.00004 0.00000 103 3PZ 1.15140 -0.09883 -0.00002 0.46517 -0.00494 104 4XX -0.00013 0.00011 0.00000 -0.00032 -0.03207 105 4YY -0.00037 -0.00002 0.00000 0.00029 0.06229 106 4ZZ 0.00059 -0.00003 0.00000 0.00019 -0.00044 107 4XY 0.00000 0.00000 0.01803 0.00000 0.00000 108 4XZ -0.02967 -0.01928 0.00000 -0.01638 0.00002 109 4YZ 0.00000 0.00000 -0.00004 0.00000 -0.00001 110 10 H 1S -0.00150 -0.00009 0.03202 0.00135 0.24401 111 2S -0.00067 0.00037 -0.01483 -0.00079 -0.02229 112 11 H 1S -0.00150 -0.00008 -0.03202 0.00135 0.24401 113 2S -0.00068 0.00035 0.01483 -0.00080 -0.02228 114 12 H 1S 0.00025 0.00001 0.02616 -0.00090 -0.14704 115 2S 0.00185 -0.00023 0.34698 0.00931 1.45111 116 13 H 1S 0.00032 0.00003 0.13024 0.00035 0.09605 117 2S -0.00077 -0.00015 -0.69901 -0.00881 -1.54342 118 14 N 1S 0.00003 0.00000 0.00000 0.00002 -0.00158 119 2S -0.00084 -0.00008 0.00000 -0.00061 -0.14042 120 2PX -0.00043 -0.00010 0.00000 -0.00009 -0.01460 121 2PY 0.00000 0.00001 0.13916 0.00002 0.00000 122 2PZ -0.11484 0.50430 0.00000 0.45935 -0.00289 123 3S 0.00426 0.00064 0.00000 0.01443 1.88183 124 3PX 0.00140 0.00044 0.00000 -0.00126 -0.29004 125 3PY -0.00003 0.00004 -2.89060 -0.00007 0.00000 126 3PZ 0.31573 -0.69586 0.00010 -1.02125 0.00610 127 4XX 0.00005 -0.00001 0.00000 0.00067 0.07300 128 4YY 0.00015 0.00009 0.00000 0.00082 0.05005 129 4ZZ -0.00024 -0.00003 0.00000 -0.00068 -0.08525 130 4XY 0.00000 0.00000 -0.21755 0.00000 0.00000 131 4XZ -0.01284 0.00962 0.00001 0.00964 -0.00002 132 4YZ 0.00000 0.00000 0.00009 0.00000 0.00000 133 15 O 1S 0.00001 0.00000 -0.02303 0.00002 -0.00016 134 2S -0.00049 -0.00015 0.22121 -0.00184 -0.23010 135 2PX -0.00067 -0.00014 0.29552 -0.00080 -0.08627 136 2PY -0.00008 0.00002 0.31041 -0.00093 -0.06098 137 2PZ -0.04140 0.14827 0.00010 0.24543 -0.00165 138 3S -0.00037 -0.00017 1.19750 0.00073 0.18413 139 3PX 0.00052 0.00018 -0.79028 0.00140 0.11686 140 3PY 0.00084 0.00024 -0.98730 0.00288 0.23254 141 3PZ -0.02281 0.01609 0.00029 -0.03707 0.00032 142 4XX -0.00019 -0.00005 0.11943 -0.00055 -0.06406 143 4YY -0.00032 -0.00012 0.13817 -0.00090 -0.10224 144 4ZZ -0.00011 -0.00001 0.03436 -0.00063 -0.08019 145 4XY -0.00016 -0.00005 0.07164 -0.00044 -0.05045 146 4XZ 0.00773 -0.02028 0.00000 -0.03407 0.00023 147 4YZ 0.00627 -0.02272 -0.00004 -0.01340 0.00008 148 16 O 1S 0.00001 0.00000 0.02303 0.00003 -0.00016 149 2S -0.00049 -0.00014 -0.22121 -0.00184 -0.23010 150 2PX -0.00067 -0.00014 -0.29552 -0.00081 -0.08627 151 2PY 0.00008 -0.00002 0.31041 0.00095 0.06099 152 2PZ -0.04140 0.14827 -0.00011 0.24543 -0.00165 153 3S -0.00041 -0.00011 -1.19750 0.00070 0.18413 154 3PX 0.00053 0.00015 0.79028 0.00142 0.11686 155 3PY -0.00086 -0.00021 -0.98731 -0.00290 -0.23254 156 3PZ -0.02281 0.01609 -0.00022 -0.03707 0.00034 157 4XX -0.00019 -0.00005 -0.11943 -0.00056 -0.06406 158 4YY -0.00032 -0.00011 -0.13817 -0.00090 -0.10224 159 4ZZ -0.00011 -0.00001 -0.03436 -0.00063 -0.08019 160 4XY 0.00017 0.00004 0.07164 0.00044 0.05045 161 4XZ 0.00773 -0.02028 0.00000 -0.03407 0.00023 162 4YZ -0.00627 0.02272 -0.00003 0.01340 -0.00008 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.82378 0.82644 0.85160 0.85618 0.86952 1 1 C 1S -0.02760 0.00401 -0.00841 -0.01782 0.00595 2 2S 0.24934 0.12649 0.35821 -0.08393 -0.31932 3 2PX -0.41983 0.02599 -0.09353 0.05740 0.06992 4 2PY -0.42656 -0.16285 -0.24333 -0.32071 0.39407 5 2PZ 0.00011 -0.00014 0.00004 -0.00040 0.00000 6 3S -0.33342 -0.34148 -1.08028 1.26531 1.00492 7 3PX 1.93496 -0.30521 -0.04598 -0.36371 0.43412 8 3PY 1.17185 0.86312 0.53739 1.33049 -0.88814 9 3PZ -0.00003 0.00103 -0.00014 0.00071 -0.00016 10 4XX 0.05924 0.01060 0.02492 0.02639 -0.00846 11 4YY -0.05381 0.03062 -0.01593 -0.04886 -0.02339 12 4ZZ 0.04037 -0.00918 0.03380 0.01713 -0.02870 13 4XY -0.02000 0.03101 -0.06377 -0.07394 0.05271 14 4XZ -0.00002 -0.00001 0.00000 0.00006 0.00000 15 4YZ 0.00002 -0.00001 -0.00001 -0.00006 0.00007 16 2 C 1S 0.01576 0.00928 -0.02381 0.00852 0.00339 17 2S 0.11540 -0.09755 0.31698 0.05134 0.01027 18 2PX -0.21679 -0.04006 0.19622 0.01548 -0.22944 19 2PY 0.20374 0.43011 -0.49400 0.13577 0.09791 20 2PZ -0.00008 0.00018 -0.00004 0.00010 -0.00002 21 3S -0.58873 -0.08630 -1.33719 -0.10409 -0.52713 22 3PX 1.42770 -0.38823 -1.03681 0.23737 0.88059 23 3PY -0.68066 -1.46231 0.88363 -0.64286 -0.13733 24 3PZ 0.00039 -0.00130 -0.00002 -0.00032 0.00027 25 4XX -0.04011 0.00564 0.03506 0.00302 -0.00908 26 4YY 0.05619 -0.01981 -0.06668 -0.00727 0.02289 27 4ZZ -0.01100 -0.01514 0.05880 -0.00130 -0.01792 28 4XY 0.01082 -0.04320 0.07458 0.02266 -0.03676 29 4XZ 0.00002 -0.00002 -0.00001 -0.00004 0.00001 30 4YZ 0.00001 0.00003 0.00001 -0.00001 0.00000 31 3 C 1S 0.00000 -0.00933 0.00000 0.00000 -0.00757 32 2S 0.00000 0.12040 0.00000 -0.00001 -0.57858 33 2PX 0.00000 0.01028 0.00000 0.00000 0.12001 34 2PY 0.23093 0.00000 -0.00163 -0.21930 0.00001 35 2PZ -0.00001 0.00072 0.00000 0.00000 -0.00030 36 3S -0.00003 -1.26239 -0.00001 0.00005 2.51839 37 3PX -0.00001 0.07056 0.00001 -0.00003 -0.60200 38 3PY -1.42850 0.00001 0.08696 1.93100 -0.00006 39 3PZ 0.00003 -0.00198 -0.00001 -0.00005 0.00045 40 4XX 0.00000 -0.01902 0.00000 0.00000 0.03538 41 4YY 0.00000 -0.01260 0.00000 0.00000 -0.03410 42 4ZZ 0.00000 0.01576 0.00000 0.00000 -0.02121 43 4XY 0.05500 0.00000 0.01082 0.01401 0.00000 44 4XZ 0.00000 -0.00007 0.00000 0.00000 0.00022 45 4YZ -0.00003 0.00000 0.00000 0.00006 0.00000 46 4 H 1S 0.19790 0.21851 -0.38783 0.02541 0.13960 47 2S -0.84643 -0.71099 1.45993 -0.33147 -0.44265 48 5 C 1S 0.00000 -0.00422 0.00000 0.00000 -0.00989 49 2S 0.00000 -0.50684 0.00000 0.00000 0.07051 50 2PX 0.00000 0.04961 0.00000 0.00000 -0.04398 51 2PY -0.17297 0.00000 0.09744 0.01744 0.00000 52 2PZ 0.00001 -0.00093 0.00000 0.00000 0.00009 53 3S 0.00003 2.83718 0.00001 0.00000 -0.50788 54 3PX -0.00002 -0.29491 0.00000 -0.00001 -0.87842 55 3PY 1.16021 -0.00001 -1.46513 -0.01878 0.00001 56 3PZ -0.00004 0.00243 0.00004 0.00000 -0.00041 57 4XX 0.00000 0.00872 0.00000 0.00000 0.00380 58 4YY 0.00000 0.01020 0.00000 0.00000 -0.01014 59 4ZZ 0.00000 -0.03278 0.00000 0.00000 0.00081 60 4XY 0.04696 0.00000 -0.06354 0.03367 0.00000 61 4XZ 0.00000 -0.00006 0.00000 0.00000 -0.00001 62 4YZ -0.00002 0.00000 0.00002 0.00006 0.00000 63 6 C 1S 0.02760 0.00401 0.00841 0.01782 0.00595 64 2S -0.24934 0.12649 -0.35821 0.08392 -0.31933 65 2PX 0.41983 0.02598 0.09353 -0.05740 0.06993 66 2PY -0.42656 0.16286 -0.24333 -0.32072 -0.39405 67 2PZ -0.00011 -0.00015 -0.00004 0.00041 0.00002 68 3S 0.33344 -0.34148 1.08027 -1.26528 1.00499 69 3PX -1.93494 -0.30517 0.04597 0.36372 0.43408 70 3PY 1.17182 -0.86315 0.53740 1.33051 0.88808 71 3PZ 0.00000 0.00106 0.00014 -0.00075 -0.00020 72 4XX -0.05924 0.01060 -0.02492 -0.02639 -0.00846 73 4YY 0.05381 0.03062 0.01593 0.04886 -0.02339 74 4ZZ -0.04037 -0.00917 -0.03380 -0.01713 -0.02870 75 4XY -0.02000 -0.03101 -0.06377 -0.07394 -0.05270 76 4XZ 0.00002 -0.00001 0.00000 -0.00006 0.00000 77 4YZ 0.00002 0.00001 -0.00001 -0.00006 -0.00006 78 7 C 1S -0.01576 0.00928 0.02381 -0.00852 0.00339 79 2S -0.11540 -0.09755 -0.31698 -0.05134 0.01027 80 2PX 0.21679 -0.04007 -0.19622 -0.01548 -0.22943 81 2PY 0.20373 -0.43012 -0.49400 0.13576 -0.09792 82 2PZ 0.00007 0.00019 0.00007 -0.00010 -0.00002 83 3S 0.58871 -0.08632 1.33720 0.10407 -0.52713 84 3PX -1.42769 -0.38820 1.03681 -0.23735 0.88059 85 3PY -0.68061 1.46233 0.88363 -0.64285 0.13737 86 3PZ -0.00035 -0.00136 -0.00003 0.00034 0.00027 87 4XX 0.04010 0.00563 -0.03506 -0.00302 -0.00908 88 4YY -0.05619 -0.01981 0.06668 0.00728 0.02289 89 4ZZ 0.01100 -0.01514 -0.05880 0.00130 -0.01792 90 4XY 0.01082 0.04320 0.07458 0.02266 0.03676 91 4XZ -0.00002 -0.00003 0.00001 0.00004 0.00001 92 4YZ 0.00001 -0.00003 0.00000 -0.00001 -0.00001 93 8 H 1S -0.32862 0.06474 -0.15560 -0.32332 0.24556 94 2S 1.55442 0.25273 0.72021 0.82560 -0.69223 95 9 N 1S 0.00000 -0.01277 0.00000 0.00000 0.02351 96 2S 0.00000 0.02704 0.00000 -0.00001 -0.50206 97 2PX 0.00000 -0.09300 0.00000 0.00001 0.48812 98 2PY -0.39641 0.00000 -0.14864 0.80201 -0.00002 99 2PZ 0.00002 -0.00011 0.00000 -0.00005 -0.00081 100 3S 0.00000 0.22449 0.00000 0.00000 0.30774 101 3PX 0.00001 0.22908 0.00001 -0.00003 -1.10686 102 3PY 0.78573 0.00000 0.21083 -1.52708 0.00004 103 3PZ -0.00004 0.00085 0.00000 0.00009 0.00078 104 4XX 0.00000 0.01979 0.00000 0.00000 -0.17064 105 4YY 0.00000 -0.04104 0.00000 0.00000 0.02805 106 4ZZ 0.00000 0.02568 0.00000 0.00000 -0.10775 107 4XY -0.00703 0.00000 0.01414 0.12359 0.00000 108 4XZ 0.00000 0.00006 0.00000 -0.00001 -0.00030 109 4YZ 0.00007 0.00000 0.00000 -0.00039 -0.00001 110 10 H 1S -0.11483 -0.14994 -0.00137 0.44558 0.40839 111 2S 0.46187 0.14849 0.06697 -1.26636 -0.79413 112 11 H 1S 0.11482 -0.14994 0.00137 -0.44556 0.40841 113 2S -0.46187 0.14850 -0.06696 1.26631 -0.79419 114 12 H 1S 0.32862 0.06473 0.15560 0.32333 0.24555 115 2S -1.55440 0.25277 -0.72021 -0.82562 -0.69220 116 13 H 1S -0.19790 0.21851 0.38783 -0.02541 0.13960 117 2S 0.84641 -0.71102 -1.45993 0.33147 -0.44267 118 14 N 1S 0.00000 -0.02655 0.00000 0.00000 -0.01682 119 2S 0.00000 -0.29233 0.00000 0.00000 -0.19043 120 2PX 0.00000 -0.06564 0.00000 0.00000 0.01665 121 2PY 0.04946 0.00000 -0.20549 -0.05538 0.00000 122 2PZ 0.00000 0.00067 0.00000 0.00000 -0.00003 123 3S 0.00000 -0.76704 0.00000 0.00000 0.66774 124 3PX 0.00000 0.00402 0.00000 0.00000 -0.41203 125 3PY -0.76264 0.00000 1.67205 0.02606 0.00000 126 3PZ 0.00003 -0.00114 -0.00005 0.00000 0.00007 127 4XX 0.00000 -0.13966 0.00000 0.00000 -0.03431 128 4YY 0.00000 -0.26190 0.00000 0.00000 -0.07520 129 4ZZ 0.00000 0.05705 0.00000 0.00000 -0.01560 130 4XY -0.03396 0.00000 0.03133 -0.02277 0.00000 131 4XZ 0.00000 0.00007 0.00000 0.00000 0.00002 132 4YZ 0.00001 0.00001 -0.00001 0.00000 0.00000 133 15 O 1S -0.00553 -0.01127 0.00725 -0.00182 -0.00279 134 2S 0.09461 0.12981 -0.10891 0.03604 -0.04549 135 2PX 0.06120 0.03271 -0.12561 0.01491 0.02656 136 2PY 0.06329 0.39860 -0.02765 0.02404 0.06575 137 2PZ 0.00011 0.00048 -0.00012 -0.00019 -0.00003 138 3S 0.24181 0.08551 -0.64780 -0.04819 0.11866 139 3PX -0.19940 -0.27018 0.41068 -0.02676 -0.02331 140 3PY -0.21770 -0.71821 0.29841 -0.06643 -0.14534 141 3PZ -0.00002 -0.00013 -0.00007 0.00022 0.00004 142 4XX 0.02931 0.05690 -0.02843 0.01201 -0.00615 143 4YY 0.05229 0.08593 -0.09559 0.00961 -0.00978 144 4ZZ 0.01718 0.06228 -0.00103 0.01318 -0.00614 145 4XY 0.01765 0.02106 -0.02820 -0.00134 -0.00733 146 4XZ 0.00001 -0.00005 0.00000 -0.00001 0.00000 147 4YZ -0.00001 -0.00002 0.00002 0.00001 0.00000 148 16 O 1S 0.00553 -0.01127 -0.00725 0.00182 -0.00279 149 2S -0.09461 0.12981 0.10891 -0.03604 -0.04549 150 2PX -0.06120 0.03271 0.12561 -0.01490 0.02656 151 2PY 0.06328 -0.39860 -0.02764 0.02403 -0.06575 152 2PZ -0.00012 0.00049 0.00012 0.00019 -0.00002 153 3S -0.24181 0.08551 0.64780 0.04819 0.11866 154 3PX 0.19940 -0.27018 -0.41067 0.02675 -0.02331 155 3PY -0.21769 0.71821 0.29841 -0.06641 0.14534 156 3PZ 0.00004 -0.00017 0.00005 -0.00021 0.00003 157 4XX -0.02931 0.05689 0.02843 -0.01201 -0.00615 158 4YY -0.05229 0.08593 0.09559 -0.00961 -0.00978 159 4ZZ -0.01718 0.06228 0.00103 -0.01318 -0.00614 160 4XY 0.01765 -0.02106 -0.02820 -0.00134 0.00733 161 4XZ -0.00001 -0.00005 0.00000 0.00001 0.00000 162 4YZ -0.00001 0.00001 0.00002 0.00001 0.00000 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.88993 0.94738 0.95138 0.96445 0.97216 1 1 C 1S 0.00554 -0.00792 0.00204 0.00000 -0.02072 2 2S -0.29160 -0.59395 0.37624 0.00040 -0.58186 3 2PX 0.19703 -0.18639 0.21143 0.00014 0.15862 4 2PY 0.36677 0.22000 -0.15397 -0.00014 -0.29085 5 2PZ 0.00001 0.00012 0.00001 0.04055 0.00004 6 3S 0.72258 1.77065 -0.61288 -0.00017 2.26499 7 3PX -0.39781 2.66234 -0.74340 -0.00257 -1.98272 8 3PY -1.45553 -1.98407 1.39443 0.00238 1.88894 9 3PZ -0.00002 0.00009 0.00009 -0.12354 -0.00034 10 4XX 0.00598 0.00418 -0.00456 -0.00002 -0.09407 11 4YY -0.01053 -0.09735 0.06937 0.00011 -0.01997 12 4ZZ -0.03468 0.00209 -0.00211 -0.00001 0.03767 13 4XY 0.03670 -0.00594 0.01366 0.00000 -0.06679 14 4XZ 0.00003 0.00000 -0.00001 0.01744 -0.00004 15 4YZ -0.00003 0.00002 -0.00007 -0.00472 0.00000 16 2 C 1S 0.00904 0.00061 0.00022 0.00000 -0.01870 17 2S -0.34447 0.03165 -0.30991 -0.00065 -0.81070 18 2PX -0.22395 -0.34123 0.14633 0.00008 0.00667 19 2PY 0.24099 -0.20996 0.25908 0.00022 -0.13000 20 2PZ -0.00003 -0.00020 0.00001 -0.12102 0.00005 21 3S 0.39688 0.49353 0.36525 0.00104 2.90674 22 3PX 1.07814 3.51981 -0.86102 -0.00224 -0.42968 23 3PY -0.79116 2.23980 -1.40873 -0.00250 0.15263 24 3PZ 0.00017 0.00086 -0.00004 0.22729 -0.00016 25 4XX -0.01907 -0.05703 0.00851 -0.00002 -0.06946 26 4YY -0.00533 0.08339 -0.08186 -0.00009 -0.07136 27 4ZZ -0.03130 -0.00530 0.01598 0.00000 0.03377 28 4XY -0.04897 0.04009 -0.01321 -0.00001 0.05982 29 4XZ -0.00001 -0.00001 0.00000 -0.01761 0.00000 30 4YZ -0.00001 -0.00001 -0.00007 -0.01967 0.00003 31 3 C 1S -0.01659 0.00000 0.01379 0.00000 0.00000 32 2S 0.01209 0.00000 0.36305 0.00006 0.00000 33 2PX -0.10661 0.00000 0.15697 0.00002 0.00000 34 2PY 0.00000 0.20591 0.00000 -0.00028 -0.58469 35 2PZ 0.00012 -0.00001 0.00002 0.00000 0.00001 36 3S -0.04444 -0.00001 -1.74138 -0.00024 -0.00002 37 3PX 2.40526 -0.00001 -1.51831 -0.00014 -0.00001 38 3PY 0.00001 -2.86863 -0.00002 0.00390 4.05198 39 3PZ 0.00060 0.00006 -0.00094 0.00000 -0.00008 40 4XX -0.06667 0.00000 0.08501 0.00001 0.00000 41 4YY 0.02560 0.00000 -0.01041 0.00000 0.00000 42 4ZZ 0.00436 0.00000 -0.01160 0.00000 0.00000 43 4XY 0.00000 -0.02207 0.00000 0.00003 0.09595 44 4XZ -0.00021 0.00000 -0.00002 0.00000 0.00000 45 4YZ 0.00000 -0.00005 0.00000 0.02148 0.00000 46 4 H 1S 0.14896 0.10237 0.08929 -0.00006 0.01074 47 2S -1.09033 -0.06129 -0.50840 -0.00085 -0.09504 48 5 C 1S -0.01061 0.00000 -0.03376 0.00000 0.00000 49 2S -0.00976 0.00000 -0.83740 -0.00006 -0.00001 50 2PX 0.05798 0.00000 0.03813 0.00000 0.00000 51 2PY 0.00000 -0.59127 0.00001 0.00014 -0.34880 52 2PZ 0.00003 0.00001 0.00004 0.00000 0.00000 53 3S -0.40861 0.00002 3.34227 0.00017 0.00003 54 3PX -1.87028 0.00000 -0.63035 -0.00007 0.00000 55 3PY 0.00001 4.73924 -0.00003 -0.00339 1.28132 56 3PZ -0.00038 -0.00010 -0.00041 0.00000 -0.00002 57 4XX -0.00904 0.00000 -0.13995 -0.00001 0.00000 58 4YY -0.01898 0.00000 -0.02292 0.00000 0.00000 59 4ZZ 0.00383 0.00000 0.03889 0.00000 0.00000 60 4XY 0.00000 -0.06636 0.00000 0.00002 -0.04813 61 4XZ 0.00001 0.00000 0.00007 0.00000 0.00000 62 4YZ 0.00000 0.00002 0.00000 0.04563 -0.00004 63 6 C 1S 0.00554 0.00792 0.00204 0.00000 0.02072 64 2S -0.29159 0.59396 0.37623 -0.00034 0.58186 65 2PX 0.19703 0.18639 0.21143 -0.00008 -0.15862 66 2PY -0.36677 0.22000 0.15398 -0.00013 -0.29085 67 2PZ 0.00001 -0.00013 0.00002 -0.04055 -0.00003 68 3S 0.72255 -1.77066 -0.61284 0.00015 -2.26500 69 3PX -0.39780 -2.66236 -0.74341 0.00238 1.98269 70 3PY 1.45554 -1.98409 -1.39444 0.00216 1.88892 71 3PZ -0.00005 -0.00001 0.00011 0.12354 0.00028 72 4XX 0.00598 -0.00418 -0.00456 0.00002 0.09407 73 4YY -0.01053 0.09735 0.06937 -0.00010 0.01997 74 4ZZ -0.03468 -0.00208 -0.00211 0.00000 -0.03767 75 4XY -0.03670 -0.00594 -0.01366 0.00001 -0.06679 76 4XZ 0.00003 0.00000 -0.00001 -0.01744 0.00004 77 4YZ 0.00003 0.00001 0.00006 -0.00472 0.00000 78 7 C 1S 0.00904 -0.00061 0.00022 0.00000 0.01870 79 2S -0.34447 -0.03165 -0.30992 0.00054 0.81069 80 2PX -0.22395 0.34123 0.14633 -0.00006 -0.00667 81 2PY -0.24099 -0.20996 -0.25908 0.00019 -0.13001 82 2PZ -0.00002 0.00021 -0.00001 0.12102 -0.00005 83 3S 0.39686 -0.49352 0.36531 -0.00082 -2.90672 84 3PX 1.07812 -3.51983 -0.86099 0.00216 0.42966 85 3PY 0.79116 2.23980 1.40870 -0.00232 0.15266 86 3PZ 0.00013 -0.00094 -0.00005 -0.22728 0.00014 87 4XX -0.01907 0.05703 0.00851 0.00002 0.06946 88 4YY -0.00533 -0.08339 -0.08186 0.00007 0.07136 89 4ZZ -0.03130 0.00530 0.01598 0.00001 -0.03377 90 4XY 0.04897 0.04009 0.01320 -0.00001 0.05982 91 4XZ -0.00001 0.00001 0.00000 0.01761 0.00000 92 4YZ 0.00001 -0.00001 0.00007 -0.01967 0.00002 93 8 H 1S 0.16096 -0.07602 0.04048 0.00018 0.05840 94 2S -1.26814 -0.45298 0.54681 0.00035 0.15906 95 9 N 1S -0.03581 0.00000 0.00914 0.00000 0.00000 96 2S 0.11350 0.00000 -0.32783 -0.00003 0.00000 97 2PX -0.47254 0.00000 0.24972 0.00002 0.00000 98 2PY 0.00001 0.05917 0.00000 -0.00025 -0.25227 99 2PZ 0.00117 0.00001 -0.00089 0.00000 0.00001 100 3S 0.95578 0.00000 0.29591 0.00005 0.00000 101 3PX 1.51678 -0.00001 -0.94202 -0.00008 -0.00001 102 3PY -0.00001 0.37808 0.00000 -0.00049 -0.03979 103 3PZ -0.00132 -0.00002 0.00179 0.00000 0.00000 104 4XX 0.05177 0.00000 -0.06849 0.00000 0.00000 105 4YY -0.07213 0.00000 -0.02848 0.00000 0.00000 106 4ZZ 0.06074 0.00000 -0.06624 -0.00001 0.00000 107 4XY 0.00000 0.03050 0.00000 -0.00010 -0.03226 108 4XZ 0.00025 0.00000 -0.00003 0.00000 0.00000 109 4YZ 0.00001 -0.00020 0.00000 0.01289 -0.00005 110 10 H 1S -0.35690 0.06892 0.08339 -0.00035 0.01443 111 2S 0.78324 0.10927 -0.60837 0.00023 0.12331 112 11 H 1S -0.35691 -0.06892 0.08339 0.00036 -0.01443 113 2S 0.78325 -0.10928 -0.60837 -0.00033 -0.12332 114 12 H 1S 0.16096 0.07602 0.04048 -0.00018 -0.05840 115 2S -1.26814 0.45299 0.54681 -0.00029 -0.15905 116 13 H 1S 0.14896 -0.10237 0.08929 0.00006 -0.01073 117 2S -1.09032 0.06129 -0.50840 0.00076 0.09503 118 14 N 1S -0.00851 0.00000 0.01500 0.00000 0.00000 119 2S -0.10873 0.00000 0.17096 0.00003 0.00000 120 2PX 0.07793 0.00000 0.12258 0.00000 0.00000 121 2PY 0.00000 -0.21452 0.00000 -0.00010 -0.01559 122 2PZ -0.00011 0.00000 -0.00023 0.00000 0.00000 123 3S 1.63447 0.00000 0.38034 -0.00003 0.00000 124 3PX -0.61602 0.00000 -0.05358 -0.00005 0.00000 125 3PY 0.00000 0.32122 0.00000 0.00069 -0.47237 126 3PZ -0.00003 0.00000 0.00053 0.00000 0.00001 127 4XX 0.01113 0.00000 -0.05822 0.00000 0.00000 128 4YY 0.08189 0.00000 0.21812 0.00001 0.00000 129 4ZZ -0.06627 0.00000 0.00793 0.00000 0.00000 130 4XY 0.00000 0.01086 0.00000 -0.00013 -0.00818 131 4XZ -0.00002 0.00000 -0.00009 0.00000 0.00000 132 4YZ -0.00001 -0.00002 0.00000 -0.06122 0.00005 133 15 O 1S -0.00032 0.00113 0.00890 0.00001 -0.00124 134 2S -0.17598 -0.07843 0.07956 0.00029 -0.06686 135 2PX -0.07778 -0.20474 -0.24085 0.00025 0.13091 136 2PY -0.13139 0.09664 -0.15252 0.00012 0.01165 137 2PZ 0.00001 -0.00038 0.00036 -0.65531 0.00025 138 3S 0.18231 -0.13092 -0.29648 -0.00073 0.30448 139 3PX 0.22697 0.40882 0.48724 -0.00024 -0.18667 140 3PY 0.27390 -0.10274 0.41054 -0.00016 -0.13025 141 3PZ -0.00007 0.00043 -0.00062 0.80168 -0.00025 142 4XX -0.05039 -0.00352 0.02684 0.00009 -0.00598 143 4YY -0.09153 -0.09927 -0.02559 0.00013 -0.02178 144 4ZZ -0.06160 0.02102 0.01065 0.00009 -0.01030 145 4XY -0.01298 0.00327 0.04550 -0.00002 -0.00622 146 4XZ 0.00000 0.00001 -0.00002 -0.00186 0.00000 147 4YZ 0.00001 0.00005 0.00001 0.03643 -0.00001 148 16 O 1S -0.00032 -0.00113 0.00890 -0.00001 0.00124 149 2S -0.17598 0.07843 0.07956 -0.00029 0.06686 150 2PX -0.07778 0.20474 -0.24085 -0.00032 -0.13091 151 2PY 0.13140 0.09664 0.15252 0.00015 0.01166 152 2PZ -0.00001 0.00038 0.00023 0.65531 -0.00025 153 3S 0.18231 0.13092 -0.29648 0.00078 -0.30448 154 3PX 0.22697 -0.40882 0.48724 0.00035 0.18668 155 3PY -0.27391 -0.10274 -0.41054 -0.00020 -0.13026 156 3PZ -0.00004 -0.00044 -0.00045 -0.80168 0.00026 157 4XX -0.05039 0.00352 0.02684 -0.00009 0.00598 158 4YY -0.09153 0.09927 -0.02559 -0.00014 0.02178 159 4ZZ -0.06160 -0.02102 0.01065 -0.00011 0.01030 160 4XY 0.01298 0.00327 -0.04550 -0.00003 -0.00622 161 4XZ 0.00000 0.00000 -0.00002 0.00186 0.00000 162 4YZ -0.00001 0.00004 -0.00001 0.03643 -0.00001 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.99683 0.99906 1.01733 1.08097 1.08753 1 1 C 1S 0.01014 0.00951 -0.00001 0.01027 0.01389 2 2S 0.52238 0.10242 -0.00006 0.00808 0.61630 3 2PX -0.15011 -0.17015 -0.00014 -0.17439 0.11905 4 2PY 0.24501 -0.07308 0.00027 -0.03083 0.08349 5 2PZ -0.00009 -0.00002 0.00211 -0.00007 -0.00011 6 3S -0.50849 -1.11475 0.00158 -0.89537 -0.87114 7 3PX 1.73235 0.17087 0.00175 0.40562 -1.10539 8 3PY -1.00113 0.12851 -0.00170 -0.46920 0.66429 9 3PZ 0.00032 -0.00023 -0.12890 -0.00011 0.00011 10 4XX 0.06128 0.01474 0.00003 0.02584 0.04265 11 4YY 0.05426 -0.00416 -0.00001 -0.05450 0.07564 12 4ZZ -0.02589 0.00096 -0.00001 0.02371 -0.03143 13 4XY 0.01566 0.05270 -0.00006 0.03561 0.00669 14 4XZ 0.00005 0.00002 0.00563 -0.00001 0.00010 15 4YZ 0.00004 0.00004 -0.01941 0.00011 -0.00008 16 2 C 1S 0.01282 0.01091 0.00000 0.00540 -0.00935 17 2S 0.19282 0.47522 -0.00012 0.33923 -0.57440 18 2PX 0.16959 0.07999 -0.00010 -0.18387 -0.13616 19 2PY -0.24083 0.20418 -0.00060 -0.03251 0.24841 20 2PZ 0.00009 -0.00004 -0.01432 0.00004 0.00002 21 3S -2.00267 -1.03690 -0.00056 -0.37331 2.10793 22 3PX 0.43265 -0.81362 0.00208 0.11511 0.09244 23 3PY 0.80799 -0.82444 0.00267 0.35874 -1.59433 24 3PZ -0.00017 0.00021 0.25467 0.00011 -0.00011 25 4XX 0.00615 0.03610 -0.00004 0.02759 0.00372 26 4YY -0.00952 0.06285 -0.00001 0.02607 -0.06774 27 4ZZ 0.01947 -0.02785 0.00003 -0.00344 -0.01547 28 4XY -0.05324 -0.04027 0.00005 0.02809 0.04077 29 4XZ -0.00002 0.00001 0.00761 0.00004 -0.00008 30 4YZ 0.00005 -0.00004 -0.06997 -0.00003 -0.00002 31 3 C 1S -0.02239 -0.02160 0.00000 -0.02971 0.00000 32 2S -0.45703 -0.52130 0.00005 -0.79918 0.00002 33 2PX 0.06464 -0.15013 0.00007 -0.20610 0.00001 34 2PY 0.00000 0.00000 -0.00001 0.00000 0.07381 35 2PZ -0.00005 -0.00010 -0.07206 -0.00006 0.00000 36 3S 2.82004 1.16950 0.00166 2.64022 -0.00006 37 3PX -0.52418 0.70750 -0.00004 1.07936 -0.00003 38 3PY 0.00001 -0.00001 0.00003 0.00003 1.09459 39 3PZ 0.00044 0.00063 0.22115 0.00075 -0.00003 40 4XX -0.11645 -0.06533 -0.00006 -0.06600 0.00000 41 4YY 0.09815 -0.02548 0.00010 -0.06127 0.00000 42 4ZZ -0.01949 0.01827 -0.00003 0.04464 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.04242 44 4XZ -0.00003 0.00003 -0.01868 0.00020 0.00000 45 4YZ -0.00001 0.00000 0.00000 0.00000 0.00019 46 4 H 1S 0.02554 0.20859 -0.00035 -0.12325 -0.24159 47 2S 0.59445 -0.23091 0.00120 0.43964 -1.18022 48 5 C 1S -0.01949 -0.00666 0.00003 -0.00778 0.00000 49 2S -0.51075 -0.31621 0.00082 -0.07897 0.00000 50 2PX 0.18522 -0.01580 0.00006 -0.38396 0.00001 51 2PY 0.00000 0.00000 0.00001 0.00000 -0.12088 52 2PZ 0.00004 0.00009 0.07392 0.00008 0.00000 53 3S 0.60399 2.37849 -0.00627 -0.92283 0.00002 54 3PX -0.49868 0.05442 -0.00027 0.76510 -0.00002 55 3PY 0.00000 0.00001 0.00000 -0.00002 -0.34448 56 3PZ 0.00019 -0.00059 -0.60256 -0.00031 0.00001 57 4XX -0.03631 -0.07633 0.00011 -0.07634 0.00000 58 4YY -0.05347 0.05668 -0.00006 0.04522 0.00000 59 4ZZ 0.02514 -0.02753 0.00003 -0.00188 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.01236 61 4XZ -0.00008 0.00003 0.10751 0.00009 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 63 6 C 1S 0.01014 0.00951 -0.00001 0.01027 -0.01389 64 2S 0.52239 0.10242 -0.00005 0.00805 -0.61630 65 2PX -0.15011 -0.17015 -0.00014 -0.17440 -0.11904 66 2PY -0.24501 0.07308 -0.00028 0.03084 0.08349 67 2PZ -0.00009 -0.00002 0.00211 -0.00007 0.00011 68 3S -0.50851 -1.11475 0.00156 -0.89534 0.87119 69 3PX 1.73235 0.17086 0.00176 0.40568 1.10537 70 3PY 1.00114 -0.12852 0.00172 0.46924 0.66428 71 3PZ 0.00029 -0.00021 -0.12890 -0.00012 -0.00013 72 4XX 0.06128 0.01474 0.00003 0.02584 -0.04265 73 4YY 0.05426 -0.00416 -0.00001 -0.05450 -0.07563 74 4ZZ -0.02589 0.00096 -0.00001 0.02371 0.03143 75 4XY -0.01566 -0.05270 0.00006 -0.03561 0.00669 76 4XZ 0.00005 0.00002 0.00563 -0.00001 -0.00010 77 4YZ -0.00004 -0.00004 0.01941 -0.00011 -0.00007 78 7 C 1S 0.01282 0.01091 0.00000 0.00540 0.00935 79 2S 0.19282 0.47522 -0.00013 0.33925 0.57438 80 2PX 0.16959 0.07999 -0.00012 -0.18386 0.13617 81 2PY 0.24083 -0.20418 0.00060 0.03253 0.24841 82 2PZ 0.00008 -0.00002 -0.01432 0.00004 -0.00003 83 3S -2.00267 -1.03690 -0.00056 -0.37339 -2.10791 84 3PX 0.43265 -0.81363 0.00212 0.11511 -0.09245 85 3PY -0.80799 0.82445 -0.00264 -0.35883 -1.59432 86 3PZ -0.00014 0.00015 0.25467 0.00012 0.00017 87 4XX 0.00615 0.03610 -0.00004 0.02759 -0.00372 88 4YY -0.00952 0.06285 -0.00001 0.02607 0.06774 89 4ZZ 0.01947 -0.02785 0.00003 -0.00344 0.01547 90 4XY 0.05324 0.04027 -0.00005 -0.02809 0.04077 91 4XZ -0.00002 0.00001 0.00761 0.00004 0.00008 92 4YZ -0.00005 0.00003 0.06997 0.00002 -0.00002 93 8 H 1S 0.18634 0.07607 -0.00004 0.07663 0.05324 94 2S -0.01011 0.18540 -0.00045 0.00683 0.16256 95 9 N 1S -0.00420 -0.00137 0.00000 0.01209 0.00000 96 2S -0.44567 0.04757 -0.00016 0.45582 -0.00001 97 2PX -0.46001 -0.07340 -0.00035 -0.02940 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.03512 99 2PZ 0.00055 0.00027 0.01942 0.00048 -0.00001 100 3S -0.15775 -0.03781 -0.00022 -1.00081 0.00002 101 3PX 0.74927 0.30250 0.00096 0.21741 0.00000 102 3PY 0.00000 0.00000 -0.00001 -0.00001 -0.46130 103 3PZ -0.00149 -0.00069 -0.08359 -0.00137 0.00003 104 4XX -0.20408 -0.00206 -0.00011 0.07825 0.00000 105 4YY -0.06068 0.00098 0.00007 0.07550 0.00000 106 4ZZ 0.03331 0.02942 -0.00003 0.07237 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 -0.02202 108 4XZ -0.00006 -0.00004 0.01869 -0.00019 0.00000 109 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00051 110 10 H 1S 0.06734 0.01842 0.00014 0.05280 -0.12445 111 2S 0.22578 0.15826 0.00038 0.35152 -0.14636 112 11 H 1S 0.06734 0.01842 0.00014 0.05280 0.12445 113 2S 0.22578 0.15826 0.00038 0.35153 0.14634 114 12 H 1S 0.18634 0.07607 -0.00004 0.07663 -0.05324 115 2S -0.01011 0.18540 -0.00046 0.00682 -0.16256 116 13 H 1S 0.02554 0.20859 -0.00035 -0.12324 0.24160 117 2S 0.59445 -0.23091 0.00117 0.43970 1.18020 118 14 N 1S 0.00173 -0.00516 0.00001 0.00084 0.00000 119 2S 0.11175 -0.60071 0.00071 0.14495 0.00000 120 2PX -0.08106 0.25578 -0.00011 0.34969 -0.00001 121 2PY 0.00000 0.00000 0.00000 -0.00001 -0.29611 122 2PZ 0.00018 -0.00039 -0.38471 0.00014 0.00000 123 3S -0.18144 2.02627 -0.00309 -1.51497 0.00004 124 3PX 0.04939 0.54418 -0.00234 -1.77908 0.00004 125 3PY 0.00000 -0.00001 -0.00002 0.00004 1.24561 126 3PZ -0.00065 0.00112 1.26917 -0.00016 -0.00002 127 4XX 0.01767 -0.17065 0.00025 -0.13497 0.00000 128 4YY 0.00925 -0.04271 0.00003 0.08590 0.00000 129 4ZZ 0.01457 0.01383 -0.00010 0.02056 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 -0.12904 131 4XZ 0.00002 -0.00003 -0.03205 -0.00016 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 133 15 O 1S 0.00130 0.01821 -0.00004 -0.01157 -0.00028 134 2S 0.07476 0.22670 -0.00045 -0.15754 -0.04212 135 2PX -0.07411 0.23373 -0.00032 -0.26963 -0.02914 136 2PY 0.07971 -0.32680 0.00063 0.16756 0.26398 137 2PZ -0.00040 0.00076 0.57638 -0.00029 0.00037 138 3S -0.09065 -1.10468 0.00254 1.06265 -0.48424 139 3PX 0.06689 -0.12587 0.00021 0.57831 0.24906 140 3PY -0.12238 0.82958 -0.00191 -0.76397 -0.37972 141 3PZ 0.00064 -0.00131 -1.00224 0.00065 -0.00066 142 4XX 0.02885 0.01557 -0.00009 0.02992 0.02847 143 4YY 0.03371 0.01383 -0.00001 -0.04297 -0.10166 144 4ZZ 0.01106 0.15846 -0.00029 -0.11381 0.06182 145 4XY -0.00200 0.03758 -0.00007 0.05566 -0.01394 146 4XZ 0.00002 -0.00001 -0.03621 -0.00004 -0.00006 147 4YZ 0.00000 0.00001 -0.01541 0.00006 -0.00003 148 16 O 1S 0.00130 0.01821 -0.00004 -0.01157 0.00029 149 2S 0.07476 0.22670 -0.00045 -0.15754 0.04212 150 2PX -0.07411 0.23373 -0.00032 -0.26963 0.02915 151 2PY -0.07971 0.32680 -0.00060 -0.16754 0.26399 152 2PZ -0.00039 0.00080 0.57638 -0.00029 -0.00036 153 3S -0.09065 -1.10468 0.00247 1.06268 0.48419 154 3PX 0.06689 -0.12587 0.00024 0.57830 -0.24909 155 3PY 0.12238 -0.82958 0.00185 0.76395 -0.37976 156 3PZ 0.00063 -0.00134 -1.00224 0.00060 0.00064 157 4XX 0.02885 0.01557 -0.00008 0.02991 -0.02847 158 4YY 0.03371 0.01383 -0.00001 -0.04297 0.10166 159 4ZZ 0.01106 0.15846 -0.00028 -0.11381 -0.06182 160 4XY 0.00200 -0.03758 0.00007 -0.05566 -0.01394 161 4XZ 0.00002 -0.00001 -0.03621 -0.00004 0.00005 162 4YZ 0.00000 0.00001 0.01541 -0.00006 -0.00005 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.13555 1.15121 1.20454 1.22253 1.23373 1 1 C 1S -0.01843 0.00758 -0.00029 -0.00007 0.00942 2 2S -0.37386 0.39739 -0.03987 -0.00074 0.30542 3 2PX 0.29182 0.02445 -0.09400 0.00022 0.12975 4 2PY 0.08733 -0.07510 -0.24993 0.00128 0.04568 5 2PZ 0.00022 -0.00002 -0.00017 -0.00894 -0.00004 6 3S 2.41539 -0.79347 -1.00267 0.01368 -1.14007 7 3PX -2.91245 -0.24470 -0.33068 -0.00283 0.07522 8 3PY 0.95675 2.12450 1.63680 -0.00460 -0.23925 9 3PZ -0.00092 0.00006 0.00037 0.02669 -0.00023 10 4XX -0.00353 0.01367 -0.06902 0.00017 0.01897 11 4YY -0.04500 0.08502 0.06697 -0.00032 -0.04057 12 4ZZ -0.00343 -0.02927 0.01122 0.00005 0.04143 13 4XY -0.06545 0.06878 0.05695 -0.00042 0.03469 14 4XZ -0.00016 0.00004 0.00107 0.27607 0.00000 15 4YZ 0.00012 -0.00001 -0.00070 -0.17415 0.00057 16 2 C 1S 0.01387 -0.00916 0.00312 0.00000 0.00815 17 2S 0.50875 -0.44851 -0.09175 0.00125 0.17455 18 2PX 0.04427 0.06691 0.31461 -0.00126 -0.12681 19 2PY 0.28563 0.06269 -0.03812 0.00027 0.11094 20 2PZ -0.00008 -0.00001 0.00009 0.00699 -0.00012 21 3S -0.43653 1.04101 -0.64252 0.00180 -0.91474 22 3PX -1.24819 -0.17867 -2.13672 0.00833 -0.03003 23 3PY -1.77146 -2.11570 -1.00788 0.00349 -1.01133 24 3PZ 0.00013 -0.00004 -0.00054 -0.01575 0.00030 25 4XX 0.06846 -0.01947 -0.04401 0.00024 -0.00121 26 4YY 0.03184 -0.04809 0.06752 -0.00018 -0.05092 27 4ZZ -0.03772 -0.00287 -0.00802 -0.00005 0.04730 28 4XY 0.01177 0.06979 -0.04267 0.00025 -0.01963 29 4XZ 0.00017 -0.00004 -0.00106 -0.27257 0.00000 30 4YZ 0.00006 0.00004 -0.00061 -0.16654 0.00033 31 3 C 1S 0.00000 0.00481 0.00000 0.00000 -0.03696 32 2S 0.00000 -0.31973 0.00000 0.00007 -0.85904 33 2PX 0.00000 -0.26920 0.00000 0.00000 -0.04400 34 2PY -0.34662 0.00000 -0.01468 -0.00102 0.00000 35 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00011 36 3S 0.00002 -1.87327 -0.00001 -0.00026 3.48369 37 3PX 0.00000 -0.61658 -0.00001 0.00005 0.02495 38 3PY 3.95270 0.00004 0.80646 0.00951 0.00001 39 3PZ -0.00005 -0.00031 -0.00003 0.00000 0.00015 40 4XX 0.00000 -0.00676 0.00000 0.00000 -0.03247 41 4YY 0.00000 -0.07474 0.00000 0.00002 -0.08581 42 4ZZ 0.00000 0.02477 0.00000 -0.00002 0.06878 43 4XY 0.03877 0.00000 0.03051 -0.00018 0.00000 44 4XZ 0.00000 -0.00009 -0.00001 0.00000 0.00111 45 4YZ -0.00032 0.00000 0.00157 0.36279 0.00003 46 4 H 1S -0.08980 -0.50452 0.17415 -0.00070 0.00323 47 2S -0.39970 -0.85102 -0.09761 0.00062 -0.42111 48 5 C 1S 0.00000 0.00657 0.00000 0.00000 -0.03729 49 2S 0.00000 0.59887 0.00001 0.00005 -0.61782 50 2PX 0.00000 -0.18917 0.00000 -0.00001 0.07260 51 2PY 0.20342 0.00000 0.02040 -0.00005 0.00000 52 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00012 53 3S -0.00001 1.00796 -0.00001 -0.00043 4.72326 54 3PX 0.00000 -0.85967 -0.00001 -0.00002 0.31056 55 3PY -2.00823 0.00000 -2.11728 0.00821 0.00000 56 3PZ 0.00003 -0.00007 0.00005 0.00000 -0.00045 57 4XX 0.00000 0.03463 0.00000 0.00000 0.01747 58 4YY 0.00000 0.10134 0.00000 0.00002 -0.07549 59 4ZZ 0.00000 -0.05469 0.00000 -0.00002 0.05427 60 4XY 0.07725 0.00000 0.01347 -0.00004 0.00000 61 4XZ 0.00000 -0.00004 0.00001 0.00000 -0.00066 62 4YZ -0.00014 0.00000 0.00126 0.33893 0.00003 63 6 C 1S 0.01843 0.00758 0.00029 0.00007 0.00942 64 2S 0.37385 0.39739 0.03987 0.00069 0.30542 65 2PX -0.29182 0.02445 0.09400 -0.00025 0.12975 66 2PY 0.08733 0.07511 -0.24993 0.00128 -0.04567 67 2PZ -0.00022 -0.00001 0.00018 0.00894 -0.00004 68 3S -2.41538 -0.79352 1.00267 -0.01347 -1.14008 69 3PX 2.91245 -0.24464 0.33068 0.00286 0.07522 70 3PY 0.95679 -2.12449 1.63678 -0.00457 0.23926 71 3PZ 0.00086 0.00013 -0.00041 -0.02669 -0.00024 72 4XX 0.00353 0.01367 0.06902 -0.00017 0.01897 73 4YY 0.04500 0.08502 -0.06697 0.00031 -0.04057 74 4ZZ 0.00343 -0.02927 -0.01122 -0.00005 0.04143 75 4XY -0.06545 -0.06878 0.05695 -0.00042 -0.03469 76 4XZ 0.00017 0.00004 -0.00107 -0.27607 -0.00005 77 4YZ 0.00012 0.00001 -0.00069 -0.17415 -0.00059 78 7 C 1S -0.01387 -0.00916 -0.00312 0.00000 0.00815 79 2S -0.50874 -0.44852 0.09174 -0.00127 0.17455 80 2PX -0.04427 0.06691 -0.31461 0.00127 -0.12681 81 2PY 0.28564 -0.06268 -0.03812 0.00029 -0.11094 82 2PZ 0.00007 -0.00001 -0.00009 -0.00699 -0.00012 83 3S 0.43651 1.04099 0.64253 -0.00169 -0.91476 84 3PX 1.24820 -0.17866 2.13673 -0.00828 -0.03004 85 3PY -1.77150 2.11567 -1.00786 0.00327 1.01133 86 3PZ -0.00005 -0.00011 0.00056 0.01575 0.00026 87 4XX -0.06846 -0.01947 0.04401 -0.00023 -0.00121 88 4YY -0.03184 -0.04809 -0.06752 0.00018 -0.05092 89 4ZZ 0.03772 -0.00287 0.00802 0.00005 0.04730 90 4XY 0.01177 -0.06979 -0.04267 0.00026 0.01963 91 4XZ -0.00017 -0.00004 0.00106 0.27257 0.00005 92 4YZ 0.00007 -0.00004 -0.00059 -0.16654 -0.00035 93 8 H 1S -0.26853 0.50845 0.29271 -0.00188 0.10023 94 2S -0.56048 0.72484 0.61883 -0.00342 0.00546 95 9 N 1S 0.00000 -0.00021 0.00000 0.00000 0.04063 96 2S 0.00000 -0.28983 0.00000 -0.00008 0.89851 97 2PX 0.00000 -0.09563 0.00000 -0.00001 0.10434 98 2PY -0.45393 0.00000 0.19361 -0.00086 0.00000 99 2PZ 0.00002 -0.00017 -0.00001 0.00000 0.00045 100 3S 0.00000 0.44915 0.00000 0.00025 -2.67828 101 3PX 0.00000 0.06672 0.00000 0.00008 -0.57040 102 3PY 0.63342 0.00001 -0.67567 -0.00075 0.00000 103 3PZ -0.00004 0.00038 0.00003 0.00000 -0.00129 104 4XX 0.00000 -0.04820 0.00000 -0.00002 0.15256 105 4YY 0.00000 -0.06220 0.00000 -0.00001 0.17050 106 4ZZ 0.00000 -0.00557 0.00000 -0.00001 0.08444 107 4XY 0.06486 0.00000 -0.06717 0.00014 0.00000 108 4XZ -0.00001 0.00003 0.00001 0.00000 -0.00099 109 4YZ -0.00068 0.00000 0.00108 0.10559 0.00000 110 10 H 1S 0.13353 0.01698 -0.09520 -0.00055 0.10456 111 2S 0.30257 -0.13182 -0.23913 0.00074 0.30353 112 11 H 1S -0.13353 0.01698 0.09520 0.00053 0.10456 113 2S -0.30257 -0.13183 0.23913 -0.00078 0.30354 114 12 H 1S 0.26852 0.50845 -0.29271 0.00185 0.10023 115 2S 0.56047 0.72485 -0.61883 0.00340 0.00546 116 13 H 1S 0.08981 -0.50452 -0.17415 0.00070 0.00323 117 2S 0.39971 -0.85101 0.09760 -0.00053 -0.42110 118 14 N 1S 0.00000 -0.01211 0.00000 0.00000 0.04090 119 2S 0.00000 -0.04604 0.00000 -0.00005 0.66225 120 2PX 0.00000 -0.06676 0.00000 0.00004 -0.48461 121 2PY 0.02156 0.00000 0.15388 -0.00052 0.00000 122 2PZ 0.00000 -0.00005 0.00000 0.00000 -0.00048 123 3S 0.00001 0.29088 0.00003 0.00012 -1.22632 124 3PX 0.00001 -0.10177 0.00001 -0.00021 2.63462 125 3PY 0.25857 0.00000 -0.18187 0.00123 0.00000 126 3PZ 0.00000 0.00009 -0.00001 0.00000 0.00132 127 4XX 0.00000 0.02823 0.00000 -0.00002 0.20812 128 4YY 0.00000 -0.03528 0.00000 0.00000 0.12551 129 4ZZ 0.00000 -0.02771 0.00000 -0.00001 -0.00334 130 4XY -0.05041 0.00000 -0.04457 0.00030 0.00000 131 4XZ 0.00000 0.00006 -0.00001 0.00000 0.00087 132 4YZ -0.00010 0.00000 0.00026 0.09351 0.00000 133 15 O 1S 0.00100 -0.00811 0.00227 0.00002 0.01993 134 2S 0.10797 -0.16858 0.15143 -0.00010 0.29885 135 2PX -0.25063 0.08687 -0.40090 0.00137 0.02121 136 2PY 0.10776 -0.03254 0.22561 -0.00104 -0.07678 137 2PZ -0.00009 0.00002 0.00015 0.03805 0.00019 138 3S -0.25195 0.35269 -0.12847 -0.00073 -1.12319 139 3PX 0.35334 -0.18695 0.54711 -0.00171 -0.27653 140 3PY -0.14786 0.00973 -0.37143 0.00197 0.64243 141 3PZ 0.00013 -0.00006 -0.00028 -0.08536 -0.00094 142 4XX 0.05495 -0.05799 0.11729 -0.00036 0.05357 143 4YY 0.02183 -0.04991 0.02655 0.00011 0.13961 144 4ZZ 0.01048 -0.03831 -0.01726 0.00016 0.04342 145 4XY 0.02489 -0.01940 0.04775 -0.00017 -0.04512 146 4XZ 0.00002 0.00000 -0.00010 -0.02875 0.00015 147 4YZ 0.00001 -0.00002 -0.00010 -0.02544 -0.00042 148 16 O 1S -0.00100 -0.00811 -0.00227 -0.00002 0.01993 149 2S -0.10797 -0.16859 -0.15143 0.00007 0.29885 150 2PX 0.25063 0.08687 0.40090 -0.00138 0.02121 151 2PY 0.10776 0.03254 0.22561 -0.00106 0.07678 152 2PZ 0.00009 0.00002 -0.00017 -0.03805 0.00019 153 3S 0.25193 0.35269 0.12845 0.00087 -1.12319 154 3PX -0.35334 -0.18695 -0.54712 0.00177 -0.27654 155 3PY -0.14787 -0.00973 -0.37144 0.00207 -0.64243 156 3PZ -0.00013 -0.00006 0.00032 0.08536 -0.00089 157 4XX -0.05495 -0.05799 -0.11729 0.00035 0.05357 158 4YY -0.02183 -0.04991 -0.02655 -0.00013 0.13961 159 4ZZ -0.01048 -0.03831 0.01727 -0.00016 0.04342 160 4XY 0.02489 0.01940 0.04775 -0.00018 0.04512 161 4XZ -0.00002 0.00000 0.00009 0.02875 0.00014 162 4YZ 0.00001 0.00001 -0.00011 -0.02544 0.00041 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.28479 1.32716 1.35409 1.39830 1.41035 1 1 C 1S -0.00003 0.00000 -0.00283 -0.00011 0.01156 2 2S -0.00084 0.00006 0.24745 -0.00473 0.50219 3 2PX -0.00030 0.00017 0.02509 0.00166 -0.09017 4 2PY -0.00007 0.00002 0.09130 -0.00351 0.28394 5 2PZ -0.00997 -0.07998 -0.00006 -0.01974 -0.00019 6 3S 0.00318 0.00071 1.00668 0.00271 -0.44477 7 3PX 0.00014 -0.00045 -0.02039 0.03441 -2.38611 8 3PY 0.00083 0.00093 -0.17443 0.02248 -1.91059 9 3PZ 0.00224 0.01720 0.00090 -0.10056 -0.00072 10 4XX -0.00006 -0.00004 -0.02150 0.00015 -0.01879 11 4YY 0.00007 0.00009 0.02789 -0.00041 0.04630 12 4ZZ -0.00004 -0.00002 0.00618 0.00005 -0.00587 13 4XY -0.00012 -0.00010 -0.05789 0.00115 -0.09918 14 4XZ -0.00009 0.02621 0.00006 -0.08837 -0.00210 15 4YZ 0.13853 0.25337 -0.00054 0.14438 0.00117 16 2 C 1S -0.00003 -0.00004 -0.03570 0.00016 -0.02774 17 2S -0.00073 -0.00106 -0.23385 0.00462 -0.49619 18 2PX 0.00025 0.00040 0.08325 0.00045 0.01204 19 2PY -0.00033 -0.00018 0.15587 0.00293 -0.17115 20 2PZ -0.05403 0.04456 -0.00003 0.03014 0.00042 21 3S 0.00302 0.00299 5.13318 -0.01408 3.12139 22 3PX 0.00014 -0.00026 2.65499 0.03165 -1.39631 23 3PY 0.00349 0.00134 1.31101 -0.02510 2.46056 24 3PZ 0.04978 0.01642 -0.00035 0.11207 0.00064 25 4XX -0.00004 -0.00002 -0.03116 -0.00002 -0.01905 26 4YY 0.00008 -0.00005 0.00158 0.00009 -0.00480 27 4ZZ -0.00006 0.00004 0.02266 0.00000 0.01492 28 4XY 0.00004 0.00004 0.13877 0.00115 -0.03474 29 4XZ -0.00721 0.00673 0.00027 0.00728 0.00143 30 4YZ 0.20309 -0.04751 0.00083 -0.14909 -0.00124 31 3 C 1S 0.00010 0.00008 0.00000 0.00000 0.00000 32 2S 0.00223 0.00146 0.00000 0.00003 0.00001 33 2PX 0.00029 0.00060 0.00000 0.00004 0.00001 34 2PY 0.00002 0.00006 -0.03842 0.00671 -0.45597 35 2PZ 0.03780 0.01969 0.00001 0.00000 0.00001 36 3S -0.00847 -0.00408 0.00000 0.00005 -0.00002 37 3PX -0.00150 -0.00401 0.00002 -0.00051 -0.00010 38 3PY -0.00022 -0.00067 1.02169 -0.04742 3.13481 39 3PZ -0.09591 -0.00987 -0.00004 0.00000 -0.00008 40 4XX -0.00001 -0.00009 0.00000 0.00000 0.00000 41 4YY 0.00017 0.00006 0.00000 -0.00001 0.00000 42 4ZZ -0.00004 0.00011 0.00000 0.00001 0.00000 43 4XY 0.00001 0.00002 -0.04936 0.00099 -0.08781 44 4XZ 0.21719 0.53347 0.00005 0.00000 0.00005 45 4YZ 0.00000 0.00000 0.00120 -0.27641 -0.00246 46 4 H 1S 0.00002 -0.00004 -0.40930 -0.00790 0.44623 47 2S 0.00145 0.00036 -0.37301 -0.01249 0.79056 48 5 C 1S 0.00011 0.00007 0.00000 0.00000 0.00000 49 2S 0.00201 0.00126 -0.00001 0.00010 0.00002 50 2PX -0.00026 0.00028 0.00000 -0.00001 -0.00001 51 2PY 0.00004 0.00002 -0.61351 -0.00545 0.16217 52 2PZ 0.02865 0.03995 0.00002 0.00000 0.00000 53 3S -0.01392 -0.00891 0.00002 -0.00052 -0.00010 54 3PX 0.00098 -0.00252 -0.00001 0.00017 0.00009 55 3PY -0.00063 -0.00036 7.72525 0.02568 0.99078 56 3PZ -0.15529 -0.12915 -0.00018 0.00000 -0.00004 57 4XX 0.00009 -0.00014 0.00000 -0.00001 0.00000 58 4YY 0.00017 0.00004 0.00000 0.00001 0.00000 59 4ZZ -0.00023 0.00011 0.00000 0.00000 0.00000 60 4XY -0.00001 0.00000 0.02270 0.00061 -0.04702 61 4XZ -0.43043 0.21066 -0.00002 0.00000 0.00000 62 4YZ 0.00000 0.00000 -0.00151 0.26475 0.00197 63 6 C 1S -0.00003 0.00000 0.00283 0.00010 -0.01156 64 2S -0.00080 0.00007 -0.24745 0.00470 -0.50220 65 2PX -0.00030 0.00015 -0.02509 -0.00168 0.09016 66 2PY 0.00003 -0.00007 0.09130 -0.00353 0.28394 67 2PZ -0.00997 -0.07998 0.00005 0.01975 0.00017 68 3S 0.00352 0.00150 -1.00670 -0.00235 0.44483 69 3PX 0.00003 -0.00091 0.02037 -0.03409 2.38617 70 3PY -0.00068 -0.00098 -0.17442 0.02229 -1.91065 71 3PZ 0.00224 0.01720 -0.00088 0.10056 0.00079 72 4XX -0.00006 -0.00005 0.02150 -0.00017 0.01878 73 4YY 0.00006 0.00008 -0.02789 0.00042 -0.04630 74 4ZZ -0.00003 0.00000 -0.00618 -0.00004 0.00587 75 4XY 0.00014 0.00013 -0.05789 0.00116 -0.09918 76 4XZ -0.00009 0.02621 -0.00005 0.08837 0.00207 77 4YZ -0.13853 -0.25337 -0.00059 0.14438 0.00114 78 7 C 1S -0.00004 -0.00004 0.03570 -0.00016 0.02774 79 2S -0.00076 -0.00107 0.23385 -0.00472 0.49617 80 2PX 0.00024 0.00040 -0.08325 -0.00044 -0.01204 81 2PY 0.00032 0.00017 0.15587 0.00293 -0.17115 82 2PZ -0.05403 0.04456 0.00002 -0.03014 -0.00041 83 3S 0.00385 0.00361 -5.13319 0.01431 -3.12131 84 3PX 0.00059 -0.00013 -2.65501 -0.03153 1.39630 85 3PY -0.00383 -0.00156 1.31102 -0.02547 2.46047 86 3PZ 0.04978 0.01642 0.00032 -0.11207 -0.00073 87 4XX -0.00004 -0.00003 0.03116 0.00001 0.01904 88 4YY 0.00006 -0.00004 -0.00158 -0.00011 0.00480 89 4ZZ -0.00004 0.00004 -0.02266 0.00005 -0.01491 90 4XY -0.00006 -0.00006 0.13877 0.00114 -0.03474 91 4XZ -0.00721 0.00673 -0.00028 -0.00728 -0.00139 92 4YZ -0.20309 0.04751 0.00081 -0.14909 -0.00124 93 8 H 1S -0.00015 -0.00003 -0.04964 0.00829 -0.60336 94 2S 0.00012 0.00024 -0.00574 0.01265 -0.92240 95 9 N 1S -0.00010 -0.00003 0.00000 0.00001 0.00000 96 2S -0.00193 -0.00043 0.00000 0.00008 0.00001 97 2PX -0.00027 -0.00012 0.00000 -0.00001 0.00000 98 2PY -0.00001 -0.00002 0.09755 -0.00068 0.06537 99 2PZ 0.01875 0.09070 0.00000 0.00000 0.00000 100 3S 0.00536 -0.00003 0.00002 -0.00048 -0.00008 101 3PX 0.00081 -0.00114 0.00001 -0.00014 -0.00002 102 3PY 0.00011 0.00028 -0.79294 0.01775 -1.32057 103 3PZ 0.06848 0.03735 0.00004 0.00000 0.00006 104 4XX -0.00017 0.00033 0.00000 0.00001 0.00000 105 4YY -0.00081 -0.00106 0.00000 0.00001 0.00000 106 4ZZ 0.00009 0.00045 0.00000 0.00002 0.00000 107 4XY 0.00000 0.00000 -0.05136 0.00089 -0.08116 108 4XZ -0.18466 -0.45401 -0.00004 0.00000 -0.00004 109 4YZ 0.00000 0.00000 0.00233 -0.12295 0.00307 110 10 H 1S -0.00047 -0.00053 -0.19083 0.00417 -0.31773 111 2S -0.00068 -0.00042 -0.20766 0.00397 -0.31755 112 11 H 1S -0.00052 -0.00065 0.19083 -0.00414 0.31773 113 2S -0.00073 -0.00054 0.20766 -0.00394 0.31755 114 12 H 1S -0.00021 -0.00012 0.04964 -0.00823 0.60338 115 2S 0.00004 0.00014 0.00573 -0.01256 0.92243 116 13 H 1S -0.00003 -0.00004 0.40930 0.00793 -0.44622 117 2S 0.00146 0.00038 0.37302 0.01260 -0.79054 118 14 N 1S -0.00008 -0.00010 0.00000 0.00000 0.00000 119 2S -0.00140 -0.00145 0.00000 -0.00005 0.00000 120 2PX 0.00111 0.00053 0.00000 0.00000 0.00000 121 2PY -0.00001 -0.00001 0.05732 -0.00135 0.09912 122 2PZ -0.16545 0.02167 -0.00001 0.00000 0.00000 123 3S 0.00361 0.00509 0.00000 0.00032 0.00002 124 3PX -0.00528 -0.00392 -0.00001 0.00008 0.00003 125 3PY 0.00023 0.00011 -2.19462 0.00601 -0.91416 126 3PZ 0.46344 -0.03968 0.00007 0.00000 0.00003 127 4XX -0.00067 -0.00028 0.00000 -0.00002 0.00000 128 4YY 0.00002 -0.00035 0.00000 0.00004 0.00000 129 4ZZ 0.00003 0.00009 0.00000 -0.00002 0.00000 130 4XY 0.00001 -0.00001 0.06613 0.00086 -0.01298 131 4XZ 0.49598 -0.24439 0.00001 0.00000 0.00000 132 4YZ 0.00000 0.00000 -0.00277 0.52266 0.00886 133 15 O 1S -0.00001 -0.00002 0.00930 0.00020 -0.00384 134 2S -0.00010 -0.00035 0.35844 0.00426 -0.06171 135 2PX -0.00018 0.00005 -0.16880 -0.00011 -0.07142 136 2PY 0.00023 0.00006 -0.28151 -0.00202 0.03066 137 2PZ 0.03423 0.00490 0.00043 -0.09355 -0.00170 138 3S 0.00088 0.00089 0.18912 -0.01207 0.53659 139 3PX 0.00112 0.00027 0.10809 0.00208 -0.00591 140 3PY -0.00116 -0.00048 0.23377 0.00570 -0.21777 141 3PZ -0.26494 0.05643 0.00074 -0.07139 -0.00096 142 4XX 0.00018 -0.00020 0.14558 0.00064 0.04224 143 4YY -0.00038 -0.00018 0.19019 0.00159 -0.01087 144 4ZZ 0.00014 0.00011 -0.06370 0.00087 -0.06487 145 4XY 0.00025 0.00004 0.05363 0.00023 -0.00265 146 4XZ 0.04622 -0.02399 0.00111 -0.22167 -0.00391 147 4YZ -0.18794 0.08609 0.00106 -0.21841 -0.00386 148 16 O 1S -0.00001 -0.00002 -0.00930 -0.00019 0.00384 149 2S -0.00010 -0.00031 -0.35844 -0.00411 0.06174 150 2PX -0.00018 0.00003 0.16880 0.00008 0.07142 151 2PY -0.00018 -0.00003 -0.28151 -0.00201 0.03066 152 2PZ 0.03423 0.00490 -0.00041 0.09355 0.00170 153 3S 0.00106 0.00091 -0.18911 0.01157 -0.53669 154 3PX 0.00108 0.00029 -0.10809 -0.00198 0.00593 155 3PY 0.00114 0.00046 0.23378 0.00554 -0.21781 156 3PZ -0.26494 0.05643 -0.00075 0.07139 0.00097 157 4XX 0.00018 -0.00019 -0.14558 -0.00061 -0.04224 158 4YY -0.00035 -0.00016 -0.19019 -0.00159 0.01087 159 4ZZ 0.00011 0.00011 0.06370 -0.00078 0.06488 160 4XY -0.00025 -0.00004 0.05363 0.00023 -0.00265 161 4XZ 0.04622 -0.02399 -0.00110 0.22167 0.00391 162 4YZ 0.18794 -0.08608 0.00110 -0.21841 -0.00386 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.41688 1.43218 1.43918 1.45400 1.48899 1 1 C 1S -0.02027 0.00009 0.01346 -0.00032 0.00005 2 2S -0.34584 0.00198 0.30746 -0.00649 0.00102 3 2PX -0.25913 0.00082 0.12206 -0.00024 0.00010 4 2PY 0.05383 0.00051 0.10249 -0.00175 0.00030 5 2PZ 0.00002 0.06700 -0.00025 0.08188 -0.09865 6 3S 1.36691 0.00145 0.61153 0.03312 -0.00468 7 3PX 1.22166 0.00410 0.97285 0.00815 -0.00127 8 3PY 1.41224 -0.00262 -0.33563 0.02548 -0.00393 9 3PZ 0.00021 0.04292 -0.00017 0.07694 0.05067 10 4XX -0.12429 0.00018 -0.00142 0.00001 -0.00008 11 4YY -0.01610 0.00008 0.00584 -0.00043 0.00008 12 4ZZ 0.14494 -0.00023 0.00064 0.00025 0.00003 13 4XY -0.02644 -0.00008 -0.02165 0.00038 -0.00011 14 4XZ -0.00032 -0.42347 0.00223 -0.02471 0.28453 15 4YZ -0.00015 -0.10600 0.00030 -0.25842 0.30968 16 2 C 1S -0.02207 -0.00006 -0.01191 0.00034 -0.00006 17 2S -0.38230 -0.00201 -0.38473 0.00657 -0.00101 18 2PX 0.08137 0.00004 -0.00244 -0.00063 0.00012 19 2PY 0.05625 -0.00077 -0.13656 0.00148 -0.00022 20 2PZ 0.00008 0.07957 -0.00045 -0.05509 -0.13147 21 3S 1.90080 -0.00150 -0.26555 -0.03851 0.00619 22 3PX -0.56008 0.00796 1.54738 0.00697 -0.00062 23 3PY 2.11536 0.00047 0.29290 -0.02654 0.00407 24 3PZ -0.00023 0.00849 0.00023 -0.06052 0.05214 25 4XX -0.13448 0.00008 0.02108 0.00004 0.00002 26 4YY -0.00098 -0.00055 -0.10864 0.00020 0.00001 27 4ZZ 0.14198 0.00046 0.08833 -0.00015 -0.00004 28 4XY 0.03061 0.00014 0.02582 0.00020 -0.00008 29 4XZ 0.00022 0.42777 -0.00231 0.16352 -0.26104 30 4YZ -0.00018 -0.12909 0.00072 0.20144 0.39334 31 3 C 1S 0.02592 -0.00007 -0.01162 0.00000 0.00000 32 2S 0.50428 -0.00167 -0.27441 0.00001 0.00000 33 2PX 0.22155 0.00155 0.30636 0.00002 0.00000 34 2PY 0.00001 0.00003 0.00000 0.00076 -0.00010 35 2PZ -0.00001 -0.03292 0.00024 0.00000 0.00000 36 3S -1.50459 0.01871 3.36166 0.00010 0.00001 37 3PX -3.87911 -0.01407 -3.06871 -0.00035 0.00002 38 3PY -0.00006 -0.00023 -0.00001 0.01616 -0.00231 39 3PZ -0.00063 -0.04519 -0.00027 0.00000 0.00000 40 4XX 0.01047 0.00024 0.04842 0.00000 0.00000 41 4YY -0.03563 0.00013 0.01802 0.00001 0.00000 42 4ZZ 0.08100 -0.00021 -0.02936 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00061 -0.00008 44 4XZ -0.00014 0.04343 -0.00065 0.00000 0.00000 45 4YZ -0.00001 0.00000 0.00000 0.37414 -0.05233 46 4 H 1S 0.31304 -0.00097 -0.14483 -0.00322 0.00042 47 2S 0.66578 -0.00056 -0.03664 -0.00614 0.00083 48 5 C 1S 0.04589 0.00008 0.01916 0.00001 0.00000 49 2S 0.88456 0.00243 0.54917 0.00011 -0.00003 50 2PX -0.43653 0.00231 0.38321 -0.00002 0.00001 51 2PY -0.00001 -0.00001 0.00000 -0.00014 -0.00010 52 2PZ -0.00013 -0.04797 0.00031 0.00000 0.00000 53 3S -3.44253 -0.02113 -4.21877 -0.00052 0.00010 54 3PX 5.31781 -0.02345 -3.86051 0.00032 -0.00008 55 3PY 0.00000 0.00002 0.00002 -0.02508 0.00434 56 3PZ 0.00121 0.01070 -0.00064 0.00000 0.00000 57 4XX 0.04100 -0.00063 -0.11846 0.00000 0.00000 58 4YY -0.05345 -0.00001 -0.01116 -0.00002 0.00000 59 4ZZ 0.06576 0.00058 0.12659 0.00002 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00055 -0.00005 61 4XZ 0.00023 0.01757 -0.00031 0.00000 0.00000 62 4YZ 0.00001 0.00000 0.00000 -0.34785 -0.16322 63 6 C 1S -0.02027 0.00009 0.01346 0.00032 -0.00005 64 2S -0.34582 0.00200 0.30746 0.00647 -0.00102 65 2PX -0.25914 0.00081 0.12206 0.00021 -0.00009 66 2PY -0.05384 -0.00053 -0.10249 -0.00177 0.00030 67 2PZ 0.00003 0.06700 -0.00025 -0.08188 0.09865 68 3S 1.36687 0.00159 0.61150 -0.03297 0.00468 69 3PX 1.22156 0.00385 0.97282 -0.00788 0.00123 70 3PY -1.41216 0.00275 0.33564 0.02535 -0.00390 71 3PZ 0.00025 0.04292 -0.00018 -0.07694 -0.05067 72 4XX -0.12429 0.00018 -0.00142 -0.00003 0.00008 73 4YY -0.01610 0.00009 0.00584 0.00040 -0.00006 74 4ZZ 0.14494 -0.00023 0.00064 -0.00021 -0.00005 75 4XY 0.02644 0.00007 0.02165 0.00039 -0.00012 76 4XZ -0.00035 -0.42347 0.00221 0.02471 -0.28453 77 4YZ 0.00019 0.10600 -0.00030 -0.25842 0.30968 78 7 C 1S -0.02207 -0.00006 -0.01191 -0.00034 0.00006 79 2S -0.38232 -0.00203 -0.38473 -0.00667 0.00102 80 2PX 0.08137 0.00004 -0.00244 0.00063 -0.00012 81 2PY -0.05624 0.00078 0.13656 0.00149 -0.00021 82 2PZ 0.00009 0.07957 -0.00046 0.05509 0.13147 83 3S 1.90091 -0.00135 -0.26554 0.03889 -0.00628 84 3PX -0.56016 0.00782 1.54733 -0.00691 0.00060 85 3PY -2.11546 -0.00064 -0.29291 -0.02696 0.00414 86 3PZ -0.00014 0.00849 0.00024 0.06052 -0.05214 87 4XX -0.13448 0.00008 0.02108 -0.00006 -0.00001 88 4YY -0.00098 -0.00055 -0.10864 -0.00020 0.00002 89 4ZZ 0.14198 0.00045 0.08833 0.00017 0.00001 90 4XY -0.03061 -0.00012 -0.02582 0.00018 -0.00007 91 4XZ 0.00026 0.42777 -0.00229 -0.16352 0.26104 92 4YZ 0.00019 0.12909 -0.00071 0.20144 0.39334 93 8 H 1S 0.35965 0.00001 0.03681 0.00338 -0.00053 94 2S 0.59602 -0.00022 0.02045 0.00657 -0.00107 95 9 N 1S 0.03883 0.00032 0.06452 0.00001 0.00000 96 2S 0.29480 0.00497 0.98759 0.00006 0.00000 97 2PX -0.11733 0.00023 0.04113 -0.00001 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00075 -0.00016 99 2PZ 0.00008 0.04860 -0.00018 0.00000 0.00000 100 3S -2.64869 -0.02229 -4.50866 -0.00035 0.00001 101 3PX -0.61517 -0.00709 -1.40297 -0.00008 0.00000 102 3PY 0.00002 0.00009 0.00000 -0.00550 0.00090 103 3PZ -0.00107 -0.03800 -0.00140 0.00000 0.00000 104 4XX 0.01111 0.00081 0.14256 0.00000 0.00000 105 4YY 0.06115 0.00098 0.21798 0.00003 0.00000 106 4ZZ 0.08456 0.00014 0.01843 -0.00001 0.00000 107 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00006 108 4XZ -0.00001 -0.10356 0.00084 0.00000 0.00000 109 4YZ -0.00002 0.00000 -0.00003 0.24009 -0.05121 110 10 H 1S 0.09240 0.00062 0.13294 -0.00076 0.00008 111 2S 0.07818 0.00080 0.16021 -0.00084 0.00023 112 11 H 1S 0.09239 0.00058 0.13294 0.00079 -0.00008 113 2S 0.07816 0.00076 0.16021 0.00087 -0.00023 114 12 H 1S 0.35963 -0.00005 0.03680 -0.00332 0.00052 115 2S 0.59598 -0.00031 0.02044 -0.00648 0.00105 116 13 H 1S 0.31306 -0.00092 -0.14482 0.00326 -0.00042 117 2S 0.66581 -0.00049 -0.03663 0.00625 -0.00085 118 14 N 1S 0.04114 -0.00039 -0.06871 0.00000 0.00000 119 2S 0.18927 -0.00467 -0.84454 -0.00002 0.00000 120 2PX -0.05994 0.00070 0.10589 -0.00001 0.00000 121 2PY 0.00000 0.00000 0.00000 -0.00091 0.00002 122 2PZ 0.00016 0.03132 -0.00012 0.00000 0.00000 123 3S -0.83017 0.02750 5.18737 0.00023 -0.00004 124 3PX 2.18457 -0.01130 -1.76623 0.00017 -0.00004 125 3PY 0.00001 0.00003 0.00001 0.01293 -0.00039 126 3PZ -0.00056 -0.07009 -0.00024 0.00000 0.00000 127 4XX 0.01403 -0.00144 -0.26883 -0.00001 0.00000 128 4YY 0.13457 -0.00074 -0.11749 0.00003 0.00000 129 4ZZ 0.02516 0.00074 0.14728 -0.00001 -0.00001 130 4XY 0.00000 0.00000 0.00000 0.00033 0.00009 131 4XZ -0.00019 0.08779 -0.00040 0.00000 0.00000 132 4YZ -0.00008 0.00000 -0.00004 0.31050 0.08901 133 15 O 1S 0.04118 0.00001 0.00862 0.00003 0.00003 134 2S 0.64997 0.00018 0.15203 0.00019 0.00049 135 2PX -0.10185 -0.00007 -0.03620 0.00085 -0.00017 136 2PY -0.03637 0.00013 0.02265 0.00011 -0.00014 137 2PZ 0.00002 -0.00705 0.00009 -0.07421 -0.01949 138 3S -2.03603 -0.00172 -0.69355 -0.00622 -0.00091 139 3PX 0.28460 0.00162 0.35915 0.00004 0.00043 140 3PY 0.68252 0.00009 0.14110 0.00216 0.00030 141 3PZ 0.00000 0.01203 -0.00008 -0.01920 -0.00668 142 4XX 0.15241 -0.00028 -0.02788 -0.00095 0.00027 143 4YY 0.20332 -0.00072 -0.09771 -0.00010 0.00018 144 4ZZ 0.14768 0.00119 0.24902 0.00106 -0.00006 145 4XY 0.02207 0.00047 0.09196 -0.00009 0.00000 146 4XZ 0.00013 0.01904 -0.00016 -0.16070 -0.04722 147 4YZ 0.00006 -0.02841 0.00036 -0.15818 -0.05390 148 16 O 1S 0.04118 0.00001 0.00862 -0.00002 -0.00003 149 2S 0.64997 0.00016 0.15203 -0.00002 -0.00052 150 2PX -0.10185 -0.00007 -0.03620 -0.00088 0.00018 151 2PY 0.03637 -0.00014 -0.02266 0.00012 -0.00014 152 2PZ -0.00001 -0.00705 0.00006 0.07421 0.01949 153 3S -2.03601 -0.00165 -0.69354 0.00565 0.00103 154 3PX 0.28460 0.00161 0.35915 0.00006 -0.00045 155 3PY -0.68251 -0.00007 -0.14110 0.00197 0.00034 156 3PZ 0.00004 0.01203 -0.00006 0.01920 0.00668 157 4XX 0.15241 -0.00028 -0.02788 0.00098 -0.00028 158 4YY 0.20332 -0.00073 -0.09771 0.00012 -0.00019 159 4ZZ 0.14768 0.00118 0.24902 -0.00097 0.00005 160 4XY -0.02207 -0.00047 -0.09196 -0.00009 0.00001 161 4XZ 0.00007 0.01904 -0.00019 0.16070 0.04722 162 4YZ -0.00001 0.02841 -0.00028 -0.15818 -0.05390 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.55062 1.59816 1.63570 1.70956 1.72971 1 1 C 1S 0.00227 -0.05190 0.00237 0.01788 0.00001 2 2S -0.07554 -0.59070 0.02207 0.25800 0.00012 3 2PX 0.00423 -0.19377 0.01090 -0.09466 0.00002 4 2PY -0.04161 0.01449 -0.00376 0.09925 0.00000 5 2PZ 0.00000 -0.00417 -0.06333 -0.00048 -0.01760 6 3S -0.02787 6.36550 -0.30079 -1.80264 -0.00155 7 3PX -0.46859 -1.30302 0.07141 0.96126 -0.00064 8 3PY -1.39770 3.04361 -0.12938 -1.61774 -0.00091 9 3PZ -0.00008 0.00426 0.08135 0.00100 0.03465 10 4XX 0.06897 -0.05592 0.00286 0.11390 0.00000 11 4YY -0.07093 -0.02842 0.00207 -0.14057 0.00002 12 4ZZ 0.00929 0.08811 -0.00531 0.00126 -0.00006 13 4XY -0.00906 -0.02693 0.00077 0.07295 -0.00005 14 4XZ -0.00007 -0.00349 -0.06531 -0.00058 0.11762 15 4YZ 0.00003 0.01224 0.20761 0.00194 -0.06028 16 2 C 1S 0.00992 0.02612 -0.00077 -0.02681 -0.00001 17 2S 0.12961 0.70355 -0.03043 -0.18116 -0.00028 18 2PX -0.36849 -0.07014 0.00118 0.20399 -0.00001 19 2PY -0.02248 0.17464 -0.01022 0.18107 -0.00009 20 2PZ -0.00001 0.00209 0.03494 0.00040 0.03115 21 3S -0.17131 -2.29215 0.03225 4.57317 0.00154 22 3PX 1.68994 0.39182 -0.03638 1.65579 -0.00061 23 3PY -0.31303 -2.17843 0.07314 2.17294 0.00097 24 3PZ 0.00021 -0.00093 -0.02035 -0.00013 -0.26973 25 4XX 0.07219 0.00884 -0.00112 0.16129 0.00005 26 4YY -0.07486 0.02186 0.00000 -0.18750 0.00002 27 4ZZ 0.00914 -0.02398 0.00050 0.06352 -0.00011 28 4XY 0.03751 0.03048 -0.00138 -0.04252 0.00008 29 4XZ 0.00012 -0.00095 -0.00529 0.00007 -0.06731 30 4YZ -0.00004 -0.00211 -0.02931 -0.00023 -0.31629 31 3 C 1S -0.00821 0.00000 0.00000 0.00000 -0.00001 32 2S -0.09817 0.00000 -0.00004 0.00000 -0.00020 33 2PX -0.37485 0.00000 0.00001 0.00000 -0.00001 34 2PY 0.00000 -0.39126 0.02144 0.00372 0.00001 35 2PZ -0.00012 0.00001 0.00000 0.00000 0.01892 36 3S -0.72726 0.00000 0.00023 -0.00001 0.00163 37 3PX 5.04786 0.00000 -0.00019 0.00000 0.00106 38 3PY -0.00003 7.59610 -0.37862 -2.63507 0.00010 39 3PZ 0.00120 -0.00018 0.00001 0.00007 0.07236 40 4XX -0.08814 0.00000 -0.00001 0.00000 -0.00005 41 4YY -0.00075 0.00000 0.00001 0.00000 0.00007 42 4ZZ 0.08244 0.00000 -0.00001 0.00000 -0.00003 43 4XY 0.00000 0.07214 -0.00545 0.14924 -0.00002 44 4XZ -0.00008 0.00003 0.00000 -0.00001 0.04992 45 4YZ -0.00001 -0.00626 -0.06694 0.00006 0.00000 46 4 H 1S -0.24587 -0.26371 0.01400 -0.08645 0.00006 47 2S -0.35295 -0.43843 0.01868 0.14551 0.00033 48 5 C 1S 0.00813 0.00000 0.00000 0.00000 0.00001 49 2S 0.33936 0.00000 0.00001 0.00000 0.00020 50 2PX 0.05912 0.00000 0.00000 0.00000 0.00009 51 2PY 0.00000 -0.00015 0.00491 -0.37937 0.00003 52 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00976 53 3S -1.17025 0.00000 -0.00010 0.00000 -0.00186 54 3PX -1.54452 0.00000 0.00006 0.00000 0.00083 55 3PY 0.00001 -1.18093 -0.04774 7.46167 -0.00044 56 3PZ -0.00004 0.00003 0.00000 -0.00013 0.64117 57 4XX -0.07899 0.00000 0.00000 0.00000 -0.00007 58 4YY 0.01210 0.00000 0.00000 0.00000 0.00008 59 4ZZ 0.06573 0.00000 0.00000 0.00000 -0.00007 60 4XY 0.00000 0.02923 0.00055 -0.23889 0.00003 61 4XZ 0.00015 0.00000 0.00000 0.00002 0.34846 62 4YZ 0.00001 0.00704 0.11083 0.00095 0.00000 63 6 C 1S 0.00227 0.05190 -0.00237 -0.01788 0.00001 64 2S -0.07555 0.59070 -0.02206 -0.25800 0.00014 65 2PX 0.00422 0.19377 -0.01091 0.09466 0.00000 66 2PY 0.04161 0.01449 -0.00376 0.09925 -0.00002 67 2PZ 0.00001 0.00416 0.06333 0.00048 -0.01760 68 3S -0.02783 -6.36548 0.30077 1.80264 -0.00166 69 3PX -0.46861 1.30302 -0.07122 -0.96125 -0.00051 70 3PY 1.39768 3.04361 -0.12940 -1.61774 0.00107 71 3PZ -0.00013 -0.00433 -0.08134 -0.00095 0.03466 72 4XX 0.06897 0.05592 -0.00286 -0.11390 0.00003 73 4YY -0.07093 0.02842 -0.00206 0.14057 -0.00002 74 4ZZ 0.00929 -0.08811 0.00530 -0.00126 -0.00006 75 4XY 0.00906 -0.02693 0.00078 0.07295 0.00003 76 4XZ -0.00007 0.00348 0.06531 0.00060 0.11762 77 4YZ 0.00000 0.01221 0.20761 0.00195 0.06028 78 7 C 1S 0.00992 -0.02612 0.00077 0.02681 -0.00002 79 2S 0.12961 -0.70355 0.03041 0.18117 -0.00029 80 2PX -0.36849 0.07013 -0.00116 -0.20400 0.00002 81 2PY 0.02248 0.17464 -0.01021 0.18106 0.00006 82 2PZ -0.00001 -0.00210 -0.03494 -0.00040 0.03115 83 3S -0.17133 2.29213 -0.03226 -4.57318 0.00204 84 3PX 1.68992 -0.39181 0.03639 -1.65580 -0.00039 85 3PY 0.31305 -2.17843 0.07302 2.17294 -0.00119 86 3PZ 0.00018 0.00101 0.02035 0.00003 -0.26973 87 4XX 0.07219 -0.00883 0.00112 -0.16129 0.00009 88 4YY -0.07486 -0.02186 0.00000 0.18750 0.00001 89 4ZZ 0.00914 0.02398 -0.00050 -0.06351 -0.00012 90 4XY -0.03751 0.03048 -0.00138 -0.04252 -0.00007 91 4XZ 0.00013 0.00096 0.00529 -0.00008 -0.06731 92 4YZ 0.00005 -0.00210 -0.02931 -0.00019 0.31629 93 8 H 1S -0.27559 -0.01513 0.00390 -0.02034 -0.00007 94 2S -0.49067 0.31523 -0.01035 -0.17368 -0.00029 95 9 N 1S -0.07083 0.00000 0.00000 0.00000 0.00000 96 2S -0.89899 0.00000 0.00005 0.00000 0.00005 97 2PX -0.00466 0.00000 0.00000 0.00000 0.00003 98 2PY 0.00000 0.30906 -0.01628 -0.04201 0.00000 99 2PZ 0.00001 -0.00001 0.00000 0.00000 0.01628 100 3S 4.94265 0.00000 -0.00025 0.00001 0.00022 101 3PX 1.76211 0.00001 -0.00008 0.00000 0.00009 102 3PY 0.00001 -3.09828 0.15576 0.93639 -0.00004 103 3PZ 0.00111 0.00013 -0.00001 -0.00005 -0.04049 104 4XX -0.17788 0.00000 0.00000 0.00000 0.00005 105 4YY -0.21633 0.00000 0.00010 0.00000 -0.00011 106 4ZZ 0.06453 0.00000 -0.00008 0.00000 0.00004 107 4XY 0.00000 -0.28113 0.01870 0.00028 0.00000 108 4XZ 0.00008 -0.00001 0.00000 0.00000 -0.06654 109 4YZ 0.00003 0.04713 0.93753 0.01014 0.00000 110 10 H 1S -0.10435 -0.58545 0.02818 0.22434 -0.00002 111 2S 0.00216 -0.71385 0.03684 0.23194 0.00003 112 11 H 1S -0.10436 0.58545 -0.02817 -0.22434 0.00001 113 2S 0.00216 0.71386 -0.03681 -0.23194 0.00005 114 12 H 1S -0.27559 0.01513 -0.00387 0.02034 -0.00006 115 2S -0.49067 -0.31523 0.01039 0.17369 -0.00031 116 13 H 1S -0.24587 0.26371 -0.01398 0.08646 0.00004 117 2S -0.35295 0.43843 -0.01864 -0.14550 0.00034 118 14 N 1S -0.02921 0.00000 0.00000 0.00000 0.00000 119 2S -0.31657 0.00000 0.00000 0.00001 0.00002 120 2PX -0.23342 0.00000 0.00000 0.00000 0.00010 121 2PY 0.00000 0.08722 -0.01006 0.41816 -0.00002 122 2PZ 0.00010 0.00000 0.00000 -0.00001 0.07434 123 3S 4.25150 0.00000 -0.00001 -0.00001 -0.00019 124 3PX 1.10036 0.00000 0.00000 -0.00001 0.00023 125 3PY 0.00001 -0.79908 0.12030 -6.08001 0.00036 126 3PZ -0.00084 0.00003 0.00000 0.00017 -0.45041 127 4XX -0.14832 0.00000 0.00000 0.00000 -0.00009 128 4YY 0.03691 0.00000 0.00000 0.00000 0.00007 129 4ZZ 0.07552 0.00000 0.00000 0.00000 0.00004 130 4XY 0.00000 0.03070 -0.00232 -0.01160 0.00001 131 4XZ -0.00023 0.00000 0.00000 0.00003 0.30001 132 4YZ -0.00001 -0.00128 -0.01536 0.00058 0.00000 133 15 O 1S 0.04363 -0.02149 0.00173 -0.05288 0.00001 134 2S 0.77523 -0.39316 0.02990 -0.87795 -0.00003 135 2PX -0.14121 0.06599 -0.00192 -0.05380 0.00005 136 2PY -0.03054 0.10182 -0.00668 0.11420 0.00003 137 2PZ 0.00007 0.00063 0.00971 -0.00023 -0.02656 138 3S -2.68796 1.20876 -0.11757 4.54710 -0.00030 139 3PX 0.48684 -0.36187 0.02880 -0.93401 0.00001 140 3PY 0.95304 -0.36462 0.03565 -1.37696 0.00008 141 3PZ -0.00017 -0.00029 -0.00791 0.00092 0.10025 142 4XX 0.09989 -0.27843 0.01720 -0.09818 0.00008 143 4YY 0.17393 -0.09935 0.00635 -0.14161 -0.00032 144 4ZZ 0.26544 0.08189 -0.00193 -0.31916 0.00028 145 4XY 0.07168 -0.01845 0.00213 -0.17374 0.00026 146 4XZ 0.00010 0.00104 0.01121 0.00032 0.44308 147 4YZ 0.00016 0.00123 0.01824 -0.00055 -0.24929 148 16 O 1S 0.04363 0.02149 -0.00173 0.05288 0.00000 149 2S 0.77522 0.39317 -0.02990 0.87794 -0.00014 150 2PX -0.14121 -0.06599 0.00192 0.05380 0.00004 151 2PY 0.03054 0.10182 -0.00668 0.11420 -0.00005 152 2PZ 0.00005 -0.00064 -0.00971 0.00022 -0.02656 153 3S -2.68794 -1.20877 0.11757 -4.54708 0.00026 154 3PX 0.48684 0.36187 -0.02880 0.93399 -0.00010 155 3PY -0.95304 -0.36462 0.03566 -1.37695 0.00010 156 3PZ -0.00009 0.00032 0.00791 -0.00079 0.10025 157 4XX 0.09989 0.27843 -0.01720 0.09818 0.00008 158 4YY 0.17393 0.09935 -0.00635 0.14161 -0.00030 159 4ZZ 0.26543 -0.08189 0.00193 0.31916 0.00020 160 4XY -0.07168 -0.01845 0.00213 -0.17374 -0.00020 161 4XZ 0.00010 -0.00103 -0.01121 -0.00024 0.44308 162 4YZ -0.00014 0.00122 0.01824 -0.00049 0.24929 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.74381 1.77078 1.77481 1.82586 1.83957 1 1 C 1S -0.01187 0.02034 0.01750 0.00001 -0.05594 2 2S -0.35757 0.13853 0.48515 -0.00034 -0.69038 3 2PX -0.10228 0.16208 0.08944 -0.00002 -0.13338 4 2PY 0.01508 -0.12125 0.06457 -0.00022 -0.02771 5 2PZ -0.00002 0.00000 0.00004 0.00653 -0.00005 6 3S 2.48746 -1.97626 -2.00708 0.00006 7.62067 7 3PX 0.72803 0.73323 -1.09694 0.00198 2.97412 8 3PY 1.60427 -1.19375 -1.19468 -0.00046 3.56114 9 3PZ 0.00007 0.00019 -0.00050 -0.01401 0.00073 10 4XX -0.03030 -0.17923 -0.14561 -0.00040 -0.06366 11 4YY -0.06486 0.22847 -0.03335 0.00033 0.24766 12 4ZZ 0.16686 -0.06979 0.26866 -0.00002 -0.10177 13 4XY -0.02414 -0.15983 0.17970 -0.00039 0.25262 14 4XZ -0.00002 -0.00005 0.00001 0.01266 -0.00009 15 4YZ -0.00003 0.00015 -0.00032 0.01234 0.00038 16 2 C 1S 0.03271 -0.02037 -0.00291 -0.00001 0.04100 17 2S 0.41886 -0.15676 0.15368 0.00030 0.78765 18 2PX -0.08602 -0.01237 -0.00424 -0.00015 -0.11392 19 2PY 0.05166 -0.00436 0.02708 0.00019 0.00328 20 2PZ 0.00000 0.00008 -0.00001 -0.02232 -0.00001 21 3S -2.96114 2.86031 1.26889 0.00339 -7.26615 22 3PX 0.34402 1.16382 -0.48668 0.00311 3.02700 23 3PY -1.41446 1.78941 0.30680 0.00232 -3.49203 24 3PZ 0.00002 0.00005 -0.00004 0.03346 0.00054 25 4XX -0.01454 -0.16338 -0.14357 -0.00003 -0.04019 26 4YY -0.16177 0.15049 0.03489 0.00004 -0.00991 27 4ZZ 0.15765 0.03533 0.22278 0.00005 -0.01689 28 4XY 0.17916 0.14497 -0.22735 0.00040 -0.05460 29 4XZ -0.00003 -0.00007 -0.00017 0.01244 0.00012 30 4YZ -0.00008 0.00002 -0.00014 -0.00679 0.00012 31 3 C 1S 0.03523 0.00000 -0.00401 0.00000 0.02628 32 2S 0.45543 -0.00001 0.19092 0.00006 0.51296 33 2PX -0.05306 0.00000 0.00146 0.00002 0.24458 34 2PY 0.00000 0.30451 0.00002 0.00051 -0.00003 35 2PZ -0.00004 -0.00001 0.00000 0.00000 0.00005 36 3S -3.51449 -0.00003 0.60961 -0.00055 -5.01110 37 3PX -1.29917 -0.00014 2.24258 -0.00061 -6.17529 38 3PY 0.00001 -3.16230 -0.00019 -0.00336 -0.00046 39 3PZ -0.00004 0.00006 0.00129 0.00000 -0.00187 40 4XX -0.00613 0.00000 0.01474 0.00004 0.48758 41 4YY -0.08224 0.00002 -0.31680 -0.00002 -0.27255 42 4ZZ 0.11981 -0.00002 0.40096 -0.00003 -0.36462 43 4XY 0.00000 -0.37180 -0.00002 -0.00069 0.00006 44 4XZ -0.00007 0.00000 -0.00042 0.00000 0.00036 45 4YZ 0.00001 0.00001 0.00002 0.00484 0.00000 46 4 H 1S 0.23194 -0.00062 -0.16797 -0.00003 -0.34637 47 2S -0.32072 0.22263 0.16284 0.00029 -0.99695 48 5 C 1S -0.02890 0.00000 0.00906 0.00000 -0.04256 49 2S -0.15152 -0.00001 0.17205 -0.00006 -0.41011 50 2PX 0.23954 0.00000 -0.07841 0.00001 0.06549 51 2PY 0.00000 0.01081 0.00000 0.00012 -0.00011 52 2PZ 0.00006 0.00000 0.00003 0.00000 -0.00004 53 3S 4.00897 0.00006 -1.18297 0.00062 5.46306 54 3PX -0.94199 0.00000 0.03666 -0.00047 -4.76830 55 3PY -0.00006 4.41959 0.00027 0.00930 0.00077 56 3PZ -0.00010 -0.00013 0.00002 0.00000 -0.00089 57 4XX -0.39080 -0.00001 0.18902 -0.00001 -0.11621 58 4YY 0.19884 0.00002 -0.32051 0.00000 -0.00824 59 4ZZ 0.30898 -0.00001 0.20886 0.00002 0.17878 60 4XY 0.00000 0.15864 0.00001 0.00026 -0.00006 61 4XZ -0.00007 -0.00002 -0.00009 0.00000 0.00007 62 4YZ 0.00000 0.00014 0.00002 -0.00613 0.00000 63 6 C 1S -0.01187 -0.02034 0.01750 -0.00002 -0.05595 64 2S -0.35756 -0.13859 0.48513 0.00020 -0.69066 65 2PX -0.10228 -0.16209 0.08942 0.00000 -0.13344 66 2PY -0.01508 -0.12125 -0.06459 -0.00021 0.02777 67 2PZ -0.00002 0.00000 0.00005 -0.00653 -0.00005 68 3S 2.48744 1.97650 -2.00684 0.00144 7.62185 69 3PX 0.72805 -0.73309 -1.09703 -0.00142 2.97419 70 3PY -1.60425 -1.19389 1.19454 -0.00122 -3.56196 71 3PZ 0.00012 -0.00015 -0.00054 0.01401 0.00085 72 4XX -0.03029 0.17925 -0.14559 0.00038 -0.06375 73 4YY -0.06487 -0.22847 -0.03338 -0.00028 0.24769 74 4ZZ 0.16686 0.06975 0.26867 0.00000 -0.10174 75 4XY 0.02414 -0.15980 -0.17972 -0.00043 -0.25252 76 4XZ -0.00002 0.00005 0.00002 -0.01266 -0.00008 77 4YZ 0.00004 0.00016 0.00034 0.01234 -0.00040 78 7 C 1S 0.03271 0.02037 -0.00291 0.00002 0.04102 79 2S 0.41886 0.15674 0.15370 -0.00014 0.78785 80 2PX -0.08601 0.01237 -0.00424 0.00014 -0.11406 81 2PY -0.05167 -0.00436 -0.02708 0.00018 -0.00329 82 2PZ 0.00000 -0.00008 -0.00001 0.02232 -0.00001 83 3S -2.96107 -2.86046 1.26855 -0.00486 -7.26779 84 3PX 0.34404 -1.16377 -0.48682 -0.00256 3.02689 85 3PY 1.41443 1.78944 -0.30658 0.00306 3.49272 86 3PZ -0.00002 -0.00010 -0.00002 -0.03346 0.00039 87 4XX -0.01453 0.16340 -0.14355 0.00002 -0.04014 88 4YY -0.16177 -0.15049 0.03487 -0.00004 -0.00991 89 4ZZ 0.15765 -0.03536 0.22277 -0.00005 -0.01693 90 4XY -0.17916 0.14495 0.22736 0.00041 0.05450 91 4XZ -0.00003 0.00007 -0.00018 -0.01244 0.00012 92 4YZ 0.00009 0.00000 0.00015 -0.00679 -0.00011 93 8 H 1S 0.20251 0.00286 -0.23862 0.00022 -0.00793 94 2S 0.41518 -0.08539 -0.35746 0.00020 1.04632 95 9 N 1S -0.00075 0.00000 -0.00688 0.00000 0.03534 96 2S -0.15662 0.00001 -0.20651 0.00001 0.02897 97 2PX -0.04257 0.00000 -0.00004 -0.00003 -0.33619 98 2PY 0.00000 -0.12266 -0.00001 -0.00008 -0.00002 99 2PZ -0.00001 0.00000 0.00003 0.00000 -0.00016 100 3S 0.20983 -0.00009 1.44490 -0.00026 -2.76837 101 3PX 0.22952 -0.00004 0.63885 -0.00007 -0.75070 102 3PY 0.00000 0.81082 0.00005 0.00021 0.00027 103 3PZ -0.00013 -0.00002 -0.00035 0.00000 -0.00023 104 4XX -0.06176 0.00000 -0.03634 0.00002 0.24249 105 4YY -0.06606 0.00001 -0.20429 0.00000 0.00659 106 4ZZ 0.11586 -0.00001 0.20896 -0.00002 -0.28806 107 4XY 0.00000 0.24931 0.00002 0.00032 -0.00001 108 4XZ -0.00004 0.00000 -0.00028 0.00000 0.00033 109 4YZ 0.00002 0.00143 0.00004 -0.00928 -0.00001 110 10 H 1S 0.02514 0.00392 0.09250 -0.00026 0.02528 111 2S 0.00501 0.17360 0.01451 0.00006 -0.04823 112 11 H 1S 0.02514 -0.00393 0.09250 0.00027 0.02513 113 2S 0.00502 -0.17360 0.01449 -0.00007 -0.04836 114 12 H 1S 0.20250 -0.00283 -0.23863 -0.00020 -0.00781 115 2S 0.41518 0.08544 -0.35745 0.00002 1.04648 116 13 H 1S 0.23194 0.00064 -0.16797 -0.00003 -0.34633 117 2S -0.32072 -0.22265 0.16282 -0.00050 -0.99697 118 14 N 1S 0.01420 0.00000 0.01579 0.00000 -0.02144 119 2S 0.78320 0.00000 -0.05712 -0.00001 -0.17336 120 2PX -0.25418 -0.00001 0.19008 -0.00001 -0.10691 121 2PY 0.00000 0.27201 0.00002 0.00082 0.00001 122 2PZ -0.00013 -0.00001 -0.00001 0.00000 0.00002 123 3S -3.02194 0.00004 -0.62642 0.00019 2.42076 124 3PX 0.30497 0.00005 -0.98139 -0.00004 -0.28833 125 3PY 0.00005 -3.60233 -0.00023 -0.01167 0.00025 126 3PZ 0.00050 0.00014 0.00008 0.00000 -0.00008 127 4XX -0.19616 -0.00001 0.08509 0.00000 -0.06908 128 4YY 0.10617 0.00001 -0.11062 -0.00001 -0.03864 129 4ZZ 0.21803 0.00000 0.07310 0.00001 0.08377 130 4XY 0.00000 0.06346 0.00000 -0.00061 0.00015 131 4XZ 0.00006 -0.00001 0.00018 0.00000 -0.00011 132 4YZ 0.00001 0.00033 0.00001 -0.01075 0.00000 133 15 O 1S -0.02009 -0.03530 -0.01048 -0.00011 0.00719 134 2S -0.48455 -0.57585 -0.20820 -0.00197 0.15410 135 2PX 0.13044 -0.04530 -0.00793 -0.00008 -0.03768 136 2PY 0.03253 0.11063 -0.00861 0.00005 -0.01575 137 2PZ -0.00003 -0.00021 -0.00003 0.04495 0.00006 138 3S 1.51974 2.80347 0.83375 0.00953 -0.54592 139 3PX -0.48735 -0.56449 -0.03231 -0.00218 0.13555 140 3PY -0.51013 -0.84464 -0.34793 -0.00278 0.20364 141 3PZ 0.00008 0.00063 0.00012 -0.05685 -0.00014 142 4XX -0.13289 -0.38634 -0.06413 -0.00006 0.07761 143 4YY -0.23872 -0.00793 -0.06823 -0.00003 0.05669 144 4ZZ 0.09968 0.00642 0.03685 -0.00096 -0.03702 145 4XY 0.10851 -0.10401 -0.02892 -0.00079 -0.03141 146 4XZ -0.00025 0.00073 -0.00006 -0.53138 0.00044 147 4YZ 0.00004 -0.00075 -0.00004 0.46867 -0.00007 148 16 O 1S -0.02009 0.03530 -0.01048 0.00011 0.00718 149 2S -0.48457 0.57588 -0.20813 0.00198 0.15394 150 2PX 0.13044 0.04530 -0.00792 0.00008 -0.03766 151 2PY -0.03253 0.11062 0.00862 0.00005 0.01586 152 2PZ -0.00002 0.00020 -0.00002 -0.04495 0.00007 153 3S 1.51982 -2.80356 0.83340 -0.00958 -0.54522 154 3PX -0.48737 0.56449 -0.03224 0.00220 0.13529 155 3PY 0.51015 -0.84469 0.34782 -0.00280 -0.20350 156 3PZ 0.00004 -0.00056 0.00009 0.05685 -0.00013 157 4XX -0.13290 0.38634 -0.06409 0.00007 0.07792 158 4YY -0.23872 0.00794 -0.06823 0.00010 0.05664 159 4ZZ 0.09968 -0.00643 0.03685 0.00089 -0.03732 160 4XY -0.10850 -0.10402 0.02890 -0.00074 0.03155 161 4XZ -0.00025 -0.00074 -0.00006 0.53138 0.00034 162 4YZ -0.00002 -0.00076 0.00005 0.46867 -0.00002 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.84034 1.89094 1.92381 1.96136 1.96440 1 1 C 1S 0.01102 0.00001 0.04213 -0.00967 0.00686 2 2S 0.36764 0.00048 0.80107 -0.13111 0.16030 3 2PX 0.08478 -0.00047 -0.14575 0.02828 0.12888 4 2PY 0.08022 0.00020 0.09360 -0.15000 0.04922 5 2PZ -0.00003 -0.00072 0.00001 0.00000 0.00008 6 3S -1.59480 -0.00562 -7.72397 0.87117 0.34189 7 3PX -0.10202 -0.00187 -2.50907 -0.24656 -0.09745 8 3PY -1.11056 -0.00391 -4.33556 -0.05920 0.00978 9 3PZ 0.00017 -0.20436 -0.00015 -0.00002 -0.00051 10 4XX 0.11777 -0.00004 -0.07138 -0.04519 -0.03162 11 4YY -0.04673 0.00055 0.17094 0.29143 -0.01421 12 4ZZ -0.04554 -0.00061 -0.18421 -0.20500 0.09365 13 4XY 0.13907 0.00046 0.14395 0.35349 -0.05842 14 4XZ -0.00017 0.10423 -0.00020 -0.00002 -0.00009 15 4YZ 0.00069 -0.39199 0.00069 0.00013 -0.00043 16 2 C 1S -0.01898 -0.00009 -0.05760 -0.00748 0.00801 17 2S -0.27363 -0.00117 -0.82542 -0.14516 0.10079 18 2PX 0.18483 -0.00024 -0.09041 -0.06262 -0.01632 19 2PY -0.00900 -0.00025 -0.08700 -0.21054 0.01616 20 2PZ 0.00006 0.00114 -0.00003 0.00002 -0.00007 21 3S 2.21167 0.00805 7.92579 0.91600 -0.91546 22 3PX 0.14358 -0.00238 -2.89715 0.71504 0.65110 23 3PY 0.91845 0.00514 4.64950 0.21796 -0.82147 24 3PZ 0.00004 -0.14356 -0.00007 0.00011 0.00058 25 4XX -0.06481 0.00021 0.01295 -0.04211 -0.10835 26 4YY 0.00718 0.00008 0.02615 0.32416 -0.00680 27 4ZZ 0.05776 -0.00039 0.02224 -0.25524 0.11887 28 4XY -0.14282 0.00024 0.05844 -0.34073 0.10141 29 4XZ 0.00012 -0.13513 0.00023 0.00005 -0.00011 30 4YZ -0.00008 -0.30743 0.00085 -0.00005 0.00038 31 3 C 1S -0.00001 -0.00005 -0.05992 0.00000 0.01251 32 2S -0.00018 -0.00095 -0.98129 0.00000 0.05374 33 2PX -0.00009 0.00020 -0.06243 0.00000 -0.05327 34 2PY -0.08846 0.00000 0.00000 -0.20235 0.00001 35 2PZ 0.00000 0.08151 -0.00016 0.00001 0.00005 36 3S 0.00182 0.00642 7.33295 -0.00002 -0.37233 37 3PX 0.00226 0.00209 4.93932 0.00000 0.20901 38 3PY -1.22870 0.00006 0.00000 0.58172 -0.00003 39 3PZ 0.00005 0.50800 0.00034 0.00002 0.00082 40 4XX -0.00018 0.00100 0.35396 0.00000 -0.05541 41 4YY 0.00010 -0.00078 -0.27996 0.00000 -0.03874 42 4ZZ 0.00014 -0.00040 -0.01381 0.00001 0.12692 43 4XY 0.16467 0.00000 0.00000 -0.00752 0.00000 44 4XZ -0.00001 0.05826 -0.00039 0.00000 -0.00026 45 4YZ 0.00039 0.00000 0.00000 0.00007 0.00000 46 4 H 1S -0.05387 0.00052 0.46200 -0.52498 0.00928 47 2S 0.02328 0.00120 1.24494 0.04906 -0.38791 48 5 C 1S 0.00002 0.00002 0.03905 0.00000 0.00445 49 2S 0.00015 0.00099 0.86730 0.00001 0.16848 50 2PX -0.00002 0.00008 -0.03782 0.00002 0.36336 51 2PY -0.28361 0.00000 0.00000 -0.20072 0.00001 52 2PZ 0.00001 0.07765 -0.00022 0.00000 -0.00003 53 3S -0.00198 -0.00730 -7.00582 0.00000 0.03722 54 3PX 0.00175 0.00648 6.11771 -0.00015 -2.84157 55 3PY 2.06514 0.00007 -0.00001 1.24554 -0.00005 56 3PZ -0.00004 0.38742 0.00004 -0.00006 -0.00106 57 4XX 0.00004 -0.00039 -0.15841 -0.00001 -0.21103 58 4YY 0.00000 0.00062 0.16328 0.00000 0.05388 59 4ZZ -0.00007 -0.00054 -0.15190 0.00001 0.12957 60 4XY -0.15515 0.00001 0.00000 0.13915 -0.00001 61 4XZ 0.00000 -0.11172 0.00027 -0.00001 -0.00026 62 4YZ 0.00024 0.00000 0.00000 0.00010 0.00000 63 6 C 1S -0.01098 0.00001 0.04213 0.00967 0.00686 64 2S -0.36714 0.00048 0.80107 0.13113 0.16030 65 2PX -0.08468 -0.00047 -0.14575 -0.02827 0.12889 66 2PY 0.08020 -0.00020 -0.09360 -0.15000 -0.04921 67 2PZ 0.00003 -0.00072 0.00001 0.00001 0.00008 68 3S 1.58921 -0.00573 -7.72397 -0.87111 0.34197 69 3PX 0.09984 -0.00186 -2.50907 0.24656 -0.09747 70 3PY -1.10797 0.00393 4.33556 -0.05921 -0.00977 71 3PZ -0.00015 -0.20436 -0.00029 -0.00002 -0.00051 72 4XX -0.11773 -0.00003 -0.07138 0.04519 -0.03162 73 4YY 0.04655 0.00057 0.17094 -0.29143 -0.01418 74 4ZZ 0.04562 -0.00064 -0.18421 0.20501 0.09363 75 4XY 0.13926 -0.00046 -0.14395 0.35350 0.05839 76 4XZ 0.00017 0.10423 -0.00019 0.00000 -0.00009 77 4YZ 0.00072 0.39199 -0.00070 0.00019 0.00044 78 7 C 1S 0.01895 -0.00009 -0.05760 0.00748 0.00801 79 2S 0.27306 -0.00119 -0.82542 0.14518 0.10077 80 2PX -0.18474 -0.00023 -0.09041 0.06262 -0.01632 81 2PY -0.00900 0.00024 0.08700 -0.21054 -0.01613 82 2PZ -0.00006 0.00114 -0.00003 -0.00002 -0.00007 83 3S -2.20636 0.00801 7.92579 -0.91611 -0.91539 84 3PX -0.14582 -0.00245 -2.89714 -0.71496 0.65116 85 3PY 0.91591 -0.00513 -4.64951 0.21804 0.82145 86 3PZ -0.00008 -0.14356 0.00012 -0.00007 0.00055 87 4XX 0.06484 0.00022 0.01295 0.04210 -0.10835 88 4YY -0.00718 0.00009 0.02615 -0.32416 -0.00676 89 4ZZ -0.05775 -0.00041 0.02224 0.25526 0.11884 90 4XY -0.14286 -0.00024 -0.05844 -0.34074 -0.10138 91 4XZ -0.00013 -0.13513 0.00024 -0.00005 -0.00011 92 4YZ -0.00008 0.30743 -0.00085 -0.00005 -0.00038 93 8 H 1S -0.15516 -0.00094 -0.53366 -0.46701 0.02257 94 2S -0.21923 -0.00102 -1.07342 0.00154 -0.05675 95 9 N 1S -0.00001 0.00004 -0.00704 0.00000 0.00104 96 2S -0.00001 0.00000 -0.23999 0.00000 0.02569 97 2PX 0.00012 -0.00053 -0.14746 0.00000 0.04151 98 2PY -0.05022 0.00000 0.00000 -0.01768 0.00000 99 2PZ 0.00000 0.06116 -0.00017 0.00000 0.00004 100 3S 0.00101 -0.00077 1.60834 0.00000 0.13038 101 3PX 0.00027 0.00088 0.59456 0.00000 0.06398 102 3PY 0.72547 -0.00002 0.00000 0.03829 -0.00001 103 3PZ -0.00004 -0.24259 0.00041 -0.00002 -0.00041 104 4XX -0.00009 0.00088 0.12933 0.00000 -0.04154 105 4YY 0.00000 -0.00142 -0.21508 0.00000 -0.04397 106 4ZZ 0.00011 0.00030 -0.04088 0.00000 0.10666 107 4XY -0.02541 -0.00002 0.00000 -0.02521 0.00000 108 4XZ -0.00001 -0.41911 0.00074 -0.00002 -0.00054 109 4YZ 0.00351 0.00000 0.00001 0.00043 0.00001 110 10 H 1S 0.20929 0.00050 0.07932 0.05286 0.03839 111 2S 0.16323 0.00026 0.00996 -0.01500 0.00163 112 11 H 1S -0.20931 0.00050 0.07932 -0.05286 0.03840 113 2S -0.16320 0.00026 0.00996 0.01500 0.00163 114 12 H 1S 0.15517 -0.00094 -0.53366 0.46701 0.02253 115 2S 0.21846 -0.00102 -1.07342 -0.00154 -0.05675 116 13 H 1S 0.05412 0.00053 0.46200 0.52498 0.00923 117 2S -0.02254 0.00119 1.24494 -0.04910 -0.38790 118 14 N 1S 0.00001 -0.00006 0.00700 0.00000 -0.05178 119 2S 0.00007 -0.00019 0.34796 -0.00004 -0.71607 120 2PX 0.00004 -0.00042 -0.09094 0.00000 -0.02045 121 2PY 0.01953 0.00000 0.00000 0.01097 0.00000 122 2PZ 0.00000 -0.00450 0.00001 0.00000 0.00014 123 3S -0.00091 0.00171 -2.41343 0.00021 4.10219 124 3PX 0.00010 0.00420 1.46325 0.00000 0.11533 125 3PY 0.69389 -0.00007 0.00001 -0.81302 0.00004 126 3PZ -0.00004 -0.32938 0.00098 0.00006 0.00030 127 4XX 0.00003 -0.00038 -0.06754 -0.00001 -0.19835 128 4YY 0.00001 0.00069 0.22412 0.00001 0.20839 129 4ZZ -0.00003 -0.00055 -0.16735 0.00000 -0.04283 130 4XY 0.40856 0.00000 0.00000 -0.12090 0.00001 131 4XZ -0.00001 0.23735 -0.00073 -0.00001 -0.00049 132 4YZ -0.00012 0.00000 -0.00001 0.00008 -0.00001 133 15 O 1S 0.01496 0.00004 0.00466 -0.00654 0.01724 134 2S 0.21467 0.00064 -0.02366 -0.14333 0.12102 135 2PX -0.02700 0.00022 0.09870 0.01726 0.14881 136 2PY 0.14740 0.00010 0.05893 -0.05798 0.02919 137 2PZ 0.00009 -0.06332 0.00013 0.00000 0.00017 138 3S -0.95293 -0.00324 -0.15454 0.67345 -1.13190 139 3PX 0.36243 -0.00002 -0.18652 -0.20951 -0.00465 140 3PY 0.19126 0.00139 0.06987 -0.12783 0.57858 141 3PZ -0.00025 0.13446 -0.00035 0.00010 -0.00053 142 4XX -0.41550 0.00033 0.02153 0.04866 0.54339 143 4YY 0.06394 0.00011 -0.06350 -0.00282 0.00046 144 4ZZ 0.40813 -0.00019 0.00835 -0.08848 -0.47572 145 4XY 0.19654 0.00007 0.09310 -0.07676 -0.13570 146 4XZ -0.00071 -0.38633 0.00078 -0.00001 0.00076 147 4YZ 0.00103 -0.01051 0.00011 -0.00005 0.00024 148 16 O 1S -0.01496 0.00005 0.00466 0.00654 0.01724 149 2S -0.21479 0.00066 -0.02367 0.14335 0.12101 150 2PX 0.02703 0.00022 0.09870 -0.01724 0.14881 151 2PY 0.14739 -0.00012 -0.05892 -0.05798 -0.02918 152 2PZ -0.00010 -0.06332 0.00013 0.00002 0.00017 153 3S 0.95336 -0.00334 -0.15452 -0.67356 -1.13182 154 3PX -0.36254 0.00001 -0.18653 0.20952 -0.00468 155 3PY 0.19142 -0.00141 -0.06986 -0.12789 -0.57856 156 3PZ 0.00024 0.13446 -0.00035 -0.00012 -0.00049 157 4XX 0.41544 0.00034 0.02153 -0.04861 0.54339 158 4YY -0.06399 0.00011 -0.06350 0.00282 0.00046 159 4ZZ -0.40810 -0.00019 0.00835 0.08843 -0.47573 160 4XY 0.19651 -0.00010 -0.09310 -0.07674 0.13571 161 4XZ 0.00070 -0.38633 0.00079 0.00005 0.00075 162 4YZ 0.00101 0.01051 -0.00009 -0.00006 -0.00028 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.97994 1.98678 2.04285 2.06885 2.11288 1 1 C 1S 0.00007 -0.00008 0.00936 -0.01194 -0.00057 2 2S 0.43823 -0.00165 0.27424 -0.06783 -0.00639 3 2PX 0.09419 -0.00054 0.18897 -0.01323 0.09738 4 2PY 0.26958 0.00008 0.00609 0.16551 -0.13181 5 2PZ 0.00004 0.03175 0.00003 0.00001 0.00000 6 3S -0.91652 0.01096 -1.64137 3.03138 -0.66024 7 3PX -0.07838 0.00319 -0.67072 0.73271 -0.13045 8 3PY -0.52197 0.00626 -1.07569 1.77517 -0.10364 9 3PZ 0.00025 -0.39070 -0.00065 0.00045 -0.00075 10 4XX 0.10830 0.00037 -0.25925 -0.22086 -0.02978 11 4YY -0.21435 -0.00008 0.24752 0.08414 -0.00412 12 4ZZ 0.17575 -0.00024 0.03184 0.23881 0.01279 13 4XY -0.05984 0.00018 -0.31301 -0.11566 0.05581 14 4XZ -0.00017 -0.04216 -0.00003 -0.00013 -0.00015 15 4YZ 0.00075 -0.40670 -0.00088 0.00062 -0.00117 16 2 C 1S 0.00425 0.00002 0.00519 0.00329 0.00106 17 2S -0.31672 0.00009 0.23955 0.21490 0.15348 18 2PX 0.02598 0.00015 -0.14354 -0.17433 0.03727 19 2PY -0.23559 -0.00017 0.15985 -0.08553 0.05117 20 2PZ 0.00010 -0.04362 -0.00008 0.00002 -0.00005 21 3S 0.39509 -0.00753 0.86828 -2.94819 0.32395 22 3PX -0.17028 0.00162 0.13697 1.06254 -0.35827 23 3PY 0.46941 -0.00386 0.62527 -1.65063 0.04461 24 3PZ -0.00011 0.35103 0.00033 0.00005 0.00052 25 4XX -0.20564 0.00072 -0.29849 -0.07038 -0.12162 26 4YY 0.21038 -0.00018 0.13899 0.24597 0.10911 27 4ZZ -0.08046 -0.00083 0.27502 -0.24107 0.01606 28 4XY 0.09533 0.00006 0.23846 0.16244 -0.24254 29 4XZ 0.00029 -0.08419 -0.00030 0.00020 -0.00034 30 4YZ 0.00000 0.27420 0.00012 0.00015 0.00041 31 3 C 1S 0.00000 0.00012 -0.02074 0.04365 -0.01891 32 2S 0.00000 0.00201 -0.81354 0.45311 -0.05635 33 2PX 0.00000 0.00078 -0.39940 0.12951 -0.13153 34 2PY 0.04609 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00002 0.07770 0.00012 -0.00010 0.00024 36 3S -0.00001 -0.01114 1.95196 -3.19337 0.37891 37 3PX -0.00001 -0.01106 2.60545 -3.03900 1.09262 38 3PY -0.39642 0.00021 0.00000 0.00000 0.00000 39 3PZ 0.00020 0.60763 0.00129 -0.00101 0.00086 40 4XX 0.00000 0.00002 0.12946 0.02415 -0.11823 41 4YY 0.00000 -0.00045 0.08115 -0.33435 0.27070 42 4ZZ 0.00000 0.00014 -0.28035 0.19939 -0.11478 43 4XY 0.45655 -0.00014 0.00000 0.00000 0.00000 44 4XZ -0.00004 -0.06623 0.00055 -0.00069 0.00105 45 4YZ 0.00093 0.00000 -0.00002 0.00002 -0.00004 46 4 H 1S -0.02374 -0.00023 0.15104 -0.18468 -0.15701 47 2S 0.16669 -0.00077 0.10607 -0.40628 0.07341 48 5 C 1S 0.00000 -0.00009 0.03088 -0.05256 -0.01515 49 2S 0.00000 -0.00175 -0.13961 -0.91956 0.39043 50 2PX 0.00000 -0.00032 0.04155 0.40757 0.15459 51 2PY 0.14085 -0.00002 0.00000 0.00000 0.00000 52 2PZ -0.00002 -0.05232 0.00001 0.00003 -0.00012 53 3S 0.00000 0.00789 -1.60153 4.22756 1.44947 54 3PX -0.00004 -0.00378 0.35817 -2.38433 2.03845 55 3PY -0.23860 -0.00011 0.00001 -0.00001 -0.00002 56 3PZ -0.00016 -0.51548 -0.00041 -0.00014 -0.00023 57 4XX 0.00000 0.00005 0.07363 0.27652 0.24431 58 4YY 0.00000 0.00061 -0.24915 0.16555 -0.21515 59 4ZZ 0.00000 -0.00064 0.11825 -0.51918 0.01079 60 4XY 0.51518 -0.00017 0.00000 0.00000 0.00000 61 4XZ -0.00007 -0.20726 -0.00059 0.00080 -0.00027 62 4YZ 0.00041 0.00000 0.00001 -0.00002 0.00000 63 6 C 1S -0.00007 -0.00008 0.00936 -0.01194 -0.00057 64 2S -0.43823 -0.00138 0.27424 -0.06782 -0.00639 65 2PX -0.09419 -0.00047 0.18897 -0.01322 0.09738 66 2PY 0.26957 -0.00023 -0.00609 -0.16552 0.13181 67 2PZ -0.00002 0.03175 0.00003 0.00002 0.00000 68 3S 0.91655 0.01036 -1.64138 3.03136 -0.66024 69 3PX 0.07838 0.00319 -0.67072 0.73271 -0.13045 70 3PY -0.52198 -0.00586 1.07569 -1.77516 0.10364 71 3PZ -0.00046 -0.39070 -0.00067 0.00050 -0.00072 72 4XX -0.10830 0.00044 -0.25925 -0.22086 -0.02978 73 4YY 0.21435 -0.00017 0.24752 0.08414 -0.00411 74 4ZZ -0.17574 -0.00018 0.03184 0.23881 0.01279 75 4XY -0.05984 -0.00018 0.31301 0.11566 -0.05581 76 4XZ 0.00015 -0.04216 -0.00004 -0.00015 -0.00013 77 4YZ 0.00097 0.40670 0.00086 -0.00059 0.00112 78 7 C 1S -0.00425 0.00002 0.00519 0.00329 0.00106 79 2S 0.31672 -0.00013 0.23955 0.21490 0.15348 80 2PX -0.02598 0.00017 -0.14354 -0.17433 0.03727 81 2PY -0.23559 0.00033 -0.15985 0.08553 -0.05117 82 2PZ -0.00011 -0.04362 -0.00007 0.00002 -0.00005 83 3S -0.39513 -0.00706 0.86827 -2.94818 0.32398 84 3PX 0.17029 0.00166 0.13696 1.06253 -0.35827 85 3PY 0.46943 0.00347 -0.62527 1.65063 -0.04462 86 3PZ 0.00031 0.35103 0.00035 -0.00001 0.00050 87 4XX 0.20564 0.00059 -0.29849 -0.07038 -0.12162 88 4YY -0.21038 -0.00004 0.13899 0.24597 0.10911 89 4ZZ 0.08046 -0.00088 0.27502 -0.24107 0.01606 90 4XY 0.09533 -0.00008 -0.23846 -0.16244 0.24254 91 4XZ -0.00034 -0.08419 -0.00028 0.00019 -0.00031 92 4YZ -0.00016 -0.27421 -0.00011 -0.00019 -0.00040 93 8 H 1S 0.14856 0.00040 -0.00711 0.19784 -0.00906 94 2S -0.12356 0.00138 -0.30628 0.39733 0.03375 95 9 N 1S 0.00000 0.00010 -0.01826 0.02640 -0.02493 96 2S 0.00000 0.00132 -0.35549 0.18016 -0.18999 97 2PX 0.00000 0.00005 -0.10750 -0.02109 0.02547 98 2PY 0.03723 -0.00001 0.00000 0.00000 0.00000 99 2PZ 0.00001 0.04799 0.00010 -0.00015 0.00021 100 3S -0.00001 -0.00705 1.69257 -1.58030 1.12579 101 3PX 0.00000 -0.00056 0.45857 -0.30166 -0.03154 102 3PY 0.56544 -0.00021 0.00000 0.00000 0.00000 103 3PZ -0.00011 -0.27513 0.00043 -0.00061 0.00091 104 4XX 0.00000 0.00078 -0.02349 0.14111 -0.17170 105 4YY 0.00000 -0.00192 0.15659 -0.26629 0.51617 106 4ZZ 0.00000 0.00134 -0.19866 0.18578 -0.35941 107 4XY -0.30151 0.00007 0.00000 0.00000 0.00000 108 4XZ -0.00013 -0.48998 -0.00079 0.00047 -0.00096 109 4YZ 0.00307 0.00000 -0.00003 0.00003 -0.00005 110 10 H 1S 0.33802 0.00095 -0.17086 0.21168 -0.36337 111 2S 0.10970 0.00032 0.00457 -0.03530 -0.01904 112 11 H 1S -0.33801 0.00117 -0.17086 0.21168 -0.36337 113 2S -0.10970 0.00039 0.00457 -0.03530 -0.01904 114 12 H 1S -0.14856 0.00044 -0.00711 0.19784 -0.00906 115 2S 0.12356 0.00130 -0.30628 0.39733 0.03375 116 13 H 1S 0.02375 -0.00031 0.15104 -0.18468 -0.15701 117 2S -0.16670 -0.00065 0.10607 -0.40628 0.07341 118 14 N 1S 0.00000 0.00007 0.02159 -0.01841 -0.01195 119 2S -0.00001 0.00097 0.00216 -0.18223 0.25677 120 2PX 0.00000 -0.00007 0.11492 0.03621 -0.04585 121 2PY 0.01675 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00001 0.02531 0.00005 -0.00002 0.00011 123 3S 0.00004 -0.00457 -0.35369 1.48762 -0.88339 124 3PX -0.00001 -0.00336 -0.66856 0.77142 2.57763 125 3PY -0.56898 0.00024 0.00000 0.00001 0.00002 126 3PZ 0.00018 0.51860 0.00069 -0.00072 0.00081 127 4XX 0.00000 0.00048 0.12796 -0.08476 -0.26008 128 4YY 0.00000 -0.00083 -0.14876 0.20574 0.46931 129 4ZZ 0.00000 0.00044 0.13725 -0.26539 -0.42743 130 4XY -0.20287 0.00005 0.00000 0.00000 0.00000 131 4XZ -0.00009 -0.29528 -0.00017 0.00000 -0.00075 132 4YZ 0.00005 0.00000 0.00001 -0.00002 -0.00004 133 15 O 1S -0.00975 -0.00006 -0.00072 0.00702 0.01499 134 2S -0.09443 -0.00039 0.00366 0.12428 0.05447 135 2PX -0.05645 -0.00039 -0.07374 0.04137 0.18115 136 2PY -0.04196 -0.00015 -0.03338 0.08045 0.14522 137 2PZ 0.00004 0.08518 0.00010 -0.00010 0.00009 138 3S 0.56079 0.00319 0.27344 -0.74686 -0.91741 139 3PX -0.09362 0.00016 0.11870 0.00205 -0.29740 140 3PY -0.16979 -0.00150 -0.17234 0.31031 0.42287 141 3PZ 0.00000 -0.21649 -0.00022 0.00016 -0.00050 142 4XX -0.14438 -0.00087 -0.05305 -0.01359 0.11742 143 4YY 0.13665 0.00022 0.01008 -0.08171 -0.21458 144 4ZZ -0.03086 0.00041 0.08433 0.09969 0.07183 145 4XY -0.13750 0.00006 -0.04715 0.18123 0.29891 146 4XZ 0.00014 0.35398 0.00034 -0.00028 0.00040 147 4YZ -0.00002 0.13016 0.00024 -0.00013 0.00047 148 16 O 1S 0.00975 -0.00007 -0.00072 0.00702 0.01499 149 2S 0.09443 -0.00046 0.00366 0.12428 0.05446 150 2PX 0.05646 -0.00042 -0.07373 0.04137 0.18115 151 2PY -0.04196 0.00019 0.03338 -0.08045 -0.14522 152 2PZ 0.00001 0.08518 0.00010 -0.00010 0.00010 153 3S -0.56081 0.00359 0.27343 -0.74685 -0.91738 154 3PX 0.09362 0.00009 0.11870 0.00204 -0.29741 155 3PY -0.16980 0.00160 0.17234 -0.31031 -0.42286 156 3PZ -0.00012 -0.21649 -0.00024 0.00018 -0.00047 157 4XX 0.14439 -0.00097 -0.05305 -0.01359 0.11742 158 4YY -0.13665 0.00029 0.01008 -0.08171 -0.21458 159 4ZZ 0.03085 0.00041 0.08433 0.09969 0.07183 160 4XY -0.13749 0.00006 0.04716 -0.18124 -0.29892 161 4XZ 0.00009 0.35397 0.00034 -0.00027 0.00043 162 4YZ -0.00008 -0.13016 -0.00024 0.00015 -0.00044 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.12964 2.14867 2.16019 2.22020 2.23228 1 1 C 1S 0.00010 0.01819 -0.03164 -0.00038 -0.02649 2 2S 0.00115 0.17440 -0.44442 -0.00535 -0.36818 3 2PX 0.00062 0.17013 -0.16957 0.00188 0.12247 4 2PY -0.00005 -0.02096 -0.04954 -0.00163 -0.10655 5 2PZ 0.04290 0.00000 0.00000 0.01454 -0.00006 6 3S -0.00276 -0.12487 1.84540 0.02316 1.54582 7 3PX -0.00115 -0.16312 -0.26485 0.00669 0.43842 8 3PY -0.00135 0.22409 1.16120 0.01452 1.03085 9 3PZ 0.27456 -0.00056 0.00069 -0.10814 0.00192 10 4XX -0.00188 -0.27601 0.28657 0.00242 0.16914 11 4YY 0.00083 0.06566 -0.06340 0.00119 0.08072 12 4ZZ 0.00130 0.29020 -0.28093 -0.00339 -0.23266 13 4XY 0.00033 0.13615 -0.07402 -0.00225 -0.15944 14 4XZ 0.38247 -0.00115 0.00186 -0.05696 0.00087 15 4YZ 0.37053 -0.00040 0.00045 -0.06818 0.00212 16 2 C 1S 0.00011 0.03531 -0.01744 0.00013 0.00656 17 2S 0.00225 0.49196 -0.26487 0.00288 0.18151 18 2PX -0.00112 -0.29403 0.12379 0.00293 0.21137 19 2PY 0.00056 0.01979 -0.07172 0.00238 0.16440 20 2PZ -0.03955 0.00008 -0.00030 0.02614 -0.00031 21 3S -0.00310 -3.56485 -1.31512 -0.01341 -0.81073 22 3PX 0.00035 -0.65317 -0.60324 0.00469 0.22426 23 3PY -0.00219 -1.75058 -0.70996 -0.00764 -0.46083 24 3PZ -0.27465 0.00062 -0.00103 0.15862 -0.00242 25 4XX -0.00100 -0.20289 0.24279 -0.00154 -0.10604 26 4YY -0.00013 -0.04192 -0.02630 0.00038 0.04552 27 4ZZ 0.00170 0.30980 -0.33381 0.00090 0.03950 28 4XY -0.00028 -0.12841 0.07952 -0.00123 -0.08425 29 4XZ 0.39041 -0.00077 0.00117 0.00522 0.00017 30 4YZ -0.36128 0.00093 -0.00157 0.39977 -0.00582 31 3 C 1S 0.00000 0.00000 0.00000 -0.00015 -0.01014 32 2S -0.00003 0.00000 0.00000 -0.00335 -0.22961 33 2PX -0.00001 0.00000 0.00000 -0.00031 -0.00014 34 2PY 0.00000 -0.08106 -0.00829 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.03613 -0.00074 36 3S 0.00010 -0.00001 0.00000 -0.01418 -1.00681 37 3PX 0.00015 -0.00001 0.00000 -0.01545 -1.16039 38 3PY -0.00257 -0.13286 2.14543 0.00007 0.00001 39 3PZ 0.00000 0.00001 -0.00005 0.14117 -0.00197 40 4XX 0.00000 0.00000 0.00000 0.00000 -0.00787 41 4YY 0.00004 0.00000 0.00000 0.00276 0.17127 42 4ZZ -0.00003 0.00000 0.00000 -0.00537 -0.35249 43 4XY -0.00045 -0.03872 -0.01596 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00002 -0.20260 0.00064 45 4YZ 0.34777 -0.00015 -0.00011 0.00000 0.00007 46 4 H 1S 0.00003 0.02522 0.01984 -0.00118 -0.08357 47 2S -0.00044 -0.25167 -0.08631 -0.00196 -0.10270 48 5 C 1S 0.00000 0.00000 0.00000 0.00022 0.01230 49 2S 0.00004 0.00000 0.00000 0.00340 0.23058 50 2PX 0.00000 0.00000 0.00000 -0.00013 0.01305 51 2PY -0.00029 0.01157 0.15648 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.07375 0.00110 53 3S -0.00005 0.00000 -0.00001 0.01194 0.94181 54 3PX 0.00016 -0.00001 0.00000 0.00761 0.80869 55 3PY -0.00188 -4.90674 -2.69143 0.00013 0.00001 56 3PZ 0.00000 0.00012 0.00008 -0.06718 0.00126 57 4XX 0.00001 0.00000 0.00000 0.00187 0.16709 58 4YY -0.00004 0.00000 0.00000 -0.00530 -0.37668 59 4ZZ 0.00003 0.00000 0.00000 0.00423 0.25588 60 4XY -0.00067 -0.12000 -0.00150 0.00001 0.00000 61 4XZ 0.00000 0.00002 0.00000 0.65589 -0.00906 62 4YZ -0.32041 0.00108 -0.00206 0.00000 0.00011 63 6 C 1S -0.00010 -0.01819 0.03164 -0.00037 -0.02649 64 2S -0.00115 -0.17440 0.44442 -0.00532 -0.36818 65 2PX -0.00060 -0.17013 0.16957 0.00190 0.12247 66 2PY -0.00002 -0.02096 -0.04954 0.00163 0.10655 67 2PZ -0.04290 0.00000 0.00000 0.01453 -0.00008 68 3S 0.00257 0.12489 -1.84541 0.02302 1.54581 69 3PX 0.00109 0.16312 0.26485 0.00671 0.43843 70 3PY -0.00127 0.22409 1.16120 -0.01448 -1.03084 71 3PZ -0.27456 0.00055 -0.00073 -0.10814 0.00195 72 4XX 0.00189 0.27601 -0.28657 0.00241 0.16913 73 4YY -0.00080 -0.06566 0.06340 0.00118 0.08072 74 4ZZ -0.00134 -0.29020 0.28093 -0.00337 -0.23266 75 4XY 0.00032 0.13615 -0.07402 0.00224 0.15944 76 4XZ -0.38247 0.00115 -0.00185 -0.05696 0.00095 77 4YZ 0.37053 -0.00041 0.00047 0.06818 -0.00207 78 7 C 1S -0.00011 -0.03531 0.01744 0.00013 0.00656 79 2S -0.00224 -0.49196 0.26486 0.00290 0.18151 80 2PX 0.00114 0.29403 -0.12379 0.00292 0.21137 81 2PY 0.00054 0.01979 -0.07172 -0.00238 -0.16440 82 2PZ 0.03955 -0.00008 0.00030 0.02614 -0.00033 83 3S 0.00327 3.56483 1.31512 -0.01360 -0.81075 84 3PX -0.00042 0.65318 0.60324 0.00463 0.22426 85 3PY -0.00227 -1.75057 -0.70997 0.00772 0.46083 86 3PZ 0.27465 -0.00056 0.00104 0.15862 -0.00247 87 4XX 0.00098 0.20289 -0.24278 -0.00155 -0.10604 88 4YY 0.00011 0.04192 0.02629 0.00035 0.04553 89 4ZZ -0.00165 -0.30980 0.33381 0.00096 0.03950 90 4XY -0.00027 -0.12841 0.07951 0.00125 0.08425 91 4XZ -0.39041 0.00077 -0.00118 0.00522 0.00014 92 4YZ -0.36128 0.00090 -0.00154 -0.39977 0.00592 93 8 H 1S -0.00048 -0.03100 0.04209 0.00116 0.08660 94 2S -0.00031 0.02434 0.17141 0.00348 0.25048 95 9 N 1S 0.00000 0.00000 0.00000 0.00043 0.03258 96 2S -0.00001 0.00000 0.00000 0.00434 0.31374 97 2PX 0.00000 0.00000 0.00000 0.00063 0.04694 98 2PY 0.00006 0.01013 0.02785 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 -0.00120 -0.00022 100 3S 0.00009 -0.00001 0.00000 -0.01843 -1.36768 101 3PX 0.00002 0.00000 0.00000 0.00171 0.11557 102 3PY 0.00199 0.23544 -0.91915 -0.00002 0.00000 103 3PZ 0.00000 -0.00001 0.00004 -0.09903 -0.00058 104 4XX -0.00001 0.00000 0.00000 0.00265 0.19843 105 4YY 0.00001 0.00000 0.00000 -0.01053 -0.77595 106 4ZZ 0.00000 0.00000 0.00000 0.00857 0.63011 107 4XY -0.00150 -0.13993 0.14617 -0.00002 0.00000 108 4XZ 0.00000 0.00000 0.00000 -0.24509 0.00340 109 4YZ -0.06532 0.00093 -0.00223 0.00000 0.00006 110 10 H 1S 0.00119 0.13915 -0.29160 0.00717 0.54025 111 2S 0.00008 0.02337 -0.17375 0.00068 0.03677 112 11 H 1S -0.00121 -0.13915 0.29160 0.00717 0.54025 113 2S -0.00008 -0.02337 0.17375 0.00068 0.03677 114 12 H 1S 0.00047 0.03100 -0.04209 0.00117 0.08660 115 2S 0.00029 -0.02434 -0.17141 0.00348 0.25048 116 13 H 1S -0.00003 -0.02522 -0.01984 -0.00118 -0.08357 117 2S 0.00047 0.25166 0.08631 -0.00196 -0.10270 118 14 N 1S 0.00000 0.00000 0.00000 -0.00010 -0.00169 119 2S 0.00001 0.00000 0.00000 0.00051 0.12371 120 2PX 0.00000 0.00000 0.00000 0.00030 0.01797 121 2PY 0.00023 -0.23239 -0.24405 0.00000 0.00000 122 2PZ 0.00000 0.00001 0.00001 -0.12272 0.00178 123 3S -0.00007 0.00000 0.00000 -0.00106 -0.49804 124 3PX 0.00011 0.00000 0.00000 0.01246 0.99316 125 3PY -0.00174 4.93648 3.85052 -0.00009 -0.00001 126 3PZ 0.00000 -0.00018 -0.00013 -0.57188 0.00814 127 4XX -0.00001 0.00000 0.00000 -0.00081 -0.07166 128 4YY 0.00002 0.00000 0.00000 0.00202 0.14223 129 4ZZ -0.00001 0.00000 0.00000 -0.00255 -0.17003 130 4XY 0.00025 0.40861 0.23565 0.00000 0.00000 131 4XZ 0.00000 -0.00002 -0.00001 -0.11797 0.00191 132 4YZ -0.04693 -0.00023 -0.00056 0.00000 0.00000 133 15 O 1S -0.00003 0.03610 0.03427 0.00012 0.00644 134 2S -0.00038 0.29105 0.31244 0.00048 0.02337 135 2PX 0.00023 0.05499 -0.01281 0.00086 0.05972 136 2PY 0.00001 0.23779 0.16278 0.00078 0.05110 137 2PZ 0.00165 0.00010 0.00009 -0.07607 0.00105 138 3S 0.00168 -3.09531 -2.61079 -0.00587 -0.33097 139 3PX -0.00084 0.80847 0.77690 -0.00115 -0.11318 140 3PY -0.00021 0.73880 0.57787 0.00256 0.14464 141 3PZ 0.00632 -0.00078 -0.00051 0.31406 -0.00456 142 4XX 0.00071 0.04407 -0.14957 0.00090 0.06057 143 4YY -0.00098 0.32244 0.45875 -0.00150 -0.10140 144 4ZZ -0.00008 -0.25141 -0.13736 0.00076 0.04176 145 4XY 0.00042 -0.25886 -0.24539 0.00151 0.12301 146 4XZ -0.01286 0.00033 0.00006 -0.22098 0.00304 147 4YZ -0.05192 0.00024 -0.00025 -0.46303 0.00681 148 16 O 1S 0.00004 -0.03610 -0.03427 0.00012 0.00644 149 2S 0.00038 -0.29105 -0.31244 0.00049 0.02337 150 2PX -0.00021 -0.05499 0.01280 0.00086 0.05972 151 2PY -0.00001 0.23779 0.16278 -0.00078 -0.05110 152 2PZ -0.00165 -0.00012 -0.00010 -0.07607 0.00105 153 3S -0.00175 3.09532 2.61080 -0.00595 -0.33098 154 3PX 0.00081 -0.80847 -0.77690 -0.00113 -0.11318 155 3PY -0.00025 0.73881 0.57788 -0.00256 -0.14465 156 3PZ -0.00632 0.00072 0.00046 0.31406 -0.00454 157 4XX -0.00069 -0.04407 0.14956 0.00090 0.06057 158 4YY 0.00095 -0.32243 -0.45874 -0.00143 -0.10140 159 4ZZ 0.00009 0.25141 0.13736 0.00069 0.04176 160 4XY 0.00039 -0.25886 -0.24539 -0.00152 -0.12301 161 4XZ 0.01286 -0.00031 -0.00004 -0.22097 0.00303 162 4YZ -0.05191 0.00030 -0.00021 0.46303 -0.00677 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.26231 2.29591 2.34645 2.39209 2.42849 1 1 C 1S -0.00021 0.00000 0.03674 -0.02097 -0.00006 2 2S -0.00220 0.00000 0.21653 -0.03885 -0.00017 3 2PX -0.00123 0.00001 0.12735 -0.08235 -0.00030 4 2PY 0.00000 -0.00002 -0.08194 0.04702 0.00021 5 2PZ 0.08201 0.05890 0.00047 0.00005 -0.03921 6 3S 0.01006 -0.00014 -1.25526 -0.66289 -0.00248 7 3PX -0.00504 -0.00002 0.73971 -0.53391 -0.00147 8 3PY 0.00570 0.00000 -0.65803 0.15539 0.00010 9 3PZ 0.06173 0.13078 0.00055 0.00023 -0.12703 10 4XX -0.00019 -0.00014 0.11776 -0.10716 0.00032 11 4YY 0.00186 -0.00006 -0.44608 0.30582 0.00020 12 4ZZ -0.00207 0.00020 0.35291 -0.21953 -0.00057 13 4XY -0.00091 0.00001 0.15550 -0.01776 -0.00077 14 4XZ -0.20695 0.60977 0.00001 0.00012 -0.04087 15 4YZ 0.28830 -0.11457 0.00105 0.00066 -0.35414 16 2 C 1S -0.00015 0.00000 0.01876 -0.05104 -0.00015 17 2S -0.00023 0.00002 -0.04489 -0.35086 -0.00088 18 2PX 0.00011 0.00003 0.00649 0.10045 0.00075 19 2PY 0.00065 0.00001 -0.14972 0.09713 0.00063 20 2PZ 0.08551 -0.06003 0.00029 0.00002 0.00386 21 3S 0.00410 -0.00005 -0.85684 3.19699 0.00916 22 3PX -0.00093 -0.00005 -0.13598 -1.03017 -0.00288 23 3PY -0.00017 -0.00008 -0.13705 1.86390 0.00493 24 3PZ 0.07312 -0.13404 0.00007 -0.00033 0.07631 25 4XX 0.00130 -0.00016 -0.08953 -0.09945 -0.00001 26 4YY -0.00014 -0.00001 -0.05228 0.52718 0.00121 27 4ZZ -0.00122 0.00016 0.10586 -0.38744 -0.00112 28 4XY 0.00130 -0.00004 -0.27777 -0.04200 -0.00002 29 4XZ 0.21110 0.60460 0.00169 0.00024 -0.07949 30 4YZ 0.31938 0.10132 0.00133 -0.00002 0.08221 31 3 C 1S 0.00000 -0.00001 0.00000 0.02711 0.00007 32 2S 0.00003 -0.00010 0.00000 0.20603 -0.00108 33 2PX -0.00001 0.00009 0.00000 -0.22478 0.00078 34 2PY 0.00161 0.00000 -0.43038 0.00000 0.00003 35 2PZ 0.00000 0.08204 0.00001 -0.00002 -0.02712 36 3S 0.00013 0.00005 -0.00001 -0.19207 -0.00167 37 3PX 0.00017 0.00020 0.00000 -0.98639 0.00001 38 3PY 0.01264 0.00001 -1.24089 0.00000 0.00001 39 3PZ 0.00000 -0.00453 0.00002 -0.00047 0.00727 40 4XX 0.00000 -0.00007 0.00000 -0.14777 -0.00092 41 4YY 0.00001 0.00005 0.00000 -0.09333 -0.00054 42 4ZZ 0.00002 -0.00001 0.00000 0.24155 0.00097 43 4XY 0.00007 0.00000 -0.26212 0.00000 0.00005 44 4XZ 0.00000 0.09866 0.00006 -0.00162 0.90126 45 4YZ 0.65536 0.00000 0.00256 0.00000 0.00000 46 4 H 1S 0.00040 -0.00001 -0.06916 -0.13003 -0.00029 47 2S -0.00023 -0.00001 0.03550 0.59663 0.00146 48 5 C 1S 0.00000 0.00000 0.00000 0.02007 0.00012 49 2S -0.00002 0.00000 0.00000 0.46680 0.00151 50 2PX 0.00000 0.00002 0.00000 0.34834 0.00101 51 2PY 0.00121 0.00000 -0.25423 0.00000 0.00001 52 2PZ 0.00000 -0.08087 0.00000 0.00011 -0.03344 53 3S -0.00006 0.00043 0.00000 -2.14977 -0.00685 54 3PX -0.00003 0.00016 0.00000 4.56267 0.01248 55 3PY 0.00151 0.00002 -0.74934 -0.00001 0.00006 56 3PZ 0.00000 0.00265 0.00001 0.00083 -0.02095 57 4XX -0.00002 0.00003 0.00000 -0.00652 0.00052 58 4YY 0.00007 -0.00002 0.00000 -0.27641 -0.00167 59 4ZZ -0.00006 0.00000 0.00000 0.10339 0.00083 60 4XY -0.00150 0.00000 0.30197 0.00000 -0.00002 61 4XZ 0.00000 0.05888 0.00000 0.00042 -0.02683 62 4YZ 0.67208 0.00000 0.00308 0.00000 0.00000 63 6 C 1S 0.00021 0.00000 -0.03674 -0.02097 -0.00005 64 2S 0.00229 0.00000 -0.21653 -0.03885 -0.00016 65 2PX 0.00121 0.00001 -0.12735 -0.08235 -0.00029 66 2PY -0.00002 0.00003 -0.08194 -0.04702 -0.00020 67 2PZ -0.08201 0.05890 -0.00047 0.00005 -0.03921 68 3S -0.01048 -0.00016 1.25527 -0.66290 -0.00259 69 3PX 0.00491 0.00000 -0.73971 -0.53391 -0.00144 70 3PY 0.00595 0.00000 -0.65804 -0.15539 -0.00005 71 3PZ -0.06173 0.13078 -0.00054 0.00024 -0.12703 72 4XX 0.00014 -0.00013 -0.11776 -0.10717 0.00033 73 4YY -0.00186 -0.00006 0.44608 0.30582 0.00016 74 4ZZ 0.00211 0.00019 -0.35291 -0.21953 -0.00054 75 4XY -0.00095 0.00001 0.15550 0.01776 0.00076 76 4XZ 0.20696 0.60977 -0.00001 0.00011 -0.04087 77 4YZ 0.28830 0.11457 0.00107 -0.00069 0.35414 78 7 C 1S 0.00015 0.00000 -0.01876 -0.05104 -0.00014 79 2S 0.00019 0.00002 0.04489 -0.35086 -0.00089 80 2PX -0.00016 0.00003 -0.00649 0.10045 0.00075 81 2PY 0.00069 -0.00001 -0.14972 -0.09713 -0.00061 82 2PZ -0.08551 -0.06003 -0.00028 0.00003 0.00386 83 3S -0.00387 -0.00008 0.85684 3.19701 0.00910 84 3PX 0.00085 -0.00006 0.13598 -1.03017 -0.00294 85 3PY -0.00029 0.00009 -0.13704 -1.86390 -0.00490 86 3PZ -0.07312 -0.13404 -0.00005 -0.00025 0.07631 87 4XX -0.00129 -0.00016 0.08953 -0.09945 0.00000 88 4YY 0.00016 -0.00001 0.05228 0.52718 0.00119 89 4ZZ 0.00118 0.00017 -0.10586 -0.38743 -0.00113 90 4XY 0.00129 0.00006 -0.27777 0.04199 0.00006 91 4XZ -0.21110 0.60460 -0.00168 0.00024 -0.07949 92 4YZ 0.31938 -0.10132 0.00130 -0.00003 -0.08221 93 8 H 1S -0.00090 0.00004 0.20345 -0.12179 0.00027 94 2S 0.00064 0.00001 -0.09120 0.11118 -0.00003 95 9 N 1S 0.00000 -0.00001 0.00000 0.01542 0.00004 96 2S -0.00004 -0.00004 0.00000 0.30184 0.00004 97 2PX -0.00001 0.00002 0.00000 0.10842 0.00026 98 2PY 0.00020 0.00000 -0.00790 0.00000 0.00000 99 2PZ 0.00000 -0.00066 0.00000 -0.00014 0.03804 100 3S 0.00020 0.00029 0.00000 -1.02289 -0.00030 101 3PX -0.00003 0.00016 0.00001 -0.70502 0.00199 102 3PY -0.00104 0.00001 -0.61543 0.00000 0.00007 103 3PZ 0.00000 0.00563 0.00005 -0.00027 0.20595 104 4XX -0.00004 0.00012 0.00000 -0.23954 0.00141 105 4YY 0.00011 -0.00013 0.00000 0.12722 -0.00260 106 4ZZ -0.00008 -0.00005 0.00000 0.15579 0.00132 107 4XY -0.00355 -0.00001 0.81218 0.00000 -0.00003 108 4XZ 0.00000 0.01667 0.00000 -0.00129 0.66769 109 4YZ -0.15272 0.00000 -0.00376 0.00000 0.00000 110 10 H 1S 0.00150 0.00003 -0.62732 0.02239 0.00192 111 2S -0.00081 -0.00001 -0.01031 -0.12449 -0.00018 112 11 H 1S -0.00167 0.00002 0.62732 0.02239 0.00182 113 2S 0.00079 -0.00001 0.01032 -0.12449 -0.00019 114 12 H 1S 0.00087 0.00004 -0.20345 -0.12179 0.00030 115 2S -0.00070 0.00001 0.09120 0.11118 -0.00005 116 13 H 1S -0.00039 -0.00001 0.06916 -0.13003 -0.00030 117 2S 0.00026 -0.00001 -0.03550 0.59663 0.00147 118 14 N 1S 0.00000 0.00000 0.00000 0.07347 0.00016 119 2S 0.00000 0.00005 0.00000 1.04971 0.00232 120 2PX 0.00000 0.00000 0.00000 -0.06073 0.00000 121 2PY -0.00019 0.00000 0.00626 0.00000 0.00000 122 2PZ 0.00000 0.01198 0.00000 0.00000 -0.03954 123 3S -0.00001 -0.00021 0.00000 -4.37629 -0.00984 124 3PX -0.00005 0.00026 0.00000 1.48289 0.00471 125 3PY 0.00221 -0.00001 0.04086 0.00001 -0.00004 126 3PZ 0.00000 0.03254 -0.00002 0.00053 -0.15549 127 4XX 0.00000 -0.00003 0.00000 -0.40532 -0.00107 128 4YY 0.00000 0.00004 0.00000 -0.15217 -0.00024 129 4ZZ 0.00001 -0.00006 0.00000 0.67401 0.00140 130 4XY 0.00060 0.00000 -0.19723 0.00000 0.00001 131 4XZ 0.00000 0.03827 -0.00001 0.00047 -0.23422 132 4YZ 0.13812 0.00000 0.00086 0.00003 0.00000 133 15 O 1S 0.00004 0.00000 -0.00278 -0.00694 -0.00001 134 2S 0.00021 -0.00001 0.05294 0.12943 0.00036 135 2PX 0.00004 0.00002 -0.03577 -0.07513 -0.00009 136 2PY 0.00020 0.00001 -0.05780 -0.12041 -0.00020 137 2PZ 0.00702 0.00238 0.00004 0.00005 -0.01205 138 3S -0.00190 -0.00003 -0.01354 0.27476 -0.00007 139 3PX 0.00058 -0.00005 0.02384 -0.13018 -0.00043 140 3PY 0.00035 0.00002 0.00656 -0.12758 0.00008 141 3PZ -0.04959 -0.01810 -0.00028 -0.00007 0.10449 142 4XX 0.00000 0.00001 -0.06113 0.08484 0.00040 143 4YY 0.00030 0.00000 0.05523 -0.04725 -0.00039 144 4ZZ -0.00010 -0.00001 0.03274 -0.00399 0.00005 145 4XY 0.00005 0.00003 -0.04532 -0.07056 -0.00005 146 4XZ 0.09174 -0.00103 0.00053 -0.00015 -0.02751 147 4YZ 0.11147 0.04478 0.00056 0.00024 -0.19865 148 16 O 1S -0.00004 0.00000 0.00278 -0.00694 -0.00001 149 2S -0.00021 -0.00001 -0.05294 0.12942 0.00038 150 2PX -0.00005 0.00002 0.03577 -0.07513 -0.00009 151 2PY 0.00021 -0.00001 -0.05780 0.12041 0.00021 152 2PZ -0.00702 0.00238 -0.00004 0.00004 -0.01205 153 3S 0.00196 -0.00005 0.01354 0.27478 -0.00011 154 3PX -0.00057 -0.00005 -0.02384 -0.13018 -0.00041 155 3PY 0.00038 -0.00003 0.00655 0.12759 -0.00008 156 3PZ 0.04959 -0.01810 0.00030 -0.00008 0.10449 157 4XX -0.00001 0.00001 0.06113 0.08484 0.00038 158 4YY -0.00027 0.00000 -0.05523 -0.04725 -0.00035 159 4ZZ 0.00008 -0.00001 -0.03274 -0.00399 0.00003 160 4XY 0.00006 -0.00003 -0.04532 0.07056 0.00005 161 4XZ -0.09174 -0.00103 -0.00054 -0.00015 -0.02751 162 4YZ 0.11147 -0.04478 0.00060 -0.00024 0.19865 136 137 138 139 140 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.48115 2.51277 2.54032 2.58920 2.61219 1 1 C 1S 0.02018 0.04434 -0.00014 -0.00010 0.04893 2 2S 0.28177 0.39956 -0.00129 -0.00017 0.18662 3 2PX 0.04170 -0.09309 0.00025 0.00017 0.31871 4 2PY 0.08759 -0.02761 0.00008 0.00030 -0.24511 5 2PZ 0.00004 0.00001 -0.01786 -0.00038 0.00005 6 3S -0.92349 -4.93538 0.01468 0.00363 -2.61801 7 3PX 0.19122 -1.56982 0.00496 0.00034 -0.29288 8 3PY -0.76528 -2.43999 0.00743 0.00136 -1.41152 9 3PZ 0.00006 -0.00051 -0.10197 0.02032 -0.00018 10 4XX -0.00726 0.02900 0.00025 0.00007 0.02012 11 4YY -0.16978 -0.38217 0.00086 0.00069 -0.28426 12 4ZZ 0.20364 0.26317 -0.00084 -0.00059 0.30553 13 4XY -0.32242 -0.22908 0.00071 0.00016 0.30918 14 4XZ 0.00000 -0.00027 -0.08246 0.44103 -0.00009 15 4YZ -0.00001 0.00012 -0.11557 -0.23684 -0.00010 16 2 C 1S -0.04669 -0.03585 0.00013 0.00006 0.02220 17 2S -0.26131 -0.26859 0.00093 0.00046 -0.13668 18 2PX 0.08777 0.03221 0.00005 0.00016 -0.15671 19 2PY 0.11811 0.10584 -0.00028 0.00022 -0.19493 20 2PZ 0.00005 0.00009 0.02827 -0.01538 -0.00002 21 3S 2.44358 4.26510 -0.01370 -0.00261 0.47877 22 3PX 0.87586 -1.71658 0.00455 0.00121 -0.57220 23 3PY 1.26631 1.94450 -0.00620 -0.00086 0.35088 24 3PZ 0.00012 0.00012 0.17095 -0.03692 -0.00004 25 4XX -0.09971 0.16118 -0.00042 -0.00071 -0.22711 26 4YY 0.52961 0.07777 -0.00050 0.00026 0.06253 27 4ZZ -0.39469 -0.19088 0.00068 0.00053 0.20357 28 4XY -0.08507 -0.09087 0.00038 0.00064 -0.21617 29 4XZ 0.00020 -0.00007 -0.06833 0.39768 -0.00013 30 4YZ 0.00010 0.00063 0.26121 0.18317 -0.00002 31 3 C 1S 0.00000 -0.02138 0.00004 0.00000 -0.11061 32 2S 0.00000 -0.91078 0.00251 0.00001 -0.23819 33 2PX 0.00000 0.49002 -0.00131 0.00000 0.09941 34 2PY 0.08410 0.00000 0.00000 0.00055 0.00000 35 2PZ 0.00000 0.00027 -0.00694 0.00000 -0.00007 36 3S 0.00001 2.34512 -0.00703 -0.00002 4.26198 37 3PX 0.00002 5.48626 -0.01585 -0.00010 1.77570 38 3PY -0.86772 0.00001 0.00005 0.00150 0.00001 39 3PZ 0.00002 0.00176 0.06587 0.00000 0.00054 40 4XX 0.00000 -0.16513 0.00067 0.00001 0.12475 41 4YY 0.00000 0.11848 -0.00051 -0.00001 0.59693 42 4ZZ 0.00000 0.08997 -0.00035 0.00000 -0.75498 43 4XY 0.09504 0.00000 0.00001 0.00130 0.00000 44 4XZ 0.00001 -0.00132 0.18682 0.00000 0.00057 45 4YZ 0.00017 -0.00001 0.00000 -0.49389 -0.00002 46 4 H 1S -0.33824 0.03194 0.00017 0.00025 0.00434 47 2S 0.21527 0.53186 -0.00169 -0.00033 0.14870 48 5 C 1S 0.00000 0.01249 -0.00009 0.00000 -0.08770 49 2S 0.00000 0.46668 -0.00172 -0.00001 0.03303 50 2PX 0.00000 0.16128 -0.00064 0.00000 0.07440 51 2PY 0.30556 0.00000 -0.00001 0.00049 0.00000 52 2PZ -0.00001 0.00018 0.04114 0.00000 0.00000 53 3S 0.00000 -2.24209 0.01042 0.00011 1.71312 54 3PX 0.00001 3.89398 -0.00979 -0.00005 1.08419 55 3PY 2.64287 -0.00002 -0.00016 -0.00078 -0.00001 56 3PZ -0.00007 0.00006 -0.22684 0.00000 0.00019 57 4XX 0.00000 0.24152 -0.00040 0.00000 0.04390 58 4YY 0.00000 -0.33152 0.00073 0.00002 0.43209 59 4ZZ 0.00000 0.00225 -0.00020 -0.00002 -0.67417 60 4XY -0.40215 0.00000 0.00003 -0.00046 0.00000 61 4XZ 0.00003 0.00178 0.58644 0.00000 0.00011 62 4YZ 0.00022 0.00001 0.00000 0.32972 -0.00004 63 6 C 1S -0.02018 0.04434 -0.00014 0.00009 0.04893 64 2S -0.28177 0.39957 -0.00126 0.00015 0.18662 65 2PX -0.04170 -0.09309 0.00025 -0.00016 0.31871 66 2PY 0.08759 0.02761 -0.00009 0.00031 0.24511 67 2PZ -0.00005 0.00001 -0.01786 0.00038 0.00004 68 3S 0.92346 -4.93539 0.01454 -0.00344 -2.61803 69 3PX -0.19123 -1.56982 0.00495 -0.00026 -0.29288 70 3PY -0.76526 2.44000 -0.00735 0.00126 1.41153 71 3PZ -0.00004 -0.00059 -0.10197 -0.02032 -0.00023 72 4XX 0.00726 0.02900 0.00024 -0.00007 0.02012 73 4YY 0.16978 -0.38217 0.00085 -0.00070 -0.28426 74 4ZZ -0.20364 0.26317 -0.00082 0.00060 0.30553 75 4XY -0.32242 0.22908 -0.00068 0.00013 -0.30918 76 4XZ 0.00000 -0.00029 -0.08246 -0.44103 -0.00006 77 4YZ -0.00001 -0.00010 0.11557 -0.23684 0.00013 78 7 C 1S 0.04669 -0.03585 0.00012 -0.00005 0.02220 79 2S 0.26131 -0.26859 0.00090 -0.00044 -0.13668 80 2PX -0.08777 0.03221 0.00005 -0.00016 -0.15671 81 2PY 0.11811 -0.10584 0.00027 0.00022 0.19493 82 2PZ -0.00005 0.00009 0.02827 0.01538 -0.00003 83 3S -2.44357 4.26513 -0.01339 0.00241 0.47879 84 3PX -0.87586 -1.71657 0.00461 -0.00115 -0.57219 85 3PY 1.26630 -1.94451 0.00607 -0.00077 -0.35089 86 3PZ -0.00015 0.00020 0.17095 0.03692 -0.00002 87 4XX 0.09971 0.16118 -0.00041 0.00070 -0.22711 88 4YY -0.52961 0.07777 -0.00048 -0.00025 0.06253 89 4ZZ 0.39469 -0.19088 0.00066 -0.00053 0.20357 90 4XY -0.08507 0.09087 -0.00037 0.00062 0.21617 91 4XZ -0.00020 -0.00008 -0.06833 -0.39768 -0.00012 92 4YZ 0.00012 -0.00063 -0.26121 0.18317 0.00001 93 8 H 1S 0.21851 0.16560 -0.00037 -0.00041 -0.03217 94 2S -0.19220 -0.76624 0.00234 0.00045 -0.27585 95 9 N 1S 0.00000 -0.07165 0.00022 0.00000 0.02761 96 2S 0.00000 -0.84580 0.00229 0.00002 0.09505 97 2PX 0.00000 -0.01421 -0.00009 0.00000 -0.05059 98 2PY -0.00367 0.00000 0.00000 0.00001 0.00000 99 2PZ 0.00000 0.00019 0.01069 0.00000 0.00001 100 3S 0.00001 4.39388 -0.01261 -0.00010 -0.35531 101 3PX 0.00001 2.22507 -0.00603 -0.00003 -0.05558 102 3PY 0.07400 0.00000 -0.00001 0.00077 0.00000 103 3PZ 0.00000 0.00033 0.02322 0.00000 -0.00049 104 4XX 0.00000 0.87314 -0.00245 -0.00001 -0.13082 105 4YY 0.00000 -0.34249 0.00072 0.00000 -0.06217 106 4ZZ 0.00000 -0.58405 0.00187 0.00002 0.29223 107 4XY 0.16286 0.00000 0.00000 -0.00028 0.00000 108 4XZ 0.00000 -0.00051 0.11514 0.00000 0.00040 109 4YZ -0.00030 -0.00001 0.00000 0.08955 0.00002 110 10 H 1S -0.08192 -0.15063 0.00067 0.00060 0.12229 111 2S 0.04625 0.22329 -0.00062 0.00014 0.08483 112 11 H 1S 0.08192 -0.15064 0.00067 -0.00058 0.12229 113 2S -0.04625 0.22329 -0.00062 -0.00014 0.08483 114 12 H 1S -0.21850 0.16560 -0.00035 0.00041 -0.03216 115 2S 0.19220 -0.76624 0.00231 -0.00042 -0.27585 116 13 H 1S 0.33824 0.03194 0.00014 -0.00025 0.00434 117 2S -0.21527 0.53186 -0.00166 0.00031 0.14871 118 14 N 1S 0.00000 0.04431 -0.00004 0.00000 0.04618 119 2S 0.00000 0.64974 -0.00096 0.00000 0.58712 120 2PX 0.00000 0.04846 0.00013 0.00000 0.03818 121 2PY -0.00798 0.00000 0.00000 0.00013 0.00000 122 2PZ 0.00000 0.00022 0.08232 0.00000 -0.00009 123 3S 0.00000 -2.83294 0.00549 0.00001 -1.91624 124 3PX 0.00000 1.39118 -0.00233 0.00001 0.90365 125 3PY -0.63104 0.00001 0.00008 0.00065 0.00001 126 3PZ 0.00004 0.00137 0.38116 0.00000 0.00002 127 4XX 0.00000 -0.26734 0.00110 0.00000 -0.28260 128 4YY 0.00000 -0.04682 -0.00016 0.00004 0.07035 129 4ZZ 0.00000 0.32975 -0.00070 -0.00004 0.36566 130 4XY 0.62512 0.00000 0.00000 0.00022 0.00000 131 4XZ 0.00001 0.00229 0.81724 0.00000 -0.00032 132 4YZ 0.00017 0.00002 0.00000 0.57311 0.00002 133 15 O 1S 0.00343 -0.00182 0.00002 0.00001 -0.00037 134 2S -0.29037 0.07612 0.00006 0.00005 0.07675 135 2PX 0.12498 -0.00650 -0.00006 0.00003 -0.01480 136 2PY 0.16554 -0.06681 -0.00002 -0.00004 -0.05695 137 2PZ -0.00007 0.00009 0.01901 -0.01185 0.00001 138 3S 0.52507 0.00486 -0.00038 -0.00046 0.00342 139 3PX -0.25469 -0.16624 0.00028 -0.00003 -0.05595 140 3PY -0.10238 0.06392 0.00013 0.00024 0.07502 141 3PZ 0.00003 -0.00081 -0.27059 -0.15229 0.00009 142 4XX 0.23827 0.13568 0.00003 0.00031 0.03144 143 4YY -0.22901 -0.11648 0.00014 -0.00005 -0.05937 144 4ZZ -0.12290 -0.01274 0.00000 -0.00017 0.03319 145 4XY 0.13772 -0.03442 0.00012 0.00003 -0.14885 146 4XZ -0.00001 0.00002 0.03478 0.25829 -0.00005 147 4YZ 0.00021 0.00158 0.52901 0.32376 -0.00019 148 16 O 1S -0.00343 -0.00182 0.00002 -0.00001 -0.00037 149 2S 0.29037 0.07612 0.00003 -0.00005 0.07674 150 2PX -0.12498 -0.00650 -0.00006 -0.00003 -0.01480 151 2PY 0.16554 0.06681 0.00001 -0.00004 0.05695 152 2PZ 0.00006 0.00008 0.01901 0.01185 0.00001 153 3S -0.52507 0.00487 -0.00030 0.00045 0.00344 154 3PX 0.25469 -0.16624 0.00025 0.00003 -0.05595 155 3PY -0.10238 -0.06392 -0.00013 0.00024 -0.07501 156 3PZ -0.00004 -0.00081 -0.27059 0.15229 0.00010 157 4XX -0.23827 0.13568 0.00005 -0.00031 0.03145 158 4YY 0.22900 -0.11648 0.00005 0.00009 -0.05937 159 4ZZ 0.12290 -0.01274 0.00006 0.00013 0.03319 160 4XY 0.13772 0.03442 -0.00014 0.00001 0.14885 161 4XZ 0.00000 0.00002 0.03478 -0.25829 -0.00007 162 4YZ 0.00015 -0.00156 -0.52901 0.32376 0.00021 141 142 143 144 145 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.70057 2.71667 2.71794 2.75944 2.83438 1 1 C 1S -0.03125 -0.05423 -0.00357 -0.00552 -0.09022 2 2S -0.08449 -0.20006 -0.01323 -0.22279 -0.35577 3 2PX 0.05957 0.19424 0.01290 -0.30280 0.23670 4 2PY 0.07014 0.06897 0.00451 0.04009 -0.02625 5 2PZ 0.00002 0.00095 -0.01331 -0.00005 0.00000 6 3S 1.80891 3.13240 0.20728 0.73011 4.51295 7 3PX 1.08213 1.05598 0.07056 -0.41567 -0.35294 8 3PY 0.60823 0.84333 0.05547 1.37887 2.49624 9 3PZ 0.00028 0.00008 0.00292 0.00000 0.00005 10 4XX 0.48081 0.41145 0.02743 -0.44953 0.51121 11 4YY -0.29713 0.04980 0.00307 0.39352 -0.05998 12 4ZZ -0.16477 -0.33859 -0.02234 0.00390 -0.47679 13 4XY 0.12585 0.33082 0.02221 -0.24872 -0.48261 14 4XZ 0.00019 0.01485 -0.22845 -0.00005 0.00005 15 4YZ 0.00008 -0.00776 0.12331 -0.00006 0.00001 16 2 C 1S 0.01224 0.04576 0.00302 0.00969 0.08996 17 2S 0.09763 0.26992 0.01786 0.22224 0.32509 18 2PX 0.28800 0.20617 0.01374 -0.27755 0.18799 19 2PY 0.09501 0.07302 0.00488 -0.06396 -0.03738 20 2PZ 0.00002 0.00103 -0.01416 -0.00006 0.00003 21 3S -1.71774 -2.45574 -0.16260 -1.15958 -5.02693 22 3PX 0.70139 1.40770 0.09364 -0.78024 -0.41323 23 3PY -0.42238 -0.59089 -0.03875 -1.49029 -2.66040 24 3PZ -0.00005 0.00204 -0.02754 -0.00017 -0.00008 25 4XX -0.19194 -0.51390 -0.03402 0.55833 -0.48552 26 4YY 0.01286 0.18453 0.01235 -0.59037 0.01337 27 4ZZ 0.06548 0.28269 0.01855 0.04064 0.47185 28 4XY 0.38664 0.46278 0.03098 -0.26310 -0.50801 29 4XZ 0.00003 0.01870 -0.28710 0.00012 -0.00024 30 4YZ -0.00009 0.01377 -0.20726 -0.00009 -0.00015 31 3 C 1S -0.00983 0.00000 0.00000 0.01838 0.00000 32 2S 0.32450 0.00000 0.00003 0.10503 0.00000 33 2PX -0.15013 0.00000 -0.00002 -0.34394 0.00000 34 2PY 0.00000 -0.10905 -0.00761 0.00000 0.32872 35 2PZ -0.00004 0.00000 0.00000 -0.00009 -0.00001 36 3S -0.25256 -0.00002 -0.00015 -1.85824 0.00001 37 3PX -1.48999 -0.00001 -0.00015 -1.51179 0.00001 38 3PY 0.00000 1.34185 0.08840 0.00000 3.92953 39 3PZ -0.00049 -0.00004 0.00000 -0.00053 -0.00008 40 4XX 0.52940 0.00000 0.00003 0.12234 0.00000 41 4YY -0.36586 0.00000 -0.00003 -0.28614 0.00000 42 4ZZ -0.11239 0.00000 0.00000 0.02245 0.00000 43 4XY 0.00000 0.35734 0.02334 0.00000 0.15988 44 4XZ 0.00009 -0.00002 0.00000 0.00021 0.00000 45 4YZ -0.00001 -0.01445 0.23248 0.00000 0.00022 46 4 H 1S 0.17842 0.14108 0.00943 0.04766 -0.15144 47 2S -0.26050 -0.29566 -0.01960 -0.30635 -0.30638 48 5 C 1S -0.02824 0.00000 0.00000 -0.08882 0.00000 49 2S -0.25039 0.00000 -0.00002 0.01803 0.00000 50 2PX 0.16607 0.00000 0.00001 -0.12421 0.00000 51 2PY 0.00000 0.30435 0.02042 0.00000 -0.32512 52 2PZ -0.00005 -0.00001 0.00000 -0.00007 0.00001 53 3S 2.25339 0.00002 0.00020 4.78652 -0.00003 54 3PX 0.36686 -0.00001 0.00001 -0.17999 0.00001 55 3PY 0.00000 -0.38489 -0.02500 -0.00002 -4.78837 56 3PZ 0.00043 0.00001 0.00000 0.00018 0.00011 57 4XX 0.47207 0.00000 0.00004 0.40221 0.00000 58 4YY -0.49876 0.00000 -0.00006 0.08919 0.00000 59 4ZZ -0.16980 0.00000 0.00001 -0.50317 0.00000 60 4XY 0.00000 -0.05489 -0.00371 0.00000 0.25424 61 4XZ -0.00025 -0.00001 0.00000 0.00004 -0.00001 62 4YZ 0.00004 0.03059 -0.46128 -0.00001 -0.00012 63 6 C 1S -0.03125 0.05423 0.00357 -0.00552 0.09022 64 2S -0.08449 0.20006 0.01320 -0.22279 0.35577 65 2PX 0.05957 -0.19424 -0.01292 -0.30280 -0.23670 66 2PY -0.07014 0.06897 0.00449 -0.04009 -0.02625 67 2PZ 0.00002 -0.00096 0.01331 -0.00005 0.00000 68 3S 1.80890 -3.13239 -0.20688 0.73014 -4.51297 69 3PX 1.08212 -1.05599 -0.07041 -0.41565 0.35293 70 3PY -0.60823 0.84331 0.05528 -1.37887 2.49626 71 3PZ 0.00029 -0.00009 -0.00292 0.00005 -0.00013 72 4XX 0.48081 -0.41146 -0.02738 -0.44953 -0.51121 73 4YY -0.29713 -0.04980 -0.00308 0.39352 0.05998 74 4ZZ -0.16477 0.33859 0.02229 0.00389 0.47679 75 4XY -0.12585 0.33082 0.02223 0.24871 -0.48262 76 4XZ 0.00017 -0.01486 0.22845 -0.00006 -0.00003 77 4YZ -0.00008 -0.00776 0.12331 0.00004 0.00003 78 7 C 1S 0.01224 -0.04576 -0.00302 0.00970 -0.08996 79 2S 0.09763 -0.26992 -0.01782 0.22224 -0.32510 80 2PX 0.28800 -0.20618 -0.01371 -0.27755 -0.18799 81 2PY -0.09501 0.07302 0.00486 0.06396 -0.03738 82 2PZ 0.00002 -0.00103 0.01416 -0.00006 -0.00003 83 3S -1.71772 2.45573 0.16229 -1.15958 5.02695 84 3PX 0.70138 -1.40771 -0.09354 -0.78021 0.41323 85 3PY 0.42238 -0.59087 -0.03862 1.49027 -2.66042 86 3PZ -0.00007 -0.00202 0.02754 -0.00023 0.00018 87 4XX -0.19193 0.51391 0.03402 0.55833 0.48552 88 4YY 0.01286 -0.18454 -0.01238 -0.59037 -0.01336 89 4ZZ 0.06548 -0.28269 -0.01853 0.04064 -0.47185 90 4XY -0.38664 0.46279 0.03094 0.26309 -0.50801 91 4XZ 0.00001 -0.01872 0.28710 0.00011 0.00026 92 4YZ 0.00012 0.01377 -0.20726 0.00012 -0.00017 93 8 H 1S 0.04221 -0.19321 -0.01281 0.06935 0.13874 94 2S 0.26077 0.33976 0.02252 0.27220 0.32456 95 9 N 1S 0.02270 0.00000 0.00000 0.02445 0.00000 96 2S 0.04567 0.00000 0.00000 0.16431 0.00000 97 2PX -0.18956 0.00000 -0.00001 -0.01839 0.00000 98 2PY 0.00000 0.06026 0.00402 0.00000 0.05998 99 2PZ -0.00009 0.00000 0.00000 -0.00012 0.00000 100 3S -1.06973 -0.00001 -0.00006 -0.96968 0.00000 101 3PX -0.60473 0.00000 -0.00004 -0.62122 0.00000 102 3PY 0.00000 -0.86311 -0.05776 0.00000 -1.11608 103 3PZ -0.00010 0.00003 0.00000 0.00012 0.00004 104 4XX -0.42991 0.00000 -0.00003 -0.22585 0.00000 105 4YY 0.28138 0.00000 0.00002 0.09413 0.00000 106 4ZZ 0.09901 0.00000 0.00000 0.16838 0.00000 107 4XY 0.00000 0.42100 0.02824 0.00000 -0.18683 108 4XZ -0.00051 -0.00003 0.00000 -0.00005 0.00000 109 4YZ 0.00000 0.00061 -0.03752 0.00000 -0.00100 110 10 H 1S -0.04941 -0.38783 -0.02610 0.03139 -0.12783 111 2S -0.02300 -0.10713 -0.00719 -0.13211 -0.24580 112 11 H 1S -0.04941 0.38783 0.02608 0.03138 0.12783 113 2S -0.02300 0.10713 0.00718 -0.13211 0.24580 114 12 H 1S 0.04221 0.19321 0.01282 0.06934 -0.13875 115 2S 0.26077 -0.33976 -0.02247 0.27221 -0.32456 116 13 H 1S 0.17842 -0.14108 -0.00941 0.04766 0.15144 117 2S -0.26050 0.29566 0.01955 -0.30635 0.30639 118 14 N 1S 0.03090 0.00000 0.00000 0.01451 0.00000 119 2S 0.43868 0.00000 0.00003 0.51714 0.00000 120 2PX 0.24907 0.00000 0.00002 0.22989 0.00000 121 2PY 0.00000 -0.05538 -0.00355 0.00000 0.01519 122 2PZ -0.00012 0.00000 0.00000 -0.00011 0.00000 123 3S -0.01599 0.00001 0.00002 -0.23317 0.00000 124 3PX 1.76368 0.00000 0.00013 1.55048 0.00000 125 3PY 0.00000 0.17152 0.01154 0.00001 2.30385 126 3PZ -0.00051 0.00000 0.00000 -0.00020 -0.00007 127 4XX 0.13617 0.00000 0.00001 -0.17152 0.00000 128 4YY -0.09267 0.00000 0.00005 0.17214 0.00000 129 4ZZ 0.08935 0.00000 -0.00005 0.04130 0.00000 130 4XY 0.00000 0.32316 0.02135 0.00000 0.03573 131 4XZ -0.00087 -0.00002 0.00000 -0.00049 0.00000 132 4YZ -0.00006 -0.06003 0.89499 -0.00002 0.00008 133 15 O 1S 0.01243 0.00554 0.00037 0.01210 -0.00025 134 2S 0.34082 -0.21564 -0.01399 0.16599 0.14507 135 2PX -0.02445 0.09033 0.00588 0.04831 0.04280 136 2PY -0.04384 0.08676 0.00557 -0.02445 0.02375 137 2PZ 0.00002 0.00209 -0.03166 0.00000 0.00004 138 3S -1.11964 0.16441 0.01034 -0.76910 -1.22026 139 3PX -0.03886 -0.19977 -0.01313 -0.09520 0.23755 140 3PY 0.65415 -0.00004 0.00023 0.58325 0.43158 141 3PZ 0.00011 0.01453 -0.21676 -0.00004 -0.00040 142 4XX 0.33474 0.19259 0.01295 0.23144 0.04318 143 4YY -0.43590 -0.12034 -0.00784 -0.32845 -0.07831 144 4ZZ 0.14682 -0.08873 -0.00605 0.10449 -0.03988 145 4XY 0.00339 0.06023 0.00405 -0.19450 -0.11741 146 4XZ -0.00018 -0.02410 0.35867 -0.00004 0.00019 147 4YZ -0.00028 -0.03115 0.46483 -0.00004 0.00016 148 16 O 1S 0.01243 -0.00554 -0.00037 0.01210 0.00025 149 2S 0.34083 0.21564 0.01404 0.16598 -0.14507 150 2PX -0.02445 -0.09032 -0.00589 0.04831 -0.04280 151 2PY 0.04384 0.08676 0.00558 0.02445 0.02375 152 2PZ 0.00001 -0.00210 0.03165 0.00000 -0.00004 153 3S -1.11964 -0.16441 -0.01052 -0.76908 1.22026 154 3PX -0.03886 0.19977 0.01313 -0.09521 -0.23755 155 3PY -0.65415 -0.00004 0.00015 -0.58325 0.43159 156 3PZ 0.00012 -0.01452 0.21677 0.00000 0.00036 157 4XX 0.33474 -0.19259 -0.01289 0.23145 -0.04318 158 4YY -0.43590 0.12034 0.00783 -0.32845 0.07831 159 4ZZ 0.14682 0.08873 0.00601 0.10449 0.03988 160 4XY -0.00339 0.06023 0.00402 0.19449 -0.11741 161 4XZ -0.00012 0.02409 -0.35867 -0.00004 -0.00018 162 4YZ 0.00026 -0.03115 0.46483 0.00007 0.00016 146 147 148 149 150 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.86906 2.90516 2.92460 3.02966 3.07318 1 1 C 1S 0.07573 -0.00039 0.04795 -0.01473 -0.04038 2 2S 0.52689 0.01898 0.24343 0.09796 -0.06905 3 2PX -0.15096 0.00250 -0.00612 -0.19223 0.04027 4 2PY -0.01874 0.04723 -0.04159 0.27182 0.07847 5 2PZ -0.00004 0.00002 0.00000 -0.00001 0.00000 6 3S -6.28168 0.28247 -2.66031 0.79602 2.75552 7 3PX -1.90997 -0.00263 -0.69498 -1.07064 0.99840 8 3PY -2.73252 0.07133 -1.61469 0.83683 1.00442 9 3PZ -0.00023 -0.00004 -0.00009 -0.00012 0.00016 10 4XX -0.20391 -0.02022 -0.15597 -0.32431 0.24917 11 4YY -0.24314 0.04987 -0.06516 0.48536 -0.10900 12 4ZZ 0.35692 0.01316 0.23350 -0.07085 -0.17443 13 4XY -0.16778 -0.00231 0.03812 -0.33413 -0.16868 14 4XZ -0.00009 -0.00006 -0.00006 -0.00023 0.00006 15 4YZ -0.00005 0.00004 0.00000 0.00010 -0.00002 16 2 C 1S -0.08412 -0.01577 -0.05586 -0.00231 0.03279 17 2S -0.48237 0.04990 -0.32894 0.15355 0.09945 18 2PX -0.00722 -0.00861 -0.09425 -0.07920 0.11161 19 2PY 0.10382 0.04540 0.03443 0.13477 0.03156 20 2PZ 0.00000 -0.00004 -0.00002 -0.00001 0.00002 21 3S 6.23050 -0.72664 3.23604 0.26900 -2.38852 22 3PX -2.29442 0.00749 -0.07119 -0.61511 1.33162 23 3PY 2.97256 -0.15898 1.50828 -0.40446 -1.03217 24 3PZ -0.00036 0.00010 -0.00009 -0.00010 0.00027 25 4XX 0.34654 -0.04996 0.09354 0.07516 -0.15577 26 4YY 0.08703 0.11948 0.20209 0.06550 0.03974 27 4ZZ -0.38903 -0.10528 -0.29588 -0.02432 0.14698 28 4XY -0.02828 0.09748 0.00858 -0.05542 0.00183 29 4XZ 0.00012 0.00000 0.00006 -0.00008 -0.00006 30 4YZ 0.00005 0.00000 -0.00005 -0.00007 0.00006 31 3 C 1S -0.11394 0.00000 -0.04727 0.00000 0.02668 32 2S -0.27350 0.00000 -0.17249 0.00000 0.21249 33 2PX -0.33785 0.00000 0.03845 0.00000 -0.07344 34 2PY 0.00000 0.00723 0.00000 0.29809 0.00000 35 2PZ -0.00016 0.00000 -0.00001 0.00000 -0.00001 36 3S 6.96912 0.00002 3.31622 -0.00001 -1.87977 37 3PX 2.14403 0.00001 1.43228 -0.00001 -1.57225 38 3PY 0.00000 0.24794 0.00000 2.05575 -0.00001 39 3PZ 0.00015 -0.00001 0.00025 -0.00005 -0.00035 40 4XX 0.85022 0.00000 0.05998 0.00000 0.22861 41 4YY -0.30119 0.00000 0.15312 0.00000 -0.37125 42 4ZZ -0.61573 0.00000 -0.22111 0.00000 0.10462 43 4XY 0.00000 0.15145 0.00000 1.02138 0.00000 44 4XZ 0.00058 0.00000 0.00011 -0.00002 0.00004 45 4YZ -0.00001 0.00014 -0.00001 0.00063 0.00001 46 4 H 1S 0.04204 -0.01746 -0.11436 -0.03024 -0.07667 47 2S 0.90532 0.02809 0.22968 -0.01168 -0.35080 48 5 C 1S 0.07143 0.00000 0.12164 0.00000 -0.00397 49 2S 0.43649 0.00000 0.10280 0.00000 -0.15831 50 2PX 0.09239 0.00000 -0.14266 0.00000 0.21261 51 2PY 0.00000 0.14049 0.00000 -0.00684 0.00000 52 2PZ 0.00003 0.00000 -0.00004 0.00000 0.00010 53 3S -5.93995 -0.00002 -5.79097 0.00002 0.57762 54 3PX 3.28870 0.00001 -0.24250 0.00000 -2.10950 55 3PY 0.00001 -1.41823 0.00001 -0.41817 0.00000 56 3PZ 0.00040 0.00004 0.00017 0.00001 -0.00049 57 4XX -0.00543 0.00000 -0.55670 0.00000 0.36458 58 4YY -0.31961 0.00000 0.17523 0.00000 -0.07199 59 4ZZ 0.32763 0.00000 0.61666 0.00000 -0.00332 60 4XY 0.00000 -0.33509 0.00000 -0.41990 0.00000 61 4XZ 0.00001 0.00001 -0.00027 0.00001 0.00022 62 4YZ 0.00002 -0.00011 0.00001 -0.00018 0.00000 63 6 C 1S 0.07573 0.00039 0.04795 0.01473 -0.04038 64 2S 0.52689 -0.01898 0.24343 -0.09796 -0.06905 65 2PX -0.15096 -0.00250 -0.00612 0.19223 0.04027 66 2PY 0.01874 0.04723 0.04159 0.27182 -0.07847 67 2PZ -0.00004 -0.00002 0.00000 0.00000 0.00000 68 3S -6.28168 -0.28251 -2.66030 -0.79600 2.75552 69 3PX -1.90997 0.00262 -0.69498 1.07065 0.99839 70 3PY 2.73251 0.07134 1.61469 0.83682 -1.00442 71 3PZ -0.00032 0.00004 -0.00014 0.00010 0.00020 72 4XX -0.20391 0.02022 -0.15597 0.32431 0.24917 73 4YY -0.24314 -0.04987 -0.06517 -0.48536 -0.10900 74 4ZZ 0.35691 -0.01316 0.23350 0.07085 -0.17443 75 4XY 0.16778 -0.00231 -0.03812 -0.33413 0.16869 76 4XZ -0.00010 0.00007 -0.00006 0.00024 0.00006 77 4YZ 0.00007 0.00004 0.00001 0.00013 0.00002 78 7 C 1S -0.08412 0.01577 -0.05586 0.00231 0.03279 79 2S -0.48236 -0.04990 -0.32894 -0.15354 0.09946 80 2PX -0.00722 0.00861 -0.09425 0.07920 0.11161 81 2PY -0.10382 0.04540 -0.03443 0.13477 -0.03156 82 2PZ 0.00001 0.00004 -0.00001 0.00000 0.00002 83 3S 6.23049 0.72668 3.23601 -0.26903 -2.38852 84 3PX -2.29441 -0.00751 -0.07119 0.61511 1.33161 85 3PY -2.97256 -0.15900 -1.50827 -0.40444 1.03217 86 3PZ -0.00024 -0.00010 -0.00004 0.00011 0.00022 87 4XX 0.34654 0.04996 0.09354 -0.07516 -0.15577 88 4YY 0.08703 -0.11948 0.20208 -0.06550 0.03974 89 4ZZ -0.38903 0.10528 -0.29587 0.02432 0.14698 90 4XY 0.02828 0.09748 -0.00858 -0.05542 -0.00183 91 4XZ 0.00012 0.00000 0.00006 0.00009 -0.00006 92 4YZ -0.00008 0.00001 0.00002 -0.00007 -0.00005 93 8 H 1S 0.07940 -0.01273 -0.04372 -0.01178 0.08923 94 2S -0.73030 0.00490 -0.40116 0.04705 0.24017 95 9 N 1S 0.06555 0.00000 0.01250 0.00000 -0.00130 96 2S 0.13958 0.00000 0.04050 0.00000 0.00293 97 2PX -0.26467 0.00000 -0.02101 0.00000 -0.08398 98 2PY 0.00000 0.01088 0.00000 0.04114 0.00000 99 2PZ -0.00018 0.00000 0.00000 0.00000 -0.00004 100 3S -1.16387 0.00000 -0.06246 0.00000 -0.48562 101 3PX -0.95893 0.00000 -0.08186 0.00000 -0.21048 102 3PY 0.00000 -0.12672 0.00000 -0.55445 0.00000 103 3PZ -0.00010 0.00001 -0.00010 0.00003 -0.00002 104 4XX -0.66772 0.00000 -0.06329 0.00000 -0.13002 105 4YY 0.35749 0.00000 0.02508 0.00000 0.07291 106 4ZZ 0.41471 0.00000 0.08767 0.00000 -0.03883 107 4XY 0.00000 0.11985 0.00000 0.58520 0.00000 108 4XZ -0.00037 0.00000 0.00004 -0.00002 -0.00015 109 4YZ 0.00000 -0.00031 0.00000 -0.00122 0.00000 110 10 H 1S 0.02933 -0.07889 0.02584 -0.33310 -0.02546 111 2S -0.06816 -0.01016 0.01961 -0.06209 -0.01793 112 11 H 1S 0.02933 0.07889 0.02584 0.33310 -0.02547 113 2S -0.06816 0.01016 0.01961 0.06209 -0.01793 114 12 H 1S 0.07940 0.01273 -0.04372 0.01178 0.08923 115 2S -0.73030 -0.00490 -0.40116 -0.04705 0.24017 116 13 H 1S 0.04204 0.01746 -0.11436 0.03024 -0.07667 117 2S 0.90532 -0.02809 0.22968 0.01167 -0.35080 118 14 N 1S 0.01909 0.00000 -0.13060 0.00000 -0.03833 119 2S -0.27457 0.00000 0.02226 0.00000 0.06151 120 2PX -0.18476 0.00000 0.35678 0.00000 0.30435 121 2PY 0.00000 0.90432 0.00000 -0.23881 0.00000 122 2PZ 0.00012 -0.00003 -0.00020 0.00001 -0.00007 123 3S -2.21293 -0.00002 5.99076 -0.00002 2.05756 124 3PX -0.74242 0.00001 -0.16288 0.00000 -1.01567 125 3PY -0.00002 4.20705 0.00000 -0.23265 0.00000 126 3PZ 0.00042 -0.00015 -0.00103 0.00001 -0.00009 127 4XX -0.09154 0.00000 0.44317 -0.00001 -0.95307 128 4YY -0.14266 0.00000 0.36489 0.00000 1.18978 129 4ZZ 0.16137 0.00000 -0.91689 0.00000 -0.24605 130 4XY 0.00000 0.54656 0.00000 -0.65624 0.00000 131 4XZ 0.00025 -0.00002 -0.00002 0.00002 0.00025 132 4YZ 0.00002 -0.00078 -0.00005 -0.00004 -0.00006 133 15 O 1S -0.00593 -0.00958 0.02292 0.00193 -0.02536 134 2S -0.33860 0.93598 0.56122 0.03770 0.01709 135 2PX 0.00403 0.02882 0.04017 -0.07400 0.14685 136 2PY -0.01804 0.05392 0.12347 -0.13992 0.19836 137 2PZ 0.00001 0.00007 -0.00006 0.00006 -0.00010 138 3S 1.18772 -3.57551 -2.38664 0.20828 -0.14514 139 3PX -0.19545 1.14591 0.67378 0.00152 0.52313 140 3PY -0.68737 1.57346 1.24623 -0.23459 0.08862 141 3PZ 0.00011 -0.00068 -0.00024 0.00010 -0.00012 142 4XX -0.10453 -0.08180 0.10005 -0.16350 -0.57660 143 4YY 0.35906 -0.66637 -0.57702 0.35979 0.07172 144 4ZZ -0.17009 0.27146 0.34575 -0.01656 0.01663 145 4XY 0.18267 -0.71195 -0.50099 0.07221 -0.64499 146 4XZ 0.00000 0.00017 0.00017 -0.00005 0.00036 147 4YZ -0.00010 0.00018 0.00036 -0.00021 0.00021 148 16 O 1S -0.00593 0.00958 0.02292 -0.00193 -0.02536 149 2S -0.33860 -0.93598 0.56122 -0.03771 0.01709 150 2PX 0.00403 -0.02882 0.04017 0.07400 0.14685 151 2PY 0.01804 0.05392 -0.12348 -0.13992 -0.19836 152 2PZ 0.00001 -0.00008 -0.00005 -0.00005 -0.00008 153 3S 1.18770 3.57553 -2.38663 -0.20827 -0.14514 154 3PX -0.19544 -1.14591 0.67377 -0.00152 0.52313 155 3PY 0.68736 1.57347 -1.24623 -0.23459 -0.08862 156 3PZ 0.00006 0.00056 -0.00014 -0.00008 -0.00012 157 4XX -0.10453 0.08180 0.10006 0.16349 -0.57660 158 4YY 0.35906 0.66638 -0.57703 -0.35978 0.07172 159 4ZZ -0.17009 -0.27146 0.34575 0.01656 0.01663 160 4XY -0.18267 -0.71195 0.50098 0.07221 0.64499 161 4XZ 0.00001 -0.00012 0.00013 0.00004 0.00031 162 4YZ 0.00006 0.00010 -0.00028 -0.00017 -0.00021 151 152 153 154 155 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.20925 3.41728 3.73558 3.80310 3.93934 1 1 C 1S 0.00677 0.06702 0.00536 0.02935 -0.03573 2 2S 0.10776 -0.00571 0.20837 0.07452 0.17489 3 2PX 0.25750 -0.06133 -0.00547 -0.00124 0.03205 4 2PY -0.12009 -0.06821 -0.00211 0.01166 0.05021 5 2PZ 0.00004 0.00000 -0.00001 -0.00004 0.00001 6 3S -0.50715 -3.43134 -1.14024 -1.35545 1.79329 7 3PX 0.79093 -0.99951 -0.62461 -0.53611 0.67490 8 3PY -0.79285 -1.62717 -0.23087 -0.92666 0.44915 9 3PZ 0.00009 -0.00020 -0.00009 0.00004 0.00011 10 4XX 0.32734 -0.34222 -0.12624 0.05351 -0.11910 11 4YY -0.35761 0.20169 -0.04594 -0.01967 -0.09285 12 4ZZ 0.01974 0.27991 0.01866 0.12618 -0.12363 13 4XY 0.13995 0.55680 -0.00393 -0.03227 0.00813 14 4XZ 0.00010 -0.00012 -0.00003 -0.00004 0.00001 15 4YZ -0.00002 0.00008 0.00000 -0.00001 0.00001 16 2 C 1S -0.00763 -0.06556 0.01533 -0.00936 0.02592 17 2S -0.01805 0.01551 0.01188 0.05389 0.09242 18 2PX 0.29141 -0.03941 0.01435 -0.02226 0.00602 19 2PY 0.25720 0.10056 -0.01124 0.03467 0.00860 20 2PZ 0.00002 -0.00001 0.00000 0.00002 0.00001 21 3S 0.60230 3.43137 0.24947 0.88731 -1.99846 22 3PX 0.80920 -1.03038 -0.75469 -0.10501 1.19230 23 3PY 0.86654 1.63342 -0.37153 0.34202 -0.93749 24 3PZ 0.00015 -0.00015 -0.00004 -0.00012 0.00018 25 4XX -0.41111 0.35352 0.11078 -0.02700 0.04955 26 4YY 0.54297 -0.19589 -0.09222 -0.01244 0.00092 27 4ZZ -0.03471 -0.27495 0.09386 -0.02091 0.10451 28 4XY 0.20786 0.58672 -0.02191 0.03969 0.10142 29 4XZ -0.00005 0.00009 0.00001 0.00000 -0.00002 30 4YZ 0.00003 0.00011 0.00003 -0.00001 0.00002 31 3 C 1S 0.00000 -0.04357 -0.02370 -0.06342 -0.03006 32 2S 0.00000 -0.23303 0.07574 0.26568 0.40135 33 2PX 0.00000 0.17974 -0.04207 -0.24103 0.11822 34 2PY -0.17014 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00003 -0.00003 -0.00012 0.00005 36 3S 0.00001 3.02080 0.36842 -0.12885 -0.21123 37 3PX 0.00001 2.16477 0.61897 2.72938 -1.52058 38 3PY -1.39825 0.00000 0.00000 0.00000 0.00002 39 3PZ 0.00003 0.00054 0.00010 0.00049 -0.00033 40 4XX 0.00000 -0.46560 -0.01790 0.00587 -0.23647 41 4YY 0.00000 0.71583 -0.04918 -0.19772 -0.17877 42 4ZZ 0.00000 -0.16144 -0.08451 -0.20339 -0.13910 43 4XY -0.52533 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00001 -0.00010 0.00005 0.00018 -0.00005 45 4YZ -0.00025 -0.00002 0.00000 0.00000 0.00000 46 4 H 1S -0.01744 0.26409 0.07671 0.00564 -0.05351 47 2S 0.08114 0.31125 -0.11094 0.04573 -0.30339 48 5 C 1S 0.00000 0.05060 0.04220 -0.03475 -0.06983 49 2S 0.00000 0.10533 -0.33493 0.38553 0.37172 50 2PX 0.00000 0.18733 0.03615 0.02007 0.17073 51 2PY 0.28761 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00005 0.00001 0.00000 0.00005 53 3S 0.00001 -3.28653 0.11353 -1.06526 -0.98630 54 3PX 0.00001 2.00026 -0.98536 0.09072 -3.78205 55 3PY 1.53588 0.00000 0.00000 0.00000 -0.00007 56 3PZ -0.00003 0.00027 -0.00042 0.00012 -0.00058 57 4XX 0.00000 0.58993 0.19445 -0.14079 -0.15567 58 4YY 0.00000 -0.76044 0.20860 -0.23628 -0.30813 59 4ZZ 0.00000 0.21523 0.22590 -0.14597 -0.22725 60 4XY -1.00040 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00002 0.00010 -0.00002 0.00001 0.00007 62 4YZ -0.00016 0.00002 0.00000 0.00000 0.00000 63 6 C 1S -0.00677 0.06702 0.00536 0.02935 -0.03573 64 2S -0.10776 -0.00571 0.20837 0.07452 0.17489 65 2PX -0.25750 -0.06133 -0.00547 -0.00124 0.03205 66 2PY -0.12009 0.06821 0.00211 -0.01166 -0.05021 67 2PZ -0.00004 0.00000 -0.00001 -0.00004 0.00001 68 3S 0.50713 -3.43135 -1.14024 -1.35546 1.79328 69 3PX -0.79093 -0.99951 -0.62461 -0.53611 0.67492 70 3PY -0.79284 1.62717 0.23087 0.92666 -0.44912 71 3PZ -0.00006 -0.00025 -0.00010 0.00000 0.00012 72 4XX -0.32734 -0.34222 -0.12624 0.05351 -0.11911 73 4YY 0.35761 0.20169 -0.04594 -0.01967 -0.09285 74 4ZZ -0.01974 0.27991 0.01866 0.12618 -0.12363 75 4XY 0.13995 -0.55680 0.00393 0.03227 -0.00813 76 4XZ -0.00011 -0.00010 -0.00003 -0.00004 0.00001 77 4YZ -0.00004 -0.00008 0.00000 0.00002 -0.00001 78 7 C 1S 0.00763 -0.06556 0.01533 -0.00936 0.02592 79 2S 0.01805 0.01551 0.01188 0.05388 0.09242 80 2PX -0.29141 -0.03941 0.01435 -0.02226 0.00602 81 2PY 0.25720 -0.10056 0.01124 -0.03467 -0.00860 82 2PZ -0.00003 0.00000 0.00000 0.00002 0.00001 83 3S -0.60229 3.43137 0.24947 0.88732 -1.99838 84 3PX -0.80921 -1.03038 -0.75468 -0.10501 1.19235 85 3PY 0.86653 -1.63342 0.37153 -0.34203 0.93745 86 3PZ -0.00018 -0.00009 -0.00004 -0.00011 0.00014 87 4XX 0.41111 0.35352 0.11078 -0.02700 0.04954 88 4YY -0.54297 -0.19589 -0.09222 -0.01244 0.00092 89 4ZZ 0.03471 -0.27495 0.09386 -0.02091 0.10451 90 4XY 0.20786 -0.58672 0.02191 -0.03969 -0.10142 91 4XZ 0.00004 0.00011 0.00001 0.00000 -0.00001 92 4YZ 0.00006 -0.00011 -0.00002 0.00001 -0.00002 93 8 H 1S 0.02411 -0.24713 0.01561 -0.03205 0.01202 94 2S -0.07873 -0.30586 -0.13038 -0.26947 0.06714 95 9 N 1S 0.00000 0.00226 -0.05115 -0.49658 0.13836 96 2S 0.00000 0.01393 0.12392 0.79210 -0.14096 97 2PX 0.00000 0.14721 0.00631 -0.08172 0.04225 98 2PY -0.02307 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00009 -0.00006 -0.00037 0.00011 100 3S 0.00000 0.59227 0.58087 5.27095 -1.93230 101 3PX 0.00000 0.31702 0.02243 0.94010 -0.40485 102 3PY 0.30100 0.00000 0.00000 0.00000 0.00000 103 3PZ -0.00001 -0.00006 0.00023 0.00161 -0.00057 104 4XX 0.00000 0.22966 -0.19187 -1.50441 0.43082 105 4YY 0.00000 -0.09654 -0.17255 -1.57384 0.42734 106 4ZZ 0.00000 0.03875 -0.14121 -1.59035 0.42907 107 4XY -0.26205 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00001 0.00022 0.00001 0.00013 0.00000 109 4YZ 0.00052 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.14781 0.03261 0.02295 0.12082 -0.01878 111 2S 0.04653 0.05391 -0.08593 -0.49695 0.14051 112 11 H 1S -0.14781 0.03261 0.02295 0.12082 -0.01878 113 2S -0.04653 0.05391 -0.08593 -0.49695 0.14051 114 12 H 1S -0.02411 -0.24713 0.01561 -0.03205 0.01202 115 2S 0.07873 -0.30586 -0.13038 -0.26947 0.06713 116 13 H 1S 0.01744 0.26409 0.07671 0.00564 -0.05351 117 2S -0.08113 0.31125 -0.11094 0.04573 -0.30339 118 14 N 1S 0.00000 0.01672 -0.11568 -0.10256 -0.50767 119 2S 0.00000 -0.00313 0.28442 0.12281 0.38436 120 2PX 0.00000 0.13792 0.02859 -0.03207 -0.07606 121 2PY -0.18616 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00001 0.00002 0.00004 0.00004 0.00018 123 3S -0.00002 -0.82815 -2.58572 1.23324 5.95526 124 3PX 0.00001 -0.01094 -2.16562 -0.08996 -2.09760 125 3PY -0.08872 0.00000 -0.00001 0.00000 0.00011 126 3PZ 0.00000 0.00013 0.00073 -0.00022 -0.00070 127 4XX 0.00000 -0.39083 -0.35373 -0.30797 -1.48537 128 4YY 0.00000 0.36105 -0.68832 -0.38754 -1.91068 129 4ZZ 0.00000 0.04357 -0.17838 -0.33505 -1.54937 130 4XY -0.80439 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00003 0.00001 0.00014 0.00002 0.00015 132 4YZ -0.00020 -0.00001 0.00002 0.00000 0.00002 133 15 O 1S 0.02029 -0.00789 -0.35747 0.05809 0.07614 134 2S 0.12235 -0.08691 -0.18183 0.02782 0.02525 135 2PX -0.07722 0.05861 0.03776 -0.04166 -0.15114 136 2PY -0.19892 0.04848 -0.00763 -0.05970 -0.22998 137 2PZ 0.00008 -0.00002 0.00001 0.00001 0.00005 138 3S -0.15338 0.24717 4.50552 -0.67038 -0.79566 139 3PX 0.10202 0.03115 -0.52902 0.08753 0.20684 140 3PY -0.08888 -0.12256 -1.31276 0.09895 -0.16642 141 3PZ 0.00010 0.00000 0.00028 0.00003 0.00021 142 4XX -0.14443 -0.14414 -1.18347 0.20208 0.27900 143 4YY 0.42668 0.07788 -0.81508 0.24675 0.65007 144 4ZZ 0.06894 -0.04714 -1.30079 0.17771 0.13957 145 4XY -0.01106 -0.12407 0.25876 0.01543 0.15718 146 4XZ -0.00007 0.00008 -0.00001 -0.00002 -0.00007 147 4YZ -0.00027 0.00000 -0.00019 -0.00004 -0.00026 148 16 O 1S -0.02029 -0.00789 -0.35747 0.05809 0.07613 149 2S -0.12235 -0.08691 -0.18183 0.02781 0.02523 150 2PX 0.07721 0.05861 0.03776 -0.04166 -0.15114 151 2PY -0.19892 -0.04848 0.00763 0.05970 0.22998 152 2PZ -0.00007 -0.00002 0.00001 0.00001 0.00003 153 3S 0.15338 0.24717 4.50549 -0.67037 -0.79540 154 3PX -0.10203 0.03115 -0.52901 0.08753 0.20679 155 3PY -0.08887 0.12256 1.31275 -0.09894 0.16649 156 3PZ -0.00009 -0.00001 0.00018 0.00004 0.00020 157 4XX 0.14443 -0.14414 -1.18346 0.20208 0.27896 158 4YY -0.42668 0.07788 -0.81508 0.24675 0.65003 159 4ZZ -0.06894 -0.04714 -1.30079 0.17770 0.13951 160 4XY -0.01106 0.12407 -0.25876 -0.01543 -0.15719 161 4XZ 0.00007 0.00007 0.00001 -0.00002 -0.00006 162 4YZ -0.00024 -0.00001 0.00014 0.00004 0.00021 156 157 158 159 160 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.98480 4.07198 4.10142 4.14492 4.30897 1 1 C 1S 0.00044 -0.22335 -0.24315 0.10031 0.24735 2 2S -0.06673 1.51074 1.50688 -0.56469 -1.39427 3 2PX 0.00074 0.00409 0.07185 0.18090 0.16089 4 2PY -0.00435 0.03846 -0.07227 -0.03892 0.06683 5 2PZ 0.00001 0.00001 0.00002 0.00002 0.00002 6 3S 0.27857 0.18196 0.63170 0.10272 -1.81879 7 3PX -0.70416 -0.12061 -0.00331 0.07482 -0.20040 8 3PY 0.81444 -0.22487 0.10444 0.23674 -0.36590 9 3PZ -0.00018 -0.00005 -0.00002 0.00004 -0.00002 10 4XX -0.00063 -0.84847 -0.86587 0.50672 1.16724 11 4YY 0.04683 -0.83857 -0.96870 0.28092 0.95576 12 4ZZ 0.01708 -0.86881 -0.94718 0.38701 0.91939 13 4XY -0.03306 -0.03161 0.03354 0.03039 -0.05512 14 4XZ -0.00003 0.00000 0.00001 0.00002 0.00005 15 4YZ -0.00001 -0.00001 0.00000 0.00001 -0.00001 16 2 C 1S 0.01181 -0.16920 -0.24094 -0.20788 -0.24911 17 2S 0.03761 1.12979 1.50036 1.28542 1.40158 18 2PX -0.02811 -0.07910 -0.07317 0.14749 0.16389 19 2PY -0.02460 0.02199 -0.07431 0.03632 -0.06603 20 2PZ -0.00008 -0.00001 -0.00001 0.00002 0.00003 21 3S -2.38242 0.70724 0.52912 0.29857 1.88429 22 3PX -1.39033 -0.06558 -0.05217 0.18899 -0.19139 23 3PY -1.51046 0.18425 0.02283 -0.21115 0.38086 24 3PZ -0.00003 0.00001 0.00000 0.00004 -0.00004 25 4XX 0.04234 -0.58687 -0.85982 -0.91064 -1.17236 26 4YY -0.03185 -0.65128 -0.96722 -0.71930 -0.96590 27 4ZZ 0.03204 -0.65240 -0.93803 -0.79843 -0.92405 28 4XY -0.05696 0.01195 -0.03155 0.03545 -0.05416 29 4XZ 0.00001 0.00001 0.00001 -0.00002 -0.00004 30 4YZ -0.00003 0.00000 0.00000 0.00001 -0.00001 31 3 C 1S 0.00000 -0.22123 0.00000 0.24532 0.00000 32 2S -0.00001 1.43114 0.00000 -1.41127 0.00000 33 2PX 0.00000 0.12004 0.00000 -0.00940 0.00000 34 2PY 0.00919 0.00000 -0.16651 0.00000 0.17826 35 2PZ 0.00000 0.00005 0.00000 -0.00004 0.00000 36 3S 0.00001 0.46970 0.00000 -0.52528 0.00000 37 3PX 0.00003 0.42183 0.00000 -1.11964 0.00000 38 3PY 1.20898 0.00000 0.02869 0.00000 -0.46355 39 3PZ -0.00003 0.00015 0.00000 -0.00031 0.00001 40 4XX 0.00001 -0.97469 0.00000 1.07373 0.00000 41 4YY 0.00000 -0.69760 0.00000 0.83762 0.00000 42 4ZZ 0.00000 -0.84393 0.00000 0.92801 0.00000 43 4XY 0.05837 0.00000 -0.14673 0.00000 0.13741 44 4XZ 0.00000 -0.00008 0.00000 0.00011 0.00000 45 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00002 46 4 H 1S 0.07647 0.08413 0.10614 0.05506 0.08455 47 2S -0.24156 -0.09896 -0.16342 -0.23535 -0.14479 48 5 C 1S 0.00000 -0.09136 0.00000 -0.25626 0.00000 49 2S 0.00000 0.74744 0.00000 1.63384 0.00000 50 2PX 0.00000 -0.12005 0.00000 -0.05092 0.00000 51 2PY 0.01055 0.00000 -0.17453 0.00000 -0.19524 52 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 53 3S 0.00003 -0.12756 0.00000 -0.09483 0.00000 54 3PX 0.00008 0.63739 0.00000 -1.23112 0.00000 55 3PY -4.73306 0.00000 -0.14913 0.00001 0.55523 56 3PZ 0.00012 0.00009 0.00000 -0.00024 -0.00001 57 4XX 0.00000 -0.43732 0.00000 -1.12985 0.00000 58 4YY 0.00001 -0.28868 0.00000 -0.85404 0.00000 59 4ZZ 0.00000 -0.36371 0.00000 -0.98156 0.00000 60 4XY -0.08221 0.00000 0.13839 0.00000 0.13076 61 4XZ 0.00001 -0.00002 0.00000 -0.00003 0.00000 62 4YZ -0.00013 0.00000 0.00002 0.00000 0.00003 63 6 C 1S -0.00043 -0.22335 0.24315 0.10031 -0.24735 64 2S 0.06672 1.51074 -1.50688 -0.56469 1.39428 65 2PX -0.00074 0.00409 -0.07185 0.18090 -0.16089 66 2PY -0.00434 -0.03846 -0.07227 0.03892 0.06683 67 2PZ -0.00001 0.00001 -0.00002 0.00002 -0.00002 68 3S -0.27865 0.18196 -0.63170 0.10272 1.81879 69 3PX 0.70413 -0.12061 0.00331 0.07481 0.20040 70 3PY 0.81446 0.22487 0.10444 -0.23674 -0.36590 71 3PZ 0.00016 -0.00006 0.00002 0.00005 0.00004 72 4XX 0.00063 -0.84847 0.86587 0.50673 -1.16724 73 4YY -0.04683 -0.83857 0.96869 0.28093 -0.95576 74 4ZZ -0.01708 -0.86881 0.94718 0.38701 -0.91939 75 4XY -0.03306 0.03161 0.03354 -0.03039 -0.05512 76 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00004 77 4YZ -0.00001 0.00001 0.00000 0.00000 -0.00001 78 7 C 1S -0.01182 -0.16920 0.24094 -0.20788 0.24911 79 2S -0.03761 1.12979 -1.50036 1.28542 -1.40158 80 2PX 0.02811 -0.07910 0.07317 0.14749 -0.16389 81 2PY -0.02460 -0.02199 -0.07431 -0.03632 -0.06603 82 2PZ 0.00008 -0.00001 0.00002 0.00002 -0.00002 83 3S 2.38251 0.70724 -0.52912 0.29855 -1.88429 84 3PX 1.39027 -0.06558 0.05217 0.18898 0.19139 85 3PY -1.51049 -0.18424 0.02283 0.21116 0.38086 86 3PZ 0.00007 0.00001 0.00000 0.00003 0.00002 87 4XX -0.04234 -0.58687 0.85982 -0.91063 1.17236 88 4YY 0.03185 -0.65128 0.96722 -0.71930 0.96590 89 4ZZ -0.03205 -0.65240 0.93803 -0.79842 0.92405 90 4XY -0.05696 -0.01195 -0.03155 -0.03545 -0.05416 91 4XZ -0.00001 0.00001 -0.00001 -0.00002 0.00004 92 4YZ -0.00003 0.00000 -0.00001 -0.00002 -0.00001 93 8 H 1S 0.02991 0.08962 0.10280 -0.02222 -0.07942 94 2S 0.09098 -0.25436 -0.15050 0.13943 0.13394 95 9 N 1S 0.00000 0.01094 0.00000 0.02716 0.00000 96 2S 0.00000 -0.02998 0.00000 0.07247 0.00000 97 2PX 0.00000 0.10611 0.00000 -0.10203 0.00000 98 2PY 0.00794 0.00000 -0.01039 0.00000 -0.00076 99 2PZ 0.00000 0.00007 0.00000 -0.00006 0.00000 100 3S 0.00003 0.07387 0.00000 -0.86622 0.00000 101 3PX 0.00001 0.20339 0.00000 -0.47696 0.00000 102 3PY -0.23893 0.00000 0.06931 0.00000 0.07971 103 3PZ 0.00001 -0.00007 0.00000 -0.00012 0.00000 104 4XX -0.00001 0.23076 0.00000 -0.17768 0.00000 105 4YY -0.00001 -0.00145 0.00000 0.09896 0.00000 106 4ZZ -0.00001 0.02994 0.00000 0.09985 0.00000 107 4XY -0.00590 0.00000 -0.00088 0.00000 -0.00167 108 4XZ 0.00000 0.00010 0.00000 -0.00011 0.00000 109 4YZ -0.00017 0.00000 0.00006 0.00000 0.00006 110 10 H 1S -0.02888 -0.00031 0.01342 0.01400 0.01457 111 2S -0.06777 0.05777 0.02638 -0.04646 0.00257 112 11 H 1S 0.02888 -0.00031 -0.01342 0.01400 -0.01457 113 2S 0.06776 0.05777 -0.02638 -0.04646 -0.00257 114 12 H 1S -0.02991 0.08962 -0.10280 -0.02222 0.07942 115 2S -0.09098 -0.25436 0.15050 0.13943 -0.13394 116 13 H 1S -0.07647 0.08413 -0.10614 0.05506 -0.08455 117 2S 0.24158 -0.09896 0.16342 -0.23535 0.14479 118 14 N 1S 0.00001 0.07606 0.00000 -0.04073 0.00000 119 2S 0.00000 -0.05651 0.00000 -0.11494 0.00000 120 2PX 0.00000 -0.00712 0.00000 -0.02117 0.00000 121 2PY 0.05355 0.00000 -0.01980 0.00000 -0.01493 122 2PZ 0.00000 -0.00004 0.00000 -0.00001 0.00000 123 3S -0.00013 -0.75952 0.00000 0.90963 0.00000 124 3PX 0.00005 0.23598 0.00000 -0.97440 0.00000 125 3PY 6.58742 0.00000 0.21642 -0.00001 -0.21681 126 3PZ -0.00023 0.00006 -0.00001 -0.00011 0.00001 127 4XX 0.00003 0.29833 0.00000 0.11842 0.00000 128 4YY 0.00003 0.30546 0.00000 -0.07510 0.00000 129 4ZZ 0.00003 0.21636 0.00000 -0.14325 0.00000 130 4XY 0.24425 0.00000 -0.00158 0.00000 -0.02258 131 4XZ -0.00001 0.00000 0.00000 0.00010 0.00000 132 4YZ -0.00035 0.00000 0.00000 0.00000 0.00002 133 15 O 1S 0.42637 -0.00727 0.00839 -0.03644 -0.00171 134 2S 0.67730 0.02094 0.00710 -0.00428 -0.01685 135 2PX -0.07715 0.01446 0.00218 -0.00829 -0.00283 136 2PY -0.10040 0.03764 0.00189 0.01547 -0.00011 137 2PZ 0.00013 -0.00001 0.00001 -0.00002 0.00000 138 3S -7.67038 0.02969 -0.17984 0.42964 0.13314 139 3PX 1.59411 0.02961 0.03030 0.10299 -0.02701 140 3PY 2.00813 0.05628 0.03246 -0.13466 -0.06650 141 3PZ -0.00107 -0.00002 -0.00004 0.00007 0.00003 142 4XX 1.27298 -0.05099 0.03176 -0.17806 -0.00331 143 4YY 1.06582 -0.09102 0.02481 -0.07314 0.00789 144 4ZZ 1.56785 0.00775 0.02169 -0.10921 -0.00906 145 4XY -0.40138 -0.04555 -0.00170 -0.03020 0.01586 146 4XZ 0.00026 0.00001 0.00001 0.00002 0.00000 147 4YZ 0.00019 0.00005 0.00000 -0.00001 -0.00001 148 16 O 1S -0.42637 -0.00727 -0.00839 -0.03644 0.00171 149 2S -0.67730 0.02094 -0.00710 -0.00428 0.01685 150 2PX 0.07716 0.01446 -0.00218 -0.00829 0.00283 151 2PY -0.10041 -0.03764 0.00189 -0.01547 -0.00011 152 2PZ -0.00012 -0.00001 -0.00001 -0.00002 0.00000 153 3S 7.67044 0.02969 0.17985 0.42961 -0.13314 154 3PX -1.59411 0.02961 -0.03031 0.10299 0.02700 155 3PY 2.00814 -0.05628 0.03246 0.13465 -0.06650 156 3PZ 0.00091 -0.00002 0.00003 0.00006 -0.00002 157 4XX -1.27300 -0.05098 -0.03176 -0.17805 0.00330 158 4YY -1.06584 -0.09102 -0.02481 -0.07314 -0.00789 159 4ZZ -1.56786 0.00775 -0.02169 -0.10920 0.00906 160 4XY -0.40138 0.04555 -0.00170 0.03020 0.01586 161 4XZ -0.00023 0.00001 -0.00001 0.00002 0.00000 162 4YZ 0.00015 -0.00004 0.00000 0.00001 -0.00001 161 162 (A)--V (A)--V EIGENVALUES -- 4.39707 4.71203 1 1 C 1S 0.14917 0.19751 2 2S -0.80527 -0.90263 3 2PX -0.06844 0.08076 4 2PY 0.14586 0.11922 5 2PZ -0.00001 0.00001 6 3S -1.30235 -3.92338 7 3PX -0.10382 -0.93144 8 3PY -0.54830 -1.49410 9 3PZ -0.00004 -0.00014 10 4XX 0.58934 0.96927 11 4YY 0.68709 0.80665 12 4ZZ 0.55060 0.66275 13 4XY -0.12260 -0.14727 14 4XZ 0.00001 0.00006 15 4YZ -0.00002 -0.00002 16 2 C 1S 0.09751 -0.20379 17 2S -0.56469 0.91310 18 2PX 0.10956 0.06779 19 2PY 0.15117 -0.15079 20 2PZ 0.00001 0.00001 21 3S -0.51978 3.95403 22 3PX -0.05232 -0.99817 23 3PY -0.17141 1.52333 24 3PZ 0.00003 -0.00019 25 4XX 0.37041 -0.99094 26 4YY 0.52474 -0.85380 27 4ZZ 0.36544 -0.68082 28 4XY 0.12013 -0.17371 29 4XZ 0.00000 -0.00006 30 4YZ 0.00002 -0.00003 31 3 C 1S -0.28301 -0.23033 32 2S 1.63643 1.03669 33 2PX -0.03234 -0.08811 34 2PY 0.00000 0.00000 35 2PZ 0.00004 0.00002 36 3S 1.92695 3.47200 37 3PX 0.99952 2.25158 38 3PY 0.00000 0.00000 39 3PZ 0.00023 0.00045 40 4XX -1.31266 -0.97776 41 4YY -1.31479 -1.10222 42 4ZZ -1.02173 -0.76828 43 4XY 0.00000 0.00000 44 4XZ -0.00014 -0.00011 45 4YZ 0.00001 0.00001 46 4 H 1S -0.03128 0.10367 47 2S 0.03956 0.22170 48 5 C 1S -0.29042 0.25661 49 2S 1.80081 -1.26513 50 2PX 0.05101 -0.11206 51 2PY 0.00000 0.00000 52 2PZ 0.00001 -0.00002 53 3S 1.10530 -3.57127 54 3PX -0.73502 2.25138 55 3PY 0.00000 0.00000 56 3PZ -0.00020 0.00042 57 4XX -1.35294 1.10771 58 4YY -1.37051 1.28301 59 4ZZ -1.06713 0.86814 60 4XY 0.00000 0.00000 61 4XZ -0.00007 0.00005 62 4YZ 0.00001 -0.00001 63 6 C 1S 0.14917 0.19751 64 2S -0.80527 -0.90263 65 2PX -0.06844 0.08076 66 2PY -0.14586 -0.11922 67 2PZ 0.00000 0.00002 68 3S -1.30235 -3.92338 69 3PX -0.10382 -0.93144 70 3PY 0.54830 1.49410 71 3PZ -0.00006 -0.00019 72 4XX 0.58933 0.96927 73 4YY 0.68708 0.80665 74 4ZZ 0.55060 0.66275 75 4XY 0.12260 0.14727 76 4XZ 0.00001 0.00005 77 4YZ 0.00001 0.00002 78 7 C 1S 0.09751 -0.20379 79 2S -0.56469 0.91310 80 2PX 0.10956 0.06779 81 2PY -0.15117 0.15079 82 2PZ 0.00002 0.00001 83 3S -0.51978 3.95403 84 3PX -0.05232 -0.99816 85 3PY 0.17141 -1.52333 86 3PZ 0.00002 -0.00013 87 4XX 0.37041 -0.99094 88 4YY 0.52474 -0.85380 89 4ZZ 0.36544 -0.68082 90 4XY -0.12013 0.17371 91 4XZ 0.00001 -0.00006 92 4YZ -0.00003 0.00003 93 8 H 1S -0.05584 -0.09163 94 2S -0.03572 -0.21522 95 9 N 1S 0.03139 0.00556 96 2S -0.16190 -0.15402 97 2PX 0.11867 0.07991 98 2PY 0.00000 0.00000 99 2PZ 0.00012 0.00008 100 3S 0.07619 0.68488 101 3PX 0.29228 0.37810 102 3PY 0.00000 0.00000 103 3PZ -0.00007 0.00012 104 4XX 0.38665 0.24394 105 4YY 0.12527 0.06466 106 4ZZ 0.05038 -0.01882 107 4XY 0.00000 0.00000 108 4XZ 0.00011 0.00008 109 4YZ 0.00000 0.00000 110 10 H 1S -0.03962 -0.04162 111 2S 0.10656 0.07352 112 11 H 1S -0.03962 -0.04162 113 2S 0.10656 0.07352 114 12 H 1S -0.05584 -0.09163 115 2S -0.03572 -0.21522 116 13 H 1S -0.03128 0.10367 117 2S 0.03956 0.22170 118 14 N 1S 0.04224 -0.01461 119 2S -0.19954 0.19564 120 2PX -0.01041 0.00374 121 2PY 0.00000 0.00000 122 2PZ -0.00004 0.00003 123 3S -0.18336 -0.57201 124 3PX -0.58904 0.56175 125 3PY 0.00000 0.00000 126 3PZ 0.00005 0.00002 127 4XX 0.40802 -0.28108 128 4YY 0.25219 -0.17120 129 4ZZ 0.07737 0.00750 130 4XY 0.00000 0.00000 131 4XZ 0.00009 -0.00008 132 4YZ -0.00001 0.00001 133 15 O 1S -0.04158 0.02172 134 2S -0.03097 0.01900 135 2PX 0.02263 -0.01511 136 2PY 0.05859 -0.04577 137 2PZ -0.00003 0.00002 138 3S 0.53660 -0.25502 139 3PX 0.05300 -0.06702 140 3PY -0.11578 0.04557 141 3PZ 0.00002 0.00000 142 4XX -0.19104 0.11101 143 4YY -0.16757 0.10279 144 4ZZ -0.10902 0.04718 145 4XY -0.05006 0.04015 146 4XZ 0.00003 -0.00003 147 4YZ 0.00005 -0.00004 148 16 O 1S -0.04158 0.02172 149 2S -0.03097 0.01900 150 2PX 0.02263 -0.01511 151 2PY -0.05859 0.04577 152 2PZ -0.00002 0.00002 153 3S 0.53660 -0.25501 154 3PX 0.05300 -0.06702 155 3PY 0.11578 -0.04557 156 3PZ 0.00001 0.00000 157 4XX -0.19104 0.11101 158 4YY -0.16757 0.10279 159 4ZZ -0.10902 0.04718 160 4XY 0.05006 -0.04016 161 4XZ 0.00003 -0.00003 162 4YZ -0.00004 0.00004 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05201 2 2S -0.06042 0.32157 3 2PX -0.00115 0.00658 0.41693 4 2PY 0.00280 -0.00111 0.00686 0.40734 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.36571 6 3S -0.17453 0.26330 -0.01816 0.01183 0.00001 7 3PX 0.00781 -0.02394 0.14637 0.00486 0.00004 8 3PY -0.00239 -0.01494 -0.01319 0.12237 0.00000 9 3PZ 0.00000 0.00000 -0.00002 0.00000 0.25809 10 4XX -0.01838 -0.00065 0.01157 -0.00157 0.00000 11 4YY -0.01966 0.00106 -0.01678 -0.00434 0.00000 12 4ZZ -0.01120 -0.01607 0.00053 0.00028 0.00000 13 4XY -0.00201 0.00339 0.00055 -0.01954 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00531 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00689 16 2 C 1S 0.01764 -0.03660 -0.07979 -0.00166 -0.00001 17 2S -0.03666 0.06571 0.16785 0.00016 0.00002 18 2PX 0.08263 -0.16880 -0.31745 -0.00073 -0.00008 19 2PY -0.00142 -0.00121 0.00018 0.01919 0.00000 20 2PZ 0.00001 -0.00003 -0.00009 0.00001 0.23162 21 3S 0.01142 0.01635 0.07802 0.03279 0.00000 22 3PX 0.01317 -0.04170 -0.07548 0.02026 0.00000 23 3PY 0.00856 -0.00407 -0.02529 0.02478 0.00002 24 3PZ 0.00000 -0.00001 -0.00004 0.00001 0.14847 25 4XX -0.00625 0.01107 0.00495 0.00054 0.00001 26 4YY 0.00314 -0.00750 -0.01166 0.00001 0.00000 27 4ZZ 0.00183 -0.00433 -0.00607 -0.00065 -0.00001 28 4XY 0.00006 -0.00047 -0.00309 -0.01303 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01549 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00090 31 3 C 1S 0.01674 -0.03477 0.04057 -0.06837 0.00001 32 2S -0.03441 0.06156 -0.08930 0.14281 -0.00005 33 2PX -0.03665 0.06873 -0.06460 0.13810 -0.00002 34 2PY 0.06885 -0.14073 0.15392 -0.23895 0.00004 35 2PZ -0.00001 0.00000 -0.00004 0.00002 0.19273 36 3S 0.00540 0.02184 -0.05002 0.14915 0.00005 37 3PX -0.00079 0.01989 0.03916 0.03122 -0.00014 38 3PY 0.00002 -0.01263 0.03038 -0.03898 -0.00009 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11627 40 4XX 0.00121 -0.00335 0.01453 -0.00219 0.00000 41 4YY -0.00486 0.00744 -0.00967 -0.00350 0.00000 42 4ZZ 0.00165 -0.00399 0.00206 -0.00529 0.00001 43 4XY 0.00508 -0.01009 -0.00075 -0.01092 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01342 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01180 46 4 H 1S 0.01312 -0.02716 -0.03983 0.01697 -0.00001 47 2S 0.01528 -0.02750 -0.06848 0.03460 -0.00001 48 5 C 1S -0.00400 0.01000 0.01715 0.00539 0.00000 49 2S 0.01018 -0.02266 -0.04304 -0.01314 0.00000 50 2PX -0.00734 0.02126 0.02182 0.00845 0.00002 51 2PY -0.01005 0.02506 0.03433 0.01444 0.00001 52 2PZ 0.00000 0.00001 0.00001 0.00000 -0.05159 53 3S -0.00291 -0.01250 -0.04509 -0.05238 0.00002 54 3PX 0.01163 -0.01359 -0.04538 -0.00791 -0.00001 55 3PY 0.00517 -0.00199 -0.00394 0.04726 0.00005 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05263 57 4XX -0.00201 0.00471 0.01074 0.00097 0.00000 58 4YY 0.00113 -0.00233 -0.00380 -0.00003 0.00000 59 4ZZ 0.00014 -0.00002 -0.00050 -0.00020 0.00000 60 4XY -0.00129 0.00255 0.00679 0.00141 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00485 62 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01168 63 6 C 1S -0.00401 0.00958 -0.00224 0.01518 0.00000 64 2S 0.00958 -0.02164 0.00717 -0.03715 0.00000 65 2PX -0.00224 0.00717 -0.00123 0.01234 0.00000 66 2PY -0.01518 0.03715 -0.01234 0.04977 0.00000 67 2PZ 0.00000 -0.00001 0.00000 0.00000 0.01206 68 3S 0.00378 -0.02365 -0.01471 -0.06884 0.00009 69 3PX -0.01113 0.01641 -0.01932 0.05158 0.00000 70 3PY -0.00384 0.01589 0.01748 0.02826 -0.00008 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00380 72 4XX 0.00096 -0.00162 0.00188 -0.00440 0.00000 73 4YY -0.00160 0.00347 -0.00353 0.00957 0.00000 74 4ZZ -0.00008 0.00036 -0.00003 0.00011 0.00000 75 4XY 0.00087 -0.00182 0.00169 -0.00331 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00664 77 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00719 78 7 C 1S -0.00265 0.00465 0.00299 0.00692 0.00000 79 2S 0.00471 -0.00971 -0.00736 -0.01421 0.00000 80 2PX -0.00423 0.00834 -0.01081 0.02259 0.00002 81 2PY -0.00696 0.01596 0.02253 0.01294 0.00000 82 2PZ 0.00000 0.00000 0.00001 0.00000 -0.11908 83 3S 0.01574 -0.02060 0.00572 -0.06349 -0.00006 84 3PX -0.01017 0.01335 -0.00184 0.01673 0.00001 85 3PY -0.00800 0.01223 0.01645 0.00922 0.00004 86 3PZ 0.00000 0.00000 0.00001 0.00000 -0.09163 87 4XX -0.00002 0.00009 0.00164 -0.00091 0.00000 88 4YY -0.00004 -0.00019 -0.00130 0.00083 0.00000 89 4ZZ -0.00030 0.00039 -0.00010 0.00026 0.00000 90 4XY 0.00039 -0.00098 0.00124 -0.00110 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00277 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 93 8 H 1S -0.06050 0.11424 -0.13106 -0.23148 -0.00002 94 2S -0.01416 0.02672 -0.11400 -0.20774 0.00000 95 9 N 1S -0.00425 0.00768 -0.01561 0.00614 -0.00005 96 2S 0.00990 -0.01849 0.03465 -0.01413 0.00012 97 2PX 0.01299 -0.02521 0.03928 -0.03527 -0.00008 98 2PY -0.01007 0.02017 -0.02490 0.00461 0.00000 99 2PZ 0.00001 -0.00001 0.00005 -0.00002 -0.10725 100 3S 0.01354 -0.01965 0.10749 -0.02749 0.00020 101 3PX 0.00506 -0.00813 0.03680 -0.02819 -0.00014 102 3PY -0.00370 0.00912 -0.00339 -0.01101 0.00007 103 3PZ 0.00001 -0.00001 0.00007 -0.00001 -0.11794 104 4XX -0.00053 0.00118 -0.00358 0.00344 0.00000 105 4YY -0.00006 0.00026 -0.00176 -0.00039 0.00001 106 4ZZ -0.00010 -0.00005 -0.00061 0.00019 -0.00002 107 4XY 0.00245 -0.00507 0.00778 -0.00816 0.00000 108 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00712 109 4YZ 0.00000 0.00001 -0.00001 0.00000 -0.00147 110 10 H 1S 0.00667 -0.01331 0.01899 -0.01278 -0.00008 111 2S 0.00326 -0.00704 0.00701 -0.03088 -0.00005 112 11 H 1S -0.00982 0.01986 -0.02981 0.02339 -0.00010 113 2S -0.01137 0.02300 -0.04538 0.03681 -0.00016 114 12 H 1S -0.00734 0.01615 -0.01296 0.02943 0.00000 115 2S -0.01213 0.02454 -0.02869 0.06145 0.00003 116 13 H 1S -0.00122 0.00285 0.00482 0.00386 0.00000 117 2S 0.00252 -0.00400 -0.00171 0.00075 -0.00001 118 14 N 1S 0.00187 -0.00519 -0.01010 -0.00173 0.00000 119 2S -0.00404 0.01136 0.02165 0.00171 0.00000 120 2PX 0.00956 -0.02320 -0.04246 -0.00316 -0.00001 121 2PY 0.00120 -0.00253 -0.00419 0.00179 0.00000 122 2PZ 0.00000 0.00000 0.00001 0.00000 -0.02844 123 3S -0.01593 0.03472 0.08743 0.02430 0.00002 124 3PX 0.00677 -0.01575 -0.03708 -0.01110 0.00000 125 3PY -0.00629 0.00963 0.03041 -0.01209 -0.00003 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02194 127 4XX 0.00037 -0.00050 -0.00205 -0.00046 0.00000 128 4YY 0.00044 -0.00158 -0.00218 -0.00059 0.00000 129 4ZZ 0.00006 -0.00025 -0.00044 -0.00073 0.00000 130 4XY 0.00013 -0.00059 -0.00035 -0.00108 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00491 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 133 15 O 1S -0.00027 0.00063 0.00149 0.00061 0.00000 134 2S 0.00027 -0.00089 -0.00192 -0.00216 0.00000 135 2PX -0.00655 0.01521 0.02369 0.00170 0.00001 136 2PY -0.00021 0.00136 0.00302 0.00060 0.00000 137 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.03964 138 3S 0.00522 -0.00823 -0.02634 0.00256 0.00001 139 3PX -0.00643 0.01432 0.02630 0.00248 0.00001 140 3PY -0.00125 0.00229 0.00914 -0.00194 0.00000 141 3PZ 0.00000 -0.00001 -0.00002 0.00000 0.03177 142 4XX -0.00017 0.00020 0.00069 -0.00008 0.00000 143 4YY -0.00004 0.00000 -0.00017 0.00013 0.00000 144 4ZZ -0.00021 0.00017 0.00064 -0.00019 0.00000 145 4XY 0.00021 -0.00030 -0.00081 0.00018 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00041 147 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00094 148 16 O 1S 0.00047 -0.00097 -0.00171 0.00035 0.00000 149 2S -0.00082 0.00166 0.00271 -0.00026 0.00000 150 2PX 0.00344 -0.00276 -0.01075 -0.00079 0.00000 151 2PY 0.00429 -0.00673 -0.01460 0.00090 -0.00001 152 2PZ 0.00000 0.00000 -0.00001 0.00000 0.01937 153 3S -0.00431 0.00803 0.01943 -0.00874 -0.00003 154 3PX 0.00229 -0.00151 -0.00705 0.00264 0.00001 155 3PY 0.00209 -0.00326 -0.00580 -0.00178 -0.00002 156 3PZ 0.00000 0.00000 -0.00001 0.00000 0.01985 157 4XX -0.00009 0.00004 0.00031 0.00012 0.00000 158 4YY 0.00029 -0.00054 -0.00088 0.00018 0.00000 159 4ZZ -0.00007 -0.00012 -0.00004 0.00015 0.00000 160 4XY 0.00041 -0.00079 -0.00187 0.00048 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 7 8 9 10 6 3S 0.26978 7 3PX -0.01210 0.07424 8 3PY -0.00371 -0.00739 0.04636 9 3PZ 0.00002 0.00002 0.00001 0.18423 10 4XX -0.00148 0.00262 -0.00096 0.00000 0.00082 11 4YY 0.00244 -0.00454 -0.00082 0.00000 -0.00048 12 4ZZ -0.01199 0.00133 0.00088 0.00000 0.00016 13 4XY 0.00491 0.00049 -0.00533 0.00000 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00341 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00472 0.00000 16 2 C 1S 0.01230 -0.01101 0.00802 0.00000 -0.00628 17 2S 0.01226 0.03752 -0.00218 0.00000 0.01109 18 2PX -0.14224 -0.10219 0.02180 -0.00004 -0.00546 19 2PY 0.04686 -0.00057 0.01403 0.00000 0.00089 20 2PZ -0.00007 -0.00002 -0.00003 0.15229 -0.00001 21 3S -0.03228 -0.00161 0.00767 -0.00002 0.00929 22 3PX -0.00741 -0.00254 0.00456 0.00001 -0.00139 23 3PY 0.02911 0.00422 0.00247 0.00002 -0.00075 24 3PZ -0.00004 0.00000 -0.00003 0.09826 0.00000 25 4XX 0.01012 0.00177 -0.00109 0.00000 0.00001 26 4YY -0.00801 -0.00453 0.00120 0.00000 -0.00011 27 4ZZ -0.00189 -0.00128 -0.00007 0.00000 -0.00046 28 4XY 0.00213 -0.00082 -0.00364 0.00000 -0.00006 29 4XZ 0.00000 0.00000 0.00000 -0.01140 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00143 0.00000 31 3 C 1S 0.01587 0.01485 0.00249 0.00001 0.00076 32 2S 0.01157 -0.02298 0.02301 -0.00004 -0.00312 33 2PX 0.10010 0.01835 0.05794 0.00002 -0.00940 34 2PY -0.13587 0.09914 -0.07260 0.00002 0.00126 35 2PZ 0.00008 0.00002 0.00003 0.13214 0.00000 36 3S -0.00767 0.00243 0.03081 0.00004 -0.00370 37 3PX -0.00119 0.01060 -0.00026 -0.00011 0.00102 38 3PY -0.01460 0.01109 -0.00806 -0.00006 0.00033 39 3PZ 0.00003 0.00001 0.00001 0.08166 0.00000 40 4XX -0.00673 0.00279 -0.00277 0.00000 0.00076 41 4YY 0.00963 -0.00250 0.00044 0.00000 -0.00051 42 4ZZ -0.00063 0.00106 -0.00021 0.00001 0.00000 43 4XY -0.01138 0.00153 -0.00345 0.00000 -0.00009 44 4XZ 0.00000 0.00000 0.00000 0.01004 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00848 0.00000 46 4 H 1S -0.06284 -0.01834 0.00685 0.00000 0.00174 47 2S -0.03766 -0.01633 0.00800 0.00000 -0.00111 48 5 C 1S -0.00237 0.00748 -0.01005 0.00000 -0.00060 49 2S -0.02282 -0.02653 0.00879 0.00000 0.00131 50 2PX 0.02614 0.02218 -0.00933 0.00003 -0.00289 51 2PY -0.00039 0.00658 0.00206 0.00000 -0.00318 52 2PZ -0.00006 -0.00002 -0.00005 -0.05959 0.00000 53 3S -0.02443 -0.03660 -0.00261 0.00002 0.00083 54 3PX -0.02533 -0.01805 -0.00558 0.00000 -0.00141 55 3PY 0.01841 0.01006 0.00549 0.00003 -0.00009 56 3PZ -0.00005 -0.00002 -0.00004 -0.05211 0.00000 57 4XX 0.00509 0.00453 -0.00132 0.00000 0.00005 58 4YY -0.00351 -0.00182 0.00057 0.00000 0.00015 59 4ZZ 0.00012 0.00011 -0.00025 0.00000 -0.00011 60 4XY 0.00237 0.00210 0.00039 0.00000 0.00033 61 4XZ 0.00000 0.00000 0.00000 -0.00319 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00831 0.00000 63 6 C 1S 0.00378 -0.01113 0.00384 0.00000 0.00096 64 2S -0.02365 0.01641 -0.01589 0.00000 -0.00162 65 2PX -0.01471 -0.01932 -0.01748 0.00000 0.00188 66 2PY 0.06884 -0.05158 0.02826 -0.00001 0.00440 67 2PZ 0.00009 0.00000 0.00008 0.00380 0.00000 68 3S -0.02307 0.00627 -0.01277 0.00007 -0.00292 69 3PX 0.00627 -0.01934 0.01500 0.00000 -0.00057 70 3PY 0.01277 -0.01500 0.01042 -0.00006 0.00215 71 3PZ 0.00007 0.00000 0.00006 0.00084 0.00000 72 4XX -0.00292 -0.00057 -0.00215 0.00000 0.00024 73 4YY 0.00471 -0.00066 0.00384 0.00000 -0.00023 74 4ZZ 0.00062 -0.00053 0.00023 0.00000 0.00009 75 4XY -0.00343 0.00281 -0.00239 0.00000 -0.00008 76 4XZ 0.00000 0.00000 0.00000 -0.00518 0.00000 77 4YZ 0.00000 0.00000 0.00000 -0.00493 0.00000 78 7 C 1S 0.01730 0.00788 0.00959 0.00000 -0.00007 79 2S -0.02275 -0.01030 -0.01468 0.00000 0.00013 80 2PX 0.02203 0.00261 0.02463 0.00002 -0.00159 81 2PY 0.04233 0.01973 -0.00619 0.00000 0.00065 82 2PZ 0.00003 -0.00002 0.00004 -0.09953 0.00000 83 3S -0.04282 -0.00149 -0.03110 -0.00004 0.00057 84 3PX 0.00316 -0.00804 0.01757 0.00001 -0.00132 85 3PY 0.03296 0.01662 -0.00631 0.00003 0.00074 86 3PZ 0.00002 -0.00002 0.00003 -0.07313 0.00000 87 4XX -0.00048 0.00086 -0.00075 0.00000 -0.00008 88 4YY 0.00108 -0.00035 0.00107 0.00000 0.00005 89 4ZZ 0.00105 0.00028 0.00038 0.00000 0.00000 90 4XY -0.00058 0.00260 -0.00137 0.00000 -0.00008 91 4XZ 0.00000 0.00000 0.00000 -0.00219 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00136 0.00000 93 8 H 1S 0.10023 -0.05318 -0.06890 0.00000 -0.00299 94 2S 0.02746 -0.03661 -0.05653 0.00001 -0.00303 95 9 N 1S 0.02666 0.00796 0.00955 -0.00004 -0.00186 96 2S -0.05436 -0.01406 -0.01816 0.00010 0.00358 97 2PX -0.07748 -0.01113 -0.03856 -0.00009 0.00745 98 2PY 0.06041 -0.00871 0.00615 -0.00001 -0.00133 99 2PZ -0.00008 0.00000 -0.00010 -0.09166 0.00001 100 3S -0.07452 -0.00065 -0.03249 0.00015 0.00719 101 3PX -0.03945 -0.00403 -0.02494 -0.00014 0.00477 102 3PY 0.02850 0.00134 -0.00173 0.00004 -0.00056 103 3PZ -0.00009 0.00000 -0.00009 -0.09636 0.00001 104 4XX -0.00051 -0.00130 0.00042 0.00000 -0.00008 105 4YY 0.00154 -0.00052 0.00073 0.00001 -0.00020 106 4ZZ 0.00204 0.00106 0.00080 -0.00002 -0.00014 107 4XY -0.00667 0.00434 -0.00274 0.00000 0.00014 108 4XZ -0.00001 0.00000 -0.00001 0.00500 0.00000 109 4YZ 0.00002 0.00000 0.00000 -0.00106 0.00000 110 10 H 1S -0.02881 0.00879 -0.00209 -0.00005 -0.00044 111 2S -0.00958 0.01176 -0.00651 -0.00003 -0.00093 112 11 H 1S 0.04446 -0.01403 0.01391 -0.00008 -0.00203 113 2S 0.04111 -0.01832 0.01812 -0.00012 -0.00199 114 12 H 1S 0.03991 -0.02023 0.02279 0.00000 0.00076 115 2S 0.04937 -0.02617 0.03340 0.00002 0.00027 116 13 H 1S 0.01577 0.00961 -0.00211 0.00000 -0.00021 117 2S 0.00428 0.00334 0.00376 0.00000 -0.00034 118 14 N 1S -0.01816 -0.00831 -0.00273 0.00000 0.00023 119 2S 0.03804 0.01696 0.00533 0.00000 -0.00049 120 2PX -0.03041 -0.02738 0.01526 -0.00001 0.00114 121 2PY 0.00146 0.02258 -0.02451 0.00000 0.00016 122 2PZ -0.00001 0.00000 -0.00001 -0.02441 0.00000 123 3S 0.05836 0.04401 0.00734 0.00001 0.00006 124 3PX -0.02822 -0.02220 0.00286 0.00000 0.00009 125 3PY -0.01232 0.00231 -0.00241 -0.00002 0.00017 126 3PZ -0.00001 0.00000 -0.00001 -0.01730 0.00000 127 4XX -0.00390 -0.00231 0.00036 0.00000 -0.00008 128 4YY 0.00115 0.00017 -0.00058 0.00000 0.00008 129 4ZZ -0.00141 -0.00054 -0.00052 0.00000 0.00001 130 4XY 0.00579 0.00627 -0.00369 0.00000 0.00008 131 4XZ 0.00001 0.00000 0.00000 0.00468 0.00000 132 4YZ 0.00000 0.00000 0.00001 0.00117 0.00000 133 15 O 1S 0.00258 0.00139 0.00219 0.00000 0.00005 134 2S -0.00734 -0.00050 -0.00814 0.00000 -0.00009 135 2PX 0.02421 0.03155 -0.01409 0.00002 -0.00075 136 2PY -0.04511 -0.04821 0.02268 0.00000 -0.00031 137 2PZ 0.00006 -0.00001 0.00006 0.04385 0.00000 138 3S -0.01078 -0.01117 -0.00714 0.00000 -0.00033 139 3PX 0.01981 0.02662 -0.01057 0.00001 -0.00052 140 3PY -0.03167 -0.03048 0.01518 0.00000 -0.00007 141 3PZ 0.00005 -0.00001 0.00004 0.03430 0.00000 142 4XX -0.00063 -0.00064 0.00029 0.00000 0.00000 143 4YY 0.00296 0.00256 -0.00060 0.00000 0.00003 144 4ZZ 0.00010 0.00014 0.00004 0.00000 0.00001 145 4XY 0.00102 0.00057 -0.00043 0.00000 0.00001 146 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 147 4YZ 0.00000 0.00000 0.00000 -0.00118 0.00000 148 16 O 1S 0.00127 -0.00054 0.00487 0.00000 0.00009 149 2S -0.00481 -0.00470 -0.00569 0.00000 -0.00029 150 2PX -0.09079 -0.05780 0.01179 -0.00001 -0.00052 151 2PY -0.05136 -0.06340 0.04615 -0.00001 0.00001 152 2PZ 0.00000 0.00003 -0.00002 0.00739 0.00000 153 3S -0.01324 0.00219 -0.01812 -0.00002 -0.00022 154 3PX -0.05778 -0.03893 0.01045 0.00000 -0.00044 155 3PY -0.03828 -0.04086 0.02715 -0.00002 -0.00001 156 3PZ 0.00000 0.00002 -0.00002 0.00986 0.00000 157 4XX 0.00375 0.00252 -0.00064 0.00000 0.00000 158 4YY -0.00225 -0.00351 0.00316 0.00000 0.00001 159 4ZZ -0.00028 -0.00004 -0.00013 0.00000 0.00000 160 4XY -0.00327 -0.00118 -0.00066 0.00000 0.00001 161 4XZ 0.00000 0.00000 0.00000 0.00035 0.00000 162 4YZ 0.00000 0.00000 0.00000 -0.00031 0.00000 11 12 13 14 15 11 4YY 0.00124 12 4ZZ 0.00000 0.00093 13 4XY 0.00028 -0.00020 0.00160 14 4XZ 0.00000 0.00000 0.00000 0.00053 15 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00032 16 2 C 1S 0.00298 0.00176 0.00002 0.00000 0.00000 17 2S -0.00730 -0.00417 0.00021 0.00000 0.00000 18 2PX 0.01164 0.00658 -0.00286 0.00000 0.00000 19 2PY 0.00008 -0.00082 0.01387 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.01161 0.00092 21 3S -0.00602 -0.00183 -0.00199 0.00000 0.00000 22 3PX 0.00316 0.00145 0.00015 0.00000 0.00000 23 3PY 0.00074 -0.00029 0.00464 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00767 0.00017 25 4XX -0.00010 -0.00046 0.00002 0.00000 0.00000 26 4YY 0.00041 0.00028 -0.00021 0.00000 0.00000 27 4ZZ 0.00026 0.00028 -0.00002 0.00000 0.00000 28 4XY 0.00028 0.00000 0.00132 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00034 30 4YZ 0.00000 0.00000 0.00000 0.00033 -0.00007 31 3 C 1S -0.00432 0.00169 0.00488 0.00000 0.00000 32 2S 0.00802 -0.00428 -0.00986 0.00000 0.00000 33 2PX 0.00853 -0.00390 -0.00109 0.00000 0.00000 34 2PY 0.00260 0.00577 0.01258 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00557 0.00997 36 3S 0.00546 -0.00190 -0.01020 0.00000 0.00000 37 3PX -0.00110 -0.00113 -0.00185 0.00000 -0.00001 38 3PY 0.00040 0.00056 0.00299 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00314 0.00558 40 4XX -0.00088 0.00022 -0.00013 0.00000 0.00000 41 4YY 0.00065 -0.00036 0.00049 0.00000 0.00000 42 4ZZ -0.00024 0.00026 0.00043 0.00000 0.00000 43 4XY 0.00038 0.00041 0.00041 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00023 0.00024 45 4YZ 0.00000 0.00000 0.00000 -0.00040 0.00001 46 4 H 1S 0.00069 0.00088 -0.00945 0.00000 0.00000 47 2S 0.00188 0.00104 -0.00828 0.00000 0.00000 48 5 C 1S -0.00042 0.00001 -0.00203 0.00000 0.00000 49 2S 0.00122 0.00030 0.00437 0.00000 0.00000 50 2PX -0.00025 0.00073 -0.00561 0.00000 0.00000 51 2PY -0.00157 -0.00010 -0.00856 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00974 -0.00315 53 3S 0.00087 0.00054 0.00459 0.00000 0.00000 54 3PX 0.00160 0.00076 -0.00209 0.00000 0.00000 55 3PY -0.00137 0.00025 -0.00160 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00615 -0.00257 57 4XX -0.00039 -0.00011 -0.00011 0.00000 0.00000 58 4YY 0.00011 0.00003 -0.00016 0.00000 0.00000 59 4ZZ 0.00003 0.00003 -0.00013 0.00000 0.00000 60 4XY -0.00027 -0.00013 0.00032 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 -0.00015 -0.00014 62 4YZ 0.00000 0.00000 0.00000 -0.00039 0.00001 63 6 C 1S -0.00160 -0.00008 -0.00087 0.00000 0.00000 64 2S 0.00347 0.00036 0.00182 0.00000 0.00000 65 2PX -0.00353 -0.00003 -0.00169 0.00000 0.00000 66 2PY -0.00957 -0.00011 -0.00331 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 -0.00664 0.00719 68 3S 0.00471 0.00062 0.00343 0.00000 0.00000 69 3PX -0.00066 -0.00053 -0.00281 0.00000 0.00000 70 3PY -0.00384 -0.00023 -0.00239 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 -0.00518 0.00493 72 4XX -0.00023 0.00009 0.00008 0.00000 0.00000 73 4YY 0.00020 -0.00018 -0.00038 0.00000 0.00000 74 4ZZ -0.00018 0.00002 -0.00003 0.00000 0.00000 75 4XY 0.00038 0.00003 0.00014 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00013 -0.00012 77 4YZ 0.00000 0.00000 0.00000 0.00012 -0.00032 78 7 C 1S 0.00006 -0.00030 0.00032 0.00000 0.00000 79 2S -0.00035 0.00038 -0.00089 0.00000 0.00000 80 2PX 0.00140 -0.00019 -0.00146 0.00000 0.00000 81 2PY -0.00087 0.00002 0.00116 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 -0.00024 0.00122 83 3S -0.00001 0.00083 -0.00131 0.00000 0.00000 84 3PX 0.00103 -0.00051 -0.00208 0.00000 0.00000 85 3PY -0.00121 -0.00013 0.00110 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 -0.00044 0.00038 87 4XX 0.00005 0.00002 -0.00008 0.00000 0.00000 88 4YY 0.00007 -0.00003 0.00029 0.00000 0.00000 89 4ZZ -0.00001 0.00000 -0.00001 0.00000 0.00000 90 4XY 0.00027 0.00000 0.00025 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00040 -0.00035 92 4YZ 0.00000 0.00000 0.00000 -0.00033 0.00007 93 8 H 1S 0.00909 -0.00602 0.01343 0.00000 0.00000 94 2S 0.00838 -0.00201 0.01248 0.00000 0.00000 95 9 N 1S 0.00117 -0.00049 0.00100 0.00000 0.00000 96 2S -0.00267 0.00112 -0.00185 0.00001 0.00000 97 2PX -0.00464 0.00098 -0.00475 0.00000 0.00000 98 2PY 0.00032 -0.00060 0.00075 0.00000 0.00000 99 2PZ -0.00001 0.00000 -0.00001 -0.00539 0.00180 100 3S -0.00687 0.00130 -0.00181 0.00001 0.00000 101 3PX -0.00336 0.00027 -0.00179 0.00000 0.00000 102 3PY 0.00026 -0.00030 0.00105 0.00000 0.00000 103 3PZ -0.00001 0.00000 -0.00001 -0.00387 0.00019 104 4XX 0.00025 -0.00009 -0.00029 0.00000 0.00000 105 4YY 0.00014 0.00001 0.00019 0.00000 0.00000 106 4ZZ 0.00005 0.00001 0.00010 0.00000 0.00000 107 4XY 0.00002 0.00020 0.00041 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 -0.00020 0.00035 109 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 110 10 H 1S 0.00075 0.00052 0.00144 0.00000 0.00000 111 2S 0.00172 0.00009 0.00265 0.00000 0.00000 112 11 H 1S 0.00084 -0.00059 0.00038 0.00000 0.00000 113 2S 0.00110 -0.00092 -0.00088 0.00000 0.00000 114 12 H 1S -0.00267 -0.00025 -0.00148 0.00000 0.00000 115 2S -0.00270 -0.00060 -0.00283 0.00000 0.00000 116 13 H 1S 0.00060 0.00007 0.00088 0.00000 0.00000 117 2S 0.00145 0.00005 0.00217 0.00000 0.00000 118 14 N 1S 0.00020 -0.00020 0.00027 0.00000 0.00000 119 2S -0.00045 0.00051 -0.00065 0.00000 0.00000 120 2PX 0.00151 0.00010 0.00220 0.00000 0.00000 121 2PY -0.00025 0.00003 0.00039 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00086 123 3S -0.00266 -0.00027 -0.00140 0.00000 0.00000 124 3PX 0.00116 0.00038 0.00038 0.00000 0.00000 125 3PY -0.00067 -0.00026 -0.00099 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00019 -0.00067 127 4XX 0.00007 0.00009 -0.00013 0.00000 0.00000 128 4YY 0.00006 -0.00004 0.00026 0.00000 0.00000 129 4ZZ -0.00001 -0.00001 -0.00003 0.00000 0.00000 130 4XY 0.00002 -0.00002 0.00031 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00055 0.00024 132 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 133 15 O 1S -0.00004 0.00004 -0.00011 0.00000 0.00000 134 2S 0.00004 0.00003 0.00036 0.00000 0.00000 135 2PX -0.00089 -0.00006 -0.00231 0.00000 0.00000 136 2PY 0.00000 -0.00008 -0.00094 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 -0.00252 0.00145 138 3S 0.00064 0.00010 0.00089 0.00000 0.00000 139 3PX -0.00090 -0.00010 -0.00186 0.00000 0.00000 140 3PY -0.00018 -0.00003 -0.00071 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 -0.00185 0.00119 142 4XX -0.00002 0.00000 -0.00002 0.00000 0.00000 143 4YY 0.00001 0.00001 0.00005 0.00000 0.00000 144 4ZZ -0.00002 -0.00002 0.00000 0.00000 0.00000 145 4XY 0.00001 0.00002 0.00005 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00011 -0.00004 148 16 O 1S 0.00010 0.00007 -0.00008 0.00000 0.00000 149 2S -0.00011 -0.00002 0.00036 0.00000 0.00000 150 2PX 0.00032 0.00085 -0.00141 0.00000 0.00000 151 2PY 0.00094 0.00072 -0.00070 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 -0.00341 0.00136 153 3S -0.00063 -0.00040 -0.00018 0.00000 0.00000 154 3PX 0.00024 0.00064 -0.00093 0.00000 0.00000 155 3PY 0.00054 0.00038 -0.00066 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 -0.00240 0.00112 157 4XX -0.00001 -0.00001 0.00001 0.00000 0.00000 158 4YY 0.00007 0.00005 0.00005 0.00000 0.00000 159 4ZZ -0.00001 0.00000 0.00006 0.00000 0.00000 160 4XY 0.00003 0.00001 -0.00002 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 162 4YZ 0.00000 0.00000 0.00000 -0.00015 0.00004 16 17 18 19 20 16 2 C 1S 2.05306 17 2S -0.06397 0.33176 18 2PX -0.00180 -0.00383 0.43138 19 2PY 0.00406 -0.00539 -0.01207 0.43129 20 2PZ 0.00000 -0.00001 0.00002 0.00000 0.31734 21 3S -0.17630 0.26777 0.07992 0.02274 0.00005 22 3PX -0.00359 0.01368 0.11797 0.03409 0.00000 23 3PY 0.00220 -0.02747 0.00934 0.17028 0.00004 24 3PZ 0.00000 0.00000 -0.00001 0.00001 0.20433 25 4XX -0.01804 -0.00120 -0.01169 -0.00237 0.00000 26 4YY -0.01963 0.00113 0.01731 -0.00310 0.00000 27 4ZZ -0.01111 -0.01639 -0.00093 -0.00022 0.00000 28 4XY 0.00227 -0.00412 0.00058 0.02067 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00516 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00712 31 3 C 1S -0.00353 0.00924 -0.01595 0.00625 0.00000 32 2S 0.00962 -0.02154 0.04155 -0.01449 0.00000 33 2PX 0.00915 -0.02408 0.03331 -0.01205 0.00002 34 2PY -0.00905 0.02557 -0.03568 0.01797 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00257 36 3S -0.00424 -0.01155 0.04411 -0.06162 0.00000 37 3PX -0.01315 0.01737 -0.03977 -0.00336 0.00001 38 3PY 0.00086 0.00605 -0.01717 0.02743 -0.00010 39 3PZ 0.00000 0.00001 -0.00002 0.00000 -0.00396 40 4XX -0.00194 0.00450 -0.01082 0.00113 0.00000 41 4YY 0.00113 -0.00244 0.00416 -0.00013 0.00000 42 4ZZ 0.00019 -0.00011 0.00058 -0.00007 0.00000 43 4XY 0.00112 -0.00217 0.00625 -0.00152 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00436 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01171 46 4 H 1S -0.06174 0.11826 0.13778 -0.23509 0.00003 47 2S -0.01112 0.02048 0.10211 -0.18240 0.00003 48 5 C 1S 0.01788 -0.03719 -0.04374 -0.07007 0.00000 49 2S -0.03609 0.06503 0.09359 0.14539 0.00000 50 2PX 0.03337 -0.06207 -0.04686 -0.13975 -0.00006 51 2PY 0.07007 -0.14111 -0.15344 -0.24508 -0.00002 52 2PZ 0.00000 -0.00001 -0.00004 -0.00001 0.20325 53 3S 0.00217 0.03219 0.06910 0.10286 -0.00001 54 3PX 0.00145 -0.02132 0.04756 -0.04291 -0.00001 55 3PY 0.00049 -0.01522 -0.00413 0.02552 0.00006 56 3PZ 0.00000 0.00000 -0.00002 0.00000 0.12435 57 4XX 0.00139 -0.00350 -0.01481 -0.00268 0.00000 58 4YY -0.00497 0.00778 0.00980 -0.00426 0.00000 59 4ZZ 0.00178 -0.00424 -0.00219 -0.00512 0.00000 60 4XY -0.00467 0.00937 -0.00227 0.01044 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00443 62 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01165 63 6 C 1S -0.00265 0.00471 -0.00423 0.00696 0.00000 64 2S 0.00465 -0.00971 0.00834 -0.01596 0.00000 65 2PX 0.00299 -0.00736 -0.01081 -0.02253 0.00001 66 2PY -0.00692 0.01421 -0.02259 0.01294 -0.00001 67 2PZ 0.00000 0.00000 0.00002 -0.00001 -0.11908 68 3S 0.01730 -0.02275 0.02203 -0.04233 0.00004 69 3PX 0.00788 -0.01030 0.00261 -0.01973 -0.00002 70 3PY -0.00959 0.01468 -0.02463 -0.00619 -0.00004 71 3PZ 0.00000 0.00000 0.00002 -0.00001 -0.09953 72 4XX -0.00007 0.00013 -0.00159 -0.00065 0.00000 73 4YY 0.00006 -0.00035 0.00140 0.00087 0.00000 74 4ZZ -0.00030 0.00038 -0.00019 -0.00002 0.00000 75 4XY -0.00032 0.00089 0.00146 0.00116 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00024 77 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00122 78 7 C 1S -0.00403 0.00972 0.00306 0.01581 0.00000 79 2S 0.00972 -0.02205 -0.00699 -0.03756 0.00000 80 2PX 0.00306 -0.00699 -0.00189 -0.01329 0.00001 81 2PY -0.01581 0.03756 0.01329 0.05349 0.00000 82 2PZ 0.00000 0.00000 0.00001 0.00000 -0.03065 83 3S 0.00471 -0.02462 -0.01537 -0.10363 -0.00001 84 3PX 0.00857 -0.01039 -0.01578 -0.05778 -0.00002 85 3PY -0.00327 0.01500 -0.00649 0.04780 0.00002 86 3PZ 0.00000 0.00000 0.00001 -0.00001 -0.03457 87 4XX 0.00081 -0.00124 -0.00171 -0.00448 0.00000 88 4YY -0.00148 0.00321 0.00306 0.00988 0.00000 89 4ZZ -0.00007 0.00036 0.00035 0.00031 0.00000 90 4XY -0.00090 0.00186 0.00196 0.00386 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00742 92 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00721 93 8 H 1S 0.01263 -0.02807 0.03855 0.01953 0.00000 94 2S 0.01725 -0.03264 0.07656 0.04146 0.00000 95 9 N 1S 0.00221 -0.00502 0.01082 -0.00124 -0.00001 96 2S -0.00466 0.01051 -0.02276 0.00129 0.00003 97 2PX -0.00741 0.01924 -0.03433 0.00518 -0.00003 98 2PY 0.00347 -0.00658 0.01205 0.00271 0.00001 99 2PZ -0.00001 0.00003 -0.00003 0.00000 -0.03085 100 3S -0.01652 0.03542 -0.08596 0.01532 0.00003 101 3PX -0.00675 0.01655 -0.03580 0.01231 -0.00002 102 3PY -0.00056 -0.00046 -0.00009 -0.00040 0.00007 103 3PZ -0.00001 0.00003 -0.00005 0.00000 -0.02700 104 4XX 0.00045 -0.00094 0.00227 -0.00039 0.00000 105 4YY 0.00035 -0.00095 0.00165 -0.00025 0.00000 106 4ZZ 0.00013 -0.00041 0.00073 -0.00050 -0.00001 107 4XY -0.00080 0.00176 -0.00322 0.00081 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00035 109 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00145 110 10 H 1S -0.00168 0.00240 -0.00543 0.00063 -0.00001 111 2S -0.00032 0.00018 0.00137 0.00760 0.00005 112 11 H 1S 0.00411 -0.00938 0.01742 -0.00179 -0.00001 113 2S 0.00519 -0.01171 0.02610 -0.00558 -0.00005 114 12 H 1S -0.00100 0.00200 -0.00454 0.00381 0.00000 115 2S 0.00214 -0.00386 0.00085 0.00378 0.00001 116 13 H 1S -0.00690 0.01524 0.01174 0.03001 0.00000 117 2S -0.01192 0.02361 0.02676 0.05860 0.00000 118 14 N 1S -0.00371 0.00512 0.01357 0.00773 0.00000 119 2S 0.00953 -0.01379 -0.03116 -0.02050 -0.00001 120 2PX -0.01619 0.03336 0.05527 0.03626 0.00001 121 2PY -0.00440 0.00745 0.00953 0.00775 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00266 123 3S 0.01155 -0.01408 -0.10708 -0.02933 -0.00003 124 3PX -0.00487 0.00876 0.04598 0.00313 0.00000 125 3PY 0.00249 -0.00078 -0.04151 -0.05536 -0.00005 126 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00474 127 4XX -0.00055 0.00140 0.00454 -0.00002 0.00000 128 4YY -0.00025 0.00009 0.00151 0.00418 0.00000 129 4ZZ 0.00020 -0.00062 0.00016 -0.00094 0.00000 130 4XY -0.00104 0.00189 0.00305 0.00729 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01072 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00073 133 15 O 1S 0.00057 -0.00052 -0.00264 -0.00349 0.00000 134 2S -0.00138 0.00122 0.00390 0.00760 0.00000 135 2PX 0.01274 -0.02681 -0.03289 -0.04002 -0.00003 136 2PY 0.00069 -0.00173 -0.00569 -0.01538 -0.00001 137 2PZ 0.00000 0.00001 0.00002 0.00001 -0.04953 138 3S -0.00308 0.00169 0.03739 0.04228 0.00004 139 3PX 0.00952 -0.01970 -0.03547 -0.03645 -0.00003 140 3PY 0.00044 0.00037 -0.01268 -0.01997 -0.00002 141 3PZ 0.00000 0.00000 0.00002 0.00001 -0.03666 142 4XX 0.00021 -0.00029 -0.00129 -0.00133 0.00000 143 4YY -0.00013 0.00023 -0.00006 0.00016 0.00000 144 4ZZ 0.00010 -0.00035 -0.00107 -0.00029 0.00000 145 4XY -0.00006 0.00024 0.00093 0.00105 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00206 148 16 O 1S -0.00126 0.00323 0.00450 -0.00232 0.00000 149 2S 0.00317 -0.00770 -0.00967 0.01063 0.00001 150 2PX -0.01200 0.02836 0.03514 -0.01406 -0.00001 151 2PY -0.00642 0.01995 0.02210 -0.01840 0.00001 152 2PZ 0.00000 0.00000 0.00002 0.00001 -0.05555 153 3S 0.00380 -0.00813 -0.03181 -0.01897 -0.00002 154 3PX -0.00798 0.01868 0.02487 -0.00353 0.00000 155 3PY -0.00453 0.01399 0.01054 -0.02129 0.00000 156 3PZ 0.00000 0.00000 0.00001 0.00000 -0.03827 157 4XX 0.00054 -0.00135 -0.00070 0.00041 0.00000 158 4YY -0.00046 0.00135 0.00123 0.00093 0.00000 159 4ZZ 0.00014 -0.00051 -0.00033 0.00178 0.00000 160 4XY -0.00107 0.00181 0.00355 0.00106 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00022 162 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00245 21 22 23 24 25 21 3S 0.28823 22 3PX 0.03327 0.07487 23 3PY 0.00492 0.03849 0.09804 24 3PZ 0.00004 0.00000 0.00004 0.13386 25 4XX -0.00254 -0.00206 -0.00055 0.00000 0.00084 26 4YY 0.00394 0.00297 -0.00138 0.00000 -0.00050 27 4ZZ -0.01223 -0.00118 0.00079 0.00000 0.00019 28 4XY -0.00331 0.00113 0.00750 0.00000 -0.00004 29 4XZ 0.00000 0.00000 0.00000 -0.00338 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00425 0.00000 31 3 C 1S -0.01327 -0.00098 -0.00982 0.00000 -0.00062 32 2S -0.00274 0.01381 0.00535 0.00000 0.00131 33 2PX -0.06322 0.04138 0.00507 0.00002 0.00255 34 2PY -0.03347 -0.00164 -0.00866 0.00001 -0.00342 35 2PZ -0.00007 0.00003 -0.00002 -0.01119 0.00000 36 3S 0.00148 0.02189 -0.00917 0.00000 0.00138 37 3PX 0.01419 -0.01113 -0.00159 0.00001 0.00123 38 3PY -0.00092 -0.01007 0.00099 -0.00007 -0.00034 39 3PZ -0.00002 0.00001 -0.00001 -0.00865 0.00000 40 4XX 0.00455 -0.00406 -0.00075 0.00000 0.00006 41 4YY -0.00358 0.00191 0.00048 0.00000 0.00015 42 4ZZ -0.00094 0.00035 -0.00029 0.00000 -0.00010 43 4XY -0.00191 0.00115 -0.00108 0.00000 -0.00033 44 4XZ 0.00000 0.00000 0.00000 0.00302 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00802 0.00000 46 4 H 1S 0.10884 0.02450 -0.09412 0.00001 -0.00276 47 2S 0.02305 0.02521 -0.05243 0.00002 -0.00200 48 5 C 1S 0.00522 -0.00649 -0.00117 0.00000 0.00137 49 2S 0.02941 0.00397 0.02702 -0.00001 -0.00432 50 2PX -0.07331 -0.01514 -0.06388 -0.00004 0.00820 51 2PY -0.18984 -0.10147 -0.10083 -0.00001 0.00189 52 2PZ 0.00004 -0.00004 0.00001 0.12224 0.00000 53 3S 0.01149 -0.02611 0.00071 -0.00002 -0.00335 54 3PX 0.01323 -0.00663 0.00055 -0.00001 -0.00031 55 3PY 0.00319 0.02626 0.03414 0.00005 0.00067 56 3PZ 0.00004 -0.00003 0.00001 0.07495 0.00000 57 4XX -0.00776 -0.00283 -0.00274 0.00000 0.00082 58 4YY 0.00978 0.00288 -0.00050 0.00000 -0.00044 59 4ZZ -0.00179 -0.00028 -0.00072 0.00000 0.00008 60 4XY 0.01092 0.00168 0.00441 0.00000 0.00007 61 4XZ 0.00000 0.00000 0.00000 -0.00265 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00815 0.00000 63 6 C 1S 0.01574 -0.01017 0.00800 0.00000 -0.00002 64 2S -0.02060 0.01335 -0.01223 0.00000 0.00009 65 2PX 0.00572 -0.00184 -0.01645 0.00001 0.00164 66 2PY 0.06349 -0.01673 0.00922 -0.00001 0.00091 67 2PZ -0.00006 0.00001 -0.00005 -0.09163 0.00000 68 3S -0.04282 0.00316 -0.03296 0.00002 -0.00048 69 3PX -0.00149 -0.00804 -0.01662 -0.00002 0.00086 70 3PY 0.03110 -0.01757 -0.00631 -0.00003 0.00075 71 3PZ -0.00005 0.00001 -0.00003 -0.07313 0.00000 72 4XX 0.00057 -0.00132 -0.00074 0.00000 -0.00008 73 4YY -0.00001 0.00103 0.00121 0.00000 0.00005 74 4ZZ 0.00083 -0.00051 0.00013 0.00000 0.00002 75 4XY 0.00131 0.00208 0.00110 0.00000 0.00008 76 4XZ 0.00000 0.00000 0.00000 -0.00044 0.00000 77 4YZ 0.00000 0.00000 0.00000 -0.00038 0.00000 78 7 C 1S 0.00471 0.00857 0.00327 0.00000 0.00081 79 2S -0.02462 -0.01039 -0.01500 0.00000 -0.00124 80 2PX -0.01537 -0.01578 0.00649 0.00000 -0.00171 81 2PY 0.10363 0.05778 0.04780 0.00001 0.00448 82 2PZ -0.00002 -0.00002 -0.00003 -0.03457 0.00000 83 3S -0.03552 -0.02435 -0.03235 -0.00002 -0.00166 84 3PX -0.02435 -0.02849 -0.03466 -0.00002 -0.00040 85 3PY 0.03235 0.03466 0.02946 0.00002 0.00248 86 3PZ -0.00002 -0.00002 -0.00003 -0.03205 0.00000 87 4XX -0.00166 -0.00040 -0.00248 0.00000 0.00021 88 4YY 0.00380 0.00156 0.00463 0.00000 -0.00024 89 4ZZ 0.00070 0.00056 0.00018 0.00000 0.00009 90 4XY 0.00416 0.00426 0.00340 0.00000 0.00008 91 4XZ 0.00000 0.00000 0.00000 0.00512 0.00000 92 4YZ 0.00000 0.00000 0.00000 -0.00432 0.00000 93 8 H 1S -0.03885 0.00239 0.00489 0.00000 0.00203 94 2S -0.03492 0.01625 0.01338 0.00000 -0.00113 95 9 N 1S -0.01995 0.01146 -0.00083 -0.00001 0.00015 96 2S 0.03910 -0.02295 0.00030 0.00003 -0.00026 97 2PX 0.04974 -0.03138 -0.00421 -0.00002 -0.00107 98 2PY -0.02522 0.01264 -0.00220 0.00002 -0.00002 99 2PZ 0.00003 0.00000 -0.00001 -0.03299 0.00000 100 3S 0.06088 -0.04621 -0.00045 0.00004 0.00031 101 3PX 0.03063 -0.02270 0.00005 -0.00002 -0.00041 102 3PY -0.01449 0.00570 -0.00171 0.00005 0.00005 103 3PZ 0.00004 -0.00001 -0.00001 -0.02687 0.00000 104 4XX 0.00031 0.00039 0.00028 0.00000 -0.00001 105 4YY -0.00099 0.00070 0.00018 0.00000 0.00002 106 4ZZ -0.00189 0.00103 -0.00029 -0.00001 0.00001 107 4XY 0.00021 -0.00085 0.00000 0.00000 -0.00008 108 4XZ 0.00000 0.00000 0.00000 -0.00061 0.00000 109 4YZ -0.00001 0.00000 0.00000 -0.00099 0.00000 110 10 H 1S 0.00762 -0.00411 0.00304 -0.00001 0.00011 111 2S -0.00542 0.00354 0.00500 0.00003 -0.00007 112 11 H 1S -0.01397 0.00993 0.00068 -0.00001 0.00030 113 2S -0.01099 0.01005 0.00002 -0.00004 0.00015 114 12 H 1S 0.01761 -0.00537 0.00361 0.00000 -0.00013 115 2S 0.01084 -0.00501 0.00666 0.00001 -0.00033 116 13 H 1S 0.04650 0.02714 0.03027 0.00000 0.00083 117 2S 0.05528 0.02241 0.03536 0.00000 -0.00023 118 14 N 1S 0.03262 -0.00785 0.02438 0.00000 -0.00205 119 2S -0.07231 0.01552 -0.05583 0.00000 0.00436 120 2PX 0.05656 0.01880 0.00802 0.00001 -0.00717 121 2PY 0.05563 0.05153 0.05372 0.00000 -0.00021 122 2PZ 0.00001 0.00000 0.00001 -0.00073 0.00000 123 3S -0.09718 -0.00138 -0.07374 -0.00001 0.00718 124 3PX 0.03364 -0.00258 0.00244 0.00000 -0.00351 125 3PY -0.00794 -0.03355 -0.02856 -0.00004 -0.00006 126 3PZ 0.00001 0.00000 0.00001 -0.00391 0.00000 127 4XX 0.00031 -0.00452 -0.00452 0.00000 -0.00001 128 4YY 0.00350 0.00484 0.00821 0.00000 -0.00029 129 4ZZ 0.00184 -0.00128 0.00117 0.00000 -0.00009 130 4XY 0.00174 0.01179 0.00983 0.00000 0.00021 131 4XZ 0.00000 0.00000 0.00000 -0.00655 0.00000 132 4YZ -0.00002 -0.00001 -0.00001 -0.00267 0.00000 133 15 O 1S -0.00857 0.00015 -0.00842 0.00000 -0.00008 134 2S 0.02378 0.00413 0.02221 0.00000 0.00019 135 2PX -0.07911 -0.01419 -0.01940 -0.00003 0.00384 136 2PY 0.01913 -0.08744 -0.03635 -0.00002 -0.00099 137 2PZ -0.00014 -0.00001 -0.00007 -0.05174 0.00000 138 3S 0.04074 0.00996 0.04922 0.00003 -0.00010 139 3PX -0.06105 -0.01183 -0.01940 -0.00003 0.00321 140 3PY 0.01109 -0.06084 -0.03417 -0.00003 -0.00076 141 3PZ -0.00010 0.00000 -0.00005 -0.03787 0.00000 142 4XX 0.00105 -0.00111 -0.00069 0.00000 0.00000 143 4YY -0.00277 0.00512 -0.00025 0.00000 0.00002 144 4ZZ -0.00106 -0.00085 -0.00012 0.00000 -0.00001 145 4XY 0.00152 0.00350 0.00122 0.00000 0.00004 146 4XZ 0.00000 0.00000 0.00000 0.00104 0.00000 147 4YZ 0.00001 0.00000 0.00000 0.00213 0.00000 148 16 O 1S -0.00159 0.00215 -0.01452 0.00000 -0.00034 149 2S -0.00419 -0.01224 0.02353 0.00000 0.00073 150 2PX 0.08752 -0.08838 -0.06221 -0.00003 -0.00218 151 2PY -0.00079 -0.08002 -0.11748 0.00000 -0.00340 152 2PZ 0.00011 0.00007 0.00008 -0.01485 0.00000 153 3S 0.00975 -0.02568 0.03972 -0.00002 0.00085 154 3PX 0.05208 -0.05871 -0.04721 -0.00001 -0.00100 155 3PY 0.00672 -0.05747 -0.07304 -0.00001 -0.00228 156 3PZ 0.00008 0.00005 0.00006 -0.00925 0.00000 157 4XX -0.00366 0.00368 0.00209 0.00000 0.00020 158 4YY -0.00075 -0.00343 -0.00755 0.00000 -0.00023 159 4ZZ 0.00103 0.00007 0.00134 0.00000 -0.00005 160 4XY 0.00660 -0.00004 0.00238 0.00000 -0.00020 161 4XZ 0.00000 0.00000 0.00000 -0.00066 0.00000 162 4YZ 0.00000 0.00000 0.00000 -0.00085 0.00000 26 27 28 29 30 26 4YY 0.00124 27 4ZZ 0.00000 0.00095 28 4XY -0.00023 0.00020 0.00165 29 4XZ 0.00000 0.00000 0.00000 0.00081 30 4YZ 0.00000 0.00000 0.00000 0.00028 0.00045 31 3 C 1S -0.00033 0.00001 0.00209 0.00000 0.00000 32 2S 0.00105 0.00038 -0.00444 0.00000 0.00000 33 2PX 0.00046 -0.00041 -0.00519 0.00000 0.00000 34 2PY -0.00155 0.00024 0.00842 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00994 -0.00322 36 3S 0.00039 0.00020 -0.00710 0.00000 0.00000 37 3PX -0.00158 -0.00084 -0.00149 0.00001 0.00000 38 3PY -0.00121 0.00010 0.00255 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00636 -0.00243 40 4XX -0.00039 -0.00012 0.00007 0.00000 0.00000 41 4YY 0.00012 0.00003 0.00015 0.00000 0.00000 42 4ZZ 0.00003 0.00002 0.00014 0.00000 0.00000 43 4XY 0.00026 0.00013 0.00034 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00075 -0.00013 45 4YZ 0.00000 0.00000 0.00000 0.00042 0.00000 46 4 H 1S 0.00839 -0.00585 -0.01363 0.00000 0.00000 47 2S 0.00669 -0.00165 -0.01100 0.00000 0.00000 48 5 C 1S -0.00467 0.00186 -0.00477 0.00000 0.00000 49 2S 0.00860 -0.00447 0.00950 0.00000 0.00000 50 2PX -0.00821 0.00391 -0.00093 0.00000 0.00000 51 2PY 0.00179 0.00641 -0.01284 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00963 0.01338 53 3S 0.00556 -0.00229 0.00993 0.00000 0.00000 54 3PX 0.00094 0.00080 -0.00040 0.00000 0.00000 55 3PY -0.00087 0.00056 0.00005 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00710 0.00867 57 4XX -0.00095 0.00024 0.00017 0.00000 0.00000 58 4YY 0.00063 -0.00038 -0.00050 0.00000 0.00000 59 4ZZ -0.00026 0.00027 -0.00034 0.00000 0.00000 60 4XY -0.00035 -0.00038 0.00040 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00020 -0.00012 62 4YZ 0.00000 0.00000 0.00000 0.00041 0.00000 63 6 C 1S -0.00004 -0.00030 -0.00039 0.00000 0.00000 64 2S -0.00019 0.00039 0.00098 0.00000 0.00000 65 2PX -0.00130 -0.00010 -0.00124 0.00000 0.00000 66 2PY -0.00083 -0.00026 -0.00110 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 -0.00277 -0.00081 68 3S 0.00108 0.00105 0.00058 -0.00001 0.00000 69 3PX -0.00035 0.00028 -0.00260 0.00000 0.00000 70 3PY -0.00107 -0.00038 -0.00137 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 -0.00219 -0.00136 72 4XX 0.00005 0.00000 0.00008 0.00000 0.00000 73 4YY 0.00007 -0.00001 -0.00027 0.00000 0.00000 74 4ZZ -0.00003 0.00000 0.00000 0.00000 0.00000 75 4XY -0.00029 0.00001 0.00025 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00040 0.00033 77 4YZ 0.00000 0.00000 0.00000 0.00035 0.00007 78 7 C 1S -0.00148 -0.00007 0.00090 0.00000 0.00000 79 2S 0.00321 0.00036 -0.00186 0.00000 0.00000 80 2PX 0.00306 0.00035 -0.00196 0.00000 0.00000 81 2PY -0.00988 -0.00031 0.00386 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00742 0.00721 83 3S 0.00380 0.00070 -0.00416 0.00000 0.00000 84 3PX 0.00156 0.00056 -0.00426 0.00000 0.00000 85 3PY -0.00463 -0.00018 0.00340 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00512 0.00432 87 4XX -0.00024 0.00009 -0.00008 0.00000 0.00000 88 4YY 0.00023 -0.00018 0.00037 0.00000 0.00000 89 4ZZ -0.00018 0.00003 0.00005 0.00000 0.00000 90 4XY -0.00037 -0.00005 0.00019 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00034 0.00028 92 4YZ 0.00000 0.00000 0.00000 -0.00028 -0.00045 93 8 H 1S 0.00072 0.00058 0.00955 0.00000 0.00000 94 2S 0.00243 0.00109 0.00960 0.00000 0.00000 95 9 N 1S 0.00033 0.00006 -0.00020 0.00000 0.00000 96 2S -0.00074 -0.00011 0.00047 -0.00001 0.00000 97 2PX -0.00091 0.00027 0.00187 0.00001 0.00000 98 2PY 0.00023 0.00034 -0.00024 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00777 0.00267 100 3S -0.00284 -0.00093 0.00110 -0.00001 0.00000 101 3PX -0.00094 -0.00015 0.00154 0.00001 0.00001 102 3PY -0.00006 0.00008 0.00019 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00799 0.00271 104 4XX 0.00008 0.00003 -0.00010 0.00000 0.00000 105 4YY 0.00005 0.00001 -0.00001 0.00000 0.00000 106 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 107 4XY -0.00012 -0.00003 0.00030 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 -0.00039 -0.00015 109 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 110 10 H 1S -0.00019 -0.00028 0.00039 0.00001 0.00000 111 2S -0.00005 -0.00011 0.00137 0.00001 0.00000 112 11 H 1S 0.00053 0.00011 -0.00108 0.00001 0.00000 113 2S 0.00112 0.00015 -0.00158 0.00001 0.00000 114 12 H 1S 0.00069 0.00003 -0.00092 0.00000 0.00000 115 2S 0.00157 0.00002 -0.00228 0.00000 0.00000 116 13 H 1S -0.00277 -0.00025 0.00152 0.00000 0.00000 117 2S -0.00199 -0.00069 0.00253 0.00000 0.00000 118 14 N 1S 0.00147 -0.00088 -0.00094 0.00000 0.00000 119 2S -0.00357 0.00215 0.00185 0.00000 0.00000 120 2PX 0.00559 -0.00090 -0.00439 0.00000 0.00000 121 2PY 0.00004 -0.00044 0.00060 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00356 0.00187 123 3S -0.00765 0.00232 0.00160 0.00000 0.00000 124 3PX 0.00307 -0.00038 -0.00107 0.00000 0.00000 125 3PY 0.00043 0.00035 -0.00287 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00209 0.00078 127 4XX 0.00015 -0.00006 0.00054 0.00000 0.00000 128 4YY 0.00029 -0.00009 -0.00039 0.00000 0.00000 129 4ZZ 0.00002 -0.00001 -0.00005 0.00000 0.00000 130 4XY -0.00024 -0.00020 0.00050 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00059 -0.00073 132 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00001 133 15 O 1S 0.00013 0.00016 -0.00008 0.00000 0.00000 134 2S -0.00013 -0.00027 0.00012 0.00000 0.00000 135 2PX -0.00304 0.00060 0.00228 0.00000 0.00000 136 2PY 0.00083 -0.00019 -0.00122 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 -0.00400 -0.00320 138 3S 0.00021 -0.00101 0.00191 0.00000 0.00000 139 3PX -0.00255 0.00062 0.00138 0.00000 0.00000 140 3PY 0.00051 0.00011 -0.00139 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 -0.00328 -0.00249 142 4XX -0.00001 0.00004 -0.00009 0.00000 0.00000 143 4YY -0.00001 0.00007 -0.00004 0.00000 0.00000 144 4ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 145 4XY -0.00004 0.00004 0.00004 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00002 147 4YZ 0.00000 0.00000 0.00000 0.00007 0.00009 148 16 O 1S -0.00010 -0.00005 0.00002 0.00000 0.00000 149 2S -0.00018 0.00039 -0.00019 0.00000 0.00000 150 2PX 0.00069 0.00000 0.00244 0.00000 0.00000 151 2PY 0.00234 0.00100 -0.00193 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 -0.00082 -0.00330 153 3S 0.00035 -0.00005 -0.00170 0.00000 0.00000 154 3PX -0.00002 0.00011 0.00231 0.00000 0.00000 155 3PY 0.00180 0.00045 -0.00166 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 -0.00107 -0.00256 157 4XX -0.00014 0.00000 0.00006 0.00000 0.00000 158 4YY 0.00011 0.00011 -0.00006 0.00000 0.00000 159 4ZZ -0.00002 0.00001 0.00007 0.00000 0.00000 160 4XY 0.00016 -0.00011 0.00005 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 -0.00008 -0.00002 162 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00010 31 32 33 34 35 31 3 C 1S 2.05121 32 2S -0.06693 0.34844 33 2PX -0.01376 0.02646 0.38676 34 2PY 0.00000 0.00000 0.00000 0.45685 35 2PZ -0.00001 0.00001 -0.00003 0.00000 0.32246 36 3S -0.14898 0.22901 0.09580 0.00000 0.00006 37 3PX -0.04054 0.04182 -0.00550 0.00000 -0.00013 38 3PY 0.00000 0.00000 0.00000 0.07380 0.00000 39 3PZ -0.00003 0.00004 -0.00011 0.00000 0.17613 40 4XX -0.01615 -0.00328 -0.02005 0.00000 -0.00001 41 4YY -0.01675 -0.00384 0.01571 0.00000 0.00000 42 4ZZ -0.01031 -0.01805 0.00358 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.01566 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00211 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00895 0.02014 0.01763 -0.03065 0.00000 47 2S -0.01318 0.02569 0.02843 -0.04775 -0.00001 48 5 C 1S -0.00358 0.00564 0.00799 0.00000 0.00000 49 2S 0.00569 -0.01210 -0.01849 0.00000 0.00001 50 2PX -0.00939 0.02118 0.02677 0.00000 0.00004 51 2PY 0.00000 0.00000 0.00000 -0.03440 0.00000 52 2PZ -0.00001 0.00003 0.00000 0.00000 -0.12348 53 3S 0.02771 -0.03244 -0.04434 0.00000 0.00005 54 3PX -0.02008 0.02463 -0.00961 0.00000 -0.00001 55 3PY 0.00000 0.00000 0.00000 -0.04424 0.00000 56 3PZ -0.00001 0.00003 -0.00001 0.00000 -0.09160 57 4XX 0.00006 -0.00080 -0.00106 0.00000 0.00000 58 4YY -0.00030 0.00089 0.00036 0.00000 0.00000 59 4ZZ -0.00052 0.00056 0.00004 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00279 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00298 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.01674 -0.03441 -0.03665 -0.06885 0.00000 64 2S -0.03477 0.06156 0.06873 0.14073 0.00000 65 2PX 0.04057 -0.08930 -0.06460 -0.15392 -0.00003 66 2PY 0.06837 -0.14281 -0.13810 -0.23895 -0.00001 67 2PZ 0.00001 -0.00004 -0.00001 -0.00002 0.19273 68 3S 0.01587 0.01157 0.10010 0.13587 0.00007 69 3PX 0.01485 -0.02298 0.01835 -0.09914 0.00002 70 3PY -0.00249 -0.02301 -0.05794 -0.07260 -0.00003 71 3PZ 0.00001 -0.00004 0.00002 -0.00001 0.13214 72 4XX 0.00076 -0.00312 -0.00940 -0.00126 0.00000 73 4YY -0.00432 0.00802 0.00853 -0.00260 0.00000 74 4ZZ 0.00169 -0.00428 -0.00390 -0.00577 0.00000 75 4XY -0.00488 0.00986 0.00109 0.01258 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00557 77 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00997 78 7 C 1S -0.00353 0.00962 0.00915 0.00905 0.00000 79 2S 0.00924 -0.02154 -0.02408 -0.02557 0.00000 80 2PX -0.01595 0.04155 0.03331 0.03568 0.00000 81 2PY -0.00625 0.01449 0.01205 0.01797 0.00000 82 2PZ 0.00000 0.00000 0.00002 0.00000 0.00257 83 3S -0.01327 -0.00274 -0.06322 0.03347 -0.00007 84 3PX -0.00098 0.01381 0.04138 0.00164 0.00003 85 3PY 0.00982 -0.00535 -0.00507 -0.00866 0.00003 86 3PZ 0.00000 0.00000 0.00002 -0.00001 -0.01119 87 4XX -0.00062 0.00131 0.00255 0.00342 0.00000 88 4YY -0.00033 0.00105 0.00046 0.00155 0.00000 89 4ZZ 0.00001 0.00038 -0.00041 -0.00024 0.00000 90 4XY -0.00209 0.00444 0.00519 0.00842 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00994 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00322 93 8 H 1S 0.01175 -0.02616 -0.01354 0.05195 -0.00001 94 2S 0.01922 -0.03336 -0.00348 0.10343 0.00000 95 9 N 1S 0.01427 -0.02575 0.07173 0.00000 0.00007 96 2S -0.02601 0.04745 -0.14955 0.00000 -0.00016 97 2PX -0.07483 0.15811 -0.32728 0.00000 -0.00002 98 2PY 0.00000 0.00000 0.00000 0.01335 0.00001 99 2PZ -0.00005 0.00011 -0.00025 0.00000 0.14383 100 3S -0.02770 0.03705 -0.23893 0.00000 -0.00020 101 3PX -0.03899 0.07401 -0.19135 0.00000 0.00001 102 3PY 0.00000 0.00000 0.00000 0.02716 0.00000 103 3PZ -0.00005 0.00011 -0.00026 0.00000 0.07954 104 4XX -0.00664 0.01047 -0.00117 0.00000 -0.00002 105 4YY 0.00252 -0.00551 0.00765 0.00000 -0.00001 106 4ZZ 0.00268 -0.00448 0.00682 0.00000 0.00004 107 4XY 0.00000 0.00000 0.00000 0.01537 0.00000 108 4XZ -0.00002 0.00003 -0.00006 0.00000 0.01102 109 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 110 10 H 1S 0.01284 -0.02996 0.05269 0.02284 0.00004 111 2S 0.00626 -0.01518 0.05186 0.05132 -0.00002 112 11 H 1S 0.01284 -0.02996 0.05269 -0.02284 0.00004 113 2S 0.00626 -0.01518 0.05186 -0.05132 -0.00002 114 12 H 1S 0.01175 -0.02616 -0.01354 -0.05195 -0.00001 115 2S 0.01922 -0.03336 -0.00348 -0.10343 0.00000 116 13 H 1S -0.00895 0.02014 0.01763 0.03065 0.00000 117 2S -0.01318 0.02569 0.02843 0.04775 -0.00001 118 14 N 1S -0.00008 -0.00066 -0.00162 0.00000 0.00000 119 2S -0.00037 0.00166 0.00005 0.00000 0.00000 120 2PX 0.00101 -0.00132 -0.00485 0.00000 -0.00001 121 2PY 0.00000 0.00000 0.00000 -0.00023 0.00000 122 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.02090 123 3S 0.00689 -0.00705 0.02296 0.00000 0.00002 124 3PX -0.00276 0.00402 -0.01136 0.00000 0.00001 125 3PY 0.00000 0.00000 0.00000 0.02074 0.00000 126 3PZ 0.00000 0.00001 -0.00001 0.00000 -0.01597 127 4XX -0.00041 0.00084 0.00042 0.00000 0.00000 128 4YY 0.00033 -0.00094 -0.00163 0.00000 0.00000 129 4ZZ -0.00019 0.00000 -0.00112 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00230 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00867 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S -0.00030 0.00092 0.00074 0.00058 0.00000 134 2S 0.00095 -0.00270 -0.00224 -0.00024 0.00000 135 2PX -0.00320 0.00664 0.00598 0.00404 0.00002 136 2PY 0.00075 -0.00287 -0.00119 -0.00747 0.00001 137 2PZ 0.00000 -0.00001 0.00001 0.00000 0.04841 138 3S 0.00071 -0.00289 -0.00318 -0.01348 -0.00002 139 3PX -0.00211 0.00465 0.00661 0.00520 0.00001 140 3PY 0.00081 -0.00229 -0.00173 -0.00054 0.00002 141 3PZ 0.00000 -0.00001 0.00001 0.00000 0.03852 142 4XX 0.00004 -0.00012 -0.00014 0.00006 0.00000 143 4YY 0.00000 0.00011 0.00022 0.00016 0.00000 144 4ZZ 0.00010 -0.00025 -0.00015 0.00017 0.00000 145 4XY 0.00009 -0.00019 -0.00040 -0.00075 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 147 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00159 148 16 O 1S -0.00030 0.00092 0.00074 -0.00058 0.00000 149 2S 0.00095 -0.00270 -0.00224 0.00024 0.00000 150 2PX -0.00320 0.00664 0.00598 -0.00404 0.00002 151 2PY -0.00075 0.00287 0.00119 -0.00747 -0.00001 152 2PZ 0.00000 -0.00001 0.00001 0.00000 0.04841 153 3S 0.00071 -0.00289 -0.00318 0.01348 -0.00002 154 3PX -0.00211 0.00465 0.00661 -0.00520 0.00001 155 3PY -0.00081 0.00229 0.00173 -0.00054 -0.00001 156 3PZ 0.00000 -0.00001 0.00001 0.00000 0.03852 157 4XX 0.00004 -0.00012 -0.00014 -0.00006 0.00000 158 4YY 0.00000 0.00011 0.00022 -0.00016 0.00000 159 4ZZ 0.00010 -0.00025 -0.00015 -0.00017 0.00000 160 4XY -0.00009 0.00019 0.00040 -0.00075 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00159 36 37 38 39 40 36 3S 0.20427 37 3PX 0.02844 0.02494 38 3PY 0.00000 0.00000 0.02094 39 3PZ 0.00005 -0.00008 0.00000 0.09966 40 4XX -0.00472 0.00411 0.00000 0.00000 0.00209 41 4YY -0.00121 -0.00277 0.00000 -0.00001 -0.00128 42 4ZZ -0.00954 -0.00279 0.00000 0.00000 -0.00010 43 4XY 0.00000 0.00000 0.00188 0.00000 0.00000 44 4XZ 0.00001 -0.00002 0.00000 0.00359 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 4 H 1S 0.04804 -0.00283 -0.02237 -0.00001 -0.00259 47 2S 0.04323 -0.00484 -0.02806 -0.00001 -0.00344 48 5 C 1S 0.02941 0.01615 0.00000 0.00000 0.00035 49 2S -0.04215 -0.01709 0.00000 0.00000 -0.00135 50 2PX 0.06130 0.00322 0.00000 0.00002 0.00005 51 2PY 0.00000 0.00000 -0.02253 0.00000 0.00000 52 2PZ -0.00005 0.00015 0.00000 -0.08828 0.00000 53 3S -0.05796 -0.01605 0.00000 0.00003 -0.00150 54 3PX 0.03211 -0.00008 0.00000 0.00000 -0.00229 55 3PY 0.00000 0.00000 -0.01787 0.00000 0.00000 56 3PZ -0.00004 0.00012 0.00000 -0.06584 0.00000 57 4XX 0.00005 0.00200 0.00000 0.00000 0.00074 58 4YY 0.00182 -0.00072 0.00000 0.00000 -0.00032 59 4ZZ 0.00120 0.00025 0.00000 0.00000 -0.00004 60 4XY 0.00000 0.00000 0.00138 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 -0.00168 0.00000 62 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 63 6 C 1S 0.00540 -0.00079 -0.00002 0.00000 0.00121 64 2S 0.02184 0.01989 0.01263 0.00000 -0.00335 65 2PX -0.05002 0.03916 -0.03038 0.00000 0.01453 66 2PY -0.14915 -0.03122 -0.03898 0.00001 0.00219 67 2PZ 0.00005 -0.00014 0.00009 0.11627 0.00000 68 3S -0.00767 -0.00119 0.01460 0.00003 -0.00673 69 3PX 0.00244 0.01060 -0.01109 0.00001 0.00279 70 3PY -0.03081 0.00026 -0.00806 -0.00001 0.00277 71 3PZ 0.00004 -0.00011 0.00007 0.08166 0.00000 72 4XX -0.00370 0.00102 -0.00033 0.00000 0.00076 73 4YY 0.00546 -0.00110 -0.00040 0.00000 -0.00088 74 4ZZ -0.00190 -0.00113 -0.00056 0.00000 0.00022 75 4XY 0.01020 0.00185 0.00299 0.00000 0.00013 76 4XZ 0.00000 0.00000 0.00000 -0.00314 0.00000 77 4YZ 0.00000 0.00001 0.00000 -0.00558 0.00000 78 7 C 1S -0.00424 -0.01315 -0.00086 0.00000 -0.00194 79 2S -0.01155 0.01737 -0.00605 0.00001 0.00450 80 2PX 0.04411 -0.03977 0.01717 -0.00002 -0.01082 81 2PY 0.06162 0.00336 0.02743 0.00000 -0.00113 82 2PZ 0.00000 0.00001 0.00010 -0.00396 0.00000 83 3S 0.00148 0.01419 0.00092 -0.00002 0.00455 84 3PX 0.02189 -0.01113 0.01007 0.00001 -0.00406 85 3PY 0.00917 0.00159 0.00099 0.00001 0.00075 86 3PZ 0.00000 0.00001 0.00007 -0.00865 0.00000 87 4XX 0.00138 0.00123 0.00034 0.00000 0.00006 88 4YY 0.00039 -0.00158 0.00121 0.00000 -0.00039 89 4ZZ 0.00020 -0.00084 -0.00010 0.00000 -0.00012 90 4XY 0.00710 0.00149 0.00255 0.00000 -0.00007 91 4XZ 0.00000 0.00001 0.00000 -0.00636 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00243 0.00000 93 8 H 1S -0.05795 -0.02251 0.01246 -0.00001 -0.00538 94 2S -0.05156 -0.02462 0.02001 0.00000 -0.00521 95 9 N 1S 0.00995 -0.02541 0.00000 0.00002 -0.00764 96 2S -0.02819 0.04982 0.00000 -0.00004 0.01652 97 2PX 0.05941 0.01656 0.00000 0.00010 0.01422 98 2PY 0.00000 0.00000 0.00544 0.00000 0.00000 99 2PZ -0.00013 0.00026 -0.00001 0.03490 0.00001 100 3S -0.05350 0.07020 0.00000 -0.00001 0.02529 101 3PX 0.01695 0.01288 0.00000 0.00004 0.00940 102 3PY 0.00000 0.00000 0.00543 0.00000 0.00000 103 3PZ -0.00009 0.00023 -0.00001 0.00608 0.00001 104 4XX 0.00642 0.00134 0.00000 -0.00001 0.00003 105 4YY -0.00403 0.00034 0.00000 -0.00001 -0.00012 106 4ZZ 0.00013 -0.00255 0.00000 0.00001 -0.00073 107 4XY 0.00000 0.00000 0.00237 0.00000 0.00000 108 4XZ 0.00002 -0.00001 0.00000 0.00621 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.02556 0.00990 0.00235 -0.00004 0.00056 111 2S -0.00634 -0.00366 0.00795 -0.00006 -0.00288 112 11 H 1S -0.02556 0.00990 -0.00235 -0.00004 0.00056 113 2S -0.00634 -0.00366 -0.00795 -0.00005 -0.00288 114 12 H 1S -0.05795 -0.02251 -0.01246 -0.00001 -0.00538 115 2S -0.05156 -0.02462 -0.02001 0.00000 -0.00521 116 13 H 1S 0.04804 -0.00283 0.02237 -0.00001 -0.00259 117 2S 0.04323 -0.00484 0.02806 -0.00001 -0.00344 118 14 N 1S 0.00254 0.00679 0.00000 0.00000 -0.00088 119 2S -0.00582 -0.01477 0.00000 -0.00001 0.00206 120 2PX -0.02789 -0.00679 0.00000 0.00000 -0.00247 121 2PY 0.00000 0.00000 -0.03253 0.00000 0.00000 122 2PZ 0.00000 0.00003 0.00000 -0.01145 0.00000 123 3S -0.00287 -0.00032 0.00000 0.00001 0.00493 124 3PX -0.00384 -0.00230 0.00000 0.00001 -0.00204 125 3PY 0.00000 0.00000 0.00257 0.00000 0.00000 126 3PZ 0.00000 0.00002 0.00000 -0.00892 0.00000 127 4XX 0.00158 0.00043 0.00000 0.00000 -0.00018 128 4YY -0.00213 -0.00086 0.00000 0.00000 -0.00003 129 4ZZ 0.00037 0.00068 0.00000 0.00000 -0.00001 130 4XY 0.00000 0.00000 -0.00368 0.00000 0.00000 131 4XZ 0.00000 -0.00001 0.00000 0.00618 0.00000 132 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 133 15 O 1S -0.00262 -0.00231 -0.00068 0.00000 -0.00003 134 2S 0.00337 0.00525 -0.00382 0.00000 0.00017 135 2PX 0.02138 0.01555 -0.01726 0.00001 -0.00042 136 2PY 0.01084 0.00796 0.04119 0.00001 0.00044 137 2PZ 0.00002 -0.00007 0.00005 0.03597 0.00000 138 3S 0.00978 0.00958 0.00110 -0.00001 -0.00017 139 3PX 0.01522 0.01043 -0.01344 0.00001 -0.00002 140 3PY 0.00411 0.00407 0.02634 0.00001 0.00048 141 3PZ 0.00001 -0.00005 0.00003 0.02801 0.00000 142 4XX -0.00006 -0.00043 0.00068 0.00000 0.00005 143 4YY -0.00159 -0.00095 -0.00240 0.00000 -0.00001 144 4ZZ -0.00034 0.00021 0.00014 0.00000 0.00002 145 4XY -0.00088 -0.00085 -0.00098 0.00000 0.00009 146 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 147 4YZ 0.00000 0.00000 0.00000 -0.00126 0.00000 148 16 O 1S -0.00262 -0.00231 0.00068 0.00000 -0.00003 149 2S 0.00337 0.00525 0.00382 0.00000 0.00017 150 2PX 0.02138 0.01555 0.01726 0.00001 -0.00042 151 2PY -0.01084 -0.00796 0.04119 -0.00001 -0.00044 152 2PZ 0.00002 -0.00007 -0.00005 0.03597 0.00000 153 3S 0.00978 0.00958 -0.00110 -0.00001 -0.00017 154 3PX 0.01522 0.01043 0.01344 0.00001 -0.00002 155 3PY -0.00411 -0.00407 0.02634 -0.00001 -0.00048 156 3PZ 0.00001 -0.00005 -0.00003 0.02801 0.00000 157 4XX -0.00006 -0.00043 -0.00068 0.00000 0.00005 158 4YY -0.00159 -0.00095 0.00240 0.00000 -0.00001 159 4ZZ -0.00034 0.00021 -0.00014 0.00000 0.00002 160 4XY 0.00088 0.00085 -0.00098 0.00000 -0.00009 161 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00126 0.00000 41 42 43 44 45 41 4YY 0.00162 42 4ZZ 0.00053 0.00114 43 4XY 0.00000 0.00000 0.00164 44 4XZ 0.00000 0.00000 0.00000 0.00223 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 46 4 H 1S 0.00039 -0.00010 0.00109 0.00000 0.00000 47 2S 0.00105 -0.00029 0.00021 0.00000 0.00000 48 5 C 1S -0.00036 -0.00055 0.00000 0.00000 0.00000 49 2S 0.00098 0.00060 0.00000 0.00000 0.00000 50 2PX 0.00009 -0.00010 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 -0.00245 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00562 0.00000 53 3S 0.00189 0.00135 0.00000 0.00000 0.00000 54 3PX 0.00086 -0.00074 0.00000 0.00000 0.00000 55 3PY 0.00000 0.00000 -0.00195 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00587 0.00000 57 4XX -0.00035 -0.00007 0.00000 0.00000 0.00000 58 4YY 0.00009 0.00001 0.00000 0.00000 0.00000 59 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 -0.00022 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 -0.00041 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 63 6 C 1S -0.00486 0.00165 -0.00508 0.00000 0.00000 64 2S 0.00744 -0.00399 0.01009 0.00000 0.00000 65 2PX -0.00967 0.00206 0.00075 0.00000 0.00000 66 2PY 0.00350 0.00529 -0.01092 0.00000 0.00000 67 2PZ 0.00000 0.00001 0.00000 0.01342 0.01180 68 3S 0.00963 -0.00063 0.01138 0.00000 0.00000 69 3PX -0.00250 0.00106 -0.00153 0.00000 0.00000 70 3PY -0.00044 0.00021 -0.00345 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.01004 0.00848 72 4XX -0.00051 0.00000 0.00009 0.00000 0.00000 73 4YY 0.00065 -0.00024 -0.00038 0.00000 0.00000 74 4ZZ -0.00036 0.00026 -0.00041 0.00000 0.00000 75 4XY -0.00049 -0.00043 0.00041 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00023 0.00040 77 4YZ 0.00000 0.00000 0.00000 -0.00024 0.00001 78 7 C 1S 0.00113 0.00019 -0.00112 0.00000 0.00000 79 2S -0.00244 -0.00011 0.00217 0.00000 0.00000 80 2PX 0.00416 0.00058 -0.00625 0.00000 0.00000 81 2PY 0.00013 0.00007 -0.00152 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00436 0.01171 83 3S -0.00358 -0.00094 0.00191 0.00000 0.00000 84 3PX 0.00191 0.00035 -0.00115 0.00000 0.00000 85 3PY -0.00048 0.00029 -0.00108 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00302 0.00802 87 4XX 0.00015 -0.00010 0.00033 0.00000 0.00000 88 4YY 0.00012 0.00003 -0.00026 0.00000 0.00000 89 4ZZ 0.00003 0.00002 -0.00013 0.00000 0.00000 90 4XY -0.00015 -0.00014 0.00034 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 -0.00075 -0.00042 92 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 93 8 H 1S 0.00838 0.00087 0.00315 0.00000 0.00000 94 2S 0.00651 0.00175 0.00616 0.00000 0.00000 95 9 N 1S 0.00489 0.00306 0.00000 -0.00001 0.00000 96 2S -0.00998 -0.00598 0.00000 0.00004 0.00000 97 2PX -0.01592 -0.01162 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 -0.01830 0.00000 0.00000 99 2PZ -0.00001 -0.00002 0.00000 -0.03603 0.00000 100 3S -0.01601 -0.00733 0.00000 0.00006 0.00000 101 3PX -0.00918 -0.00617 0.00000 -0.00002 0.00000 102 3PY 0.00000 0.00000 -0.00866 0.00000 -0.00001 103 3PZ -0.00001 -0.00002 0.00000 -0.03114 0.00000 104 4XX -0.00013 -0.00054 0.00000 0.00000 0.00000 105 4YY 0.00039 0.00032 0.00000 0.00000 0.00000 106 4ZZ 0.00043 0.00040 0.00000 -0.00001 0.00000 107 4XY 0.00000 0.00000 0.00131 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 109 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00010 110 10 H 1S 0.00193 0.00152 0.01005 -0.00003 0.00000 111 2S 0.00311 0.00136 0.00652 -0.00002 0.00000 112 11 H 1S 0.00193 0.00152 -0.01005 -0.00003 0.00000 113 2S 0.00311 0.00136 -0.00652 -0.00002 0.00000 114 12 H 1S 0.00838 0.00087 -0.00315 0.00000 0.00000 115 2S 0.00651 0.00175 -0.00616 0.00000 0.00000 116 13 H 1S 0.00039 -0.00010 -0.00109 0.00000 0.00000 117 2S 0.00105 -0.00029 -0.00021 0.00000 0.00000 118 14 N 1S 0.00030 -0.00016 0.00000 0.00000 0.00000 119 2S -0.00074 0.00030 0.00000 0.00000 0.00000 120 2PX 0.00098 0.00012 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 -0.00034 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00278 0.00000 123 3S -0.00229 0.00040 0.00000 0.00000 0.00000 124 3PX 0.00087 -0.00006 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 -0.00032 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00201 0.00000 127 4XX 0.00009 0.00003 0.00000 0.00000 0.00000 128 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 129 4ZZ -0.00001 -0.00002 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00051 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 133 15 O 1S -0.00002 0.00003 -0.00008 0.00000 0.00000 134 2S 0.00000 -0.00003 0.00008 0.00000 0.00000 135 2PX 0.00014 -0.00004 -0.00091 0.00000 0.00000 136 2PY -0.00021 -0.00022 0.00075 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00322 -0.00054 138 3S 0.00019 -0.00015 0.00045 0.00000 0.00000 139 3PX -0.00002 0.00000 -0.00074 0.00000 0.00000 140 3PY -0.00024 -0.00010 0.00044 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00273 -0.00030 142 4XX -0.00003 0.00000 0.00001 0.00000 0.00000 143 4YY 0.00001 0.00003 -0.00005 0.00000 0.00000 144 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 145 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00002 147 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00003 148 16 O 1S -0.00002 0.00003 0.00008 0.00000 0.00000 149 2S 0.00000 -0.00003 -0.00008 0.00000 0.00000 150 2PX 0.00014 -0.00004 0.00091 0.00000 0.00000 151 2PY 0.00021 0.00022 0.00075 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00322 0.00054 153 3S 0.00019 -0.00015 -0.00045 0.00000 0.00000 154 3PX -0.00002 0.00000 0.00074 0.00000 0.00000 155 3PY 0.00024 0.00010 0.00044 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00273 0.00030 157 4XX -0.00003 0.00000 -0.00001 0.00000 0.00000 158 4YY 0.00001 0.00003 0.00005 0.00000 0.00000 159 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00003 -0.00001 0.00002 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00002 0.00002 162 4YZ 0.00000 0.00000 0.00000 0.00005 0.00003 46 47 48 49 50 46 4 H 1S 0.21363 47 2S 0.14425 0.12535 48 5 C 1S 0.01004 0.01617 2.05110 49 2S -0.02340 -0.02873 -0.06473 0.34063 50 2PX 0.01751 -0.00060 0.01438 -0.02729 0.35308 51 2PY 0.04833 0.09249 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00001 0.00001 -0.00002 -0.00004 53 3S -0.03057 -0.04388 -0.16504 0.26826 0.02251 54 3PX 0.02494 0.02422 0.01747 0.00354 0.05979 55 3PY -0.01643 0.00380 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00001 0.00000 -0.00001 -0.00005 57 4XX -0.00537 -0.00482 -0.01696 -0.00280 0.02115 58 4YY 0.00872 0.00595 -0.01752 -0.00251 -0.01258 59 4ZZ 0.00048 0.00109 -0.01167 -0.01568 -0.00154 60 4XY -0.00339 -0.00536 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S -0.00122 0.00252 -0.00400 0.01018 -0.00734 64 2S 0.00285 -0.00400 0.01000 -0.02266 0.02126 65 2PX 0.00482 -0.00171 0.01715 -0.04304 0.02182 66 2PY -0.00386 -0.00075 -0.00539 0.01314 -0.00845 67 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 68 3S 0.01577 0.00428 -0.00237 -0.02282 0.02614 69 3PX 0.00961 0.00334 0.00748 -0.02653 0.02218 70 3PY 0.00211 -0.00376 0.01005 -0.00879 0.00933 71 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 72 4XX -0.00021 -0.00034 -0.00060 0.00131 -0.00289 73 4YY 0.00060 0.00145 -0.00042 0.00122 -0.00025 74 4ZZ 0.00007 0.00005 0.00001 0.00030 0.00073 75 4XY -0.00088 -0.00217 0.00203 -0.00437 0.00561 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S -0.00690 -0.01192 0.01788 -0.03609 0.03337 79 2S 0.01524 0.02361 -0.03719 0.06503 -0.06207 80 2PX 0.01174 0.02676 -0.04374 0.09359 -0.04686 81 2PY -0.03001 -0.05860 0.07007 -0.14539 0.13975 82 2PZ 0.00000 0.00000 -0.00001 0.00001 -0.00006 83 3S 0.04650 0.05528 0.00522 0.02941 -0.07331 84 3PX 0.02714 0.02241 -0.00649 0.00397 -0.01514 85 3PY -0.03027 -0.03536 0.00117 -0.02702 0.06388 86 3PZ 0.00001 0.00000 0.00000 -0.00001 -0.00004 87 4XX 0.00083 -0.00023 0.00137 -0.00432 0.00820 88 4YY -0.00277 -0.00199 -0.00467 0.00860 -0.00821 89 4ZZ -0.00025 -0.00069 0.00186 -0.00447 0.00391 90 4XY -0.00152 -0.00253 0.00477 -0.00951 0.00093 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.02303 -0.02050 -0.00879 0.02013 -0.01571 94 2S -0.02324 -0.02122 -0.01430 0.02931 -0.03246 95 9 N 1S 0.00267 0.00356 -0.00040 0.00043 0.00139 96 2S -0.00513 -0.00753 0.00064 -0.00145 -0.00090 97 2PX -0.01090 -0.01888 -0.00113 0.00305 -0.01004 98 2PY 0.00060 0.00251 0.00000 0.00000 0.00000 99 2PZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 100 3S -0.02412 -0.02890 0.00720 -0.00800 -0.01248 101 3PX -0.01404 -0.01731 0.00009 0.00255 -0.01609 102 3PY -0.00043 0.00021 0.00000 0.00000 0.00000 103 3PZ -0.00001 -0.00003 0.00001 -0.00001 -0.00003 104 4XX 0.00075 0.00094 -0.00001 0.00002 0.00028 105 4YY 0.00036 0.00063 -0.00019 0.00017 0.00046 106 4ZZ 0.00033 0.00029 -0.00007 -0.00017 0.00077 107 4XY -0.00146 -0.00205 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.00177 -0.00167 0.00011 -0.00030 0.00143 111 2S -0.00549 -0.00474 -0.00095 0.00237 -0.00323 112 11 H 1S 0.00559 0.00939 0.00011 -0.00030 0.00143 113 2S 0.01058 0.01440 -0.00095 0.00237 -0.00323 114 12 H 1S 0.00173 0.00661 -0.00879 0.02013 -0.01571 115 2S 0.00559 0.01681 -0.01430 0.02931 -0.03246 116 13 H 1S -0.01235 -0.01942 0.01004 -0.02340 0.01751 117 2S -0.01942 -0.02898 0.01617 -0.02873 -0.00060 118 14 N 1S 0.00516 0.01451 0.01153 -0.02099 -0.06481 119 2S -0.01110 -0.03250 -0.02122 0.03910 0.14571 120 2PX 0.02375 0.01597 0.06466 -0.13192 -0.32539 121 2PY 0.00247 0.02195 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00001 0.00000 -0.00001 -0.00003 123 3S -0.03343 -0.05960 -0.01943 0.02565 0.21931 124 3PX 0.01753 0.01136 0.02152 -0.02844 -0.10152 125 3PY 0.01786 0.01441 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00001 0.00000 -0.00001 -0.00002 127 4XX 0.00014 -0.00338 -0.01031 0.01888 0.01642 128 4YY 0.00053 0.00534 0.00594 -0.01298 -0.02473 129 4ZZ 0.00025 0.00076 0.00163 -0.00228 -0.00122 130 4XY -0.00229 0.00153 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00053 -0.00301 -0.00255 0.00507 0.00951 134 2S -0.00104 0.00836 0.00812 -0.01557 -0.03003 135 2PX -0.00899 0.00060 -0.03229 0.07248 0.12663 136 2PY 0.00377 -0.01847 -0.00528 0.01164 0.03552 137 2PZ 0.00000 -0.00001 0.00001 -0.00001 -0.00004 138 3S -0.00946 0.00632 0.00134 -0.00552 -0.03015 139 3PX -0.00633 -0.00039 -0.02641 0.05620 0.10577 140 3PY 0.00544 -0.01343 0.00072 0.00080 0.01805 141 3PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00002 142 4XX 0.00027 -0.00014 0.00069 -0.00044 0.00259 143 4YY 0.00024 0.00061 0.00127 -0.00256 -0.00528 144 4ZZ -0.00018 0.00022 0.00054 -0.00067 -0.00123 145 4XY -0.00009 -0.00002 0.00082 -0.00150 0.00099 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00223 -0.00931 -0.00255 0.00507 0.00951 149 2S -0.00740 0.01412 0.00812 -0.01557 -0.03003 150 2PX 0.00808 -0.05508 -0.03229 0.07248 0.12663 151 2PY 0.01750 -0.05657 0.00528 -0.01164 -0.03552 152 2PZ 0.00000 0.00003 0.00001 -0.00001 -0.00003 153 3S 0.00419 0.04192 0.00134 -0.00552 -0.03015 154 3PX 0.00091 -0.04569 -0.02641 0.05620 0.10577 155 3PY 0.01596 -0.02941 -0.00072 -0.00080 -0.01805 156 3PZ 0.00000 0.00002 0.00000 -0.00001 -0.00002 157 4XX -0.00066 0.00121 0.00069 -0.00044 0.00259 158 4YY 0.00002 -0.00494 0.00127 -0.00256 -0.00528 159 4ZZ -0.00124 -0.00080 0.00054 -0.00067 -0.00123 160 4XY 0.00093 0.00064 -0.00082 0.00150 -0.00099 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2PY 0.45022 52 2PZ 0.00000 0.40665 53 3S 0.00000 -0.00004 0.32741 54 3PX 0.00000 -0.00003 0.05323 0.09513 55 3PY -0.00401 0.00001 0.00000 0.00000 0.04543 56 3PZ 0.00001 0.26392 -0.00001 -0.00001 0.00000 57 4XX 0.00000 0.00000 -0.00308 -0.00324 0.00000 58 4YY 0.00000 0.00000 -0.00233 0.00103 0.00000 59 4ZZ 0.00000 0.00000 -0.00961 0.00067 0.00000 60 4XY -0.01423 0.00000 0.00000 0.00000 0.00176 61 4XZ 0.00000 -0.00165 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 63 6 C 1S 0.01005 0.00000 -0.00291 0.01163 -0.00517 64 2S -0.02506 0.00001 -0.01250 -0.01359 0.00199 65 2PX -0.03433 0.00001 -0.04509 -0.04538 0.00394 66 2PY 0.01444 0.00000 0.05238 0.00791 0.04726 67 2PZ -0.00001 -0.05159 0.00002 -0.00001 -0.00006 68 3S 0.00039 -0.00006 -0.02443 -0.02533 -0.01841 69 3PX -0.00658 -0.00002 -0.03660 -0.01805 -0.01006 70 3PY 0.00206 0.00004 0.00261 0.00558 0.00549 71 3PZ 0.00000 -0.05959 0.00002 0.00000 -0.00004 72 4XX 0.00318 0.00000 0.00083 -0.00141 0.00009 73 4YY 0.00157 0.00000 0.00087 0.00160 0.00137 74 4ZZ 0.00010 0.00000 0.00054 0.00076 -0.00025 75 4XY -0.00856 0.00000 -0.00459 0.00209 -0.00160 76 4XZ 0.00000 0.00974 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00315 0.00000 0.00000 0.00000 78 7 C 1S -0.07007 0.00001 0.00217 0.00145 -0.00049 79 2S 0.14111 -0.00001 0.03219 -0.02132 0.01522 80 2PX 0.15344 -0.00005 0.06910 0.04756 0.00413 81 2PY -0.24508 0.00003 -0.10286 0.04291 0.02552 82 2PZ 0.00003 0.20325 -0.00001 -0.00001 -0.00006 83 3S 0.18984 0.00003 0.01149 0.01323 -0.00319 84 3PX 0.10147 -0.00004 -0.02611 -0.00663 -0.02626 85 3PY -0.10083 0.00000 -0.00071 -0.00055 0.03414 86 3PZ 0.00002 0.12224 -0.00002 -0.00001 -0.00005 87 4XX -0.00189 0.00000 -0.00335 -0.00031 -0.00067 88 4YY -0.00179 0.00000 0.00556 0.00094 0.00087 89 4ZZ -0.00641 0.00000 -0.00229 0.00080 -0.00056 90 4XY -0.01284 0.00000 -0.00993 0.00040 0.00005 91 4XZ 0.00000 0.00963 0.00000 0.00000 0.00000 92 4YZ 0.00000 -0.01338 0.00000 0.00000 0.00000 93 8 H 1S -0.02938 0.00000 0.04050 0.00882 -0.02637 94 2S -0.05079 -0.00003 0.03787 0.00580 -0.02656 95 9 N 1S 0.00000 0.00004 0.00155 -0.00600 0.00000 96 2S 0.00000 -0.00010 -0.00261 0.01125 0.00000 97 2PX 0.00000 0.00008 0.01440 0.00894 0.00000 98 2PY -0.00463 0.00000 0.00000 0.00000 -0.00541 99 2PZ 0.00000 0.08858 0.00001 -0.00003 0.00001 100 3S 0.00000 -0.00015 -0.00382 0.00064 0.00000 101 3PX 0.00000 0.00015 0.00898 0.00010 0.00000 102 3PY 0.00020 0.00001 0.00000 0.00000 -0.00387 103 3PZ 0.00000 0.09209 0.00000 -0.00003 0.00001 104 4XX 0.00000 0.00000 -0.00048 0.00123 0.00000 105 4YY 0.00000 -0.00001 -0.00015 0.00022 0.00000 106 4ZZ 0.00000 0.00002 -0.00003 -0.00074 0.00000 107 4XY -0.00068 0.00000 0.00000 0.00000 -0.00110 108 4XZ 0.00000 -0.00557 0.00001 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00010 0.00008 -0.00407 0.00150 -0.00006 111 2S -0.00604 0.00010 -0.00043 0.00058 -0.00326 112 11 H 1S -0.00010 0.00008 -0.00407 0.00150 0.00006 113 2S 0.00604 0.00010 -0.00043 0.00058 0.00326 114 12 H 1S 0.02938 0.00000 0.04050 0.00882 0.02637 115 2S 0.05078 -0.00003 0.03787 0.00580 0.02656 116 13 H 1S -0.04833 0.00000 -0.03057 0.02494 0.01643 117 2S -0.09249 0.00001 -0.04388 0.02422 -0.00380 118 14 N 1S 0.00000 -0.00002 0.00519 0.05755 0.00000 119 2S 0.00000 0.00004 -0.01988 -0.13060 0.00000 120 2PX 0.00000 -0.00006 -0.09342 -0.08686 0.00000 121 2PY 0.00715 0.00000 0.00000 0.00000 0.10274 122 2PZ 0.00000 0.09756 -0.00002 0.00001 0.00000 123 3S 0.00000 0.00003 -0.01372 -0.14358 0.00000 124 3PX 0.00000 -0.00004 0.03102 0.02463 0.00000 125 3PY 0.09275 0.00000 0.00000 0.00000 -0.00668 126 3PZ 0.00000 0.04635 -0.00001 0.00000 0.00000 127 4XX 0.00000 0.00000 0.03464 0.01142 0.00000 128 4YY 0.00000 -0.00001 -0.02997 -0.00644 0.00000 129 4ZZ 0.00000 0.00000 0.00232 0.00656 0.00000 130 4XY -0.01206 0.00000 0.00000 0.00000 0.01071 131 4XZ 0.00000 -0.02144 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 133 15 O 1S 0.00601 0.00000 0.01362 -0.01331 -0.00017 134 2S -0.01006 0.00000 -0.03086 0.01946 0.01705 135 2PX 0.02550 0.00001 0.24689 0.11152 0.01934 136 2PY 0.00278 -0.00001 -0.02890 0.07665 -0.10534 137 2PZ 0.00000 -0.07786 -0.00005 -0.00003 -0.00022 138 3S -0.07030 0.00003 -0.02721 0.06923 0.00345 139 3PX 0.03250 0.00001 0.17262 0.06745 0.01804 140 3PY 0.01814 -0.00002 -0.02176 0.03230 -0.06594 141 3PZ -0.00001 -0.06613 -0.00003 -0.00002 -0.00016 142 4XX 0.00213 0.00000 -0.00596 -0.00187 -0.00089 143 4YY 0.00130 0.00000 -0.00034 -0.01036 0.00547 144 4ZZ 0.00088 0.00000 0.00018 0.00098 -0.00111 145 4XY -0.00185 0.00000 -0.00778 -0.00699 0.00337 146 4XZ 0.00000 -0.00170 0.00000 0.00000 0.00001 147 4YZ 0.00000 0.00097 0.00000 0.00000 0.00001 148 16 O 1S -0.00601 0.00000 0.01362 -0.01331 0.00017 149 2S 0.01006 0.00000 -0.03086 0.01946 -0.01705 150 2PX -0.02550 0.00001 0.24689 0.11152 -0.01934 151 2PY 0.00278 0.00000 0.02890 -0.07665 -0.10534 152 2PZ 0.00000 -0.07786 -0.00004 -0.00002 0.00022 153 3S 0.07030 0.00002 -0.02721 0.06923 -0.00345 154 3PX -0.03250 0.00001 0.17262 0.06745 -0.01804 155 3PY 0.01814 0.00001 0.02176 -0.03230 -0.06594 156 3PZ 0.00001 -0.06613 -0.00002 -0.00001 0.00016 157 4XX -0.00213 0.00000 -0.00596 -0.00187 0.00089 158 4YY -0.00130 0.00000 -0.00034 -0.01036 -0.00547 159 4ZZ -0.00088 0.00000 0.00018 0.00098 0.00111 160 4XY -0.00185 0.00000 0.00778 0.00699 0.00337 161 4XZ 0.00000 -0.00170 0.00000 0.00000 -0.00001 162 4YZ 0.00000 -0.00097 0.00000 0.00000 0.00001 56 57 58 59 60 56 3PZ 0.17525 57 4XX 0.00000 0.00249 58 4YY 0.00000 -0.00132 0.00153 59 4ZZ 0.00000 -0.00009 0.00035 0.00093 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00122 61 4XZ -0.00129 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 -0.00201 0.00113 0.00014 0.00129 64 2S 0.00000 0.00471 -0.00233 -0.00002 -0.00255 65 2PX 0.00000 0.01074 -0.00380 -0.00050 -0.00679 66 2PY 0.00000 -0.00097 0.00003 0.00020 0.00141 67 2PZ -0.05263 0.00000 0.00000 0.00000 0.00000 68 3S -0.00005 0.00509 -0.00351 0.00012 -0.00237 69 3PX -0.00002 0.00453 -0.00182 0.00011 -0.00210 70 3PY 0.00003 0.00132 -0.00057 0.00025 0.00039 71 3PZ -0.05211 0.00000 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00005 0.00015 -0.00011 -0.00033 73 4YY 0.00000 -0.00039 0.00011 0.00003 0.00027 74 4ZZ 0.00000 -0.00011 0.00003 0.00003 0.00013 75 4XY 0.00000 0.00011 0.00016 0.00013 0.00032 76 4XZ 0.00615 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00257 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00139 -0.00497 0.00178 0.00467 79 2S 0.00000 -0.00350 0.00778 -0.00424 -0.00937 80 2PX -0.00002 -0.01481 0.00980 -0.00219 0.00227 81 2PY 0.00001 0.00268 0.00426 0.00512 0.01044 82 2PZ 0.12435 0.00000 0.00000 0.00000 0.00000 83 3S 0.00004 -0.00776 0.00978 -0.00179 -0.01092 84 3PX -0.00003 -0.00283 0.00288 -0.00028 -0.00168 85 3PY -0.00001 0.00274 0.00050 0.00072 0.00441 86 3PZ 0.07495 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00082 -0.00044 0.00008 -0.00007 88 4YY 0.00000 -0.00095 0.00063 -0.00026 0.00035 89 4ZZ 0.00000 0.00024 -0.00038 0.00027 0.00038 90 4XY 0.00000 -0.00017 0.00050 0.00034 0.00040 91 4XZ 0.00710 0.00000 0.00000 0.00000 0.00000 92 4YZ -0.00867 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 -0.00258 0.00023 -0.00003 -0.00114 94 2S -0.00002 -0.00413 0.00103 -0.00025 -0.00065 95 9 N 1S 0.00004 -0.00084 0.00026 -0.00007 0.00000 96 2S -0.00009 0.00187 -0.00061 0.00013 0.00000 97 2PX 0.00007 0.00228 -0.00072 0.00014 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 -0.00037 99 2PZ 0.08725 0.00000 0.00000 0.00000 0.00000 100 3S -0.00014 0.00495 -0.00228 0.00001 0.00000 101 3PX 0.00013 0.00169 -0.00080 -0.00002 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 103 3PZ 0.08682 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 -0.00010 0.00007 0.00002 0.00000 105 4YY -0.00001 -0.00008 0.00003 0.00000 0.00000 106 4ZZ 0.00002 -0.00002 0.00001 -0.00001 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00017 108 4XZ -0.00412 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00007 -0.00034 0.00012 0.00000 0.00050 111 2S 0.00008 -0.00108 0.00044 -0.00001 0.00073 112 11 H 1S 0.00007 -0.00034 0.00012 0.00000 -0.00050 113 2S 0.00008 -0.00108 0.00044 -0.00001 -0.00073 114 12 H 1S 0.00000 -0.00258 0.00023 -0.00003 0.00114 115 2S -0.00002 -0.00413 0.00103 -0.00025 0.00065 116 13 H 1S 0.00000 -0.00537 0.00872 0.00048 0.00339 117 2S 0.00001 -0.00482 0.00595 0.00109 0.00536 118 14 N 1S 0.00001 -0.00714 0.00401 0.00202 0.00000 119 2S -0.00002 0.01722 -0.00874 -0.00415 0.00000 120 2PX -0.00002 -0.02375 0.01627 0.01020 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.01158 122 2PZ 0.04019 -0.00001 0.00000 0.00001 0.00000 123 3S -0.00003 0.02497 -0.01427 -0.00494 0.00000 124 3PX -0.00001 -0.01218 0.00690 0.00373 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00111 126 3PZ 0.01869 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00004 -0.00042 -0.00060 0.00000 128 4YY 0.00000 -0.00086 0.00091 0.00051 0.00000 129 4ZZ 0.00000 -0.00048 0.00015 0.00017 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00034 131 4XZ -0.01488 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 -0.00032 -0.00045 -0.00062 -0.00076 134 2S 0.00000 -0.00050 0.00120 0.00147 0.00134 135 2PX 0.00002 -0.00083 -0.00277 -0.00066 -0.00989 136 2PY 0.00000 0.00283 -0.00215 -0.00179 -0.00324 137 2PZ -0.06830 -0.00001 0.00000 0.00000 0.00000 138 3S 0.00002 -0.00158 0.00168 0.00104 -0.00069 139 3PX 0.00001 0.00137 -0.00304 -0.00101 -0.00610 140 3PY -0.00001 0.00192 -0.00134 -0.00076 -0.00121 141 3PZ -0.05358 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00044 -0.00022 -0.00015 0.00038 143 4YY 0.00000 -0.00020 0.00020 0.00022 0.00011 144 4ZZ 0.00000 -0.00010 0.00000 0.00004 -0.00018 145 4XY 0.00000 0.00055 -0.00021 -0.00007 0.00059 146 4XZ -0.00040 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00194 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 -0.00032 -0.00045 -0.00062 0.00076 149 2S 0.00001 -0.00050 0.00120 0.00147 -0.00134 150 2PX 0.00002 -0.00083 -0.00277 -0.00066 0.00989 151 2PY 0.00000 -0.00283 0.00215 0.00179 -0.00325 152 2PZ -0.06830 -0.00001 0.00000 0.00000 0.00000 153 3S 0.00002 -0.00158 0.00168 0.00104 0.00069 154 3PX 0.00001 0.00137 -0.00304 -0.00101 0.00610 155 3PY 0.00001 -0.00192 0.00134 0.00076 -0.00121 156 3PZ -0.05358 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00044 -0.00022 -0.00015 -0.00038 158 4YY 0.00000 -0.00020 0.00020 0.00022 -0.00011 159 4ZZ 0.00000 -0.00010 0.00000 0.00004 0.00018 160 4XY 0.00000 -0.00055 0.00021 0.00007 0.00059 161 4XZ -0.00040 0.00000 0.00000 0.00000 0.00000 162 4YZ -0.00194 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XZ 0.00063 62 4YZ 0.00000 0.00080 63 6 C 1S 0.00000 0.00000 2.05201 64 2S 0.00000 0.00000 -0.06042 0.32157 65 2PX 0.00000 0.00000 -0.00115 0.00658 0.41693 66 2PY 0.00000 0.00000 -0.00280 0.00111 -0.00686 67 2PZ -0.00485 0.01168 0.00000 0.00000 0.00001 68 3S 0.00000 0.00000 -0.17453 0.26330 -0.01816 69 3PX 0.00000 0.00000 0.00781 -0.02394 0.14637 70 3PY 0.00000 0.00000 0.00239 0.01494 0.01319 71 3PZ -0.00319 0.00831 0.00000 0.00000 -0.00002 72 4XX 0.00000 0.00000 -0.01838 -0.00065 0.01157 73 4YY 0.00000 0.00000 -0.01966 0.00106 -0.01678 74 4ZZ 0.00000 0.00000 -0.01120 -0.01607 0.00053 75 4XY 0.00000 0.00000 0.00201 -0.00339 -0.00055 76 4XZ -0.00015 0.00039 0.00000 0.00000 0.00000 77 4YZ 0.00014 0.00001 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00000 0.01764 -0.03660 -0.07979 79 2S 0.00000 0.00000 -0.03666 0.06571 0.16785 80 2PX 0.00000 0.00000 0.08263 -0.16880 -0.31745 81 2PY 0.00000 0.00000 0.00142 0.00121 -0.00018 82 2PZ -0.00443 0.01165 0.00001 -0.00003 -0.00009 83 3S 0.00000 0.00000 0.01142 0.01635 0.07802 84 3PX 0.00000 0.00000 0.01317 -0.04170 -0.07548 85 3PY 0.00000 0.00000 -0.00856 0.00407 0.02529 86 3PZ -0.00265 0.00815 0.00000 -0.00001 -0.00004 87 4XX 0.00000 0.00000 -0.00625 0.01107 0.00495 88 4YY 0.00000 0.00000 0.00314 -0.00750 -0.01166 89 4ZZ 0.00000 0.00000 0.00183 -0.00433 -0.00607 90 4XY 0.00000 0.00000 -0.00006 0.00047 0.00309 91 4XZ 0.00020 -0.00041 0.00000 0.00000 0.00000 92 4YZ 0.00012 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 -0.00734 0.01615 -0.01296 94 2S 0.00000 0.00000 -0.01213 0.02454 -0.02869 95 9 N 1S 0.00000 0.00000 -0.00425 0.00768 -0.01561 96 2S 0.00000 0.00000 0.00990 -0.01849 0.03465 97 2PX 0.00000 0.00000 0.01299 -0.02521 0.03928 98 2PY 0.00000 0.00000 0.01007 -0.02017 0.02490 99 2PZ 0.00398 0.00000 0.00001 -0.00001 0.00005 100 3S -0.00001 0.00000 0.01354 -0.01965 0.10749 101 3PX 0.00000 0.00000 0.00506 -0.00813 0.03680 102 3PY 0.00000 0.00000 0.00370 -0.00912 0.00339 103 3PZ 0.00381 0.00000 0.00001 -0.00002 0.00007 104 4XX 0.00000 0.00000 -0.00053 0.00118 -0.00358 105 4YY 0.00000 0.00000 -0.00006 0.00026 -0.00176 106 4ZZ 0.00000 0.00000 -0.00010 -0.00005 -0.00061 107 4XY 0.00000 0.00000 -0.00245 0.00507 -0.00778 108 4XZ -0.00010 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00010 0.00000 -0.00001 0.00001 110 10 H 1S 0.00000 0.00000 -0.00982 0.01986 -0.02981 111 2S 0.00000 0.00000 -0.01137 0.02300 -0.04538 112 11 H 1S 0.00000 0.00000 0.00667 -0.01331 0.01899 113 2S 0.00000 0.00000 0.00326 -0.00704 0.00701 114 12 H 1S 0.00000 0.00000 -0.06050 0.11424 -0.13106 115 2S 0.00000 0.00000 -0.01416 0.02672 -0.11400 116 13 H 1S 0.00000 0.00000 0.01312 -0.02716 -0.03983 117 2S 0.00000 0.00000 0.01528 -0.02750 -0.06848 118 14 N 1S 0.00000 0.00000 0.00187 -0.00519 -0.01010 119 2S 0.00001 0.00000 -0.00404 0.01136 0.02165 120 2PX -0.00001 0.00000 0.00956 -0.02320 -0.04246 121 2PY 0.00000 0.00000 -0.00120 0.00253 0.00419 122 2PZ 0.01505 0.00000 0.00000 0.00000 0.00001 123 3S 0.00001 0.00000 -0.01593 0.03472 0.08743 124 3PX 0.00000 0.00000 0.00677 -0.01575 -0.03708 125 3PY 0.00000 0.00000 0.00629 -0.00963 -0.03041 126 3PZ 0.00820 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00037 -0.00050 -0.00205 128 4YY 0.00000 0.00000 0.00044 -0.00158 -0.00218 129 4ZZ 0.00000 0.00000 0.00006 -0.00025 -0.00044 130 4XY 0.00000 0.00000 -0.00013 0.00059 0.00035 131 4XZ 0.00044 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00040 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00047 -0.00097 -0.00171 134 2S 0.00000 0.00000 -0.00082 0.00166 0.00271 135 2PX 0.00001 0.00000 0.00344 -0.00276 -0.01075 136 2PY 0.00000 0.00000 -0.00429 0.00673 0.01460 137 2PZ 0.00880 0.00312 0.00000 0.00000 -0.00001 138 3S 0.00000 0.00000 -0.00431 0.00803 0.01943 139 3PX 0.00000 0.00000 0.00229 -0.00151 -0.00705 140 3PY 0.00000 0.00000 -0.00209 0.00326 0.00580 141 3PZ 0.00478 0.00235 0.00000 0.00000 -0.00001 142 4XX 0.00000 0.00000 -0.00009 0.00004 0.00031 143 4YY 0.00000 0.00000 0.00029 -0.00054 -0.00088 144 4ZZ 0.00000 0.00000 -0.00007 -0.00012 -0.00004 145 4XY 0.00000 0.00000 -0.00041 0.00079 0.00187 146 4XZ -0.00041 -0.00012 0.00000 0.00000 0.00000 147 4YZ -0.00075 -0.00011 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 -0.00027 0.00063 0.00149 149 2S 0.00000 0.00000 0.00027 -0.00089 -0.00192 150 2PX 0.00001 0.00000 -0.00655 0.01521 0.02369 151 2PY 0.00000 0.00000 0.00021 -0.00136 -0.00302 152 2PZ 0.00880 -0.00312 0.00000 -0.00001 -0.00001 153 3S 0.00000 0.00000 0.00522 -0.00823 -0.02634 154 3PX 0.00000 0.00000 -0.00643 0.01432 0.02630 155 3PY 0.00000 0.00000 0.00125 -0.00229 -0.00914 156 3PZ 0.00478 -0.00235 0.00000 -0.00001 -0.00001 157 4XX 0.00000 0.00000 -0.00017 0.00020 0.00069 158 4YY 0.00000 0.00000 -0.00004 0.00000 -0.00017 159 4ZZ 0.00000 0.00000 -0.00021 0.00017 0.00064 160 4XY 0.00000 0.00000 -0.00021 0.00030 0.00081 161 4XZ -0.00041 0.00012 0.00000 0.00000 0.00000 162 4YZ 0.00075 -0.00011 0.00000 0.00000 0.00000 66 67 68 69 70 66 2PY 0.40734 67 2PZ 0.00000 0.36571 68 3S -0.01183 0.00002 0.26978 69 3PX -0.00486 0.00004 -0.01210 0.07424 70 3PY 0.12237 0.00000 0.00371 0.00739 0.04636 71 3PZ 0.00000 0.25809 0.00002 0.00003 0.00000 72 4XX 0.00157 0.00000 -0.00148 0.00262 0.00096 73 4YY 0.00434 0.00000 0.00244 -0.00454 0.00082 74 4ZZ -0.00028 0.00000 -0.01199 0.00133 -0.00088 75 4XY -0.01954 0.00000 -0.00491 -0.00049 -0.00533 76 4XZ 0.00000 0.00531 0.00000 0.00000 0.00000 77 4YZ 0.00000 -0.00689 0.00000 0.00000 0.00000 78 7 C 1S 0.00166 -0.00001 0.01230 -0.01101 -0.00802 79 2S -0.00016 0.00002 0.01226 0.03752 0.00218 80 2PX 0.00073 -0.00008 -0.14224 -0.10219 -0.02180 81 2PY 0.01919 0.00001 -0.04686 0.00057 0.01403 82 2PZ 0.00000 0.23162 -0.00007 -0.00002 0.00004 83 3S -0.03279 0.00000 -0.03228 -0.00160 -0.00767 84 3PX -0.02026 0.00000 -0.00741 -0.00254 -0.00456 85 3PY 0.02478 -0.00002 -0.02911 -0.00422 0.00247 86 3PZ -0.00001 0.14847 -0.00004 0.00000 0.00003 87 4XX -0.00054 0.00001 0.01012 0.00177 0.00109 88 4YY -0.00001 0.00000 -0.00801 -0.00453 -0.00120 89 4ZZ 0.00065 -0.00001 -0.00189 -0.00128 0.00007 90 4XY -0.01303 0.00000 -0.00213 0.00082 -0.00364 91 4XZ 0.00000 -0.01549 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00090 0.00000 0.00000 0.00000 93 8 H 1S -0.02944 0.00000 0.03991 -0.02023 -0.02279 94 2S -0.06145 0.00003 0.04937 -0.02617 -0.03340 95 9 N 1S -0.00614 -0.00005 0.02666 0.00796 -0.00955 96 2S 0.01413 0.00012 -0.05436 -0.01406 0.01816 97 2PX 0.03527 -0.00008 -0.07748 -0.01113 0.03856 98 2PY 0.00461 -0.00001 -0.06041 0.00871 0.00615 99 2PZ 0.00001 -0.10725 -0.00008 -0.00001 0.00009 100 3S 0.02749 0.00020 -0.07452 -0.00065 0.03249 101 3PX 0.02819 -0.00015 -0.03945 -0.00403 0.02494 102 3PY -0.01101 -0.00008 -0.02850 -0.00134 -0.00173 103 3PZ 0.00001 -0.11794 -0.00009 0.00000 0.00008 104 4XX -0.00344 0.00000 -0.00051 -0.00130 -0.00042 105 4YY 0.00039 0.00001 0.00154 -0.00052 -0.00073 106 4ZZ -0.00019 -0.00002 0.00204 0.00106 -0.00080 107 4XY -0.00816 0.00000 0.00667 -0.00434 -0.00274 108 4XZ 0.00001 0.00712 -0.00001 0.00000 0.00001 109 4YZ 0.00000 0.00147 -0.00002 0.00000 0.00000 110 10 H 1S -0.02340 -0.00010 0.04446 -0.01403 -0.01391 111 2S -0.03681 -0.00017 0.04111 -0.01832 -0.01812 112 11 H 1S 0.01277 -0.00008 -0.02881 0.00879 0.00209 113 2S 0.03088 -0.00005 -0.00958 0.01176 0.00651 114 12 H 1S 0.23148 -0.00003 0.10023 -0.05318 0.06890 115 2S 0.20774 -0.00001 0.02746 -0.03661 0.05653 116 13 H 1S -0.01697 -0.00001 -0.06284 -0.01834 -0.00685 117 2S -0.03460 -0.00001 -0.03766 -0.01633 -0.00800 118 14 N 1S 0.00173 0.00000 -0.01817 -0.00831 0.00273 119 2S -0.00171 0.00000 0.03804 0.01696 -0.00533 120 2PX 0.00316 -0.00001 -0.03041 -0.02738 -0.01526 121 2PY 0.00179 0.00000 -0.00146 -0.02258 -0.02451 122 2PZ 0.00000 -0.02844 -0.00001 0.00000 0.00001 123 3S -0.02430 0.00002 0.05836 0.04401 -0.00734 124 3PX 0.01110 0.00000 -0.02822 -0.02220 -0.00286 125 3PY -0.01209 0.00003 0.01232 -0.00231 -0.00241 126 3PZ 0.00000 -0.02194 -0.00001 0.00000 0.00001 127 4XX 0.00046 0.00000 -0.00390 -0.00231 -0.00036 128 4YY 0.00059 0.00000 0.00115 0.00017 0.00058 129 4ZZ 0.00073 0.00000 -0.00141 -0.00054 0.00052 130 4XY -0.00108 0.00000 -0.00579 -0.00627 -0.00369 131 4XZ 0.00000 0.00491 0.00001 0.00000 0.00000 132 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 133 15 O 1S -0.00035 0.00000 0.00127 -0.00054 -0.00487 134 2S 0.00026 0.00000 -0.00481 -0.00470 0.00569 135 2PX 0.00079 0.00000 -0.09079 -0.05780 -0.01179 136 2PY 0.00090 0.00001 0.05136 0.06340 0.04615 137 2PZ 0.00000 0.01937 0.00000 0.00003 0.00002 138 3S 0.00874 -0.00003 -0.01324 0.00219 0.01812 139 3PX -0.00264 0.00001 -0.05778 -0.03893 -0.01045 140 3PY -0.00178 0.00002 0.03828 0.04086 0.02715 141 3PZ 0.00000 0.01985 0.00000 0.00002 0.00002 142 4XX -0.00012 0.00000 0.00375 0.00252 0.00064 143 4YY -0.00018 0.00000 -0.00225 -0.00351 -0.00316 144 4ZZ -0.00015 0.00000 -0.00028 -0.00004 0.00013 145 4XY 0.00048 0.00000 0.00327 0.00118 -0.00066 146 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 147 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 148 16 O 1S -0.00061 0.00000 0.00258 0.00139 -0.00219 149 2S 0.00216 0.00000 -0.00734 -0.00050 0.00814 150 2PX -0.00170 0.00001 0.02421 0.03155 0.01409 151 2PY 0.00060 0.00000 0.04511 0.04821 0.02268 152 2PZ 0.00000 0.03964 0.00005 -0.00001 -0.00006 153 3S -0.00256 0.00001 -0.01078 -0.01117 0.00714 154 3PX -0.00248 0.00000 0.01981 0.02662 0.01057 155 3PY -0.00194 0.00000 0.03167 0.03048 0.01518 156 3PZ 0.00000 0.03177 0.00004 -0.00001 -0.00004 157 4XX 0.00008 0.00000 -0.00063 -0.00064 -0.00029 158 4YY -0.00013 0.00000 0.00296 0.00256 0.00060 159 4ZZ 0.00019 0.00000 0.00010 0.00014 -0.00004 160 4XY 0.00018 0.00000 -0.00102 -0.00057 -0.00043 161 4XZ 0.00000 0.00041 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00094 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PZ 0.18423 72 4XX 0.00000 0.00082 73 4YY 0.00000 -0.00048 0.00124 74 4ZZ 0.00000 0.00016 0.00000 0.00093 75 4XY 0.00000 -0.00001 -0.00028 0.00020 0.00160 76 4XZ 0.00341 0.00000 0.00000 0.00000 0.00000 77 4YZ -0.00472 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 -0.00628 0.00298 0.00176 -0.00002 79 2S 0.00000 0.01109 -0.00730 -0.00417 -0.00021 80 2PX -0.00003 -0.00546 0.01164 0.00658 0.00286 81 2PY 0.00000 -0.00089 -0.00008 0.00082 0.01387 82 2PZ 0.15229 -0.00001 0.00000 0.00000 0.00000 83 3S -0.00002 0.00929 -0.00602 -0.00183 0.00199 84 3PX 0.00001 -0.00139 0.00316 0.00145 -0.00015 85 3PY -0.00001 0.00075 -0.00074 0.00029 0.00464 86 3PZ 0.09826 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00001 -0.00010 -0.00046 -0.00002 88 4YY 0.00000 -0.00011 0.00041 0.00028 0.00021 89 4ZZ 0.00000 -0.00046 0.00026 0.00028 0.00002 90 4XY 0.00000 0.00006 -0.00028 0.00000 0.00132 91 4XZ -0.01140 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00143 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00076 -0.00267 -0.00025 0.00148 94 2S 0.00003 0.00027 -0.00270 -0.00060 0.00283 95 9 N 1S -0.00004 -0.00186 0.00117 -0.00049 -0.00100 96 2S 0.00010 0.00358 -0.00267 0.00112 0.00185 97 2PX -0.00010 0.00745 -0.00464 0.00098 0.00475 98 2PY 0.00000 0.00133 -0.00032 0.00060 0.00075 99 2PZ -0.09166 0.00001 -0.00001 0.00000 0.00001 100 3S 0.00015 0.00719 -0.00687 0.00130 0.00181 101 3PX -0.00014 0.00477 -0.00336 0.00027 0.00179 102 3PY -0.00005 0.00056 -0.00026 0.00030 0.00105 103 3PZ -0.09636 0.00001 -0.00001 0.00000 0.00001 104 4XX 0.00000 -0.00008 0.00025 -0.00009 0.00029 105 4YY 0.00001 -0.00020 0.00014 0.00001 -0.00019 106 4ZZ -0.00002 -0.00014 0.00005 0.00001 -0.00010 107 4XY 0.00000 -0.00014 -0.00002 -0.00020 0.00041 108 4XZ 0.00500 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00106 0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.00008 -0.00203 0.00084 -0.00059 -0.00038 111 2S -0.00012 -0.00199 0.00110 -0.00092 0.00088 112 11 H 1S -0.00005 -0.00044 0.00075 0.00052 -0.00144 113 2S -0.00003 -0.00093 0.00172 0.00009 -0.00265 114 12 H 1S 0.00000 -0.00299 0.00909 -0.00602 -0.01343 115 2S 0.00001 -0.00303 0.00838 -0.00201 -0.01248 116 13 H 1S 0.00000 0.00174 0.00069 0.00088 0.00945 117 2S 0.00000 -0.00111 0.00188 0.00104 0.00828 118 14 N 1S 0.00000 0.00023 0.00020 -0.00020 -0.00027 119 2S 0.00000 -0.00049 -0.00045 0.00051 0.00065 120 2PX -0.00001 0.00114 0.00151 0.00010 -0.00220 121 2PY -0.00001 -0.00016 0.00025 -0.00003 0.00039 122 2PZ -0.02441 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 0.00006 -0.00266 -0.00027 0.00140 124 3PX 0.00000 0.00009 0.00116 0.00038 -0.00038 125 3PY 0.00002 -0.00017 0.00067 0.00026 -0.00099 126 3PZ -0.01730 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.00008 0.00007 0.00009 0.00013 128 4YY 0.00000 0.00008 0.00006 -0.00004 -0.00026 129 4ZZ 0.00000 0.00001 -0.00001 -0.00001 0.00003 130 4XY 0.00000 -0.00008 -0.00002 0.00002 0.00031 131 4XZ 0.00468 0.00000 0.00000 0.00000 0.00000 132 4YZ -0.00117 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00009 0.00010 0.00007 0.00008 134 2S 0.00000 -0.00029 -0.00011 -0.00002 -0.00036 135 2PX -0.00001 -0.00052 0.00032 0.00085 0.00141 136 2PY 0.00001 -0.00001 -0.00094 -0.00072 -0.00070 137 2PZ 0.00739 0.00000 0.00000 0.00000 0.00000 138 3S -0.00002 -0.00022 -0.00063 -0.00040 0.00018 139 3PX 0.00000 -0.00044 0.00024 0.00064 0.00093 140 3PY 0.00002 0.00001 -0.00054 -0.00038 -0.00066 141 3PZ 0.00986 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 143 4YY 0.00000 0.00001 0.00007 0.00005 -0.00005 144 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00006 145 4XY 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 146 4XZ 0.00035 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00031 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00005 -0.00004 0.00004 0.00011 149 2S 0.00000 -0.00009 0.00004 0.00003 -0.00036 150 2PX 0.00002 -0.00075 -0.00089 -0.00006 0.00231 151 2PY 0.00001 0.00031 0.00000 0.00008 -0.00094 152 2PZ 0.04385 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 -0.00033 0.00064 0.00010 -0.00089 154 3PX 0.00001 -0.00052 -0.00090 -0.00010 0.00186 155 3PY 0.00000 0.00007 0.00018 0.00003 -0.00071 156 3PZ 0.03430 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00002 0.00000 0.00002 158 4YY 0.00000 0.00003 0.00001 0.00001 -0.00005 159 4ZZ 0.00000 0.00001 -0.00002 -0.00002 0.00000 160 4XY 0.00000 -0.00001 -0.00001 -0.00002 0.00005 161 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00118 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4XZ 0.00053 77 4YZ 0.00013 0.00032 78 7 C 1S 0.00000 0.00000 2.05306 79 2S 0.00000 0.00000 -0.06397 0.33176 80 2PX 0.00000 0.00000 -0.00180 -0.00383 0.43138 81 2PY 0.00000 0.00000 -0.00406 0.00539 0.01207 82 2PZ 0.01161 -0.00092 0.00000 -0.00001 0.00002 83 3S 0.00000 0.00000 -0.17630 0.26777 0.07992 84 3PX 0.00000 0.00000 -0.00359 0.01368 0.11797 85 3PY 0.00000 0.00000 -0.00220 0.02747 -0.00934 86 3PZ 0.00767 -0.00017 0.00000 0.00000 -0.00001 87 4XX 0.00000 0.00000 -0.01804 -0.00120 -0.01169 88 4YY 0.00000 0.00000 -0.01963 0.00113 0.01731 89 4ZZ 0.00000 0.00000 -0.01111 -0.01639 -0.00093 90 4XY 0.00000 0.00000 -0.00227 0.00412 -0.00058 91 4XZ -0.00003 0.00034 0.00000 0.00000 0.00000 92 4YZ -0.00033 -0.00007 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 -0.00100 0.00200 -0.00454 94 2S 0.00000 0.00000 0.00214 -0.00386 0.00085 95 9 N 1S 0.00000 0.00000 0.00221 -0.00502 0.01082 96 2S 0.00001 0.00000 -0.00466 0.01051 -0.02276 97 2PX 0.00000 0.00000 -0.00741 0.01924 -0.03433 98 2PY 0.00000 0.00000 -0.00347 0.00658 -0.01205 99 2PZ -0.00539 -0.00180 -0.00001 0.00003 -0.00003 100 3S 0.00001 0.00000 -0.01652 0.03542 -0.08596 101 3PX 0.00000 0.00000 -0.00675 0.01655 -0.03580 102 3PY 0.00000 0.00000 0.00056 0.00046 0.00009 103 3PZ -0.00387 -0.00019 -0.00001 0.00003 -0.00005 104 4XX 0.00000 0.00000 0.00045 -0.00094 0.00227 105 4YY 0.00000 0.00000 0.00035 -0.00095 0.00165 106 4ZZ 0.00000 0.00000 0.00013 -0.00041 0.00073 107 4XY 0.00000 0.00000 0.00080 -0.00176 0.00322 108 4XZ -0.00020 -0.00035 0.00000 0.00000 0.00000 109 4YZ 0.00005 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00411 -0.00938 0.01742 111 2S 0.00000 0.00000 0.00519 -0.01171 0.02610 112 11 H 1S 0.00000 0.00000 -0.00168 0.00240 -0.00543 113 2S 0.00000 0.00000 -0.00032 0.00018 0.00137 114 12 H 1S 0.00000 0.00000 0.01263 -0.02807 0.03855 115 2S 0.00000 0.00000 0.01725 -0.03264 0.07656 116 13 H 1S 0.00000 0.00000 -0.06174 0.11826 0.13778 117 2S 0.00000 0.00000 -0.01112 0.02048 0.10211 118 14 N 1S 0.00000 0.00000 -0.00371 0.00512 0.01357 119 2S 0.00000 0.00000 0.00953 -0.01379 -0.03116 120 2PX 0.00000 0.00000 -0.01619 0.03336 0.05527 121 2PY 0.00000 0.00000 0.00440 -0.00745 -0.00953 122 2PZ -0.00004 0.00086 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.01155 -0.01408 -0.10708 124 3PX 0.00000 0.00000 -0.00487 0.00876 0.04598 125 3PY 0.00000 0.00000 -0.00249 0.00078 0.04151 126 3PZ -0.00019 0.00067 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00055 0.00140 0.00454 128 4YY 0.00000 0.00000 -0.00025 0.00009 0.00151 129 4ZZ 0.00000 0.00000 0.00020 -0.00062 0.00016 130 4XY 0.00000 0.00000 0.00104 -0.00189 -0.00305 131 4XZ -0.00055 -0.00024 0.00000 0.00000 0.00000 132 4YZ -0.00001 0.00001 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 -0.00126 0.00323 0.00450 134 2S 0.00000 0.00000 0.00317 -0.00770 -0.00967 135 2PX 0.00000 0.00000 -0.01200 0.02836 0.03514 136 2PY 0.00000 0.00000 0.00642 -0.01995 -0.02210 137 2PZ -0.00341 -0.00136 0.00000 0.00000 0.00002 138 3S 0.00000 0.00000 0.00380 -0.00813 -0.03181 139 3PX 0.00000 0.00000 -0.00798 0.01868 0.02487 140 3PY 0.00000 0.00000 0.00453 -0.01399 -0.01054 141 3PZ -0.00240 -0.00112 0.00000 0.00000 0.00001 142 4XX 0.00000 0.00000 0.00054 -0.00135 -0.00070 143 4YY 0.00000 0.00000 -0.00046 0.00135 0.00123 144 4ZZ 0.00000 0.00000 0.00014 -0.00051 -0.00033 145 4XY 0.00000 0.00000 0.00107 -0.00181 -0.00355 146 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00015 0.00004 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00057 -0.00052 -0.00264 149 2S 0.00000 0.00000 -0.00138 0.00122 0.00390 150 2PX 0.00000 0.00000 0.01274 -0.02681 -0.03289 151 2PY 0.00000 0.00000 -0.00069 0.00173 0.00569 152 2PZ -0.00252 -0.00145 0.00000 0.00001 0.00002 153 3S 0.00000 0.00000 -0.00308 0.00169 0.03739 154 3PX 0.00000 0.00000 0.00952 -0.01970 -0.03547 155 3PY 0.00000 0.00000 -0.00044 -0.00037 0.01268 156 3PZ -0.00185 -0.00119 0.00000 0.00000 0.00002 157 4XX 0.00000 0.00000 0.00021 -0.00029 -0.00129 158 4YY 0.00000 0.00000 -0.00013 0.00023 -0.00006 159 4ZZ 0.00000 0.00000 0.00010 -0.00035 -0.00107 160 4XY 0.00000 0.00000 0.00006 -0.00024 -0.00093 161 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 162 4YZ -0.00011 -0.00004 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PY 0.43129 82 2PZ 0.00000 0.31734 83 3S -0.02274 0.00005 0.28823 84 3PX -0.03409 0.00001 0.03327 0.07487 85 3PY 0.17028 -0.00004 -0.00492 -0.03849 0.09804 86 3PZ 0.00000 0.20433 0.00004 0.00001 -0.00004 87 4XX 0.00237 0.00000 -0.00254 -0.00206 0.00055 88 4YY 0.00310 0.00000 0.00394 0.00297 0.00138 89 4ZZ 0.00022 0.00000 -0.01223 -0.00118 -0.00079 90 4XY 0.02067 0.00000 0.00331 -0.00113 0.00750 91 4XZ 0.00000 -0.00516 0.00000 0.00000 0.00000 92 4YZ 0.00000 -0.00712 0.00000 0.00000 0.00000 93 8 H 1S -0.00381 0.00000 0.01761 -0.00537 -0.00361 94 2S -0.00377 0.00001 0.01084 -0.00501 -0.00666 95 9 N 1S 0.00124 -0.00001 -0.01995 0.01146 0.00083 96 2S -0.00129 0.00003 0.03910 -0.02295 -0.00030 97 2PX -0.00518 -0.00003 0.04974 -0.03138 0.00421 98 2PY 0.00271 -0.00001 0.02522 -0.01264 -0.00220 99 2PZ -0.00001 -0.03085 0.00003 -0.00001 0.00002 100 3S -0.01532 0.00003 0.06088 -0.04621 0.00045 101 3PX -0.01231 -0.00002 0.03063 -0.02270 -0.00005 102 3PY -0.00040 -0.00007 0.01449 -0.00570 -0.00171 103 3PZ 0.00000 -0.02700 0.00004 -0.00002 0.00002 104 4XX 0.00039 0.00000 0.00031 0.00039 -0.00028 105 4YY 0.00025 0.00000 -0.00099 0.00070 -0.00018 106 4ZZ 0.00050 -0.00001 -0.00189 0.00103 0.00029 107 4XY 0.00081 0.00000 -0.00021 0.00085 0.00000 108 4XZ 0.00000 -0.00035 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00145 0.00001 0.00000 0.00000 110 10 H 1S 0.00179 -0.00001 -0.01397 0.00993 -0.00068 111 2S 0.00558 -0.00005 -0.01099 0.01005 -0.00002 112 11 H 1S -0.00063 -0.00001 0.00762 -0.00411 -0.00304 113 2S -0.00760 0.00005 -0.00542 0.00354 -0.00499 114 12 H 1S -0.01953 0.00001 -0.03885 0.00239 -0.00489 115 2S -0.04146 0.00001 -0.03492 0.01625 -0.01338 116 13 H 1S 0.23509 0.00002 0.10884 0.02450 0.09412 117 2S 0.18240 0.00003 0.02305 0.02521 0.05243 118 14 N 1S -0.00773 0.00000 0.03262 -0.00785 -0.02438 119 2S 0.02050 -0.00001 -0.07231 0.01552 0.05583 120 2PX -0.03626 0.00002 0.05656 0.01880 -0.00802 121 2PY 0.00775 0.00000 -0.05564 -0.05153 0.05372 122 2PZ 0.00000 0.00266 0.00001 0.00000 -0.00001 123 3S 0.02933 -0.00003 -0.09718 -0.00138 0.07374 124 3PX -0.00313 0.00000 0.03364 -0.00258 -0.00244 125 3PY -0.05536 0.00005 0.00794 0.03355 -0.02856 126 3PZ 0.00000 -0.00474 0.00001 0.00000 -0.00001 127 4XX 0.00002 0.00000 0.00031 -0.00452 0.00452 128 4YY -0.00418 0.00000 0.00350 0.00484 -0.00821 129 4ZZ 0.00094 0.00000 0.00184 -0.00128 -0.00117 130 4XY 0.00729 0.00000 -0.00174 -0.01179 0.00983 131 4XZ 0.00000 -0.01072 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00073 0.00001 0.00001 -0.00001 133 15 O 1S 0.00232 0.00000 -0.00159 0.00215 0.01452 134 2S -0.01063 0.00001 -0.00419 -0.01224 -0.02353 135 2PX 0.01406 -0.00001 0.08752 -0.08838 0.06221 136 2PY -0.01840 -0.00002 0.00079 0.08002 -0.11748 137 2PZ -0.00001 -0.05555 0.00010 0.00007 -0.00008 138 3S 0.01897 -0.00002 0.00975 -0.02568 -0.03972 139 3PX 0.00353 0.00000 0.05208 -0.05871 0.04721 140 3PY -0.02128 -0.00001 -0.00672 0.05747 -0.07304 141 3PZ 0.00000 -0.03827 0.00008 0.00004 -0.00006 142 4XX -0.00041 0.00000 -0.00366 0.00368 -0.00209 143 4YY -0.00093 0.00000 -0.00075 -0.00343 0.00755 144 4ZZ -0.00178 0.00000 0.00103 0.00007 -0.00134 145 4XY 0.00106 0.00000 -0.00660 0.00004 0.00238 146 4XZ 0.00000 -0.00022 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00245 0.00000 0.00000 0.00000 148 16 O 1S 0.00349 0.00000 -0.00857 0.00015 0.00842 149 2S -0.00760 0.00000 0.02378 0.00413 -0.02221 150 2PX 0.04002 -0.00003 -0.07911 -0.01419 0.01940 151 2PY -0.01538 0.00001 -0.01913 0.08744 -0.03635 152 2PZ -0.00001 -0.04953 -0.00014 -0.00002 0.00008 153 3S -0.04228 0.00004 0.04074 0.00996 -0.04922 154 3PX 0.03645 -0.00003 -0.06105 -0.01183 0.01940 155 3PY -0.01997 0.00002 -0.01109 0.06084 -0.03417 156 3PZ -0.00001 -0.03666 -0.00010 -0.00001 0.00005 157 4XX 0.00133 0.00000 0.00105 -0.00111 0.00069 158 4YY -0.00016 0.00000 -0.00277 0.00512 0.00025 159 4ZZ 0.00029 0.00000 -0.00106 -0.00085 0.00012 160 4XY 0.00105 0.00000 -0.00152 -0.00350 0.00122 161 4XZ 0.00000 0.00061 0.00000 0.00000 0.00000 162 4YZ 0.00000 -0.00206 -0.00001 0.00000 0.00000 86 87 88 89 90 86 3PZ 0.13386 87 4XX 0.00000 0.00084 88 4YY 0.00000 -0.00050 0.00124 89 4ZZ 0.00000 0.00019 0.00000 0.00095 90 4XY 0.00000 0.00004 0.00023 -0.00020 0.00165 91 4XZ -0.00338 0.00000 0.00000 0.00000 0.00000 92 4YZ -0.00425 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 -0.00013 0.00069 0.00003 0.00092 94 2S 0.00001 -0.00033 0.00157 0.00002 0.00228 95 9 N 1S -0.00001 0.00015 0.00033 0.00006 0.00020 96 2S 0.00003 -0.00026 -0.00074 -0.00011 -0.00047 97 2PX -0.00002 -0.00107 -0.00091 0.00027 -0.00187 98 2PY -0.00002 0.00002 -0.00023 -0.00034 -0.00024 99 2PZ -0.03299 0.00000 0.00000 0.00000 0.00000 100 3S 0.00004 0.00031 -0.00284 -0.00093 -0.00110 101 3PX -0.00002 -0.00041 -0.00094 -0.00015 -0.00154 102 3PY -0.00006 -0.00005 0.00006 -0.00008 0.00019 103 3PZ -0.02687 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 -0.00001 0.00008 0.00003 0.00010 105 4YY 0.00000 0.00002 0.00005 0.00001 0.00001 106 4ZZ -0.00001 0.00001 0.00001 0.00001 0.00002 107 4XY 0.00000 0.00008 0.00012 0.00003 0.00030 108 4XZ -0.00061 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00099 0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.00001 0.00030 0.00053 0.00011 0.00108 111 2S -0.00004 0.00015 0.00112 0.00015 0.00158 112 11 H 1S -0.00001 0.00011 -0.00019 -0.00028 -0.00039 113 2S 0.00003 -0.00007 -0.00005 -0.00011 -0.00137 114 12 H 1S 0.00000 0.00203 0.00072 0.00058 -0.00955 115 2S 0.00000 -0.00113 0.00243 0.00109 -0.00960 116 13 H 1S 0.00001 -0.00276 0.00839 -0.00585 0.01363 117 2S 0.00002 -0.00200 0.00669 -0.00165 0.01100 118 14 N 1S 0.00000 -0.00205 0.00147 -0.00088 0.00094 119 2S 0.00000 0.00436 -0.00357 0.00215 -0.00185 120 2PX 0.00001 -0.00717 0.00559 -0.00090 0.00439 121 2PY -0.00001 0.00021 -0.00004 0.00044 0.00060 122 2PZ -0.00073 0.00000 0.00000 0.00000 0.00000 123 3S -0.00001 0.00718 -0.00765 0.00232 -0.00160 124 3PX 0.00000 -0.00351 0.00307 -0.00038 0.00107 125 3PY 0.00004 0.00006 -0.00043 -0.00035 -0.00287 126 3PZ -0.00391 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.00001 0.00015 -0.00006 -0.00054 128 4YY 0.00000 -0.00029 0.00029 -0.00009 0.00039 129 4ZZ 0.00000 -0.00009 0.00002 -0.00001 0.00005 130 4XY 0.00000 -0.00021 0.00024 0.00020 0.00050 131 4XZ -0.00655 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00267 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 -0.00034 -0.00010 -0.00005 -0.00002 134 2S 0.00000 0.00073 -0.00018 0.00039 0.00019 135 2PX -0.00003 -0.00218 0.00069 0.00000 -0.00244 136 2PY 0.00001 0.00340 -0.00234 -0.00100 -0.00193 137 2PZ -0.01485 0.00000 0.00000 0.00000 0.00000 138 3S -0.00002 0.00085 0.00035 -0.00005 0.00170 139 3PX -0.00001 -0.00100 -0.00002 0.00011 -0.00231 140 3PY 0.00001 0.00228 -0.00180 -0.00045 -0.00166 141 3PZ -0.00925 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00020 -0.00014 0.00000 -0.00006 143 4YY 0.00000 -0.00023 0.00011 0.00011 0.00006 144 4ZZ 0.00000 -0.00005 -0.00002 0.00001 -0.00007 145 4XY 0.00000 0.00020 -0.00016 0.00011 0.00005 146 4XZ -0.00066 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00085 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 -0.00008 0.00013 0.00016 0.00008 149 2S 0.00000 0.00019 -0.00013 -0.00027 -0.00012 150 2PX -0.00003 0.00384 -0.00304 0.00060 -0.00228 151 2PY 0.00002 0.00099 -0.00083 0.00019 -0.00122 152 2PZ -0.05174 0.00000 0.00000 0.00000 0.00000 153 3S 0.00003 -0.00010 0.00021 -0.00101 -0.00191 154 3PX -0.00003 0.00321 -0.00255 0.00062 -0.00138 155 3PY 0.00002 0.00076 -0.00051 -0.00011 -0.00139 156 3PZ -0.03787 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00001 0.00004 0.00009 158 4YY 0.00000 0.00002 -0.00001 0.00007 0.00004 159 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00004 160 4XY 0.00000 -0.00004 0.00004 -0.00004 0.00004 161 4XZ 0.00104 0.00000 0.00000 0.00000 0.00000 162 4YZ -0.00213 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XZ 0.00081 92 4YZ -0.00028 0.00045 93 8 H 1S 0.00000 0.00000 0.21652 94 2S 0.00000 0.00000 0.16948 0.15308 95 9 N 1S 0.00000 0.00000 0.00683 0.00770 2.05629 96 2S -0.00001 0.00000 -0.01512 -0.01553 -0.10876 97 2PX 0.00001 0.00000 -0.01672 -0.02989 0.00047 98 2PY 0.00000 0.00000 0.01331 -0.00115 0.00000 99 2PZ 0.00777 -0.00267 -0.00002 -0.00009 0.00013 100 3S -0.00001 0.00000 -0.03411 -0.03721 -0.19947 101 3PX 0.00001 -0.00001 -0.00682 -0.01593 -0.00793 102 3PY 0.00000 0.00000 0.01160 0.00509 0.00000 103 3PZ 0.00799 -0.00271 -0.00003 -0.00009 0.00015 104 4XX 0.00000 0.00000 -0.00036 -0.00057 -0.01904 105 4YY 0.00000 0.00000 0.00123 0.00159 -0.02196 106 4ZZ 0.00000 0.00000 0.00026 0.00048 -0.00827 107 4XY 0.00000 0.00000 0.00089 0.00322 0.00000 108 4XZ -0.00039 0.00015 0.00000 0.00000 0.00002 109 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00001 0.00000 0.00015 0.01349 -0.05455 111 2S 0.00001 0.00000 0.01755 0.02636 -0.00340 112 11 H 1S 0.00001 0.00000 0.00549 -0.00122 -0.05455 113 2S 0.00001 0.00000 0.00216 -0.00542 -0.00340 114 12 H 1S 0.00000 0.00000 -0.01230 -0.02266 0.00683 115 2S 0.00000 0.00000 -0.02266 -0.03409 0.00770 116 13 H 1S 0.00000 0.00000 0.00173 0.00559 0.00267 117 2S 0.00000 0.00000 0.00661 0.01681 0.00356 118 14 N 1S 0.00000 0.00000 0.00290 0.00448 0.00022 119 2S 0.00000 0.00000 -0.00544 -0.00939 -0.00133 120 2PX 0.00000 0.00000 0.01247 0.02665 0.00205 121 2PY 0.00000 0.00000 0.00005 -0.00191 0.00000 122 2PZ 0.00356 -0.00187 0.00000 -0.00001 0.00001 123 3S 0.00000 0.00000 -0.03018 -0.03704 0.00229 124 3PX 0.00000 0.00000 0.01207 0.01577 -0.00094 125 3PY 0.00000 0.00000 -0.00241 -0.00562 0.00000 126 3PZ 0.00209 -0.00078 0.00000 0.00000 0.00001 127 4XX 0.00000 0.00000 0.00023 -0.00030 0.00010 128 4YY 0.00000 0.00000 0.00116 0.00214 -0.00012 129 4ZZ 0.00000 0.00000 0.00030 0.00015 -0.00026 130 4XY 0.00000 0.00000 0.00114 0.00111 0.00000 131 4XZ -0.00059 0.00073 0.00000 0.00000 0.00000 132 4YZ 0.00013 0.00001 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 -0.00063 -0.00018 0.00011 134 2S 0.00000 0.00000 0.00162 0.00020 -0.00019 135 2PX 0.00000 0.00000 -0.00945 -0.02381 0.00010 136 2PY 0.00000 0.00000 -0.00279 -0.00047 -0.00074 137 2PZ -0.00082 0.00330 0.00000 0.00003 -0.00002 138 3S 0.00000 0.00000 0.00551 0.00566 -0.00060 139 3PX 0.00000 0.00000 -0.00950 -0.02050 0.00039 140 3PY 0.00000 0.00000 -0.00271 -0.00127 -0.00060 141 3PZ -0.00107 0.00256 0.00000 0.00002 -0.00002 142 4XX 0.00000 0.00000 -0.00013 -0.00003 -0.00003 143 4YY 0.00000 0.00000 0.00011 0.00010 0.00012 144 4ZZ 0.00000 0.00000 -0.00004 -0.00008 0.00002 145 4XY 0.00000 0.00000 0.00018 0.00033 -0.00010 146 4XZ -0.00008 0.00002 0.00000 0.00000 0.00000 147 4YZ -0.00005 -0.00010 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 -0.00011 0.00139 0.00011 149 2S 0.00000 0.00000 0.00067 -0.00171 -0.00019 150 2PX 0.00000 0.00000 -0.00216 -0.00383 0.00010 151 2PY 0.00000 0.00000 0.00011 0.00897 0.00074 152 2PZ -0.00400 0.00320 0.00000 0.00001 -0.00002 153 3S 0.00000 0.00000 0.00060 -0.00598 -0.00060 154 3PX 0.00000 0.00000 -0.00288 -0.00373 0.00039 155 3PY 0.00000 0.00000 0.00007 0.00502 0.00060 156 3PZ -0.00328 0.00249 0.00000 0.00001 -0.00002 157 4XX 0.00000 0.00000 -0.00007 -0.00014 -0.00003 158 4YY 0.00000 0.00000 0.00011 0.00093 0.00012 159 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00002 160 4XY 0.00000 0.00000 0.00001 0.00007 0.00010 161 4XZ -0.00003 0.00002 0.00000 0.00000 0.00000 162 4YZ -0.00007 0.00009 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.37219 97 2PX -0.00608 0.47128 98 2PY 0.00000 0.00000 0.48952 99 2PZ -0.00035 0.00022 0.00001 0.69240 100 3S 0.43161 0.06616 0.00000 -0.00060 0.53584 101 3PX 0.01294 0.25709 0.00000 0.00054 0.06108 102 3PY 0.00000 0.00000 0.24616 0.00002 0.00000 103 3PZ -0.00040 0.00033 0.00002 0.57329 -0.00059 104 4XX 0.00394 0.00507 0.00000 -0.00005 0.00439 105 4YY 0.01081 -0.01877 0.00000 -0.00004 0.00998 106 4ZZ -0.01805 -0.00073 0.00000 0.00014 -0.02029 107 4XY 0.00000 0.00000 -0.02166 0.00000 0.00000 108 4XZ -0.00004 0.00011 0.00000 0.00261 -0.00003 109 4YZ 0.00000 0.00000 0.00015 0.00000 0.00000 110 10 H 1S 0.11607 -0.14320 -0.24464 0.00055 0.11219 111 2S 0.00501 -0.07356 -0.12860 0.00032 -0.00939 112 11 H 1S 0.11607 -0.14320 0.24464 0.00053 0.11219 113 2S 0.00501 -0.07356 0.12860 0.00030 -0.00939 114 12 H 1S -0.01512 -0.01672 -0.01331 -0.00002 -0.03411 115 2S -0.01553 -0.02989 0.00115 -0.00009 -0.03721 116 13 H 1S -0.00513 -0.01090 -0.00060 -0.00001 -0.02412 117 2S -0.00753 -0.01888 -0.00251 -0.00003 -0.02890 118 14 N 1S -0.00137 -0.00061 0.00000 0.00000 0.00244 119 2S 0.00477 0.00408 0.00000 0.00001 -0.00320 120 2PX -0.00566 -0.00377 0.00000 0.00000 -0.01075 121 2PY 0.00000 0.00000 0.00011 0.00000 0.00000 122 2PZ -0.00003 0.00003 0.00000 0.03372 -0.00005 123 3S -0.00192 -0.00654 0.00000 0.00002 0.00624 124 3PX 0.00099 0.00413 0.00000 -0.00001 -0.00343 125 3PY 0.00000 0.00000 0.00277 0.00000 0.00000 126 3PZ -0.00002 0.00002 0.00000 0.02262 -0.00004 127 4XX -0.00023 -0.00053 0.00000 0.00000 -0.00056 128 4YY 0.00018 0.00080 0.00000 0.00000 -0.00006 129 4ZZ 0.00046 0.00079 0.00000 0.00000 0.00104 130 4XY 0.00000 0.00000 0.00034 0.00000 0.00000 131 4XZ 0.00001 -0.00001 0.00000 -0.00723 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S -0.00015 -0.00038 -0.00012 0.00000 -0.00136 134 2S 0.00029 0.00121 0.00043 0.00000 0.00333 135 2PX -0.00047 -0.00286 -0.00130 -0.00001 0.00651 136 2PY 0.00126 0.00196 0.00026 0.00000 0.00702 137 2PZ 0.00005 -0.00004 0.00000 -0.04615 0.00007 138 3S 0.00071 0.00114 -0.00093 0.00001 0.00544 139 3PX -0.00078 -0.00300 -0.00088 -0.00001 0.00406 140 3PY 0.00119 0.00213 0.00088 -0.00001 0.00497 141 3PZ 0.00004 -0.00003 0.00000 -0.03792 0.00006 142 4XX 0.00011 0.00022 0.00003 0.00000 -0.00007 143 4YY -0.00020 -0.00024 -0.00006 0.00000 -0.00076 144 4ZZ -0.00005 0.00012 0.00001 0.00000 0.00028 145 4XY 0.00026 0.00038 -0.00002 0.00000 -0.00009 146 4XZ 0.00000 0.00000 0.00000 -0.00014 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00085 0.00000 148 16 O 1S -0.00015 -0.00038 0.00012 0.00000 -0.00136 149 2S 0.00029 0.00121 -0.00043 0.00000 0.00333 150 2PX -0.00047 -0.00286 0.00130 -0.00001 0.00651 151 2PY -0.00126 -0.00196 0.00026 0.00000 -0.00702 152 2PZ 0.00005 -0.00004 0.00000 -0.04615 0.00007 153 3S 0.00071 0.00114 0.00093 0.00000 0.00544 154 3PX -0.00078 -0.00300 0.00088 -0.00001 0.00406 155 3PY -0.00119 -0.00213 0.00088 0.00000 -0.00497 156 3PZ 0.00004 -0.00003 0.00000 -0.03792 0.00006 157 4XX 0.00011 0.00022 -0.00003 0.00000 -0.00007 158 4YY -0.00020 -0.00024 0.00006 0.00000 -0.00076 159 4ZZ -0.00005 0.00012 -0.00001 0.00000 0.00028 160 4XY -0.00026 -0.00038 -0.00002 0.00000 0.00009 161 4XZ 0.00000 0.00000 0.00000 -0.00014 0.00000 162 4YZ 0.00000 0.00000 0.00000 -0.00085 0.00000 101 102 103 104 105 101 3PX 0.14332 102 3PY 0.00000 0.12506 103 3PZ 0.00054 0.00002 0.48002 104 4XX 0.00248 0.00000 -0.00004 0.00051 105 4YY -0.00979 0.00000 -0.00004 0.00007 0.00124 106 4ZZ -0.00112 0.00000 0.00012 -0.00014 -0.00036 107 4XY 0.00000 -0.01014 0.00000 0.00000 0.00000 108 4XZ 0.00006 0.00000 0.00074 0.00000 -0.00001 109 4YZ 0.00000 0.00008 0.00000 0.00000 0.00000 110 10 H 1S -0.07328 -0.12159 0.00038 -0.00002 0.00917 111 2S -0.04052 -0.06190 0.00025 -0.00039 0.00315 112 11 H 1S -0.07328 0.12159 0.00037 -0.00002 0.00917 113 2S -0.04052 0.06190 0.00024 -0.00039 0.00315 114 12 H 1S -0.00682 -0.01160 -0.00003 -0.00036 0.00123 115 2S -0.01593 -0.00509 -0.00009 -0.00057 0.00159 116 13 H 1S -0.01404 0.00043 -0.00001 0.00075 0.00036 117 2S -0.01731 -0.00021 -0.00003 0.00094 0.00063 118 14 N 1S 0.00216 0.00000 0.00000 0.00011 -0.00017 119 2S -0.00337 0.00000 0.00001 -0.00021 0.00035 120 2PX 0.00070 0.00000 -0.00001 0.00037 0.00008 121 2PY 0.00000 0.00578 0.00000 0.00000 0.00000 122 2PZ 0.00004 0.00000 0.03127 0.00000 0.00000 123 3S -0.00613 0.00000 0.00002 -0.00112 0.00000 124 3PX 0.00197 0.00000 -0.00001 0.00052 -0.00001 125 3PY 0.00000 0.00396 0.00000 0.00000 0.00000 126 3PZ 0.00003 0.00000 0.02131 0.00000 0.00000 127 4XX -0.00082 0.00000 0.00000 0.00004 0.00001 128 4YY 0.00101 0.00000 0.00000 -0.00001 0.00000 129 4ZZ 0.00061 0.00000 0.00000 0.00002 -0.00003 130 4XY 0.00000 0.00075 0.00000 0.00000 0.00000 131 4XZ -0.00001 0.00000 -0.00735 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S -0.00083 0.00020 0.00000 0.00002 0.00002 134 2S 0.00206 0.00070 0.00000 -0.00008 -0.00003 135 2PX -0.00393 0.00094 -0.00001 0.00018 -0.00018 136 2PY 0.00363 -0.00623 0.00000 -0.00015 -0.00018 137 2PZ -0.00007 -0.00001 -0.04618 0.00000 0.00000 138 3S 0.00313 -0.00270 0.00001 -0.00004 -0.00007 139 3PX -0.00364 0.00133 -0.00001 0.00007 -0.00011 140 3PY 0.00264 -0.00300 -0.00001 -0.00012 -0.00013 141 3PZ -0.00006 -0.00001 -0.03772 0.00000 0.00000 142 4XX 0.00010 0.00001 0.00000 -0.00001 0.00000 143 4YY -0.00034 0.00032 0.00000 0.00000 0.00002 144 4ZZ 0.00020 -0.00002 0.00000 -0.00001 -0.00001 145 4XY 0.00012 0.00010 0.00000 -0.00001 0.00001 146 4XZ 0.00000 0.00000 -0.00011 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00096 0.00000 0.00000 148 16 O 1S -0.00083 -0.00020 0.00000 0.00002 0.00002 149 2S 0.00206 -0.00070 0.00000 -0.00008 -0.00003 150 2PX -0.00393 -0.00094 -0.00001 0.00018 -0.00018 151 2PY -0.00363 -0.00623 0.00000 0.00015 0.00018 152 2PZ -0.00007 0.00001 -0.04618 0.00000 0.00000 153 3S 0.00313 0.00270 0.00000 -0.00004 -0.00007 154 3PX -0.00364 -0.00133 0.00000 0.00007 -0.00011 155 3PY -0.00264 -0.00300 0.00000 0.00012 0.00013 156 3PZ -0.00006 0.00001 -0.03772 0.00000 0.00000 157 4XX 0.00010 -0.00001 0.00000 -0.00001 0.00000 158 4YY -0.00034 -0.00032 0.00000 0.00000 0.00002 159 4ZZ 0.00020 0.00002 0.00000 -0.00001 -0.00001 160 4XY -0.00012 0.00010 0.00000 0.00001 -0.00001 161 4XZ 0.00000 0.00000 -0.00011 0.00000 0.00000 162 4YZ 0.00000 0.00000 -0.00096 0.00000 0.00000 106 107 108 109 110 106 4ZZ 0.00099 107 4XY 0.00000 0.00153 108 4XZ 0.00000 0.00000 0.00039 109 4YZ 0.00000 -0.00001 0.00000 0.00001 110 10 H 1S -0.00522 0.01188 -0.00005 -0.00008 0.20315 111 2S -0.00018 0.00765 -0.00002 -0.00004 0.09196 112 11 H 1S -0.00522 -0.01188 -0.00004 0.00007 -0.04533 113 2S -0.00018 -0.00765 -0.00002 0.00004 -0.04400 114 12 H 1S 0.00026 -0.00089 0.00000 0.00000 0.00549 115 2S 0.00048 -0.00322 0.00000 0.00000 -0.00122 116 13 H 1S 0.00033 0.00146 0.00000 0.00000 0.00559 117 2S 0.00029 0.00205 0.00000 0.00000 0.00939 118 14 N 1S -0.00026 0.00000 0.00000 0.00000 0.00008 119 2S 0.00052 0.00000 0.00000 0.00000 -0.00042 120 2PX -0.00023 0.00000 0.00000 0.00000 0.00084 121 2PY 0.00000 0.00021 0.00000 0.00000 0.00017 122 2PZ 0.00001 0.00000 -0.00086 0.00000 0.00002 123 3S 0.00108 0.00000 0.00000 0.00000 -0.00076 124 3PX -0.00038 0.00000 0.00000 0.00000 -0.00003 125 3PY 0.00000 0.00072 0.00000 0.00000 0.00018 126 3PZ 0.00000 0.00000 -0.00063 0.00000 0.00001 127 4XX 0.00001 0.00000 0.00000 0.00000 0.00009 128 4YY -0.00004 0.00000 0.00000 0.00000 -0.00009 129 4ZZ -0.00005 0.00000 0.00000 0.00000 -0.00008 130 4XY 0.00000 0.00012 0.00000 0.00000 0.00004 131 4XZ 0.00000 0.00000 0.00038 0.00000 -0.00001 132 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 133 15 O 1S 0.00004 0.00005 0.00000 0.00000 0.00022 134 2S -0.00003 -0.00002 0.00000 0.00000 -0.00052 135 2PX 0.00004 0.00067 0.00000 0.00000 0.00163 136 2PY -0.00019 -0.00082 0.00000 0.00000 -0.00165 137 2PZ -0.00001 0.00000 0.00214 -0.00015 -0.00004 138 3S -0.00018 -0.00058 0.00000 0.00000 -0.00071 139 3PX 0.00012 0.00059 0.00000 0.00000 0.00136 140 3PY -0.00010 -0.00039 0.00000 0.00000 -0.00128 141 3PZ -0.00001 0.00000 0.00169 -0.00010 -0.00003 142 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00006 143 4YY 0.00003 0.00004 0.00000 0.00000 0.00010 144 4ZZ 0.00000 0.00001 0.00000 0.00000 -0.00005 145 4XY 0.00001 -0.00003 0.00000 0.00000 -0.00009 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 -0.00007 0.00001 0.00000 148 16 O 1S 0.00004 -0.00005 0.00000 0.00000 -0.00007 149 2S -0.00003 0.00002 0.00000 0.00000 0.00000 150 2PX 0.00004 -0.00067 0.00000 0.00000 -0.00115 151 2PY 0.00019 -0.00082 0.00000 0.00000 -0.00079 152 2PZ -0.00001 0.00000 0.00214 0.00015 -0.00003 153 3S -0.00018 0.00058 0.00000 0.00000 0.00064 154 3PX 0.00012 -0.00059 0.00000 0.00000 -0.00097 155 3PY 0.00010 -0.00039 0.00000 0.00000 -0.00039 156 3PZ -0.00001 0.00000 0.00169 0.00010 -0.00003 157 4XX 0.00000 0.00001 0.00000 0.00000 -0.00003 158 4YY 0.00003 -0.00004 0.00000 0.00000 -0.00004 159 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00006 160 4XY -0.00001 -0.00003 0.00000 0.00000 -0.00001 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00007 0.00001 0.00000 111 112 113 114 115 111 2S 0.05360 112 11 H 1S -0.04400 0.20315 113 2S -0.02828 0.09196 0.05360 114 12 H 1S 0.00216 0.00015 0.01755 0.21652 115 2S -0.00542 0.01349 0.02636 0.16948 0.15308 116 13 H 1S 0.01058 -0.00177 -0.00549 -0.02303 -0.02324 117 2S 0.01440 -0.00167 -0.00474 -0.02050 -0.02122 118 14 N 1S 0.00114 0.00008 0.00114 0.00290 0.00448 119 2S -0.00292 -0.00042 -0.00292 -0.00544 -0.00939 120 2PX 0.00513 0.00084 0.00513 0.01247 0.02665 121 2PY 0.00243 -0.00017 -0.00243 -0.00005 0.00191 122 2PZ 0.00002 0.00002 0.00002 0.00000 -0.00001 123 3S -0.00608 -0.00076 -0.00608 -0.03018 -0.03704 124 3PX 0.00183 -0.00003 0.00183 0.01207 0.01577 125 3PY 0.00118 -0.00018 -0.00118 0.00241 0.00562 126 3PZ 0.00001 0.00001 0.00001 0.00000 0.00000 127 4XX -0.00015 0.00009 -0.00015 0.00023 -0.00030 128 4YY 0.00042 -0.00009 0.00042 0.00116 0.00214 129 4ZZ -0.00009 -0.00008 -0.00009 0.00030 0.00015 130 4XY 0.00073 -0.00004 -0.00073 -0.00114 -0.00111 131 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00022 -0.00007 -0.00032 -0.00011 0.00139 134 2S -0.00017 0.00000 0.00020 0.00067 -0.00171 135 2PX 0.00013 -0.00115 -0.00627 -0.00216 -0.00383 136 2PY -0.00590 0.00079 0.00521 -0.00011 -0.00897 137 2PZ -0.00004 -0.00003 -0.00004 0.00000 0.00001 138 3S -0.00127 0.00064 0.00222 0.00060 -0.00598 139 3PX 0.00014 -0.00097 -0.00501 -0.00288 -0.00373 140 3PY -0.00385 0.00039 0.00284 -0.00007 -0.00502 141 3PZ -0.00004 -0.00003 -0.00003 0.00000 0.00001 142 4XX -0.00011 -0.00003 0.00008 -0.00007 -0.00014 143 4YY 0.00031 -0.00004 -0.00022 0.00011 0.00093 144 4ZZ -0.00003 -0.00006 -0.00003 0.00000 0.00010 145 4XY -0.00008 0.00001 0.00002 -0.00001 -0.00007 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S -0.00032 0.00022 0.00022 -0.00063 -0.00018 149 2S 0.00020 -0.00052 -0.00017 0.00162 0.00020 150 2PX -0.00627 0.00163 0.00013 -0.00945 -0.02381 151 2PY -0.00521 0.00165 0.00590 0.00279 0.00047 152 2PZ -0.00004 -0.00004 -0.00004 0.00000 0.00003 153 3S 0.00222 -0.00071 -0.00127 0.00551 0.00566 154 3PX -0.00501 0.00136 0.00014 -0.00950 -0.02050 155 3PY -0.00284 0.00128 0.00385 0.00271 0.00127 156 3PZ -0.00003 -0.00003 -0.00004 0.00000 0.00002 157 4XX 0.00008 -0.00006 -0.00011 -0.00013 -0.00003 158 4YY -0.00022 0.00010 0.00031 0.00011 0.00010 159 4ZZ -0.00003 -0.00005 -0.00003 -0.00004 -0.00008 160 4XY -0.00002 0.00009 0.00008 -0.00018 -0.00033 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21363 117 2S 0.14425 0.12535 118 14 N 1S 0.00516 0.01451 2.05949 119 2S -0.01110 -0.03250 -0.12980 0.44968 120 2PX 0.02375 0.01597 0.00918 -0.01088 0.54953 121 2PY -0.00247 -0.02195 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00001 -0.00001 0.00002 -0.00001 123 3S -0.03343 -0.05960 -0.19422 0.45839 -0.10685 124 3PX 0.01753 0.01136 0.04730 -0.10454 0.16267 125 3PY -0.01786 -0.01441 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00001 -0.00001 0.00002 0.00001 127 4XX 0.00014 -0.00338 -0.01453 -0.00477 -0.01418 128 4YY 0.00053 0.00534 -0.01301 -0.00755 0.01738 129 4ZZ 0.00025 0.00076 -0.00747 -0.01956 -0.00476 130 4XY 0.00229 -0.00153 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00223 -0.00931 0.00468 -0.00127 -0.01883 134 2S -0.00740 0.01412 -0.00927 0.00385 0.05391 135 2PX 0.00808 -0.05508 0.03611 -0.08552 -0.05688 136 2PY -0.01750 0.05657 0.07593 -0.18064 -0.20860 137 2PZ 0.00000 0.00003 -0.00003 0.00008 0.00008 138 3S 0.00419 0.04192 0.03639 -0.10712 -0.01852 139 3PX 0.00091 -0.04569 0.00946 -0.02373 -0.05119 140 3PY -0.01596 0.02941 0.03286 -0.07857 -0.09965 141 3PZ 0.00000 0.00002 -0.00002 0.00004 0.00004 142 4XX -0.00066 0.00121 -0.00082 0.00225 -0.00877 143 4YY 0.00002 -0.00494 -0.00982 0.02287 0.02454 144 4ZZ -0.00124 -0.00080 0.00241 -0.00492 -0.00081 145 4XY -0.00093 -0.00064 -0.00710 0.01575 0.00149 146 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 147 4YZ 0.00000 0.00000 0.00001 -0.00001 -0.00001 148 16 O 1S 0.00053 -0.00301 0.00468 -0.00127 -0.01883 149 2S -0.00104 0.00836 -0.00927 0.00385 0.05391 150 2PX -0.00899 0.00061 0.03611 -0.08552 -0.05687 151 2PY -0.00377 0.01847 -0.07593 0.18064 0.20860 152 2PZ 0.00000 -0.00001 -0.00003 0.00006 0.00007 153 3S -0.00946 0.00632 0.03639 -0.10712 -0.01852 154 3PX -0.00633 -0.00039 0.00946 -0.02373 -0.05119 155 3PY -0.00544 0.01343 -0.03286 0.07857 0.09965 156 3PZ 0.00000 -0.00001 -0.00001 0.00003 0.00004 157 4XX 0.00027 -0.00014 -0.00082 0.00224 -0.00877 158 4YY 0.00024 0.00061 -0.00982 0.02287 0.02454 159 4ZZ -0.00018 0.00022 0.00241 -0.00492 -0.00081 160 4XY 0.00009 0.00002 0.00710 -0.01575 -0.00149 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 121 122 123 124 125 121 2PY 0.51115 122 2PZ 0.00000 0.49294 123 3S 0.00000 0.00009 0.56336 124 3PX 0.00000 0.00001 -0.12989 0.09066 125 3PY 0.07574 0.00001 0.00000 0.00000 0.06892 126 3PZ 0.00001 0.26035 0.00004 0.00001 0.00000 127 4XX 0.00000 0.00001 0.00099 0.00557 0.00000 128 4YY 0.00000 0.00000 -0.02170 -0.00277 0.00000 129 4ZZ 0.00000 -0.00001 -0.01580 0.00393 0.00000 130 4XY 0.02192 0.00000 0.00000 0.00000 -0.01073 131 4XZ 0.00000 0.00759 0.00001 0.00000 0.00000 132 4YZ -0.00001 0.00000 0.00000 0.00000 0.00002 133 15 O 1S -0.02911 0.00001 0.04666 0.00005 0.01696 134 2S 0.07394 -0.00003 -0.11461 -0.00607 -0.05322 135 2PX -0.19286 0.00010 -0.05202 0.07572 -0.11073 136 2PY -0.29197 0.00013 -0.18964 -0.04659 0.00108 137 2PZ 0.00012 0.26293 0.00010 0.00001 0.00026 138 3S -0.04148 0.00001 -0.24835 -0.01075 -0.11117 139 3PX -0.09655 0.00006 0.00570 0.04132 -0.06155 140 3PY -0.15092 0.00006 -0.08230 -0.02598 0.01831 141 3PZ 0.00006 0.13973 0.00005 0.00000 0.00018 142 4XX 0.00875 -0.00001 0.00481 -0.00492 0.00658 143 4YY 0.01508 -0.00001 0.02265 0.00382 0.00071 144 4ZZ -0.00596 0.00001 -0.00336 0.00096 -0.00002 145 4XY 0.02124 -0.00001 0.01523 -0.00514 0.00404 146 4XZ -0.00001 -0.01334 -0.00001 0.00000 -0.00001 147 4YZ -0.00001 -0.02332 -0.00001 0.00000 -0.00001 148 16 O 1S 0.02911 0.00001 0.04666 0.00005 -0.01696 149 2S -0.07394 -0.00003 -0.11461 -0.00607 0.05322 150 2PX 0.19286 0.00008 -0.05202 0.07572 0.11073 151 2PY -0.29197 -0.00009 0.18963 0.04659 0.00108 152 2PZ -0.00007 0.26293 0.00008 0.00001 -0.00025 153 3S 0.04148 0.00001 -0.24835 -0.01075 0.11117 154 3PX 0.09655 0.00005 0.00570 0.04132 0.06155 155 3PY -0.15092 -0.00004 0.08230 0.02598 0.01831 156 3PZ -0.00004 0.13973 0.00004 0.00000 -0.00017 157 4XX -0.00875 -0.00001 0.00481 -0.00492 -0.00658 158 4YY -0.01508 -0.00001 0.02265 0.00382 -0.00071 159 4ZZ 0.00596 0.00001 -0.00336 0.00096 0.00002 160 4XY 0.02124 0.00001 -0.01523 0.00514 0.00404 161 4XZ 0.00001 -0.01334 -0.00001 0.00000 0.00001 162 4YZ -0.00001 0.02332 0.00001 0.00000 -0.00001 126 127 128 129 130 126 3PZ 0.13790 127 4XX 0.00000 0.00536 128 4YY 0.00000 -0.00502 0.00667 129 4ZZ -0.00001 0.00074 -0.00043 0.00116 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00547 131 4XZ 0.00420 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00225 -0.01048 0.00308 -0.00951 134 2S 0.00001 -0.00554 0.02091 -0.00642 0.01930 135 2PX 0.00004 0.04338 -0.04085 0.00651 0.02531 136 2PY 0.00006 -0.00537 0.01343 0.00723 -0.03330 137 2PZ 0.13933 0.00000 0.00001 -0.00002 0.00002 138 3S 0.00003 -0.00566 0.02769 -0.00269 0.02344 139 3PX 0.00002 0.03030 -0.02983 0.00321 0.01683 140 3PY 0.00003 -0.00365 0.00722 0.00309 -0.02312 141 3PZ 0.07406 0.00000 0.00001 -0.00001 0.00001 142 4XX 0.00000 -0.00101 0.00064 0.00001 -0.00138 143 4YY -0.00001 0.00000 -0.00082 -0.00102 0.00164 144 4ZZ 0.00001 0.00005 -0.00011 0.00028 -0.00034 145 4XY -0.00001 -0.00134 0.00092 -0.00074 0.00040 146 4XZ -0.00704 0.00000 0.00000 0.00000 0.00000 147 4YZ -0.01234 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00225 -0.01048 0.00308 0.00951 149 2S 0.00000 -0.00554 0.02091 -0.00642 -0.01930 150 2PX 0.00004 0.04338 -0.04085 0.00651 -0.02531 151 2PY -0.00005 0.00537 -0.01343 -0.00723 -0.03330 152 2PZ 0.13933 0.00000 0.00001 -0.00001 -0.00002 153 3S 0.00002 -0.00566 0.02769 -0.00269 -0.02344 154 3PX 0.00002 0.03030 -0.02983 0.00321 -0.01683 155 3PY -0.00002 0.00365 -0.00722 -0.00309 -0.02312 156 3PZ 0.07406 0.00000 0.00001 0.00000 -0.00001 157 4XX 0.00000 -0.00101 0.00064 0.00001 0.00138 158 4YY -0.00001 0.00000 -0.00082 -0.00102 -0.00164 159 4ZZ 0.00000 0.00005 -0.00011 0.00028 0.00034 160 4XY 0.00000 0.00134 -0.00092 0.00074 0.00040 161 4XZ -0.00704 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.01234 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XZ 0.00152 132 4YZ 0.00000 0.00496 133 15 O 1S 0.00000 0.00001 2.08018 134 2S 0.00000 -0.00001 -0.18635 0.52031 135 2PX -0.00001 0.00001 -0.02414 0.04506 0.77860 136 2PY 0.00001 0.00002 -0.04278 0.07509 -0.14412 137 2PZ 0.01222 0.04681 0.00002 -0.00002 0.00002 138 3S 0.00000 -0.00002 -0.26723 0.64059 0.14077 139 3PX 0.00000 0.00001 -0.01097 0.01619 0.50990 140 3PY 0.00001 0.00002 -0.02249 0.03417 -0.13083 141 3PZ 0.00807 0.03393 0.00001 -0.00001 0.00002 142 4XX 0.00000 0.00000 -0.01068 -0.01116 -0.02835 143 4YY 0.00000 0.00000 -0.01116 -0.00766 0.00540 144 4ZZ 0.00000 0.00000 -0.01266 -0.00769 0.00345 145 4XY 0.00000 0.00000 -0.00016 0.00214 -0.02686 146 4XZ -0.00027 -0.00130 0.00000 0.00000 0.00001 147 4YZ -0.00071 -0.00176 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 -0.00100 0.00131 0.01565 149 2S 0.00000 0.00001 0.00131 0.00052 -0.04075 150 2PX 0.00000 -0.00001 0.01565 -0.04075 0.02855 151 2PY -0.00001 0.00002 0.01585 -0.04174 -0.05815 152 2PZ 0.01222 -0.04681 -0.00001 0.00000 -0.00006 153 3S 0.00000 0.00002 0.00124 -0.00320 -0.11602 154 3PX 0.00000 -0.00001 0.00929 -0.02392 0.04277 155 3PY 0.00000 0.00001 0.00863 -0.02425 -0.07164 156 3PZ 0.00807 -0.03393 0.00000 0.00000 -0.00006 157 4XX 0.00000 0.00000 -0.00013 0.00063 0.00581 158 4YY 0.00000 0.00000 0.00010 -0.00048 -0.00585 159 4ZZ 0.00000 0.00000 -0.00067 0.00164 -0.00217 160 4XY 0.00000 0.00000 -0.00092 0.00204 0.00048 161 4XZ -0.00027 0.00130 0.00000 0.00000 0.00000 162 4YZ 0.00071 -0.00176 0.00000 0.00000 0.00000 136 137 138 139 140 136 2PY 0.57730 137 2PZ 0.00008 0.63174 138 3S 0.24025 -0.00022 0.88048 139 3PX -0.12915 0.00006 0.05763 0.34046 140 3PY 0.32923 0.00012 0.10616 -0.10226 0.19642 141 3PZ 0.00007 0.43082 -0.00014 0.00005 0.00009 142 4XX 0.00744 0.00000 -0.01627 -0.01778 0.00623 143 4YY -0.04337 0.00000 -0.02297 0.00629 -0.02339 144 4ZZ 0.00293 0.00002 -0.00672 0.00186 0.00124 145 4XY -0.01287 -0.00001 -0.00670 -0.01580 -0.00525 146 4XZ 0.00000 -0.01978 0.00001 0.00000 0.00000 147 4YZ 0.00001 -0.03116 0.00001 0.00000 0.00000 148 16 O 1S -0.01585 -0.00001 0.00124 0.00929 -0.00863 149 2S 0.04174 0.00000 -0.00320 -0.02392 0.02425 150 2PX 0.05815 -0.00007 -0.11602 0.04277 0.07164 151 2PY 0.15868 0.00001 -0.07840 -0.04512 0.13055 152 2PZ -0.00004 -0.25323 0.00018 -0.00010 -0.00009 153 3S 0.07840 0.00017 -0.01221 -0.06875 0.04591 154 3PX 0.04512 -0.00010 -0.06875 0.04436 0.05072 155 3PY 0.13056 0.00006 -0.04591 -0.05072 0.10131 156 3PZ -0.00004 -0.21046 0.00012 -0.00008 -0.00007 157 4XX 0.00115 0.00000 0.00627 0.00286 -0.00159 158 4YY -0.00254 0.00000 -0.00747 -0.00361 0.00196 159 4ZZ 0.00027 -0.00001 0.00210 -0.00160 0.00017 160 4XY -0.00420 0.00000 0.00056 0.00085 -0.00209 161 4XZ 0.00000 0.00474 -0.00001 0.00000 0.00000 162 4YZ 0.00000 -0.00212 0.00000 0.00000 0.00000 141 142 143 144 145 141 3PZ 0.29791 142 4XX 0.00000 0.00156 143 4YY 0.00000 -0.00040 0.00390 144 4ZZ 0.00002 0.00011 -0.00012 0.00036 145 4XY -0.00001 0.00095 0.00113 -0.00043 0.00183 146 4XZ -0.01296 0.00000 0.00000 0.00000 0.00000 147 4YZ -0.02018 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 -0.00013 0.00010 -0.00067 0.00092 149 2S -0.00001 0.00063 -0.00048 0.00164 -0.00204 150 2PX -0.00007 0.00581 -0.00585 -0.00217 -0.00048 151 2PY 0.00001 -0.00115 0.00254 -0.00027 -0.00420 152 2PZ -0.21046 0.00000 0.00000 -0.00001 0.00000 153 3S 0.00011 0.00627 -0.00747 0.00210 -0.00056 154 3PX -0.00009 0.00286 -0.00361 -0.00160 -0.00085 155 3PY 0.00005 0.00159 -0.00196 -0.00017 -0.00209 156 3PZ -0.16680 0.00000 0.00000 -0.00001 0.00001 157 4XX 0.00000 -0.00029 -0.00026 0.00011 -0.00021 158 4YY 0.00000 -0.00026 0.00146 -0.00021 0.00028 159 4ZZ -0.00001 0.00011 -0.00021 -0.00004 0.00010 160 4XY 0.00000 0.00021 -0.00028 -0.00010 0.00013 161 4XZ 0.00481 0.00000 0.00000 0.00000 0.00000 162 4YZ -0.00393 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4XZ 0.00071 147 4YZ 0.00111 0.00182 148 16 O 1S 0.00000 0.00000 2.08018 149 2S 0.00000 0.00000 -0.18635 0.52031 150 2PX 0.00000 0.00000 -0.02414 0.04506 0.77860 151 2PY 0.00000 0.00000 0.04278 -0.07509 0.14412 152 2PZ 0.00474 0.00212 0.00002 -0.00002 0.00001 153 3S -0.00001 0.00000 -0.26723 0.64059 0.14077 154 3PX 0.00000 0.00000 -0.01097 0.01619 0.50990 155 3PY 0.00000 0.00000 0.02249 -0.03417 0.13083 156 3PZ 0.00481 0.00393 0.00001 -0.00001 0.00001 157 4XX 0.00000 0.00000 -0.01068 -0.01116 -0.02835 158 4YY 0.00000 0.00000 -0.01116 -0.00766 0.00540 159 4ZZ 0.00000 0.00000 -0.01266 -0.00769 0.00345 160 4XY 0.00000 0.00000 0.00016 -0.00214 0.02686 161 4XZ 0.00002 0.00019 0.00000 0.00000 0.00001 162 4YZ -0.00019 -0.00057 0.00000 0.00000 0.00000 151 152 153 154 155 151 2PY 0.57730 152 2PZ -0.00008 0.63174 153 3S -0.24025 -0.00020 0.88048 154 3PX 0.12915 0.00005 0.05763 0.34046 155 3PY 0.32923 -0.00011 -0.10616 0.10226 0.19642 156 3PZ -0.00006 0.43082 -0.00013 0.00004 -0.00008 157 4XX -0.00744 0.00000 -0.01627 -0.01778 -0.00623 158 4YY 0.04337 0.00000 -0.02297 0.00629 0.02339 159 4ZZ -0.00293 0.00002 -0.00672 0.00186 -0.00124 160 4XY -0.01287 0.00001 0.00670 0.01580 -0.00525 161 4XZ 0.00000 -0.01978 0.00001 0.00000 0.00000 162 4YZ 0.00001 0.03116 -0.00001 0.00000 0.00000 156 157 158 159 160 156 3PZ 0.29791 157 4XX 0.00000 0.00156 158 4YY 0.00000 -0.00040 0.00390 159 4ZZ 0.00001 0.00011 -0.00012 0.00036 160 4XY 0.00001 -0.00095 -0.00113 0.00043 0.00183 161 4XZ -0.01296 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.02018 0.00000 0.00000 0.00000 0.00000 161 162 161 4XZ 0.00071 162 4YZ -0.00111 0.00182 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05201 2 2S -0.01323 0.32157 3 2PX 0.00000 0.00000 0.41693 4 2PY 0.00000 0.00000 0.00000 0.40734 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36571 6 3S -0.03216 0.21387 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08339 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06972 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14705 10 4XX -0.00145 -0.00046 0.00000 0.00000 0.00000 11 4YY -0.00155 0.00075 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01142 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 -0.00059 -0.00291 0.00000 0.00000 17 2S -0.00060 0.01213 0.04393 0.00000 0.00000 18 2PX -0.00301 0.04418 0.10133 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00198 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02395 21 3S 0.00069 0.00560 0.01936 0.00000 0.00000 22 3PX -0.00165 0.02301 0.01399 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00572 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03429 25 4XX -0.00027 0.00344 0.00196 0.00000 0.00000 26 4YY 0.00000 -0.00062 -0.00150 0.00000 0.00000 27 4ZZ 0.00000 -0.00036 -0.00078 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00215 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00256 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00049 -0.00067 -0.00190 0.00000 32 2S -0.00049 0.01055 0.01123 0.03030 0.00000 33 2PX -0.00060 0.00865 0.00064 0.02438 0.00000 34 2PY -0.00191 0.02986 0.02717 0.04850 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01827 36 3S 0.00031 0.00721 0.00622 0.03128 0.00000 37 3PX -0.00005 0.00551 0.00445 0.00572 0.00000 38 3PY 0.00000 0.00590 0.00557 0.00338 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02584 40 4XX 0.00001 -0.00044 -0.00043 -0.00044 0.00000 41 4YY -0.00013 0.00176 0.00219 -0.00081 0.00000 42 4ZZ 0.00000 -0.00030 -0.00013 -0.00054 0.00000 43 4XY -0.00014 0.00167 -0.00003 0.00228 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00104 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00155 46 4 H 1S 0.00000 -0.00019 -0.00055 -0.00011 0.00000 47 2S 0.00021 -0.00289 -0.00679 -0.00163 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00011 -0.00039 -0.00007 0.00000 50 2PX 0.00000 -0.00019 -0.00034 -0.00009 0.00000 51 2PY 0.00000 -0.00013 -0.00035 -0.00006 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 53 3S -0.00002 -0.00074 -0.00274 -0.00187 0.00000 54 3PX -0.00023 0.00197 0.00518 0.00070 0.00000 55 3PY -0.00006 0.00017 0.00035 -0.00068 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00199 57 4XX 0.00000 0.00003 0.00015 0.00001 0.00000 58 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00002 0.00009 0.00001 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00009 0.00000 -0.00034 0.00000 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00000 -0.00034 0.00000 -0.00096 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 68 3S 0.00002 -0.00132 0.00000 -0.00461 0.00000 69 3PX 0.00000 0.00000 -0.00068 0.00000 0.00000 70 3PY 0.00008 -0.00253 0.00000 -0.00454 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 72 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 73 4YY 0.00000 0.00003 0.00000 0.00019 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 80 2PX 0.00000 -0.00001 0.00001 -0.00004 0.00000 81 2PY 0.00000 -0.00002 -0.00004 -0.00004 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 83 3S 0.00003 -0.00048 0.00009 -0.00174 0.00000 84 3PX 0.00004 -0.00051 0.00002 -0.00076 0.00000 85 3PY 0.00006 -0.00082 -0.00075 -0.00060 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00133 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00201 0.03148 0.02421 0.07453 0.00000 94 2S -0.00131 0.01276 0.01508 0.04790 0.00000 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00003 -0.00013 -0.00003 0.00000 97 2PX 0.00000 -0.00008 -0.00025 -0.00014 0.00000 98 2PY 0.00000 -0.00004 -0.00010 -0.00001 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 100 3S 0.00004 -0.00076 -0.00495 -0.00074 0.00000 101 3PX 0.00006 -0.00081 -0.00358 -0.00201 0.00000 102 3PY 0.00002 -0.00053 -0.00024 0.00018 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00299 104 4XX 0.00000 0.00001 0.00005 0.00003 0.00000 105 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00003 0.00010 0.00005 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 -0.00001 -0.00003 0.00000 0.00000 111 2S 0.00001 -0.00027 -0.00033 -0.00020 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00014 0.00033 0.00021 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00012 0.00003 0.00044 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00002 0.00008 0.00001 0.00000 124 3PX 0.00000 0.00003 0.00014 0.00002 0.00000 125 3PY 0.00000 -0.00001 -0.00004 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.26978 7 3PX 0.00000 0.07424 8 3PY 0.00000 0.00000 0.04636 9 3PZ 0.00000 0.00000 0.00000 0.18423 10 4XX -0.00093 0.00000 0.00000 0.00000 0.00082 11 4YY 0.00154 0.00000 0.00000 0.00000 -0.00016 12 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00005 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 0.00074 -0.00138 0.00000 0.00000 -0.00027 17 2S 0.00420 0.02070 0.00000 0.00000 0.00345 18 2PX 0.03530 0.01894 0.00000 0.00000 0.00216 19 2PY 0.00000 0.00000 0.00324 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.03517 0.00000 21 3S -0.01812 -0.00097 0.00000 0.00000 0.00316 22 3PX 0.00447 0.00022 0.00000 0.00000 0.00059 23 3PY 0.00000 0.00000 0.00139 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.05517 0.00000 25 4XX 0.00345 0.00075 0.00000 0.00000 0.00001 26 4YY -0.00195 -0.00195 0.00000 0.00000 -0.00001 27 4ZZ -0.00046 -0.00055 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00057 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00179 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00092 -0.00092 0.00026 0.00000 0.00001 32 2S 0.00382 0.00636 0.01075 0.00000 -0.00041 33 2PX 0.01245 0.00209 0.01061 0.00000 -0.00028 34 2PY 0.02850 0.01816 0.00630 0.00000 -0.00025 35 2PZ 0.00000 0.00000 0.00000 0.02937 0.00000 36 3S -0.00420 -0.00075 0.01593 0.00000 -0.00096 37 3PX -0.00037 0.00399 -0.00007 0.00000 0.00015 38 3PY 0.00755 0.00321 -0.00048 0.00000 -0.00013 39 3PZ 0.00000 0.00000 0.00000 0.04473 0.00000 40 4XX -0.00174 -0.00041 -0.00112 0.00000 0.00003 41 4YY 0.00294 0.00071 0.00014 0.00000 -0.00013 42 4ZZ -0.00015 -0.00023 -0.00008 0.00000 0.00000 43 4XY 0.00085 -0.00010 0.00013 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00079 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00113 0.00000 46 4 H 1S -0.00443 -0.00314 -0.00056 0.00000 0.00002 47 2S -0.00959 -0.00614 -0.00143 0.00000 -0.00013 48 5 C 1S -0.00002 0.00015 -0.00012 0.00000 0.00000 49 2S -0.00136 -0.00383 0.00075 0.00000 0.00001 50 2PX -0.00159 -0.00253 0.00083 0.00000 0.00004 51 2PY 0.00001 -0.00059 -0.00003 0.00000 0.00003 52 2PZ 0.00000 0.00000 0.00000 -0.00225 0.00000 53 3S -0.00429 -0.01033 -0.00043 0.00000 0.00006 54 3PX 0.00715 0.00504 0.00149 0.00000 0.00020 55 3PY -0.00305 -0.00268 0.00011 0.00000 0.00001 56 3PZ 0.00000 0.00000 0.00000 -0.00914 0.00000 57 4XX 0.00034 0.00063 -0.00014 0.00000 0.00000 58 4YY -0.00016 -0.00023 0.00003 0.00000 0.00000 59 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 60 4XY 0.00008 0.00014 0.00001 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00017 0.00000 63 6 C 1S 0.00002 0.00000 0.00008 0.00000 0.00000 64 2S -0.00132 0.00000 -0.00253 0.00000 0.00000 65 2PX 0.00000 -0.00068 0.00000 0.00000 0.00000 66 2PY -0.00461 0.00000 -0.00454 0.00000 -0.00001 67 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 68 3S -0.00389 0.00000 -0.00406 0.00000 -0.00010 69 3PX 0.00000 -0.00326 0.00000 0.00000 0.00000 70 3PY -0.00406 0.00000 -0.00450 0.00000 -0.00022 71 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 72 4XX -0.00010 0.00000 -0.00022 0.00000 0.00000 73 4YY 0.00035 0.00000 0.00072 0.00000 0.00000 74 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 75 4XY 0.00000 -0.00011 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00019 0.00000 78 7 C 1S 0.00003 0.00003 0.00007 0.00000 0.00000 79 2S -0.00053 -0.00039 -0.00098 0.00000 0.00000 80 2PX -0.00034 -0.00003 -0.00112 0.00000 0.00000 81 2PY -0.00116 -0.00090 0.00041 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 -0.00144 0.00000 83 3S -0.00405 -0.00015 -0.00555 0.00000 0.00001 84 3PX -0.00032 0.00012 -0.00337 0.00000 0.00003 85 3PY -0.00588 -0.00319 0.00153 0.00000 -0.00004 86 3PZ 0.00000 0.00000 0.00000 -0.00691 0.00000 87 4XX -0.00001 0.00002 -0.00004 0.00000 0.00000 88 4YY 0.00003 -0.00002 0.00008 0.00000 0.00000 89 4ZZ 0.00001 0.00001 0.00002 0.00000 0.00000 90 4XY -0.00001 0.00003 -0.00006 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 92 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 93 8 H 1S 0.03791 0.01363 0.03079 0.00000 -0.00061 94 2S 0.01938 0.01061 0.02855 0.00000 -0.00113 95 9 N 1S 0.00013 -0.00012 0.00008 0.00000 0.00000 96 2S -0.00220 0.00150 -0.00113 0.00000 0.00001 97 2PX -0.00290 0.00087 -0.00226 0.00000 0.00003 98 2PY -0.00132 -0.00051 -0.00007 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 -0.00212 0.00000 100 3S -0.01040 0.00016 -0.00477 0.00000 0.00035 101 3PX -0.00887 0.00108 -0.00589 0.00000 0.00052 102 3PY -0.00373 0.00032 0.00000 0.00000 0.00005 103 3PZ 0.00000 0.00000 0.00000 -0.01336 0.00000 104 4XX -0.00003 0.00018 0.00004 0.00000 0.00000 105 4YY 0.00007 0.00006 0.00003 0.00000 0.00000 106 4ZZ 0.00007 -0.00010 0.00004 0.00000 0.00000 107 4XY 0.00021 0.00028 0.00004 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 110 10 H 1S -0.00067 -0.00066 -0.00002 0.00000 0.00000 111 2S -0.00124 -0.00302 -0.00023 0.00000 -0.00005 112 11 H 1S 0.00014 0.00014 0.00011 0.00000 0.00000 113 2S 0.00155 0.00137 0.00108 0.00000 -0.00001 114 12 H 1S 0.00009 0.00003 0.00023 0.00000 0.00000 115 2S 0.00158 0.00034 0.00274 0.00000 0.00000 116 13 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 117 2S 0.00005 0.00006 0.00011 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00003 0.00006 0.00001 0.00000 0.00000 120 2PX 0.00003 0.00013 -0.00003 0.00000 0.00000 121 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 123 3S 0.00054 0.00124 0.00007 0.00000 0.00000 124 3PX 0.00071 0.00150 -0.00008 0.00000 0.00000 125 3PY 0.00011 -0.00006 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 127 4XX -0.00001 -0.00002 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PX -0.00002 -0.00008 0.00002 0.00000 0.00000 140 3PY 0.00001 0.00005 -0.00001 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00001 0.00005 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S -0.00002 0.00002 0.00000 0.00000 0.00000 154 3PX 0.00033 0.00080 -0.00001 0.00000 0.00000 155 3PY 0.00001 0.00003 0.00005 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 157 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00124 12 4ZZ 0.00000 0.00093 13 4XY 0.00000 0.00000 0.00160 14 4XZ 0.00000 0.00000 0.00000 0.00053 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00060 -0.00034 0.00000 0.00000 0.00000 18 2PX -0.00150 -0.00085 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00229 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00192 0.00000 21 3S -0.00146 -0.00044 0.00000 0.00000 0.00000 22 3PX -0.00136 -0.00062 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00073 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00121 0.00000 25 4XX -0.00001 -0.00006 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00038 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00012 0.00000 -0.00013 0.00000 0.00000 32 2S 0.00190 -0.00032 0.00164 0.00000 0.00000 33 2PX 0.00193 -0.00024 0.00004 0.00000 0.00000 34 2PY -0.00060 -0.00059 0.00262 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00043 0.00131 36 3S 0.00167 -0.00044 0.00076 0.00000 0.00000 37 3PX -0.00031 -0.00024 -0.00012 0.00000 0.00000 38 3PY -0.00013 -0.00020 0.00011 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00025 0.00074 40 4XX -0.00022 0.00001 0.00001 0.00000 0.00000 41 4YY 0.00016 -0.00004 -0.00013 0.00000 0.00000 42 4ZZ -0.00002 0.00002 -0.00004 0.00000 0.00000 43 4XY -0.00010 -0.00003 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00003 45 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 46 4 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000 47 2S 0.00015 0.00007 0.00033 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00003 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00007 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 53 3S 0.00004 0.00002 0.00015 0.00000 0.00000 54 3PX -0.00020 -0.00007 0.00014 0.00000 0.00000 55 3PY 0.00007 -0.00001 0.00003 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00021 -0.00005 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00003 0.00000 0.00000 0.00000 0.00000 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00019 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 68 3S 0.00035 0.00002 0.00000 0.00000 0.00000 69 3PX 0.00000 0.00000 -0.00011 0.00000 0.00000 70 3PY 0.00072 0.00002 0.00000 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 0.00001 -0.00002 0.00000 0.00000 84 3PX -0.00005 0.00001 0.00003 0.00000 0.00000 85 3PY 0.00009 0.00001 -0.00004 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00340 -0.00071 0.00341 0.00000 0.00000 94 2S 0.00346 -0.00071 0.00075 0.00000 0.00000 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00021 0.00003 0.00005 0.00000 0.00000 101 3PX -0.00029 0.00002 0.00012 0.00000 0.00000 102 3PY -0.00001 0.00001 0.00002 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00010 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00004 0.00000 -0.00002 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00001 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00002 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05306 17 2S -0.01401 0.33176 18 2PX 0.00000 0.00000 0.43138 19 2PY 0.00000 0.00000 0.00000 0.43129 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.31734 21 3S -0.03249 0.21750 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06722 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09702 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11642 25 4XX -0.00143 -0.00085 0.00000 0.00000 0.00000 26 4YY -0.00155 0.00080 0.00000 0.00000 0.00000 27 4ZZ -0.00088 -0.01164 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00033 -0.00007 0.00000 33 2PX 0.00000 -0.00019 -0.00047 -0.00011 0.00000 34 2PY 0.00000 -0.00012 -0.00033 -0.00006 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00003 -0.00065 -0.00256 -0.00207 0.00000 37 3PX -0.00025 0.00240 0.00444 -0.00029 0.00000 38 3PY -0.00001 -0.00048 -0.00146 -0.00037 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 40 4XX 0.00000 0.00003 0.00013 0.00001 0.00000 41 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00007 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 H 1S -0.00208 0.03287 0.02667 0.07514 0.00000 47 2S -0.00103 0.00981 0.01406 0.04148 0.00000 48 5 C 1S 0.00000 -0.00057 -0.00074 -0.00210 0.00000 49 2S -0.00055 0.01161 0.01176 0.03223 0.00000 50 2PX -0.00057 0.00780 0.00005 0.02479 0.00000 51 2PY -0.00210 0.03128 0.02722 0.05230 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.02021 53 3S 0.00013 0.01084 0.00839 0.02203 0.00000 54 3PX -0.00009 0.00576 0.00597 0.00768 0.00000 55 3PY -0.00005 0.00725 0.00074 -0.00226 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.02822 57 4XX 0.00001 -0.00047 -0.00037 -0.00055 0.00000 58 4YY -0.00015 0.00193 0.00224 -0.00104 0.00000 59 4ZZ 0.00000 -0.00033 -0.00013 -0.00055 0.00000 60 4XY -0.00014 0.00156 -0.00006 0.00221 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00161 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 65 2PX 0.00000 -0.00001 0.00001 -0.00004 0.00000 66 2PY 0.00000 -0.00002 -0.00004 -0.00004 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 68 3S 0.00003 -0.00053 -0.00034 -0.00116 0.00000 69 3PX 0.00003 -0.00039 -0.00003 -0.00090 0.00000 70 3PY 0.00007 -0.00098 -0.00112 0.00041 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00144 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 -0.00009 0.00000 -0.00035 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 -0.00035 0.00000 -0.00103 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 83 3S 0.00003 -0.00138 0.00000 -0.00694 0.00000 84 3PX 0.00000 0.00000 -0.00056 0.00000 0.00000 85 3PY 0.00007 -0.00239 0.00000 -0.00768 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00123 87 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 88 4YY 0.00000 0.00003 0.00000 0.00019 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 93 8 H 1S 0.00000 -0.00021 -0.00056 -0.00014 0.00000 94 2S 0.00024 -0.00350 -0.00767 -0.00203 0.00000 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00002 0.00009 0.00001 0.00000 101 3PX 0.00000 0.00004 0.00016 0.00002 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00001 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00012 0.00003 0.00044 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00002 -0.00009 -0.00003 0.00000 120 2PX 0.00000 -0.00008 -0.00028 -0.00012 0.00000 121 2PY 0.00000 -0.00001 -0.00003 -0.00001 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00003 -0.00048 -0.00446 -0.00069 0.00000 124 3PX 0.00005 -0.00079 -0.00420 -0.00020 0.00000 125 3PY -0.00001 0.00004 0.00267 0.00079 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 127 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00001 0.00003 0.00003 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00002 0.00002 0.00000 139 3PX 0.00000 0.00002 0.00005 0.00005 0.00000 140 3PY 0.00000 0.00000 0.00002 0.00002 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 -0.00001 -0.00003 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 -0.00007 -0.00047 -0.00001 0.00000 154 3PX 0.00001 -0.00057 -0.00120 0.00001 0.00000 155 3PY 0.00000 -0.00002 -0.00003 -0.00012 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.28823 22 3PX 0.00000 0.07487 23 3PY 0.00000 0.00000 0.09804 24 3PZ 0.00000 0.00000 0.00000 0.13386 25 4XX -0.00160 0.00000 0.00000 0.00000 0.00084 26 4YY 0.00249 0.00000 0.00000 0.00000 -0.00017 27 4ZZ -0.00771 0.00000 0.00000 0.00000 0.00006 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 -0.00008 0.00002 -0.00011 0.00000 0.00000 32 2S -0.00015 -0.00191 0.00043 0.00000 0.00001 33 2PX -0.00367 -0.00462 0.00043 0.00000 0.00003 34 2PY 0.00112 -0.00014 0.00012 0.00000 0.00003 35 2PZ 0.00000 0.00000 0.00000 -0.00040 0.00000 36 3S 0.00025 -0.00603 -0.00146 0.00000 0.00009 37 3PX 0.00391 0.00313 -0.00041 0.00000 0.00017 38 3PY 0.00015 -0.00262 0.00002 0.00000 0.00003 39 3PZ 0.00000 0.00000 0.00000 -0.00146 0.00000 40 4XX 0.00029 0.00055 -0.00007 0.00000 0.00000 41 4YY -0.00016 -0.00023 0.00002 0.00000 0.00000 42 4ZZ -0.00003 -0.00003 -0.00002 0.00000 0.00000 43 4XY 0.00006 0.00007 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 46 4 H 1S 0.04133 0.00654 0.04150 0.00000 -0.00058 47 2S 0.01631 0.00759 0.02608 0.00000 -0.00075 48 5 C 1S 0.00031 -0.00040 -0.00013 0.00000 0.00001 49 2S 0.00991 0.00107 0.01287 0.00000 -0.00058 50 2PX 0.00890 -0.00190 0.01143 0.00000 -0.00020 51 2PY 0.04066 0.01816 0.00893 0.00000 -0.00039 52 2PZ 0.00000 0.00000 0.00000 0.02774 0.00000 53 3S 0.00638 -0.00776 0.00037 0.00000 -0.00088 54 3PX -0.00393 -0.00263 -0.00015 0.00000 0.00004 55 3PY -0.00167 -0.00736 0.00208 0.00000 -0.00028 56 3PZ 0.00000 0.00000 0.00000 0.04161 0.00000 57 4XX -0.00203 -0.00040 -0.00112 0.00000 0.00004 58 4YY 0.00306 0.00079 -0.00017 0.00000 -0.00011 59 4ZZ -0.00043 -0.00006 -0.00027 0.00000 0.00000 60 4XY 0.00079 -0.00012 0.00016 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00111 0.00000 63 6 C 1S 0.00003 0.00004 0.00006 0.00000 0.00000 64 2S -0.00048 -0.00051 -0.00082 0.00000 0.00000 65 2PX 0.00009 0.00002 -0.00075 0.00000 0.00000 66 2PY -0.00174 -0.00076 -0.00060 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 -0.00133 0.00000 68 3S -0.00405 -0.00032 -0.00588 0.00000 -0.00001 69 3PX -0.00015 0.00012 -0.00319 0.00000 0.00002 70 3PY -0.00555 -0.00337 0.00153 0.00000 -0.00004 71 3PZ 0.00000 0.00000 0.00000 -0.00691 0.00000 72 4XX 0.00001 0.00003 -0.00004 0.00000 0.00000 73 4YY 0.00000 -0.00005 0.00009 0.00000 0.00000 74 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 75 4XY -0.00002 0.00003 -0.00004 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 78 7 C 1S 0.00003 0.00000 0.00007 0.00000 0.00000 79 2S -0.00138 0.00000 -0.00239 0.00000 0.00000 80 2PX 0.00000 -0.00056 0.00000 0.00000 0.00000 81 2PY -0.00694 0.00000 -0.00768 0.00000 -0.00001 82 2PZ 0.00000 0.00000 0.00000 -0.00123 0.00000 83 3S -0.00598 0.00000 -0.01028 0.00000 -0.00006 84 3PX 0.00000 -0.00480 0.00000 0.00000 0.00000 85 3PY -0.01028 0.00000 -0.01272 0.00000 -0.00026 86 3PZ 0.00000 0.00000 0.00000 -0.00540 0.00000 87 4XX -0.00006 0.00000 -0.00026 0.00000 0.00000 88 4YY 0.00028 0.00000 0.00087 0.00000 0.00000 89 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 90 4XY 0.00000 -0.00016 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 93 8 H 1S -0.00280 -0.00041 -0.00042 0.00000 0.00003 94 2S -0.00902 -0.00613 -0.00247 0.00000 -0.00013 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00004 0.00009 0.00000 0.00000 0.00000 97 2PX 0.00007 0.00017 -0.00001 0.00000 0.00000 98 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 100 3S 0.00064 0.00146 0.00000 0.00000 0.00000 101 3PX 0.00087 0.00169 0.00000 0.00000 0.00000 102 3PY 0.00014 0.00017 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 -0.00028 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 111 2S -0.00005 -0.00009 0.00001 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00003 -0.00008 0.00000 0.00000 0.00000 114 12 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 115 2S 0.00013 0.00009 0.00020 0.00000 0.00000 116 13 H 1S 0.00012 0.00005 0.00031 0.00000 0.00000 117 2S 0.00182 0.00031 0.00297 0.00000 0.00000 118 14 N 1S 0.00014 -0.00011 0.00019 0.00000 0.00000 119 2S -0.00262 0.00152 -0.00310 0.00000 0.00001 120 2PX -0.00194 -0.00139 -0.00043 0.00000 0.00003 121 2PY -0.00108 -0.00277 -0.00053 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 123 3S -0.01255 -0.00033 -0.01001 0.00000 0.00031 124 3PX -0.00718 0.00069 -0.00055 0.00000 0.00035 125 3PY 0.00096 0.00753 -0.00003 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00050 0.00000 127 4XX 0.00002 -0.00059 -0.00043 0.00000 0.00000 128 4YY 0.00014 0.00053 0.00035 0.00000 0.00000 129 4ZZ 0.00006 -0.00011 0.00006 0.00000 0.00000 130 4XY 0.00005 0.00074 0.00014 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00002 0.00001 0.00006 0.00000 0.00000 135 2PX 0.00007 0.00004 0.00006 0.00000 0.00000 136 2PY -0.00002 0.00025 0.00007 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 138 3S 0.00035 0.00022 0.00093 0.00000 0.00000 139 3PX 0.00107 0.00044 0.00075 0.00000 0.00000 140 3PY -0.00017 0.00236 0.00084 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 142 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 143 4YY -0.00001 0.00004 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00003 0.00001 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 149 2S -0.00006 -0.00060 0.00005 0.00000 0.00000 150 2PX -0.00129 0.00414 0.00015 0.00000 0.00000 151 2PY 0.00000 0.00020 -0.00081 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 153 3S 0.00060 -0.00409 0.00029 0.00000 0.00001 154 3PX -0.00655 0.01571 0.00071 0.00000 0.00005 155 3PY -0.00004 0.00086 -0.00430 0.00000 0.00001 156 3PZ 0.00000 0.00000 0.00000 -0.00055 0.00000 157 4XX -0.00015 0.00043 0.00001 0.00000 0.00000 158 4YY -0.00001 -0.00019 -0.00001 0.00000 0.00000 159 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00001 0.00000 -0.00005 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00124 27 4ZZ 0.00000 0.00095 28 4XY 0.00000 0.00000 0.00165 29 4XZ 0.00000 0.00000 0.00000 0.00081 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00003 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00006 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 36 3S 0.00002 0.00001 0.00022 0.00000 0.00000 37 3PX -0.00019 -0.00008 0.00010 0.00000 0.00000 38 3PY 0.00006 -0.00001 0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00021 -0.00005 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 H 1S 0.00310 -0.00070 0.00357 0.00000 0.00000 47 2S 0.00276 -0.00058 0.00068 0.00000 0.00000 48 5 C 1S -0.00014 0.00000 -0.00014 0.00000 0.00000 49 2S 0.00214 -0.00035 0.00158 0.00000 0.00000 50 2PX 0.00188 -0.00024 0.00002 0.00000 0.00000 51 2PY -0.00044 -0.00069 0.00272 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00076 0.00185 53 3S 0.00173 -0.00055 0.00072 0.00000 0.00000 54 3PX -0.00026 -0.00017 -0.00003 0.00000 0.00000 55 3PY 0.00029 -0.00021 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00055 0.00118 57 4XX -0.00024 0.00001 0.00001 0.00000 0.00000 58 4YY 0.00016 -0.00004 -0.00014 0.00000 0.00000 59 4ZZ -0.00003 0.00002 -0.00003 0.00000 0.00000 60 4XY -0.00009 -0.00003 0.00003 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 62 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00003 0.00001 -0.00001 0.00000 0.00000 69 3PX -0.00002 0.00001 0.00003 0.00000 0.00000 70 3PY 0.00008 0.00002 -0.00006 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00002 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00003 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00019 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 83 3S 0.00028 0.00002 0.00000 0.00000 0.00000 84 3PX 0.00000 0.00000 -0.00016 0.00000 0.00000 85 3PY 0.00087 0.00002 0.00000 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000 94 2S 0.00020 0.00007 0.00040 0.00000 0.00000 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00000 0.00000 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00020 0.00004 0.00004 0.00000 0.00000 124 3PX -0.00024 0.00002 0.00007 0.00000 0.00000 125 3PY -0.00001 -0.00001 0.00005 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00005 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 155 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05121 32 2S -0.01466 0.34844 33 2PX 0.00000 0.00000 0.38676 34 2PY 0.00000 0.00000 0.00000 0.45685 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32246 36 3S -0.02745 0.18602 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00313 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.04205 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10035 40 4XX -0.00128 -0.00233 0.00000 0.00000 0.00000 41 4YY -0.00132 -0.00273 0.00000 0.00000 0.00000 42 4ZZ -0.00082 -0.01282 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00012 0.00016 0.00022 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 50 2PX 0.00000 -0.00004 -0.00011 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 53 3S 0.00005 -0.00077 -0.00141 0.00000 0.00000 54 3PX 0.00017 -0.00191 0.00088 0.00000 0.00000 55 3PY 0.00000 0.00000 0.00000 -0.00065 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00134 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 -0.00049 -0.00060 -0.00191 0.00000 64 2S -0.00049 0.01055 0.00865 0.02986 0.00000 65 2PX -0.00067 0.01123 0.00064 0.02717 0.00000 66 2PY -0.00190 0.03030 0.02438 0.04850 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.01827 68 3S 0.00092 0.00382 0.01245 0.02850 0.00000 69 3PX -0.00092 0.00636 0.00209 0.01816 0.00000 70 3PY 0.00026 0.01075 0.01061 0.00630 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.02937 72 4XX 0.00001 -0.00041 -0.00028 -0.00025 0.00000 73 4YY -0.00012 0.00190 0.00193 -0.00060 0.00000 74 4ZZ 0.00000 -0.00032 -0.00024 -0.00059 0.00000 75 4XY -0.00013 0.00164 0.00004 0.00262 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00043 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 -0.00009 -0.00019 -0.00012 0.00000 80 2PX 0.00000 -0.00033 -0.00047 -0.00033 0.00000 81 2PY 0.00000 -0.00007 -0.00011 -0.00006 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.00008 -0.00015 -0.00367 0.00112 0.00000 84 3PX 0.00002 -0.00191 -0.00462 -0.00014 0.00000 85 3PY -0.00011 0.00043 0.00043 0.00012 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00040 87 4XX 0.00000 0.00001 0.00003 0.00003 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00003 0.00006 0.00005 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 -0.00018 -0.00002 -0.00076 0.00000 94 2S 0.00025 -0.00343 -0.00003 -0.01112 0.00000 95 9 N 1S 0.00000 -0.00034 -0.00214 0.00000 0.00000 96 2S -0.00018 0.00665 0.03335 0.00000 0.00000 97 2PX -0.00126 0.03022 0.08727 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00098 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.01059 100 3S -0.00154 0.01203 0.06583 0.00000 0.00000 101 3PX -0.00494 0.04027 0.04858 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00629 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.01842 104 4XX -0.00031 0.00336 0.00047 0.00000 0.00000 105 4YY 0.00000 -0.00048 -0.00103 0.00000 0.00000 106 4ZZ 0.00000 -0.00039 -0.00092 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00266 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00190 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 -0.00030 -0.00102 -0.00020 0.00000 111 2S 0.00010 -0.00185 -0.00580 -0.00262 0.00000 112 11 H 1S 0.00000 -0.00030 -0.00102 -0.00020 0.00000 113 2S 0.00010 -0.00185 -0.00580 -0.00262 0.00000 114 12 H 1S 0.00000 -0.00018 -0.00002 -0.00076 0.00000 115 2S 0.00025 -0.00343 -0.00003 -0.01112 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00012 0.00016 0.00022 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.20427 37 3PX 0.00000 0.02494 38 3PY 0.00000 0.00000 0.02094 39 3PZ 0.00000 0.00000 0.00000 0.09966 40 4XX -0.00297 0.00000 0.00000 0.00000 0.00209 41 4YY -0.00076 0.00000 0.00000 0.00000 -0.00043 42 4ZZ -0.00601 0.00000 0.00000 0.00000 -0.00003 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 H 1S 0.00011 -0.00002 0.00014 0.00000 0.00000 47 2S 0.00138 -0.00031 0.00145 0.00000 -0.00002 48 5 C 1S 0.00006 0.00013 0.00000 0.00000 0.00000 49 2S -0.00100 -0.00132 0.00000 0.00000 0.00000 50 2PX -0.00195 -0.00030 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 -0.00033 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00129 0.00000 53 3S -0.00551 -0.00331 0.00000 0.00000 -0.00005 54 3PX -0.00663 0.00003 0.00000 0.00000 0.00024 55 3PY 0.00000 0.00000 -0.00170 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00626 0.00000 57 4XX 0.00000 0.00021 0.00000 0.00000 0.00000 58 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 59 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00031 -0.00005 0.00000 0.00000 0.00001 64 2S 0.00721 0.00551 0.00590 0.00000 -0.00044 65 2PX 0.00622 0.00445 0.00557 0.00000 -0.00043 66 2PY 0.03128 0.00572 0.00338 0.00000 -0.00044 67 2PZ 0.00000 0.00000 0.00000 0.02584 0.00000 68 3S -0.00420 -0.00037 0.00755 0.00000 -0.00174 69 3PX -0.00075 0.00399 0.00321 0.00000 -0.00041 70 3PY 0.01593 -0.00007 -0.00048 0.00000 -0.00112 71 3PZ 0.00000 0.00000 0.00000 0.04473 0.00000 72 4XX -0.00096 0.00015 -0.00013 0.00000 0.00003 73 4YY 0.00167 -0.00031 -0.00013 0.00000 -0.00022 74 4ZZ -0.00044 -0.00024 -0.00020 0.00000 0.00001 75 4XY 0.00076 -0.00012 0.00011 0.00000 0.00001 76 4XZ 0.00000 0.00000 0.00000 0.00025 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00074 0.00000 78 7 C 1S -0.00003 -0.00025 -0.00001 0.00000 0.00000 79 2S -0.00065 0.00240 -0.00048 0.00000 0.00003 80 2PX -0.00256 0.00444 -0.00146 0.00000 0.00013 81 2PY -0.00207 -0.00029 -0.00037 0.00000 0.00001 82 2PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 83 3S 0.00025 0.00391 0.00015 0.00000 0.00029 84 3PX -0.00603 0.00313 -0.00262 0.00000 0.00055 85 3PY -0.00146 -0.00041 0.00002 0.00000 -0.00007 86 3PZ 0.00000 0.00000 0.00000 -0.00146 0.00000 87 4XX 0.00009 0.00017 0.00003 0.00000 0.00000 88 4YY 0.00002 -0.00019 0.00006 0.00000 0.00000 89 4ZZ 0.00001 -0.00008 -0.00001 0.00000 0.00000 90 4XY 0.00022 0.00010 0.00004 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 92 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 93 8 H 1S -0.00399 -0.00035 -0.00231 0.00000 -0.00001 94 2S -0.01294 -0.00084 -0.00823 0.00000 -0.00034 95 9 N 1S 0.00049 0.00256 0.00000 0.00000 -0.00027 96 2S -0.00795 -0.02418 0.00000 0.00000 0.00458 97 2PX 0.01066 -0.00246 0.00000 0.00000 0.00496 98 2PY 0.00000 0.00000 0.00092 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00590 0.00000 100 3S -0.02829 -0.04388 0.00000 0.00000 0.00882 101 3PX 0.00945 -0.00173 0.00000 0.00000 0.00411 102 3PY 0.00000 0.00000 0.00285 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00319 0.00000 104 4XX 0.00222 -0.00057 0.00000 0.00000 0.00001 105 4YY -0.00100 -0.00015 0.00000 0.00000 -0.00002 106 4ZZ 0.00003 0.00111 0.00000 0.00000 -0.00011 107 4XY 0.00000 0.00000 0.00038 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00099 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.00212 -0.00193 -0.00021 0.00000 0.00001 111 2S -0.00178 0.00148 -0.00146 0.00000 -0.00038 112 11 H 1S -0.00212 -0.00193 -0.00021 0.00000 0.00001 113 2S -0.00178 0.00148 -0.00146 0.00000 -0.00038 114 12 H 1S -0.00399 -0.00035 -0.00231 0.00000 -0.00001 115 2S -0.01294 -0.00084 -0.00823 0.00000 -0.00034 116 13 H 1S 0.00011 -0.00002 0.00014 0.00000 0.00000 117 2S 0.00138 -0.00031 0.00145 0.00000 -0.00002 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00001 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00003 0.00006 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX -0.00001 -0.00002 0.00001 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX -0.00001 -0.00002 0.00001 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00162 42 4ZZ 0.00018 0.00114 43 4XY 0.00000 0.00000 0.00164 44 4XZ 0.00000 0.00000 0.00000 0.00223 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00002 0.00002 0.00000 0.00000 0.00000 54 3PX -0.00004 0.00003 0.00000 0.00000 0.00000 55 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S -0.00013 0.00000 -0.00014 0.00000 0.00000 64 2S 0.00176 -0.00030 0.00167 0.00000 0.00000 65 2PX 0.00219 -0.00013 -0.00003 0.00000 0.00000 66 2PY -0.00081 -0.00054 0.00228 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00104 0.00155 68 3S 0.00294 -0.00015 0.00085 0.00000 0.00000 69 3PX 0.00071 -0.00023 -0.00010 0.00000 0.00000 70 3PY 0.00014 -0.00008 0.00013 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00079 0.00113 72 4XX -0.00013 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00016 -0.00002 -0.00010 0.00000 0.00000 74 4ZZ -0.00004 0.00002 -0.00003 0.00000 0.00000 75 4XY -0.00013 -0.00004 0.00004 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 77 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 78 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00001 0.00000 0.00001 0.00000 0.00000 80 2PX -0.00003 0.00000 0.00007 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 83 3S -0.00016 -0.00003 0.00006 0.00000 0.00000 84 3PX -0.00023 -0.00003 0.00007 0.00000 0.00000 85 3PY 0.00002 -0.00002 0.00002 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00010 0.00015 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00012 0.00000 -0.00001 0.00000 0.00000 94 2S 0.00081 0.00011 -0.00005 0.00000 0.00000 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00048 -0.00029 0.00000 0.00000 0.00000 97 2PX -0.00119 -0.00087 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00246 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00484 0.00000 100 3S -0.00350 -0.00160 0.00000 0.00000 0.00000 101 3PX -0.00378 -0.00254 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00164 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00588 0.00000 104 4XX -0.00002 -0.00008 0.00000 0.00000 0.00000 105 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 106 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 110 10 H 1S 0.00001 0.00000 0.00013 0.00000 0.00000 111 2S 0.00028 0.00011 0.00028 0.00000 0.00000 112 11 H 1S 0.00001 0.00000 0.00013 0.00000 0.00000 113 2S 0.00028 0.00011 0.00028 0.00000 0.00000 114 12 H 1S 0.00012 0.00000 -0.00001 0.00000 0.00000 115 2S 0.00081 0.00011 -0.00005 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.21363 47 2S 0.09496 0.12535 48 5 C 1S 0.00000 0.00022 2.05110 49 2S -0.00017 -0.00307 -0.01418 0.34063 50 2PX -0.00002 0.00000 0.00000 0.00000 0.35308 51 2PY -0.00077 -0.01026 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.00220 -0.01130 -0.03041 0.21790 0.00000 54 3PX -0.00029 -0.00061 0.00000 0.00000 0.03406 55 3PY 0.00315 -0.00159 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX -0.00001 -0.00033 -0.00134 -0.00199 0.00000 58 4YY 0.00014 0.00077 -0.00139 -0.00178 0.00000 59 4ZZ 0.00000 0.00007 -0.00092 -0.01114 0.00000 60 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 -0.00011 -0.00019 65 2PX 0.00000 0.00000 0.00000 -0.00039 -0.00034 66 2PY 0.00000 0.00000 0.00000 -0.00007 -0.00009 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00001 0.00005 -0.00002 -0.00136 -0.00159 69 3PX 0.00001 0.00006 0.00015 -0.00383 -0.00253 70 3PY 0.00000 0.00011 -0.00012 0.00075 0.00083 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 0.00000 0.00001 0.00004 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00003 0.00007 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00000 0.00000 -0.00055 -0.00057 79 2S 0.00000 0.00012 -0.00057 0.01161 0.00780 80 2PX 0.00000 0.00003 -0.00074 0.01176 0.00006 81 2PY 0.00000 0.00044 -0.00210 0.03223 0.02479 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00012 0.00182 0.00031 0.00991 0.00890 84 3PX 0.00005 0.00031 -0.00040 0.00107 -0.00190 85 3PY 0.00031 0.00297 -0.00013 0.01287 0.01143 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00001 -0.00058 -0.00020 88 4YY 0.00000 -0.00002 -0.00014 0.00214 0.00188 89 4ZZ 0.00000 0.00000 0.00000 -0.00035 -0.00024 90 4XY 0.00000 0.00000 -0.00014 0.00158 0.00002 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 -0.00075 0.00000 0.00000 0.00000 94 2S -0.00085 -0.00358 0.00000 0.00015 0.00020 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 101 3PX 0.00000 -0.00006 0.00000 0.00000 0.00001 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00001 0.00000 0.00015 0.00020 116 13 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00002 117 2S 0.00000 -0.00015 0.00022 -0.00307 0.00000 118 14 N 1S 0.00000 0.00004 0.00000 -0.00018 -0.00133 119 2S 0.00000 -0.00079 -0.00008 0.00420 0.02604 120 2PX 0.00000 -0.00026 -0.00066 0.02033 0.07402 121 2PY 0.00000 -0.00048 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00041 -0.00577 -0.00091 0.00732 0.05606 124 3PX -0.00045 -0.00131 -0.00243 0.01446 0.02804 125 3PY -0.00062 -0.00225 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.00010 -0.00030 0.00509 0.00593 128 4YY 0.00000 0.00021 0.00000 -0.00085 -0.00265 129 4ZZ 0.00000 0.00002 0.00000 -0.00015 -0.00013 130 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 -0.00002 -0.00010 135 2PX 0.00000 0.00000 0.00000 -0.00018 -0.00071 136 2PY 0.00000 0.00001 0.00000 -0.00002 -0.00012 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00003 0.00000 -0.00018 -0.00133 139 3PX 0.00000 0.00000 0.00020 -0.00485 -0.01032 140 3PY 0.00000 0.00013 0.00000 -0.00004 -0.00116 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 -0.00001 0.00006 143 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00005 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 -0.00001 0.00002 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 149 2S 0.00000 0.00049 0.00000 -0.00002 -0.00010 150 2PX 0.00000 0.00160 0.00000 -0.00018 -0.00071 151 2PY 0.00000 0.00080 0.00000 -0.00002 -0.00012 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00006 0.00498 0.00000 -0.00018 -0.00133 154 3PX -0.00004 0.00861 0.00020 -0.00485 -0.01032 155 3PY -0.00035 0.00270 0.00000 -0.00004 -0.00116 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00009 0.00000 -0.00001 0.00006 158 4YY 0.00000 -0.00023 0.00000 -0.00001 -0.00005 159 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00002 0.00000 -0.00001 0.00002 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2PY 0.45022 52 2PZ 0.00000 0.40665 53 3S 0.00000 0.00000 0.32741 54 3PX 0.00000 0.00000 0.00000 0.09513 55 3PY -0.00228 0.00000 0.00000 0.00000 0.04543 56 3PZ 0.00000 0.15037 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00194 0.00000 0.00000 58 4YY 0.00000 0.00000 -0.00147 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00605 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 -0.00002 -0.00023 -0.00006 64 2S -0.00013 0.00000 -0.00074 0.00197 0.00017 65 2PX -0.00035 0.00000 -0.00274 0.00518 0.00035 66 2PY -0.00006 0.00000 -0.00187 0.00070 -0.00068 67 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 68 3S 0.00001 0.00000 -0.00429 0.00715 -0.00305 69 3PX -0.00059 0.00000 -0.01033 0.00504 -0.00268 70 3PY -0.00003 0.00000 -0.00043 0.00149 0.00011 71 3PZ 0.00000 -0.00225 0.00000 0.00000 0.00000 72 4XX 0.00003 0.00000 0.00006 0.00020 0.00001 73 4YY 0.00000 0.00000 0.00004 -0.00020 0.00007 74 4ZZ 0.00000 0.00000 0.00002 -0.00007 -0.00001 75 4XY 0.00005 0.00000 0.00015 0.00014 0.00003 76 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S -0.00210 0.00000 0.00013 -0.00009 -0.00005 79 2S 0.03128 0.00000 0.01084 0.00576 0.00725 80 2PX 0.02722 0.00000 0.00839 0.00597 0.00074 81 2PY 0.05230 0.00000 0.02203 0.00768 -0.00226 82 2PZ 0.00000 0.02021 0.00000 0.00000 0.00000 83 3S 0.04066 0.00000 0.00638 -0.00393 -0.00167 84 3PX 0.01816 0.00000 -0.00776 -0.00263 -0.00736 85 3PY 0.00893 0.00000 0.00037 -0.00015 0.00208 86 3PZ 0.00000 0.02774 0.00000 0.00000 0.00000 87 4XX -0.00039 0.00000 -0.00088 0.00004 -0.00028 88 4YY -0.00044 0.00000 0.00173 -0.00026 0.00029 89 4ZZ -0.00069 0.00000 -0.00055 -0.00017 -0.00021 90 4XY 0.00272 0.00000 0.00072 -0.00003 0.00000 91 4XZ 0.00000 0.00076 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00185 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00010 -0.00007 0.00018 94 2S 0.00026 0.00000 0.00128 -0.00039 0.00147 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 97 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 101 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00010 -0.00007 0.00018 115 2S 0.00026 0.00000 0.00128 -0.00039 0.00147 116 13 H 1S -0.00077 0.00000 -0.00220 -0.00029 0.00315 117 2S -0.01026 0.00000 -0.01130 -0.00061 -0.00159 118 14 N 1S 0.00000 0.00000 0.00022 0.00535 0.00000 119 2S 0.00000 0.00000 -0.00498 -0.05986 0.00000 120 2PX 0.00000 0.00000 0.01577 0.01458 0.00000 121 2PY 0.00039 0.00000 0.00000 0.00000 0.01537 122 2PZ 0.00000 0.00533 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.00669 -0.08794 0.00000 124 3PX 0.00000 0.00000 -0.01695 -0.00499 0.00000 125 3PY 0.01874 0.00000 0.00000 0.00000 -0.00323 126 3PZ 0.00000 0.00937 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.01101 0.00479 0.00000 128 4YY 0.00000 0.00000 -0.00660 -0.00264 0.00000 129 4ZZ 0.00000 0.00000 0.00051 0.00269 0.00000 130 4XY 0.00164 0.00000 0.00000 0.00000 -0.00161 131 4XZ 0.00000 0.00291 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00007 -0.00021 0.00000 134 2S -0.00002 0.00000 -0.00124 0.00209 0.00099 135 2PX -0.00008 0.00000 -0.00812 -0.00770 -0.00093 136 2PY 0.00000 0.00000 0.00051 -0.00370 0.00053 137 2PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 138 3S -0.00166 0.00000 -0.00363 0.01794 0.00048 139 3PX -0.00209 0.00000 -0.03536 -0.01807 -0.00385 140 3PY -0.00023 0.00000 0.00239 -0.00690 -0.00100 141 3PZ 0.00000 -0.00146 0.00000 0.00000 0.00000 142 4XX 0.00003 0.00000 -0.00050 -0.00031 -0.00010 143 4YY 0.00000 0.00000 -0.00002 -0.00151 0.00028 144 4ZZ 0.00000 0.00000 0.00001 0.00011 -0.00007 145 4XY -0.00001 0.00000 -0.00028 -0.00050 0.00003 146 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00007 -0.00021 0.00000 149 2S -0.00002 0.00000 -0.00124 0.00209 0.00099 150 2PX -0.00008 0.00000 -0.00812 -0.00770 -0.00093 151 2PY 0.00000 0.00000 0.00051 -0.00370 0.00053 152 2PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 153 3S -0.00166 0.00000 -0.00363 0.01794 0.00048 154 3PX -0.00209 0.00000 -0.03536 -0.01807 -0.00385 155 3PY -0.00023 0.00000 0.00239 -0.00690 -0.00100 156 3PZ 0.00000 -0.00146 0.00000 0.00000 0.00000 157 4XX 0.00003 0.00000 -0.00050 -0.00031 -0.00010 158 4YY 0.00000 0.00000 -0.00002 -0.00151 0.00028 159 4ZZ 0.00000 0.00000 0.00001 0.00011 -0.00007 160 4XY -0.00001 0.00000 -0.00028 -0.00050 0.00003 161 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PZ 0.17525 57 4XX 0.00000 0.00249 58 4YY 0.00000 -0.00044 0.00153 59 4ZZ 0.00000 -0.00003 0.00012 0.00093 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00122 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00003 -0.00001 0.00000 0.00002 65 2PX 0.00000 0.00015 -0.00003 0.00000 0.00009 66 2PY 0.00000 0.00001 0.00000 0.00000 0.00001 67 2PZ -0.00199 0.00000 0.00000 0.00000 0.00000 68 3S 0.00000 0.00034 -0.00016 0.00000 0.00008 69 3PX 0.00000 0.00063 -0.00023 0.00001 0.00014 70 3PY 0.00000 -0.00014 0.00003 -0.00001 0.00001 71 3PZ -0.00914 0.00000 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00021 0.00000 0.00000 0.00000 0.00000 77 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00001 -0.00015 0.00000 -0.00014 79 2S 0.00000 -0.00047 0.00193 -0.00033 0.00156 80 2PX 0.00000 -0.00037 0.00224 -0.00013 -0.00006 81 2PY 0.00000 -0.00055 -0.00104 -0.00055 0.00221 82 2PZ 0.02822 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 -0.00203 0.00306 -0.00043 0.00079 84 3PX 0.00000 -0.00040 0.00079 -0.00006 -0.00012 85 3PY 0.00000 -0.00112 -0.00017 -0.00027 0.00016 86 3PZ 0.04161 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00004 -0.00011 0.00000 0.00000 88 4YY 0.00000 -0.00024 0.00016 -0.00003 -0.00009 89 4ZZ 0.00000 0.00001 -0.00004 0.00002 -0.00003 90 4XY 0.00000 0.00001 -0.00014 -0.00003 0.00003 91 4XZ 0.00055 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00118 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00026 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 -0.00001 0.00014 0.00000 0.00000 117 2S 0.00000 -0.00033 0.00077 0.00007 -0.00003 118 14 N 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 119 2S 0.00000 0.00381 -0.00030 -0.00014 0.00000 120 2PX 0.00000 0.00708 -0.00092 -0.00058 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00116 122 2PZ 0.00601 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00789 -0.00270 -0.00093 0.00000 124 3PX 0.00000 0.00526 -0.00261 -0.00141 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00019 126 3PZ 0.00905 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00002 -0.00005 -0.00007 0.00000 128 4YY 0.00000 -0.00010 0.00004 0.00001 0.00000 129 4ZZ 0.00000 -0.00006 0.00000 0.00001 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 131 4XZ 0.00223 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 136 2PY 0.00000 -0.00001 0.00000 0.00000 0.00001 137 2PZ -0.00142 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 -0.00007 0.00004 0.00002 -0.00002 139 3PX 0.00000 -0.00014 0.00022 0.00005 0.00043 140 3PY 0.00000 -0.00014 0.00003 0.00002 0.00002 141 3PZ -0.00696 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00001 0.00000 0.00000 0.00001 146 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 147 4YZ -0.00004 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 151 2PY 0.00000 -0.00001 0.00000 0.00000 0.00001 152 2PZ -0.00142 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 -0.00007 0.00004 0.00002 -0.00002 154 3PX 0.00000 -0.00014 0.00022 0.00005 0.00043 155 3PY 0.00000 -0.00014 0.00003 0.00002 0.00002 156 3PZ -0.00696 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00001 0.00000 0.00000 0.00001 161 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 162 4YZ -0.00004 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XZ 0.00063 62 4YZ 0.00000 0.00080 63 6 C 1S 0.00000 0.00000 2.05201 64 2S 0.00000 0.00000 -0.01323 0.32157 65 2PX 0.00000 0.00000 0.00000 0.00000 0.41693 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00001 0.00002 0.00000 0.00000 0.00000 68 3S 0.00000 0.00000 -0.03216 0.21387 0.00000 69 3PX 0.00000 0.00000 0.00000 0.00000 0.08339 70 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PZ 0.00011 0.00017 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 -0.00145 -0.00046 0.00000 73 4YY 0.00000 0.00000 -0.00155 0.00075 0.00000 74 4ZZ 0.00000 0.00000 -0.00089 -0.01142 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00000 0.00000 -0.00059 -0.00291 79 2S 0.00000 0.00000 -0.00060 0.01213 0.04393 80 2PX 0.00000 0.00000 -0.00301 0.04418 0.10133 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00035 0.00161 0.00000 0.00000 0.00000 83 3S 0.00000 0.00000 0.00069 0.00560 0.01936 84 3PX 0.00000 0.00000 -0.00165 0.02301 0.01399 85 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PZ 0.00020 0.00111 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 -0.00027 0.00344 0.00196 88 4YY 0.00000 0.00000 0.00000 -0.00062 -0.00150 89 4ZZ 0.00000 0.00000 0.00000 -0.00036 -0.00078 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 92 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00012 0.00003 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 -0.00003 -0.00013 97 2PX 0.00000 0.00000 0.00000 -0.00008 -0.00025 98 2PY 0.00000 0.00000 0.00000 -0.00004 -0.00010 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00004 -0.00076 -0.00495 101 3PX 0.00000 0.00000 0.00006 -0.00081 -0.00358 102 3PY 0.00000 0.00000 0.00002 -0.00053 -0.00024 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00001 0.00005 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00003 0.00010 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00014 0.00033 112 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00003 113 2S 0.00000 0.00000 0.00001 -0.00027 -0.00033 114 12 H 1S 0.00000 0.00000 -0.00201 0.03148 0.02421 115 2S 0.00000 0.00000 -0.00131 0.01276 0.01508 116 13 H 1S 0.00000 0.00000 0.00000 -0.00019 -0.00055 117 2S 0.00000 0.00000 0.00021 -0.00289 -0.00679 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00150 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00002 0.00008 124 3PX 0.00000 0.00000 0.00000 0.00003 0.00014 125 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00004 126 3PZ 0.00142 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ -0.00011 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00013 0.00003 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00013 0.00003 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2PY 0.40734 67 2PZ 0.00000 0.36571 68 3S 0.00000 0.00000 0.26978 69 3PX 0.00000 0.00000 0.00000 0.07424 70 3PY 0.06972 0.00000 0.00000 0.00000 0.04636 71 3PZ 0.00000 0.14705 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 -0.00093 0.00000 0.00000 73 4YY 0.00000 0.00000 0.00154 0.00000 0.00000 74 4ZZ 0.00000 0.00000 -0.00755 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 0.00000 0.00074 -0.00138 0.00000 79 2S 0.00000 0.00000 0.00420 0.02070 0.00000 80 2PX 0.00000 0.00000 0.03530 0.01894 0.00000 81 2PY 0.00198 0.00000 0.00000 0.00000 0.00324 82 2PZ 0.00000 0.02395 0.00000 0.00000 0.00000 83 3S 0.00000 0.00000 -0.01812 -0.00097 0.00000 84 3PX 0.00000 0.00000 0.00447 0.00022 0.00000 85 3PY 0.00572 0.00000 0.00000 0.00000 0.00139 86 3PZ 0.00000 0.03429 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00345 0.00075 0.00000 88 4YY 0.00000 0.00000 -0.00195 -0.00195 0.00000 89 4ZZ 0.00000 0.00000 -0.00046 -0.00055 0.00000 90 4XY 0.00215 0.00000 0.00000 0.00000 0.00057 91 4XZ 0.00000 0.00256 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00009 0.00003 0.00023 94 2S 0.00044 0.00000 0.00158 0.00034 0.00274 95 9 N 1S 0.00000 0.00000 0.00013 -0.00012 0.00008 96 2S -0.00003 0.00000 -0.00220 0.00150 -0.00113 97 2PX -0.00014 0.00000 -0.00290 0.00087 -0.00226 98 2PY -0.00001 0.00000 -0.00132 -0.00051 -0.00007 99 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 100 3S -0.00074 0.00000 -0.01040 0.00016 -0.00477 101 3PX -0.00201 0.00000 -0.00887 0.00108 -0.00589 102 3PY 0.00018 0.00000 -0.00373 0.00032 0.00000 103 3PZ 0.00000 -0.00299 0.00000 0.00000 0.00000 104 4XX 0.00003 0.00000 -0.00003 0.00018 0.00004 105 4YY 0.00000 0.00000 0.00007 0.00006 0.00003 106 4ZZ 0.00000 0.00000 0.00007 -0.00010 0.00004 107 4XY 0.00005 0.00000 0.00021 0.00028 0.00004 108 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00014 0.00014 0.00011 111 2S 0.00021 0.00000 0.00155 0.00137 0.00108 112 11 H 1S 0.00000 0.00000 -0.00067 -0.00066 -0.00002 113 2S -0.00020 0.00000 -0.00124 -0.00302 -0.00023 114 12 H 1S 0.07453 0.00000 0.03791 0.01363 0.03079 115 2S 0.04790 0.00000 0.01938 0.01061 0.02855 116 13 H 1S -0.00011 0.00000 -0.00443 -0.00314 -0.00056 117 2S -0.00163 0.00000 -0.00959 -0.00614 -0.00143 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00003 0.00006 0.00001 120 2PX 0.00000 0.00000 0.00003 0.00013 -0.00003 121 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 0.00000 0.00054 0.00124 0.00007 124 3PX 0.00002 0.00000 0.00071 0.00150 -0.00008 125 3PY 0.00000 0.00000 0.00011 -0.00006 0.00000 126 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00001 -0.00002 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00001 0.00003 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00001 0.00005 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 -0.00002 0.00002 0.00000 139 3PX 0.00000 0.00000 0.00033 0.00080 -0.00001 140 3PY 0.00000 0.00000 0.00001 0.00003 0.00005 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 154 3PX 0.00000 0.00000 -0.00002 -0.00008 0.00002 155 3PY 0.00000 0.00000 0.00001 0.00005 -0.00001 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PZ 0.18423 72 4XX 0.00000 0.00082 73 4YY 0.00000 -0.00016 0.00124 74 4ZZ 0.00000 0.00005 0.00000 0.00093 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00160 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00000 -0.00027 0.00000 0.00000 0.00000 79 2S 0.00000 0.00345 -0.00060 -0.00034 0.00000 80 2PX 0.00000 0.00216 -0.00150 -0.00085 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00229 82 2PZ 0.03517 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 0.00316 -0.00146 -0.00044 0.00000 84 3PX 0.00000 0.00059 -0.00136 -0.00062 0.00000 85 3PY 0.00000 0.00000 0.00000 0.00000 0.00073 86 3PZ 0.05517 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00001 -0.00001 -0.00006 0.00000 88 4YY 0.00000 -0.00001 0.00003 0.00001 0.00000 89 4ZZ 0.00000 -0.00006 0.00001 0.00002 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 -0.00038 91 4XZ 0.00179 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00003 -0.00001 0.00000 0.00002 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ -0.00212 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00035 -0.00021 0.00003 0.00005 101 3PX 0.00000 0.00052 -0.00029 0.00002 0.00012 102 3PY 0.00000 0.00005 -0.00001 0.00001 0.00002 103 3PZ -0.01336 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00017 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00001 0.00001 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00005 0.00004 0.00000 -0.00002 114 12 H 1S 0.00000 -0.00061 0.00340 -0.00071 0.00341 115 2S 0.00000 -0.00113 0.00346 -0.00071 0.00075 116 13 H 1S 0.00000 0.00002 0.00000 0.00000 0.00009 117 2S 0.00000 -0.00013 0.00015 0.00007 0.00033 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ -0.00016 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4XZ 0.00053 77 4YZ 0.00000 0.00032 78 7 C 1S 0.00000 0.00000 2.05306 79 2S 0.00000 0.00000 -0.01401 0.33176 80 2PX 0.00000 0.00000 0.00000 0.00000 0.43138 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00192 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 0.00000 -0.03249 0.21750 0.00000 84 3PX 0.00000 0.00000 0.00000 0.00000 0.06722 85 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PZ 0.00121 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 -0.00143 -0.00085 0.00000 88 4YY 0.00000 0.00000 -0.00155 0.00080 0.00000 89 4ZZ 0.00000 0.00000 -0.00088 -0.01164 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00002 0.00009 101 3PX 0.00000 0.00000 0.00000 0.00004 0.00016 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 -0.00021 -0.00056 115 2S 0.00000 0.00000 0.00024 -0.00350 -0.00767 116 13 H 1S 0.00000 0.00000 -0.00208 0.03287 0.02666 117 2S 0.00000 0.00000 -0.00103 0.00981 0.01406 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 -0.00002 -0.00009 120 2PX 0.00000 0.00000 0.00000 -0.00008 -0.00028 121 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00003 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00003 -0.00048 -0.00446 124 3PX 0.00000 0.00000 0.00005 -0.00079 -0.00420 125 3PY 0.00000 0.00000 -0.00001 0.00004 0.00267 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00001 0.00005 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00001 0.00003 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00003 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 -0.00007 -0.00047 139 3PX 0.00000 0.00000 0.00001 -0.00057 -0.00120 140 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00003 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00002 154 3PX 0.00000 0.00000 0.00000 0.00002 0.00005 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PY 0.43129 82 2PZ 0.00000 0.31734 83 3S 0.00000 0.00000 0.28823 84 3PX 0.00000 0.00000 0.00000 0.07487 85 3PY 0.09702 0.00000 0.00000 0.00000 0.09804 86 3PZ 0.00000 0.11642 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 -0.00160 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00249 0.00000 0.00000 89 4ZZ 0.00000 0.00000 -0.00771 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 94 2S 0.00001 0.00000 0.00013 0.00009 0.00020 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00004 0.00009 0.00000 97 2PX 0.00000 0.00000 0.00007 0.00017 -0.00001 98 2PY 0.00000 0.00000 0.00001 0.00003 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00001 0.00000 0.00064 0.00146 0.00000 101 3PX 0.00002 0.00000 0.00087 0.00169 0.00000 102 3PY 0.00000 0.00000 0.00014 0.00017 0.00000 103 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 -0.00003 -0.00008 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 113 2S 0.00000 0.00000 -0.00005 -0.00009 0.00001 114 12 H 1S -0.00014 0.00000 -0.00280 -0.00041 -0.00042 115 2S -0.00203 0.00000 -0.00902 -0.00613 -0.00247 116 13 H 1S 0.07514 0.00000 0.04133 0.00654 0.04150 117 2S 0.04148 0.00000 0.01631 0.00759 0.02608 118 14 N 1S 0.00000 0.00000 0.00014 -0.00011 0.00019 119 2S -0.00003 0.00000 -0.00262 0.00152 -0.00310 120 2PX -0.00012 0.00000 -0.00194 -0.00139 -0.00043 121 2PY -0.00001 0.00000 -0.00108 -0.00277 -0.00053 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00069 0.00000 -0.01255 -0.00033 -0.01001 124 3PX -0.00020 0.00000 -0.00718 0.00069 -0.00055 125 3PY 0.00079 0.00000 0.00096 0.00753 -0.00003 126 3PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00002 -0.00059 -0.00043 128 4YY 0.00001 0.00000 0.00014 0.00053 0.00035 129 4ZZ 0.00000 0.00000 0.00006 -0.00011 0.00006 130 4XY 0.00003 0.00000 0.00005 0.00074 0.00014 131 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 134 2S 0.00000 0.00000 -0.00006 -0.00060 0.00005 135 2PX 0.00000 0.00000 -0.00129 0.00414 0.00015 136 2PY 0.00000 0.00000 0.00000 0.00020 -0.00081 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S -0.00001 0.00000 0.00060 -0.00409 0.00029 139 3PX 0.00001 0.00000 -0.00655 0.01571 0.00071 140 3PY -0.00012 0.00000 -0.00004 0.00086 -0.00430 141 3PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00015 0.00043 0.00001 143 4YY 0.00000 0.00000 -0.00001 -0.00019 -0.00001 144 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00001 0.00000 -0.00005 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00002 0.00001 0.00006 150 2PX 0.00000 0.00000 0.00007 0.00004 0.00006 151 2PY 0.00000 0.00000 -0.00002 0.00025 0.00007 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00002 0.00000 0.00035 0.00022 0.00093 154 3PX 0.00005 0.00000 0.00107 0.00044 0.00075 155 3PY 0.00002 0.00000 -0.00017 0.00236 0.00084 156 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 158 4YY 0.00000 0.00000 -0.00001 0.00004 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00003 0.00001 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PZ 0.13386 87 4XX 0.00000 0.00084 88 4YY 0.00000 -0.00017 0.00124 89 4ZZ 0.00000 0.00006 0.00000 0.00095 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00165 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00003 0.00000 0.00000 0.00009 115 2S 0.00000 -0.00013 0.00020 0.00007 0.00040 116 13 H 1S 0.00000 -0.00058 0.00310 -0.00070 0.00357 117 2S 0.00000 -0.00075 0.00276 -0.00058 0.00068 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00003 -0.00001 0.00000 0.00002 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00031 -0.00020 0.00004 0.00004 124 3PX 0.00000 0.00035 -0.00024 0.00002 0.00007 125 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00005 126 3PZ -0.00050 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00020 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00005 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ -0.00010 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00001 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00005 0.00000 0.00000 -0.00001 140 3PY 0.00000 0.00001 0.00000 0.00000 -0.00001 141 3PZ -0.00055 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ -0.00032 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XZ 0.00081 92 4YZ 0.00000 0.00045 93 8 H 1S 0.00000 0.00000 0.21652 94 2S 0.00000 0.00000 0.11157 0.15308 95 9 N 1S 0.00000 0.00000 0.00000 0.00002 2.05629 96 2S 0.00000 0.00000 0.00000 -0.00038 -0.02417 97 2PX 0.00000 0.00000 0.00000 -0.00048 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00003 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 -0.00042 -0.00365 -0.03428 101 3PX 0.00000 0.00000 -0.00017 -0.00182 0.00000 102 3PY 0.00000 0.00000 -0.00041 -0.00081 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00096 105 4YY 0.00000 0.00000 0.00000 0.00006 -0.00111 106 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00042 107 4XY 0.00000 0.00000 0.00000 -0.00008 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00055 -0.00194 111 2S 0.00000 0.00000 0.00071 0.00473 -0.00027 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00194 113 2S 0.00000 0.00000 0.00000 -0.00011 -0.00027 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 -0.00016 0.00002 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00001 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 -0.00004 0.00000 124 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 126 3PZ 0.00005 0.00001 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.37219 97 2PX 0.00000 0.47128 98 2PY 0.00000 0.00000 0.48952 99 2PZ 0.00000 0.00000 0.00000 0.69240 100 3S 0.33472 0.00000 0.00000 0.00000 0.53584 101 3PX 0.00000 0.13350 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.12783 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.29771 0.00000 104 4XX 0.00251 0.00000 0.00000 0.00000 0.00295 105 4YY 0.00687 0.00000 0.00000 0.00000 0.00669 106 4ZZ -0.01148 0.00000 0.00000 0.00000 -0.01360 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.03084 0.02457 0.06932 0.00000 0.04609 111 2S 0.00214 0.00742 0.02143 0.00000 -0.00664 112 11 H 1S 0.03084 0.02458 0.06932 0.00000 0.04609 113 2S 0.00214 0.00742 0.02143 0.00000 -0.00664 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00042 115 2S -0.00038 -0.00048 0.00003 0.00000 -0.00365 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3PX 0.14332 102 3PY 0.00000 0.12506 103 3PZ 0.00000 0.00000 0.48002 104 4XX 0.00000 0.00000 0.00000 0.00051 105 4YY 0.00000 0.00000 0.00000 0.00002 0.00124 106 4ZZ 0.00000 0.00000 0.00000 -0.00005 -0.00012 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.02105 0.05768 0.00000 0.00000 0.00385 111 2S 0.01125 0.02837 0.00000 -0.00016 0.00137 112 11 H 1S 0.02105 0.05768 0.00000 0.00000 0.00385 113 2S 0.01125 0.02837 0.00000 -0.00016 0.00137 114 12 H 1S -0.00017 -0.00041 0.00000 0.00000 0.00000 115 2S -0.00182 -0.00081 0.00000 -0.00002 0.00006 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00006 0.00000 0.00000 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4ZZ 0.00099 107 4XY 0.00000 0.00153 108 4XZ 0.00000 0.00000 0.00039 109 4YZ 0.00000 0.00000 0.00000 0.00001 110 10 H 1S -0.00077 0.00340 0.00000 0.00000 0.20315 111 2S -0.00007 0.00044 0.00000 0.00000 0.06054 112 11 H 1S -0.00077 0.00340 0.00000 0.00000 -0.00106 113 2S -0.00007 0.00044 0.00000 0.00000 -0.00721 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00001 -0.00008 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.05360 112 11 H 1S -0.00721 0.20315 113 2S -0.01203 0.06054 0.05360 114 12 H 1S 0.00000 0.00000 0.00071 0.21652 115 2S -0.00011 0.00055 0.00473 0.11157 0.15308 116 13 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00085 117 2S 0.00000 0.00000 -0.00001 -0.00075 -0.00358 118 14 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 124 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21363 117 2S 0.09496 0.12535 118 14 N 1S 0.00000 0.00004 2.05949 119 2S 0.00000 -0.00079 -0.02884 0.44968 120 2PX 0.00000 -0.00026 0.00000 0.00000 0.54953 121 2PY 0.00000 -0.00048 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00041 -0.00577 -0.03338 0.35548 0.00000 124 3PX -0.00045 -0.00131 0.00000 0.00000 0.08447 125 3PY -0.00062 -0.00225 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.00010 -0.00073 -0.00304 0.00000 128 4YY 0.00000 0.00021 -0.00066 -0.00480 0.00000 129 4ZZ 0.00000 0.00002 -0.00038 -0.01244 0.00000 130 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 -0.00004 0.00000 -0.00001 -0.00018 134 2S 0.00000 0.00049 -0.00004 0.00042 0.00452 135 2PX 0.00000 0.00160 -0.00020 0.00637 0.00040 136 2PY 0.00000 0.00080 -0.00079 0.02540 0.02468 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00006 0.00498 0.00181 -0.03131 -0.00211 139 3PX -0.00004 0.00861 -0.00051 0.00572 -0.00525 140 3PY -0.00035 0.00270 -0.00335 0.03575 0.01852 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00009 -0.00001 0.00032 0.00002 143 4YY 0.00000 -0.00023 -0.00053 0.00703 0.00608 144 4ZZ 0.00000 -0.00003 0.00000 -0.00038 -0.00004 145 4XY 0.00000 0.00002 -0.00034 0.00332 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 -0.00001 -0.00018 149 2S 0.00000 0.00000 -0.00004 0.00042 0.00452 150 2PX 0.00000 0.00000 -0.00020 0.00637 0.00040 151 2PY 0.00000 0.00001 -0.00079 0.02540 0.02468 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00003 0.00181 -0.03131 -0.00211 154 3PX 0.00000 0.00000 -0.00051 0.00572 -0.00525 155 3PY 0.00000 0.00013 -0.00335 0.03575 0.01852 156 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00001 0.00032 0.00002 158 4YY 0.00000 0.00000 -0.00053 0.00704 0.00608 159 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00004 160 4XY 0.00000 0.00000 -0.00034 0.00332 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2PY 0.51115 122 2PZ 0.00000 0.49294 123 3S 0.00000 0.00000 0.56336 124 3PX 0.00000 0.00000 0.00000 0.09066 125 3PY 0.03933 0.00000 0.00000 0.00000 0.06892 126 3PZ 0.00000 0.13520 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00066 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.01454 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.01059 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S -0.00051 0.00000 0.00213 0.00000 0.00143 134 2S 0.01170 0.00000 -0.03058 -0.00133 -0.02206 135 2PX 0.02282 0.00000 0.00409 0.00679 0.01387 136 2PY 0.04891 0.00000 0.02810 0.00584 -0.00009 137 2PZ 0.00000 0.01465 0.00000 0.00000 0.00000 138 3S -0.00893 0.00000 -0.12863 -0.00314 -0.06125 139 3PX 0.01795 0.00000 -0.00148 0.01521 0.01695 140 3PY 0.02258 0.00000 0.04018 0.00715 -0.00010 141 3PZ 0.00000 0.02809 0.00000 0.00000 0.00000 142 4XX 0.00176 0.00000 0.00143 -0.00061 0.00294 143 4YY 0.00393 0.00000 0.00839 0.00113 0.00024 144 4ZZ -0.00058 0.00000 -0.00091 0.00021 -0.00001 145 4XY 0.00518 0.00000 0.00142 0.00057 0.00017 146 4XZ 0.00000 0.00127 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00417 0.00000 0.00000 0.00000 148 16 O 1S -0.00051 0.00000 0.00213 0.00000 0.00143 149 2S 0.01170 0.00000 -0.03058 -0.00133 -0.02206 150 2PX 0.02282 0.00000 0.00409 0.00679 0.01387 151 2PY 0.04891 0.00000 0.02810 0.00584 -0.00009 152 2PZ 0.00000 0.01465 0.00000 0.00000 0.00000 153 3S -0.00893 0.00000 -0.12863 -0.00314 -0.06125 154 3PX 0.01795 0.00000 -0.00148 0.01521 0.01695 155 3PY 0.02258 0.00000 0.04018 0.00715 -0.00010 156 3PZ 0.00000 0.02809 0.00000 0.00000 0.00000 157 4XX 0.00176 0.00000 0.00143 -0.00061 0.00294 158 4YY 0.00393 0.00000 0.00839 0.00113 0.00024 159 4ZZ -0.00058 0.00000 -0.00091 0.00021 -0.00001 160 4XY 0.00518 0.00000 0.00142 0.00057 0.00017 161 4XZ 0.00000 0.00127 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00417 0.00000 0.00000 0.00000 126 127 128 129 130 126 3PZ 0.13790 127 4XX 0.00000 0.00536 128 4YY 0.00000 -0.00167 0.00667 129 4ZZ 0.00000 0.00025 -0.00014 0.00116 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00547 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 O 1S 0.00000 0.00003 -0.00045 0.00000 -0.00037 134 2S 0.00000 -0.00062 0.00567 -0.00032 0.00393 135 2PX 0.00000 0.00029 0.00854 -0.00021 -0.00045 136 2PY 0.00000 0.00083 -0.00305 -0.00044 0.00765 137 2PZ 0.02174 0.00000 0.00000 0.00000 0.00000 138 3S 0.00000 -0.00153 0.01018 -0.00063 0.00290 139 3PX 0.00000 -0.00292 0.00932 -0.00063 0.00190 140 3PY 0.00000 0.00158 -0.00244 -0.00115 0.00192 141 3PZ 0.03808 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 -0.00008 0.00021 0.00000 0.00001 143 4YY 0.00000 0.00000 -0.00024 -0.00017 0.00046 144 4ZZ 0.00000 0.00000 -0.00002 0.00003 -0.00004 145 4XY 0.00000 0.00001 0.00026 -0.00009 0.00000 146 4XZ 0.00069 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00229 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00003 -0.00045 0.00000 -0.00037 149 2S 0.00000 -0.00062 0.00567 -0.00032 0.00393 150 2PX 0.00000 0.00029 0.00854 -0.00021 -0.00045 151 2PY 0.00000 0.00083 -0.00305 -0.00044 0.00765 152 2PZ 0.02174 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 -0.00153 0.01018 -0.00063 0.00290 154 3PX 0.00000 -0.00292 0.00932 -0.00063 0.00190 155 3PY 0.00000 0.00158 -0.00244 -0.00115 0.00192 156 3PZ 0.03808 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 -0.00008 0.00021 0.00000 0.00001 158 4YY 0.00000 0.00000 -0.00024 -0.00017 0.00046 159 4ZZ 0.00000 0.00000 -0.00002 0.00003 -0.00004 160 4XY 0.00000 0.00001 0.00026 -0.00009 0.00000 161 4XZ 0.00069 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00229 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XZ 0.00152 132 4YZ 0.00000 0.00496 133 15 O 1S 0.00000 0.00000 2.08018 134 2S 0.00000 0.00000 -0.04355 0.52031 135 2PX 0.00000 0.00000 0.00000 0.00000 0.77860 136 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 2PZ 0.00094 0.00677 0.00000 0.00000 0.00000 138 3S 0.00000 0.00000 -0.04470 0.48918 0.00000 139 3PX 0.00000 0.00000 0.00000 0.00000 0.25573 140 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 3PZ 0.00093 0.00740 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.00036 -0.00610 0.00000 143 4YY 0.00000 0.00000 -0.00037 -0.00419 0.00000 144 4ZZ 0.00000 0.00000 -0.00042 -0.00421 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00027 0.00000 0.00000 0.00000 147 4YZ 0.00014 0.00048 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 152 2PZ 0.00094 0.00677 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 -0.00007 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00053 155 3PY 0.00000 0.00000 0.00007 -0.00173 0.00000 156 3PZ 0.00093 0.00740 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00027 0.00000 0.00000 0.00000 162 4YZ 0.00014 0.00048 0.00000 0.00000 0.00000 136 137 138 139 140 136 2PY 0.57730 137 2PZ 0.00000 0.63174 138 3S 0.00000 0.00000 0.88048 139 3PX 0.00000 0.00000 0.00000 0.34046 140 3PY 0.16512 0.00000 0.00000 0.00000 0.19642 141 3PZ 0.00000 0.21607 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.01137 0.00000 0.00000 143 4YY 0.00000 0.00000 -0.01605 0.00000 0.00000 144 4ZZ 0.00000 0.00000 -0.00470 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00007 149 2S -0.00003 0.00000 -0.00007 0.00000 -0.00173 150 2PX 0.00000 0.00000 0.00000 0.00053 0.00000 151 2PY -0.00025 0.00000 -0.00210 0.00000 -0.01036 152 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 153 3S -0.00210 0.00000 -0.00123 0.00000 -0.00990 154 3PX 0.00000 0.00000 0.00000 0.00446 0.00000 155 3PY -0.01036 0.00000 -0.00990 0.00000 -0.03662 156 3PZ 0.00000 -0.00263 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00014 0.00000 0.00012 158 4YY 0.00003 0.00000 -0.00056 0.00000 -0.00037 159 4ZZ 0.00000 0.00000 0.00005 0.00000 -0.00001 160 4XY 0.00000 0.00000 0.00000 0.00004 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 3PZ 0.29791 142 4XX 0.00000 0.00156 143 4YY 0.00000 -0.00013 0.00390 144 4ZZ 0.00000 0.00004 -0.00004 0.00036 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00183 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 152 2PZ -0.00263 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00014 -0.00056 0.00005 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 155 3PY 0.00000 0.00012 -0.00037 -0.00001 0.00000 156 3PZ -0.01678 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00009 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ -0.00017 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4XZ 0.00071 147 4YZ 0.00000 0.00182 148 16 O 1S 0.00000 0.00000 2.08018 149 2S 0.00000 0.00000 -0.04355 0.52031 150 2PX 0.00000 0.00000 0.00000 0.00000 0.77860 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 -0.04470 0.48918 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.25573 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00036 -0.00610 0.00000 158 4YY 0.00000 0.00000 -0.00037 -0.00419 0.00000 159 4ZZ 0.00000 0.00000 -0.00042 -0.00421 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 151 152 153 154 155 151 2PY 0.57730 152 2PZ 0.00000 0.63174 153 3S 0.00000 0.00000 0.88048 154 3PX 0.00000 0.00000 0.00000 0.34046 155 3PY 0.16512 0.00000 0.00000 0.00000 0.19642 156 3PZ 0.00000 0.21607 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.01137 0.00000 0.00000 158 4YY 0.00000 0.00000 -0.01605 0.00000 0.00000 159 4ZZ 0.00000 0.00000 -0.00470 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 3PZ 0.29791 157 4XX 0.00000 0.00156 158 4YY 0.00000 -0.00013 0.00390 159 4ZZ 0.00000 0.00004 -0.00004 0.00036 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00183 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 161 4XZ 0.00071 162 4YZ 0.00000 0.00182 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.70161 3 2PX 0.75549 4 2PY 0.73205 5 2PZ 0.61395 6 3S 0.51160 7 3PX 0.22342 8 3PY 0.18959 9 3PZ 0.46498 10 4XX 0.00399 11 4YY 0.00882 12 4ZZ -0.02455 13 4XY 0.01416 14 4XZ 0.00462 15 4YZ 0.00256 16 2 C 1S 1.99193 17 2S 0.71507 18 2PX 0.77244 19 2PY 0.76470 20 2PZ 0.54202 21 3S 0.52116 22 3PX 0.19508 23 3PY 0.24647 24 3PZ 0.39375 25 4XX 0.00312 26 4YY 0.00876 27 4ZZ -0.02481 28 4XY 0.01393 29 4XZ 0.00670 30 4YZ 0.00361 31 3 C 1S 1.99194 32 2S 0.72573 33 2PX 0.70324 34 2PY 0.79606 35 2PZ 0.55035 36 3S 0.37469 37 3PX 0.00718 38 3PY 0.08410 39 3PZ 0.34278 40 4XX 0.00824 41 4YY 0.00259 42 4ZZ -0.02629 43 4XY 0.01563 44 4XZ 0.01673 45 4YZ 0.00635 46 4 H 1S 0.52495 47 2S 0.29556 48 5 C 1S 1.99176 49 2S 0.71396 50 2PX 0.64005 51 2PY 0.79185 52 2PZ 0.66674 53 3S 0.41285 54 3PX 0.02080 55 3PY 0.03595 56 3PZ 0.43983 57 4XX 0.01114 58 4YY 0.00471 59 4ZZ -0.02350 60 4XY 0.01266 61 4XZ 0.00513 62 4YZ 0.00658 63 6 C 1S 1.99183 64 2S 0.70161 65 2PX 0.75549 66 2PY 0.73205 67 2PZ 0.61395 68 3S 0.51160 69 3PX 0.22342 70 3PY 0.18959 71 3PZ 0.46498 72 4XX 0.00399 73 4YY 0.00882 74 4ZZ -0.02455 75 4XY 0.01416 76 4XZ 0.00462 77 4YZ 0.00256 78 7 C 1S 1.99193 79 2S 0.71507 80 2PX 0.77244 81 2PY 0.76470 82 2PZ 0.54202 83 3S 0.52116 84 3PX 0.19508 85 3PY 0.24647 86 3PZ 0.39375 87 4XX 0.00312 88 4YY 0.00876 89 4ZZ -0.02481 90 4XY 0.01393 91 4XZ 0.00670 92 4YZ 0.00361 93 8 H 1S 0.53172 94 2S 0.33611 95 9 N 1S 1.99145 96 2S 0.75355 97 2PX 0.78614 98 2PY 0.79925 99 2PZ 1.00703 100 3S 0.87291 101 3PX 0.39306 102 3PY 0.42610 103 3PZ 0.77240 104 4XX 0.01026 105 4YY 0.02189 106 4ZZ -0.02654 107 4XY 0.01312 108 4XZ 0.00359 109 4YZ 0.00007 110 10 H 1S 0.50341 111 2S 0.15299 112 11 H 1S 0.50341 113 2S 0.15299 114 12 H 1S 0.53172 115 2S 0.33611 116 13 H 1S 0.52495 117 2S 0.29556 118 14 N 1S 1.99198 119 2S 0.81993 120 2PX 0.84828 121 2PY 0.80710 122 2PZ 0.73728 123 3S 0.61630 124 3PX 0.23532 125 3PY 0.04643 126 3PZ 0.41709 127 4XX 0.02028 128 4YY 0.03051 129 4ZZ -0.02642 130 4XY 0.04337 131 4XZ 0.01101 132 4YZ 0.03489 133 15 O 1S 1.99275 134 2S 0.92259 135 2PX 1.08428 136 2PY 0.86445 137 2PZ 0.88765 138 3S 1.07094 139 3PX 0.60385 140 3PY 0.41841 141 3PZ 0.55957 142 4XX -0.01056 143 4YY 0.00689 144 4ZZ -0.01064 145 4XY 0.01165 146 4XZ 0.00297 147 4YZ 0.00869 148 16 O 1S 1.99275 149 2S 0.92259 150 2PX 1.08428 151 2PY 0.86445 152 2PZ 0.88765 153 3S 1.07094 154 3PX 0.60385 155 3PY 0.41841 156 3PZ 0.55957 157 4XX -0.01056 158 4YY 0.00689 159 4ZZ -0.01064 160 4XY 0.01165 161 4XZ 0.00297 162 4YZ 0.00869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036755 0.496293 0.520563 -0.036729 -0.026369 -0.046018 2 C 0.496293 5.024129 -0.014854 0.343772 0.488806 -0.041009 3 C 0.520563 -0.014854 4.428733 0.003233 -0.034264 0.520563 4 H -0.036729 0.343772 0.003233 0.528903 -0.026292 0.000236 5 C -0.026369 0.488806 -0.034264 -0.026292 4.906699 -0.026369 6 C -0.046018 -0.041009 0.520563 0.000236 -0.026369 5.036755 7 C -0.041009 -0.089271 -0.014854 0.006146 0.488806 0.496294 8 H 0.351365 -0.034471 -0.043310 -0.005189 0.003156 0.005596 9 N -0.070474 0.005371 0.308083 -0.000089 0.000315 -0.070474 10 H -0.006697 -0.000123 -0.017267 -0.000008 0.000000 0.005053 11 H 0.005053 -0.000115 -0.017267 0.000003 0.000000 -0.006697 12 H 0.005596 0.000439 -0.043310 0.000014 0.003156 0.351365 13 H 0.000236 0.006146 0.003233 -0.000152 -0.026292 -0.036729 14 N 0.004292 -0.040201 0.000074 -0.012150 0.180523 0.004292 15 O -0.000027 0.007276 -0.000012 0.000169 -0.100679 0.001287 16 O 0.001287 0.001738 -0.000012 0.018641 -0.100679 -0.000027 7 8 9 10 11 12 1 C -0.041009 0.351365 -0.070474 -0.006697 0.005053 0.005596 2 C -0.089271 -0.034471 0.005371 -0.000123 -0.000115 0.000439 3 C -0.014854 -0.043310 0.308083 -0.017267 -0.017267 -0.043310 4 H 0.006146 -0.005189 -0.000089 -0.000008 0.000003 0.000014 5 C 0.488806 0.003156 0.000315 0.000000 0.000000 0.003156 6 C 0.496294 0.005596 -0.070474 0.005053 -0.006697 0.351365 7 C 5.024129 0.000439 0.005371 -0.000115 -0.000123 -0.034471 8 H 0.000439 0.592732 -0.008139 0.005985 -0.000113 -0.000164 9 N 0.005371 -0.008139 7.023813 0.319369 0.319369 -0.008139 10 H -0.000115 0.005985 0.319369 0.377825 -0.027511 -0.000113 11 H -0.000123 -0.000113 0.319369 -0.027511 0.377825 0.005985 12 H -0.034471 -0.000164 -0.008139 -0.000113 0.005985 0.592732 13 H 0.343772 0.000014 -0.000089 0.000003 -0.000008 -0.005189 14 N -0.040201 -0.000074 0.000000 0.000000 0.000000 -0.000074 15 O 0.001738 0.000001 0.000000 0.000000 0.000000 0.000001 16 O 0.007276 0.000001 0.000000 0.000000 0.000000 0.000001 13 14 15 16 1 C 0.000236 0.004292 -0.000027 0.001287 2 C 0.006146 -0.040201 0.007276 0.001738 3 C 0.003233 0.000074 -0.000012 -0.000012 4 H -0.000152 -0.012150 0.000169 0.018641 5 C -0.026292 0.180523 -0.100679 -0.100679 6 C -0.036729 0.004292 0.001287 -0.000027 7 C 0.343772 -0.040201 0.001738 0.007276 8 H 0.000014 -0.000074 0.000001 0.000001 9 N -0.000089 0.000000 0.000000 0.000000 10 H 0.000003 0.000000 0.000000 0.000000 11 H -0.000008 0.000000 0.000000 0.000000 12 H -0.005189 -0.000074 0.000001 0.000001 13 H 0.528903 -0.012150 0.018641 0.000169 14 N -0.012150 5.957116 0.295941 0.295940 15 O 0.018641 0.295941 8.293421 -0.104272 16 O 0.000169 0.295940 -0.104272 8.293421 Mulliken atomic charges: 1 1 C -0.194117 2 C -0.153928 3 C 0.400666 4 H 0.179492 5 C 0.269482 6 C -0.194117 7 C -0.153928 8 H 0.132172 9 N -0.824289 10 H 0.343598 11 H 0.343598 12 H 0.132172 13 H 0.179491 14 N 0.366672 15 O -0.413483 16 O -0.413483 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.061944 2 C 0.025564 3 C 0.400666 4 H 0.000000 5 C 0.269482 6 C -0.061944 7 C 0.025563 8 H 0.000000 9 N -0.137092 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.366672 15 O -0.413483 16 O -0.413483 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.252234 2 C 0.196064 3 C 0.752411 4 H 0.087658 5 C -0.430130 6 C -0.252234 7 C 0.196065 8 H 0.018649 9 N -0.861048 10 H 0.232546 11 H 0.232546 12 H 0.018649 13 H 0.087658 14 N 1.363832 15 O -0.695216 16 O -0.695216 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.233585 2 C 0.283722 3 C 0.752411 4 H 0.000000 5 C -0.430130 6 C -0.233585 7 C 0.283723 8 H 0.000000 9 N -0.395957 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.363832 15 O -0.695216 16 O -0.695216 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1557.4487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6069 Y= 0.0000 Z= 0.0065 Tot= 7.6069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2875 YY= -52.1226 ZZ= -58.6893 XY= 0.0000 XZ= -0.0253 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4123 YY= 2.5772 ZZ= -3.9895 XY= 0.0000 XZ= -0.0253 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -104.8729 YYY= 0.0000 ZZZ= 0.0085 XYY= -15.4982 XXY= 0.0000 XXZ= 0.1061 XZZ= 12.7670 YZZ= 0.0000 YYZ= 0.0028 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1279.7618 YYYY= -358.6391 ZZZZ= -54.5977 XXXY= 0.0000 XXXZ= -0.5013 YYYX= 0.0001 YYYZ= 0.0032 ZZZX= -0.0930 ZZZY= 0.0042 XXYY= -290.4431 XXZZ= -264.4355 YYZZ= -78.7426 XXYZ= -0.0003 YYXZ= -0.0395 ZZXY= 0.0000 N-N= 4.948236434996D+02 E-N=-2.137364114968D+03 KE= 4.876314512023D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16009 29.02986 2 (A)--O -19.16007 29.03092 3 (A)--O -14.55304 21.96517 4 (A)--O -14.37420 21.95552 5 (A)--O -10.26195 15.88353 6 (A)--O -10.23246 15.87974 7 (A)--O -10.21253 15.87930 8 (A)--O -10.21252 15.88031 9 (A)--O -10.20589 15.87997 10 (A)--O -10.20588 15.88081 11 (A)--O -1.20239 2.50060 12 (A)--O -1.02877 2.81367 13 (A)--O -0.95010 1.82851 14 (A)--O -0.87055 1.63532 15 (A)--O -0.78524 1.86104 16 (A)--O -0.76808 1.61300 17 (A)--O -0.68676 1.98118 18 (A)--O -0.63869 1.42717 19 (A)--O -0.59475 1.85444 20 (A)--O -0.55423 1.45673 21 (A)--O -0.54817 1.42810 22 (A)--O -0.52853 2.23198 23 (A)--O -0.51237 1.72583 24 (A)--O -0.49111 2.38691 25 (A)--O -0.46132 1.31258 26 (A)--O -0.45005 1.70059 27 (A)--O -0.44182 1.23228 28 (A)--O -0.41624 1.65048 29 (A)--O -0.40601 1.09477 30 (A)--O -0.36390 1.42066 31 (A)--O -0.33375 1.32688 32 (A)--O -0.29112 2.34528 33 (A)--O -0.29022 2.39257 34 (A)--O -0.27159 2.59170 35 (A)--O -0.27098 1.21220 36 (A)--O -0.22454 1.52612 37 (A)--V -0.06856 2.31108 38 (A)--V -0.01723 1.36408 39 (A)--V 0.02577 1.97383 40 (A)--V 0.05469 1.13677 41 (A)--V 0.09087 1.24459 42 (A)--V 0.09788 1.00277 43 (A)--V 0.15201 1.07959 44 (A)--V 0.15729 1.86451 45 (A)--V 0.15849 1.38778 46 (A)--V 0.18890 1.32253 47 (A)--V 0.20571 2.51967 48 (A)--V 0.23710 2.01646 49 (A)--V 0.27813 2.27889 50 (A)--V 0.28554 3.15347 51 (A)--V 0.31451 1.73422 52 (A)--V 0.32978 1.92495 53 (A)--V 0.34697 2.16960 54 (A)--V 0.38588 2.39094 55 (A)--V 0.48752 2.22192 56 (A)--V 0.49423 2.40021 57 (A)--V 0.50290 2.00903 58 (A)--V 0.51901 1.71517 59 (A)--V 0.54857 2.51359 60 (A)--V 0.55841 2.16481 61 (A)--V 0.56589 2.35361 62 (A)--V 0.57094 2.21768 63 (A)--V 0.57975 2.03433 64 (A)--V 0.58558 2.48122 65 (A)--V 0.60718 1.90412 66 (A)--V 0.64201 2.66875 67 (A)--V 0.64214 2.24524 68 (A)--V 0.65467 2.36416 69 (A)--V 0.65729 2.47281 70 (A)--V 0.72051 2.53587 71 (A)--V 0.72894 2.55201 72 (A)--V 0.74399 2.38707 73 (A)--V 0.78059 2.75262 74 (A)--V 0.79760 2.45588 75 (A)--V 0.80479 2.58402 76 (A)--V 0.82378 2.83322 77 (A)--V 0.82644 2.72227 78 (A)--V 0.85160 2.52767 79 (A)--V 0.85618 3.12289 80 (A)--V 0.86952 2.81971 81 (A)--V 0.88993 2.72761 82 (A)--V 0.94738 2.64706 83 (A)--V 0.95138 2.52837 84 (A)--V 0.96445 3.42687 85 (A)--V 0.97216 2.59562 86 (A)--V 0.99683 2.38828 87 (A)--V 0.99906 2.77616 88 (A)--V 1.01733 3.20088 89 (A)--V 1.08097 2.59637 90 (A)--V 1.08753 2.37300 91 (A)--V 1.13555 2.75930 92 (A)--V 1.15121 2.34202 93 (A)--V 1.20454 3.00181 94 (A)--V 1.22253 2.38938 95 (A)--V 1.23373 2.51784 96 (A)--V 1.28479 2.45825 97 (A)--V 1.32716 2.53670 98 (A)--V 1.35409 2.78362 99 (A)--V 1.39830 2.64471 100 (A)--V 1.41035 2.55692 101 (A)--V 1.41688 2.58111 102 (A)--V 1.43218 2.62705 103 (A)--V 1.43918 2.59116 104 (A)--V 1.45400 2.69082 105 (A)--V 1.48899 2.69371 106 (A)--V 1.55062 2.85862 107 (A)--V 1.59816 2.86098 108 (A)--V 1.63570 2.82922 109 (A)--V 1.70956 3.17046 110 (A)--V 1.72971 2.80462 111 (A)--V 1.74381 3.22707 112 (A)--V 1.77078 3.18169 113 (A)--V 1.77481 3.09829 114 (A)--V 1.82586 2.84839 115 (A)--V 1.83957 3.24998 116 (A)--V 1.84034 3.14737 117 (A)--V 1.89094 3.06584 118 (A)--V 1.92381 3.38864 119 (A)--V 1.96136 3.49162 120 (A)--V 1.96440 3.19321 121 (A)--V 1.97994 3.56568 122 (A)--V 1.98678 3.19659 123 (A)--V 2.04285 3.63506 124 (A)--V 2.06885 3.49197 125 (A)--V 2.11288 3.69152 126 (A)--V 2.12964 3.34438 127 (A)--V 2.14867 3.62493 128 (A)--V 2.16019 3.51539 129 (A)--V 2.22020 3.46726 130 (A)--V 2.23228 3.68434 131 (A)--V 2.26231 3.54702 132 (A)--V 2.29591 3.56650 133 (A)--V 2.34645 3.97974 134 (A)--V 2.39209 3.93023 135 (A)--V 2.42849 3.71691 136 (A)--V 2.48115 4.14086 137 (A)--V 2.51277 4.08439 138 (A)--V 2.54032 3.82369 139 (A)--V 2.58920 3.86740 140 (A)--V 2.61219 4.42620 141 (A)--V 2.70057 4.40166 142 (A)--V 2.71667 4.38821 143 (A)--V 2.71794 4.01495 144 (A)--V 2.75944 4.56650 145 (A)--V 2.83438 4.55905 146 (A)--V 2.86906 4.64905 147 (A)--V 2.90516 5.30763 148 (A)--V 2.92460 4.86513 149 (A)--V 3.02966 4.86574 150 (A)--V 3.07318 4.85824 151 (A)--V 3.20925 5.17051 152 (A)--V 3.41728 5.27745 153 (A)--V 3.73558 10.09964 154 (A)--V 3.80310 10.12220 155 (A)--V 3.93934 10.24103 156 (A)--V 3.98480 10.50168 157 (A)--V 4.07198 10.18671 158 (A)--V 4.10142 10.19613 159 (A)--V 4.14492 10.20050 160 (A)--V 4.30897 10.18313 161 (A)--V 4.39707 10.15197 162 (A)--V 4.71203 10.45855 Total kinetic energy from orbitals= 4.876314512023D+02 Exact polarizability: 140.388 0.000 89.333 0.011 -0.001 28.970 Approx polarizability: 239.115 0.000 172.713 0.034 -0.003 44.427 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106643 -0.000058112 -0.000001757 2 6 -0.000226571 0.000166102 0.000003923 3 6 0.000288701 -0.000001564 0.000016512 4 1 -0.000007341 0.000071592 0.000000376 5 6 0.000392172 -0.000002324 0.000025058 6 6 -0.000105707 0.000059369 -0.000001931 7 6 -0.000228397 -0.000163443 0.000003701 8 1 -0.000003479 0.000060719 -0.000000191 9 7 -0.000025916 -0.000000951 -0.000041609 10 1 -0.000013660 -0.000001711 0.000013706 11 1 -0.000014121 0.000002825 0.000014413 12 1 -0.000004162 -0.000060681 -0.000000474 13 1 -0.000008086 -0.000071411 0.000000545 14 7 -0.000191535 0.000001458 -0.000113229 15 8 0.000125528 -0.000264932 0.000040558 16 8 0.000129220 0.000263064 0.000040400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392172 RMS 0.000118226 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000107( 1) -0.000058( 17) -0.000002( 33) 2 C -0.000227( 2) 0.000166( 18) 0.000004( 34) 3 C 0.000289( 3) -0.000002( 19) 0.000017( 35) 4 H -0.000007( 4) 0.000072( 20) 0.000000( 36) 5 C 0.000392( 5) -0.000002( 21) 0.000025( 37) 6 C -0.000106( 6) 0.000059( 22) -0.000002( 38) 7 C -0.000228( 7) -0.000163( 23) 0.000004( 39) 8 H -0.000003( 8) 0.000061( 24) 0.000000( 40) 9 N -0.000026( 9) -0.000001( 25) -0.000042( 41) 10 H -0.000014( 10) -0.000002( 26) 0.000014( 42) 11 H -0.000014( 11) 0.000003( 27) 0.000014( 43) 12 H -0.000004( 12) -0.000061( 28) 0.000000( 44) 13 H -0.000008( 13) -0.000071( 29) 0.000001( 45) 14 N -0.000192( 14) 0.000001( 30) -0.000113( 46) 15 O 0.000126( 15) -0.000265( 31) 0.000041( 47) 16 O 0.000129( 16) 0.000263( 32) 0.000040( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000392172 RMS 0.000118226 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.8236434996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 494.8236434996 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) = -492.114022617 A.U. after 11 cycles Convg = 0.5058D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 9.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 87.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16289 -19.16288 -14.55570 -14.36864 -10.25913 Alpha occ. eigenvalues -- -10.23170 -10.21137 -10.21136 -10.20331 -10.20331 Alpha occ. eigenvalues -- -1.20538 -1.03183 -0.94500 -0.86913 -0.78411 Alpha occ. eigenvalues -- -0.76614 -0.68537 -0.63629 -0.59310 -0.55311 Alpha occ. eigenvalues -- -0.54330 -0.52869 -0.51522 -0.49367 -0.45926 Alpha occ. eigenvalues -- -0.44829 -0.43980 -0.41443 -0.40281 -0.36200 Alpha occ. eigenvalues -- -0.33113 -0.29470 -0.29350 -0.27502 -0.26935 Alpha occ. eigenvalues -- -0.22147 Alpha virt. eigenvalues -- -0.07015 -0.01530 0.02687 0.06369 0.09348 Alpha virt. eigenvalues -- 0.10516 0.15692 0.15903 0.16031 0.19025 Alpha virt. eigenvalues -- 0.20571 0.23951 0.27830 0.28268 0.31718 Alpha virt. eigenvalues -- 0.33371 0.34922 0.38613 0.48869 0.49449 Alpha virt. eigenvalues -- 0.50479 0.52080 0.55038 0.56139 0.56849 Alpha virt. eigenvalues -- 0.57277 0.58165 0.58656 0.60929 0.64298 Alpha virt. eigenvalues -- 0.64400 0.65660 0.66372 0.71753 0.73411 Alpha virt. eigenvalues -- 0.74473 0.77629 0.79740 0.80632 0.82372 Alpha virt. eigenvalues -- 0.82700 0.85185 0.86312 0.87486 0.89316 Alpha virt. eigenvalues -- 0.94746 0.95148 0.96013 0.97443 0.99675 Alpha virt. eigenvalues -- 1.00084 1.01320 1.07966 1.08665 1.13798 Alpha virt. eigenvalues -- 1.15303 1.20353 1.22430 1.23471 1.28392 Alpha virt. eigenvalues -- 1.33029 1.35286 1.39671 1.41308 1.41763 Alpha virt. eigenvalues -- 1.43404 1.43970 1.45475 1.49062 1.55116 Alpha virt. eigenvalues -- 1.60089 1.64120 1.70797 1.72772 1.74329 Alpha virt. eigenvalues -- 1.77109 1.77665 1.82190 1.83855 1.84238 Alpha virt. eigenvalues -- 1.89156 1.92565 1.96162 1.96288 1.98161 Alpha virt. eigenvalues -- 1.98773 2.04469 2.06985 2.11300 2.13149 Alpha virt. eigenvalues -- 2.14721 2.16013 2.21943 2.23627 2.26401 Alpha virt. eigenvalues -- 2.29777 2.35057 2.39226 2.43170 2.48126 Alpha virt. eigenvalues -- 2.51630 2.53856 2.58959 2.61375 2.70124 Alpha virt. eigenvalues -- 2.71633 2.71855 2.76013 2.83628 2.87114 Alpha virt. eigenvalues -- 2.90128 2.92243 3.03186 3.07062 3.20960 Alpha virt. eigenvalues -- 3.41880 3.73203 3.80876 3.93733 3.98067 Alpha virt. eigenvalues -- 4.07411 4.10330 4.14638 4.31084 4.39882 Alpha virt. eigenvalues -- 4.71377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033661 0.499124 0.518445 -0.036707 -0.026090 -0.046424 2 C 0.499124 5.023841 -0.014718 0.344093 0.487445 -0.040845 3 C 0.518445 -0.014718 4.423916 0.003255 -0.034212 0.518445 4 H -0.036707 0.344093 0.003255 0.533979 -0.027386 0.000233 5 C -0.026090 0.487445 -0.034212 -0.027386 4.907695 -0.026090 6 C -0.046424 -0.040845 0.518445 0.000233 -0.026090 5.033661 7 C -0.040845 -0.089086 -0.014718 0.006136 0.487445 0.499124 8 H 0.352102 -0.034602 -0.041913 -0.005193 0.003156 0.005568 9 N -0.070110 0.005311 0.314407 -0.000090 0.000332 -0.070110 10 H -0.006515 -0.000106 -0.017609 -0.000007 -0.000001 0.004942 11 H 0.004942 -0.000114 -0.017609 0.000003 -0.000001 -0.006515 12 H 0.005568 0.000439 -0.041913 0.000014 0.003156 0.352102 13 H 0.000233 0.006136 0.003255 -0.000154 -0.027386 -0.036707 14 N 0.004241 -0.040541 0.000071 -0.012228 0.185573 0.004241 15 O -0.000027 0.007277 -0.000011 0.000166 -0.100895 0.001266 16 O 0.001266 0.001339 -0.000011 0.018452 -0.100895 -0.000027 7 8 9 10 11 12 1 C -0.040845 0.352102 -0.070110 -0.006515 0.004942 0.005568 2 C -0.089086 -0.034602 0.005311 -0.000106 -0.000114 0.000439 3 C -0.014718 -0.041913 0.314407 -0.017609 -0.017609 -0.041913 4 H 0.006136 -0.005193 -0.000090 -0.000007 0.000003 0.000014 5 C 0.487445 0.003156 0.000332 -0.000001 -0.000001 0.003156 6 C 0.499124 0.005568 -0.070110 0.004942 -0.006515 0.352102 7 C 5.023841 0.000439 0.005311 -0.000114 -0.000106 -0.034602 8 H 0.000439 0.585315 -0.007946 0.005767 -0.000109 -0.000161 9 N 0.005311 -0.007946 7.011311 0.319737 0.319737 -0.007946 10 H -0.000114 0.005767 0.319737 0.370857 -0.026416 -0.000109 11 H -0.000106 -0.000109 0.319737 -0.026416 0.370857 0.005767 12 H -0.034602 -0.000161 -0.007946 -0.000109 0.005767 0.585315 13 H 0.344093 0.000014 -0.000090 0.000003 -0.000007 -0.005193 14 N -0.040542 -0.000074 0.000000 0.000000 0.000000 -0.000074 15 O 0.001339 0.000001 0.000000 0.000000 0.000000 0.000000 16 O 0.007277 0.000000 0.000000 0.000000 0.000000 0.000001 13 14 15 16 1 C 0.000233 0.004241 -0.000027 0.001266 2 C 0.006136 -0.040541 0.007277 0.001339 3 C 0.003255 0.000071 -0.000011 -0.000011 4 H -0.000154 -0.012228 0.000166 0.018452 5 C -0.027386 0.185573 -0.100895 -0.100895 6 C -0.036707 0.004241 0.001266 -0.000027 7 C 0.344093 -0.040542 0.001339 0.007277 8 H 0.000014 -0.000074 0.000001 0.000000 9 N -0.000090 0.000000 0.000000 0.000000 10 H 0.000003 0.000000 0.000000 0.000000 11 H -0.000007 0.000000 0.000000 0.000000 12 H -0.005193 -0.000074 0.000000 0.000001 13 H 0.533980 -0.012228 0.018452 0.000166 14 N -0.012228 5.952053 0.297032 0.297032 15 O 0.018452 0.297032 8.301677 -0.104155 16 O 0.000166 0.297032 -0.104155 8.301676 Mulliken atomic charges: 1 1 C -0.192863 2 C -0.154993 3 C 0.400921 4 H 0.175435 5 C 0.268155 6 C -0.192863 7 C -0.154993 8 H 0.137637 9 N -0.819852 10 H 0.349572 11 H 0.349572 12 H 0.137637 13 H 0.175435 14 N 0.365443 15 O -0.422121 16 O -0.422120 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055226 2 C 0.020442 3 C 0.400921 4 H 0.000000 5 C 0.268155 6 C -0.055226 7 C 0.020442 8 H 0.000000 9 N -0.120709 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.365443 15 O -0.422121 16 O -0.422120 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.260315 2 C 0.207790 3 C 0.765836 4 H 0.084000 5 C -0.460996 6 C -0.260316 7 C 0.207791 8 H 0.023272 9 N -0.865933 10 H 0.240700 11 H 0.240700 12 H 0.023272 13 H 0.084000 14 N 1.401624 15 O -0.715713 16 O -0.715712 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.237043 2 C 0.291790 3 C 0.765836 4 H 0.000000 5 C -0.460996 6 C -0.237043 7 C 0.291791 8 H 0.000000 9 N -0.384533 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.401624 15 O -0.715713 16 O -0.715712 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1557.0399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.2883 Y= 0.0000 Z= 0.0065 Tot= 8.2883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7153 YY= -52.1565 ZZ= -58.6777 XY= 0.0000 XZ= -0.0252 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8012 YY= 2.3600 ZZ= -4.1612 XY= 0.0000 XZ= -0.0252 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -112.7177 YYY= 0.0000 ZZZ= 0.0083 XYY= -16.6408 XXY= -0.0001 XXZ= 0.1056 XZZ= 12.3997 YZZ= 0.0000 YYZ= 0.0028 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.8510 YYYY= -358.5357 ZZZZ= -54.5712 XXXY= -0.0001 XXXZ= -0.5003 YYYX= 0.0000 YYYZ= 0.0032 ZZZX= -0.0928 ZZZY= 0.0042 XXYY= -289.9791 XXZZ= -264.0116 YYZZ= -78.7578 XXYZ= -0.0003 YYXZ= -0.0398 ZZXY= 0.0000 N-N= 4.948236434996D+02 E-N=-2.137430998634D+03 KE= 4.876325732732D+02 Exact polarizability: 143.359 0.000 89.053 0.012 -0.001 28.966 Approx polarizability: 248.502 0.000 171.303 0.037 -0.003 44.424 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065180 -0.001110937 -0.000001901 2 6 -0.001284362 -0.000372114 0.000003961 3 6 -0.003425879 0.000000081 0.000014466 4 1 -0.000181518 0.000019093 0.000000404 5 6 0.002553630 -0.000000068 0.000025468 6 6 0.001065423 0.001110983 -0.000002150 7 6 -0.001284312 0.000372163 0.000003706 8 1 0.000027026 0.000200900 -0.000000249 9 7 0.003364307 -0.000001103 -0.000032713 10 1 -0.000432527 -0.000176576 0.000010537 11 1 -0.000433016 0.000177534 0.000011264 12 1 0.000027037 -0.000200897 -0.000000528 13 1 -0.000181432 -0.000018974 0.000000580 14 7 -0.004970158 0.000000133 -0.000113478 15 8 0.002044999 0.000656247 0.000040363 16 8 0.002045602 -0.000656465 0.000040268 ------------------------------------------------------------------- Cartesian Forces: Max 0.004970158 RMS 0.001228358 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.8236434996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 494.8236434996 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) = -492.102708104 A.U. after 11 cycles Convg = 0.5562D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 85.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15711 -19.15710 -14.55020 -14.37999 -10.26485 Alpha occ. eigenvalues -- -10.23325 -10.21370 -10.21369 -10.20854 -10.20853 Alpha occ. eigenvalues -- -1.19924 -1.02555 -0.95538 -0.87204 -0.78639 Alpha occ. eigenvalues -- -0.77009 -0.68819 -0.64119 -0.59651 -0.55592 Alpha occ. eigenvalues -- -0.55326 -0.52766 -0.50940 -0.48864 -0.46341 Alpha occ. eigenvalues -- -0.45153 -0.44388 -0.41802 -0.40938 -0.36579 Alpha occ. eigenvalues -- -0.33642 -0.28758 -0.28679 -0.27248 -0.26802 Alpha occ. eigenvalues -- -0.22764 Alpha virt. eigenvalues -- -0.06696 -0.01920 0.02475 0.04541 0.08813 Alpha virt. eigenvalues -- 0.09014 0.14701 0.15556 0.15687 0.18786 Alpha virt. eigenvalues -- 0.20564 0.23463 0.27791 0.28848 0.31179 Alpha virt. eigenvalues -- 0.32582 0.34480 0.38568 0.48634 0.49370 Alpha virt. eigenvalues -- 0.50089 0.51730 0.54673 0.55505 0.56350 Alpha virt. eigenvalues -- 0.56905 0.57776 0.58474 0.60503 0.64031 Alpha virt. eigenvalues -- 0.64116 0.65079 0.65261 0.72356 0.72363 Alpha virt. eigenvalues -- 0.74325 0.78483 0.79809 0.80312 0.82018 Alpha virt. eigenvalues -- 0.82897 0.84924 0.85169 0.86381 0.88696 Alpha virt. eigenvalues -- 0.94732 0.95155 0.96891 0.96983 0.99295 Alpha virt. eigenvalues -- 1.00119 1.02158 1.08242 1.08844 1.13294 Alpha virt. eigenvalues -- 1.14939 1.20581 1.22070 1.23280 1.28551 Alpha virt. eigenvalues -- 1.32415 1.35535 1.39976 1.40757 1.41606 Alpha virt. eigenvalues -- 1.43027 1.43866 1.45341 1.48737 1.55021 Alpha virt. eigenvalues -- 1.59536 1.63004 1.71108 1.73175 1.74437 Alpha virt. eigenvalues -- 1.77058 1.77292 1.82997 1.83667 1.84228 Alpha virt. eigenvalues -- 1.89020 1.92193 1.95981 1.96731 1.97827 Alpha virt. eigenvalues -- 1.98597 2.04094 2.06765 2.11291 2.12775 Alpha virt. eigenvalues -- 2.14894 2.16153 2.22101 2.22833 2.26057 Alpha virt. eigenvalues -- 2.29401 2.34223 2.39188 2.42518 2.48108 Alpha virt. eigenvalues -- 2.50918 2.54224 2.58876 2.61063 2.69983 Alpha virt. eigenvalues -- 2.71477 2.71971 2.75877 2.83243 2.86689 Alpha virt. eigenvalues -- 2.90916 2.92696 3.02740 3.07586 3.20896 Alpha virt. eigenvalues -- 3.41575 3.73921 3.79727 3.94153 3.98906 Alpha virt. eigenvalues -- 4.06979 4.09948 4.14344 4.30707 4.39527 Alpha virt. eigenvalues -- 4.71026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039999 0.493373 0.522555 -0.036740 -0.026656 -0.045654 2 C 0.493373 5.024730 -0.015018 0.343421 0.489967 -0.041146 3 C 0.522555 -0.015018 4.434311 0.003212 -0.034312 0.522555 4 H -0.036740 0.343421 0.003212 0.523841 -0.025220 0.000239 5 C -0.026656 0.489967 -0.034312 -0.025220 4.906035 -0.026656 6 C -0.045654 -0.041146 0.522555 0.000239 -0.026656 5.039999 7 C -0.041146 -0.089489 -0.015018 0.006156 0.489967 0.493373 8 H 0.350566 -0.034315 -0.044753 -0.005185 0.003154 0.005624 9 N -0.070807 0.005430 0.301492 -0.000089 0.000298 -0.070807 10 H -0.006880 -0.000141 -0.016900 -0.000008 0.000000 0.005166 11 H 0.005166 -0.000115 -0.016900 0.000003 0.000000 -0.006880 12 H 0.005624 0.000439 -0.044753 0.000014 0.003154 0.350566 13 H 0.000239 0.006156 0.003212 -0.000149 -0.025220 -0.036740 14 N 0.004343 -0.039852 0.000078 -0.012069 0.175555 0.004343 15 O -0.000027 0.007278 -0.000012 0.000172 -0.100503 0.001309 16 O 0.001309 0.002149 -0.000012 0.018841 -0.100503 -0.000027 7 8 9 10 11 12 1 C -0.041146 0.350566 -0.070807 -0.006880 0.005166 0.005624 2 C -0.089489 -0.034315 0.005430 -0.000141 -0.000115 0.000439 3 C -0.015018 -0.044753 0.301492 -0.016900 -0.016900 -0.044753 4 H 0.006156 -0.005185 -0.000089 -0.000008 0.000003 0.000014 5 C 0.489967 0.003154 0.000298 0.000000 0.000000 0.003154 6 C 0.493373 0.005624 -0.070807 0.005166 -0.006880 0.350566 7 C 5.024730 0.000439 0.005430 -0.000115 -0.000141 -0.034315 8 H 0.000439 0.600233 -0.008336 0.006213 -0.000117 -0.000167 9 N 0.005430 -0.008336 7.036443 0.318874 0.318874 -0.008336 10 H -0.000115 0.006213 0.318874 0.384895 -0.028630 -0.000117 11 H -0.000141 -0.000117 0.318874 -0.028630 0.384895 0.006213 12 H -0.034315 -0.000167 -0.008336 -0.000117 0.006213 0.600233 13 H 0.343422 0.000014 -0.000089 0.000003 -0.000008 -0.005185 14 N -0.039852 -0.000075 0.000000 0.000000 0.000000 -0.000075 15 O 0.002149 0.000001 0.000000 0.000000 0.000000 0.000001 16 O 0.007278 0.000001 0.000000 0.000000 0.000000 0.000001 13 14 15 16 1 C 0.000239 0.004343 -0.000027 0.001309 2 C 0.006156 -0.039852 0.007278 0.002149 3 C 0.003212 0.000078 -0.000012 -0.000012 4 H -0.000149 -0.012069 0.000172 0.018841 5 C -0.025220 0.175555 -0.100503 -0.100503 6 C -0.036740 0.004343 0.001309 -0.000027 7 C 0.343422 -0.039852 0.002149 0.007278 8 H 0.000014 -0.000075 0.000001 0.000001 9 N -0.000089 0.000000 0.000000 0.000000 10 H 0.000003 0.000000 0.000000 0.000000 11 H -0.000008 0.000000 0.000000 0.000000 12 H -0.005185 -0.000075 0.000001 0.000001 13 H 0.523841 -0.012069 0.018841 0.000172 14 N -0.012069 5.962435 0.294743 0.294743 15 O 0.018841 0.294743 8.285497 -0.104389 16 O 0.000172 0.294743 -0.104389 8.285496 Mulliken atomic charges: 1 1 C -0.195263 2 C -0.152867 3 C 0.400265 4 H 0.183560 5 C 0.270937 6 C -0.195263 7 C -0.152867 8 H 0.126703 9 N -0.828380 10 H 0.337640 11 H 0.337640 12 H 0.126703 13 H 0.183560 14 N 0.367752 15 O -0.405060 16 O -0.405059 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068560 2 C 0.030693 3 C 0.400265 4 H 0.000000 5 C 0.270937 6 C -0.068560 7 C 0.030693 8 H 0.000000 9 N -0.153100 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.367752 15 O -0.405060 16 O -0.405059 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.243742 2 C 0.184071 3 C 0.737977 4 H 0.091365 5 C -0.398915 6 C -0.243742 7 C 0.184071 8 H 0.014022 9 N -0.855235 10 H 0.224489 11 H 0.224489 12 H 0.014022 13 H 0.091364 14 N 1.326675 15 O -0.675456 16 O -0.675456 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.229720 2 C 0.275435 3 C 0.737977 4 H 0.000000 5 C -0.398915 6 C -0.229720 7 C 0.275436 8 H 0.000000 9 N -0.406256 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.326675 15 O -0.675456 16 O -0.675456 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1557.8585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9393 Y= 0.0000 Z= 0.0066 Tot= 6.9393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8583 YY= -52.0915 ZZ= -58.7007 XY= 0.0000 XZ= -0.0254 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0252 YY= 2.7920 ZZ= -3.8172 XY= 0.0000 XZ= -0.0254 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97.1677 YYY= 0.0000 ZZZ= 0.0086 XYY= -14.3686 XXY= 0.0000 XXZ= 0.1066 XZZ= 13.1261 YZZ= 0.0000 YYZ= 0.0028 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1292.5719 YYYY= -358.7538 ZZZZ= -54.6236 XXXY= -0.0001 XXXZ= -0.5021 YYYX= 0.0000 YYYZ= 0.0032 ZZZX= -0.0931 ZZZY= 0.0042 XXYY= -290.9418 XXZZ= -264.8575 YYZZ= -78.7294 XXYZ= -0.0003 YYXZ= -0.0393 ZZXY= 0.0000 N-N= 4.948236434996D+02 E-N=-2.137298476540D+03 KE= 4.876305619010D+02 Exact polarizability: 137.636 0.000 89.602 0.010 -0.001 28.974 Approx polarizability: 230.806 0.000 174.078 0.032 -0.003 44.429 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001233849 0.000958912 -0.000001622 2 6 0.000763295 0.000661718 0.000003875 3 6 0.003948635 0.000000083 0.000018555 4 1 0.000174990 0.000122414 0.000000352 5 6 -0.001609777 -0.000000067 0.000024637 6 6 -0.001233604 -0.000958870 -0.000001725 7 6 0.000763349 -0.000661669 0.000003684 8 1 -0.000045461 -0.000088513 -0.000000131 9 7 -0.003380242 -0.000001099 -0.000050518 10 1 0.000376500 0.000146342 0.000016901 11 1 0.000376012 -0.000145387 0.000017586 12 1 -0.000045450 0.000088515 -0.000000418 13 1 0.000175072 -0.000122299 0.000000514 14 7 0.004392888 0.000000167 -0.000112885 15 8 -0.001711488 -0.001073402 0.000040704 16 8 -0.001710868 0.001073156 0.000040492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392888 RMS 0.001158732 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.8236434996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 494.8236435154 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) = -492.108274168 A.U. after 10 cycles Convg = 0.4700D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16022 -19.15997 -14.55305 -14.37421 -10.26196 Alpha occ. eigenvalues -- -10.23247 -10.21385 -10.21122 -10.20727 -10.20452 Alpha occ. eigenvalues -- -1.20240 -1.02878 -0.95010 -0.87057 -0.78526 Alpha occ. eigenvalues -- -0.76808 -0.68677 -0.63870 -0.59476 -0.55427 Alpha occ. eigenvalues -- -0.54816 -0.52855 -0.51238 -0.49112 -0.46136 Alpha occ. eigenvalues -- -0.45005 -0.44187 -0.41617 -0.40602 -0.36386 Alpha occ. eigenvalues -- -0.33377 -0.29113 -0.29025 -0.27159 -0.27097 Alpha occ. eigenvalues -- -0.22454 Alpha virt. eigenvalues -- -0.06857 -0.01724 0.02577 0.05445 0.09010 Alpha virt. eigenvalues -- 0.09856 0.15217 0.15729 0.15790 0.18917 Alpha virt. eigenvalues -- 0.20603 0.23707 0.27812 0.28556 0.31451 Alpha virt. eigenvalues -- 0.32978 0.34698 0.38588 0.48751 0.49421 Alpha virt. eigenvalues -- 0.50286 0.51900 0.54854 0.55840 0.56586 Alpha virt. eigenvalues -- 0.57090 0.57976 0.58553 0.60731 0.64201 Alpha virt. eigenvalues -- 0.64214 0.65468 0.65729 0.72049 0.72895 Alpha virt. eigenvalues -- 0.74401 0.78048 0.79760 0.80439 0.82407 Alpha virt. eigenvalues -- 0.82657 0.85126 0.85614 0.86973 0.89019 Alpha virt. eigenvalues -- 0.94695 0.95181 0.96440 0.97212 0.99686 Alpha virt. eigenvalues -- 0.99906 1.01736 1.08088 1.08757 1.13555 Alpha virt. eigenvalues -- 1.15124 1.20455 1.22251 1.23373 1.28478 Alpha virt. eigenvalues -- 1.32716 1.35409 1.39829 1.41035 1.41687 Alpha virt. eigenvalues -- 1.43215 1.43918 1.45400 1.48901 1.55061 Alpha virt. eigenvalues -- 1.59816 1.63569 1.70955 1.72969 1.74380 Alpha virt. eigenvalues -- 1.77076 1.77481 1.82585 1.83956 1.84033 Alpha virt. eigenvalues -- 1.89094 1.92380 1.96133 1.96443 1.97993 Alpha virt. eigenvalues -- 1.98677 2.04284 2.06884 2.11287 2.12963 Alpha virt. eigenvalues -- 2.14866 2.16018 2.22019 2.23228 2.26231 Alpha virt. eigenvalues -- 2.29591 2.34644 2.39209 2.42849 2.48114 Alpha virt. eigenvalues -- 2.51277 2.54031 2.58920 2.61219 2.70054 Alpha virt. eigenvalues -- 2.71667 2.71793 2.75944 2.83437 2.86905 Alpha virt. eigenvalues -- 2.90511 2.92464 3.02965 3.07318 3.20924 Alpha virt. eigenvalues -- 3.41728 3.73556 3.80310 3.93933 3.98480 Alpha virt. eigenvalues -- 4.07192 4.10146 4.14491 4.30897 4.39706 Alpha virt. eigenvalues -- 4.71202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033359 0.496666 0.519828 -0.035271 -0.025959 -0.046009 2 C 0.496666 5.020753 -0.015001 0.344850 0.488525 -0.040902 3 C 0.519828 -0.015001 4.428807 0.003137 -0.034264 0.521204 4 H -0.035271 0.344850 0.003137 0.517868 -0.026245 0.000271 5 C -0.025959 0.488525 -0.034264 -0.026245 4.906785 -0.026773 6 C -0.046009 -0.040902 0.521204 0.000271 -0.026773 5.040416 7 C -0.041143 -0.089268 -0.014696 0.006003 0.488972 0.495883 8 H 0.352804 -0.032851 -0.042925 -0.004973 0.003051 0.005454 9 N -0.070100 0.005335 0.308086 -0.000088 0.000315 -0.070846 10 H -0.006521 -0.000114 -0.016748 -0.000007 -0.000001 0.005019 11 H 0.005087 -0.000119 -0.017793 0.000003 0.000000 -0.006878 12 H 0.005743 0.000405 -0.043685 0.000014 0.003265 0.349732 13 H 0.000200 0.006293 0.003333 -0.000152 -0.026325 -0.038235 14 N 0.004329 -0.039936 0.000074 -0.011933 0.180507 0.004255 15 O -0.000029 0.007285 -0.000011 0.000167 -0.101493 0.001293 16 O 0.001280 0.001839 -0.000012 0.018113 -0.099863 -0.000025 7 8 9 10 11 12 1 C -0.041143 0.352804 -0.070100 -0.006521 0.005087 0.005743 2 C -0.089268 -0.032851 0.005335 -0.000114 -0.000119 0.000405 3 C -0.014696 -0.042925 0.308086 -0.016748 -0.017793 -0.043685 4 H 0.006003 -0.004973 -0.000088 -0.000007 0.000003 0.000014 5 C 0.488972 0.003051 0.000315 -0.000001 0.000000 0.003265 6 C 0.495883 0.005454 -0.070846 0.005019 -0.006878 0.349732 7 C 5.027822 0.000472 0.005407 -0.000110 -0.000132 -0.036153 8 H 0.000472 0.579399 -0.007923 0.005831 -0.000107 -0.000164 9 N 0.005407 -0.007923 7.023832 0.319500 0.319197 -0.008363 10 H -0.000110 0.005831 0.319500 0.372865 -0.027511 -0.000119 11 H -0.000132 -0.000107 0.319197 -0.027511 0.382862 0.006143 12 H -0.036153 -0.000164 -0.008363 -0.000119 0.006143 0.606435 13 H 0.342539 0.000014 -0.000090 0.000003 -0.000008 -0.005414 14 N -0.040466 -0.000073 0.000000 0.000000 0.000000 -0.000075 15 O 0.001626 0.000001 0.000000 0.000000 0.000000 0.000001 16 O 0.007268 0.000001 0.000000 0.000000 0.000000 0.000001 13 14 15 16 1 C 0.000200 0.004329 -0.000029 0.001280 2 C 0.006293 -0.039936 0.007285 0.001839 3 C 0.003333 0.000074 -0.000011 -0.000012 4 H -0.000152 -0.011933 0.000167 0.018113 5 C -0.026325 0.180507 -0.101493 -0.099863 6 C -0.038235 0.004255 0.001293 -0.000025 7 C 0.342539 -0.040466 0.001626 0.007268 8 H 0.000014 -0.000073 0.000001 0.000001 9 N -0.000090 0.000000 0.000000 0.000000 10 H 0.000003 0.000000 0.000000 0.000000 11 H -0.000008 0.000000 0.000000 0.000000 12 H -0.005414 -0.000075 0.000001 0.000001 13 H 0.540240 -0.012375 0.019177 0.000171 14 N -0.012375 5.957219 0.295484 0.296328 15 O 0.019177 0.295484 8.301625 -0.104271 16 O 0.000171 0.296328 -0.104271 8.285244 Mulliken atomic charges: 1 1 C -0.194266 2 C -0.153760 3 C 0.400666 4 H 0.188243 5 C 0.269502 6 C -0.193857 7 C -0.154025 8 H 0.141991 9 N -0.824263 10 H 0.347914 11 H 0.339256 12 H 0.122234 13 H 0.170630 14 N 0.366664 15 O -0.420854 16 O -0.406074 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052275 2 C 0.034483 3 C 0.400666 4 H 0.000000 5 C 0.269502 6 C -0.071623 7 C 0.016605 8 H 0.000000 9 N -0.137094 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.366664 15 O -0.420854 16 O -0.406074 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.251409 2 C 0.197716 3 C 0.752374 4 H 0.093478 5 C -0.430013 6 C -0.252963 7 C 0.194295 8 H 0.026249 9 N -0.860977 10 H 0.236834 11 H 0.228204 12 H 0.010997 13 H 0.081806 14 N 1.363744 15 O -0.704594 16 O -0.685742 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.225160 2 C 0.291194 3 C 0.752374 4 H 0.000000 5 C -0.430013 6 C -0.241967 7 C 0.276101 8 H 0.000000 9 N -0.395939 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.363744 15 O -0.704594 16 O -0.685742 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1557.4511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6063 Y= -0.4291 Z= 0.0065 Tot= 7.6183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2878 YY= -52.1253 ZZ= -58.6896 XY= 0.0775 XZ= -0.0253 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4130 YY= 2.5756 ZZ= -3.9887 XY= 0.0775 XZ= -0.0253 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -104.8638 YYY= -2.0749 ZZZ= 0.0085 XYY= -15.4953 XXY= -1.9214 XXZ= 0.1061 XZZ= 12.7674 YZZ= -0.2216 YYZ= 0.0028 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1279.7760 YYYY= -358.6689 ZZZZ= -54.5982 XXXY= 0.8765 XXXZ= -0.5013 YYYX= 0.8388 YYYZ= 0.0032 ZZZX= -0.0930 ZZZY= 0.0042 XXYY= -290.4540 XXZZ= -264.4365 YYZZ= -78.7443 XXYZ= -0.0008 YYXZ= -0.0395 ZZXY= 0.0555 N-N= 4.948236435154D+02 E-N=-2.137363727892D+03 KE= 4.876314339330D+02 Exact polarizability: 140.384 -0.274 89.337 0.011 -0.001 28.970 Approx polarizability: 239.102 -0.935 172.727 0.034 -0.003 44.427 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168796 -0.000165570 -0.000001867 2 6 -0.000394458 -0.000002629 0.000003898 3 6 0.000286587 -0.000102468 0.000016508 4 1 -0.000095697 -0.000030447 0.000000347 5 6 0.000388588 0.000369842 0.000025048 6 6 -0.000049841 -0.000052745 -0.000001811 7 6 -0.000050013 -0.000330241 0.000003740 8 1 0.000154572 0.000138522 -0.000000202 9 7 -0.000022950 0.000195670 -0.000041598 10 1 -0.000085506 -0.000255326 0.000012932 11 1 0.000052350 -0.000238605 0.000015182 12 1 -0.000172402 0.000044289 -0.000000472 13 1 0.000088092 -0.000150665 0.000000567 14 7 -0.000191178 -0.002497453 -0.000113150 15 8 0.000714274 0.001286778 0.000040252 16 8 -0.000453623 0.001791048 0.000040626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002497453 RMS 0.000517760 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.8236434996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 494.8236434838 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) = -492.108274169 A.U. after 10 cycles Convg = 0.4700D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16022 -19.15997 -14.55305 -14.37421 -10.26196 Alpha occ. eigenvalues -- -10.23247 -10.21385 -10.21122 -10.20727 -10.20452 Alpha occ. eigenvalues -- -1.20240 -1.02878 -0.95010 -0.87057 -0.78526 Alpha occ. eigenvalues -- -0.76808 -0.68677 -0.63870 -0.59476 -0.55427 Alpha occ. eigenvalues -- -0.54816 -0.52855 -0.51238 -0.49112 -0.46136 Alpha occ. eigenvalues -- -0.45005 -0.44187 -0.41617 -0.40602 -0.36386 Alpha occ. eigenvalues -- -0.33377 -0.29113 -0.29025 -0.27159 -0.27097 Alpha occ. eigenvalues -- -0.22454 Alpha virt. eigenvalues -- -0.06857 -0.01724 0.02577 0.05445 0.09010 Alpha virt. eigenvalues -- 0.09856 0.15217 0.15729 0.15790 0.18917 Alpha virt. eigenvalues -- 0.20603 0.23707 0.27812 0.28556 0.31451 Alpha virt. eigenvalues -- 0.32978 0.34698 0.38588 0.48751 0.49421 Alpha virt. eigenvalues -- 0.50286 0.51900 0.54854 0.55840 0.56586 Alpha virt. eigenvalues -- 0.57090 0.57976 0.58553 0.60731 0.64201 Alpha virt. eigenvalues -- 0.64214 0.65468 0.65729 0.72049 0.72895 Alpha virt. eigenvalues -- 0.74401 0.78048 0.79760 0.80439 0.82407 Alpha virt. eigenvalues -- 0.82657 0.85126 0.85614 0.86973 0.89019 Alpha virt. eigenvalues -- 0.94695 0.95181 0.96440 0.97212 0.99686 Alpha virt. eigenvalues -- 0.99906 1.01736 1.08088 1.08757 1.13555 Alpha virt. eigenvalues -- 1.15124 1.20455 1.22251 1.23373 1.28478 Alpha virt. eigenvalues -- 1.32716 1.35409 1.39829 1.41035 1.41687 Alpha virt. eigenvalues -- 1.43215 1.43918 1.45400 1.48901 1.55061 Alpha virt. eigenvalues -- 1.59816 1.63569 1.70955 1.72969 1.74380 Alpha virt. eigenvalues -- 1.77076 1.77481 1.82585 1.83956 1.84033 Alpha virt. eigenvalues -- 1.89094 1.92380 1.96133 1.96443 1.97993 Alpha virt. eigenvalues -- 1.98677 2.04284 2.06884 2.11287 2.12963 Alpha virt. eigenvalues -- 2.14866 2.16018 2.22019 2.23228 2.26231 Alpha virt. eigenvalues -- 2.29591 2.34644 2.39209 2.42849 2.48114 Alpha virt. eigenvalues -- 2.51277 2.54031 2.58920 2.61219 2.70054 Alpha virt. eigenvalues -- 2.71667 2.71793 2.75944 2.83437 2.86905 Alpha virt. eigenvalues -- 2.90511 2.92464 3.02965 3.07318 3.20924 Alpha virt. eigenvalues -- 3.41728 3.73556 3.80310 3.93933 3.98480 Alpha virt. eigenvalues -- 4.07192 4.10146 4.14491 4.30897 4.39706 Alpha virt. eigenvalues -- 4.71202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040416 0.495883 0.521204 -0.038235 -0.026773 -0.046009 2 C 0.495883 5.027822 -0.014696 0.342539 0.488972 -0.041143 3 C 0.521204 -0.014696 4.428807 0.003333 -0.034264 0.519828 4 H -0.038235 0.342539 0.003333 0.540240 -0.026324 0.000200 5 C -0.026773 0.488972 -0.034264 -0.026324 4.906785 -0.025959 6 C -0.046009 -0.041143 0.519828 0.000200 -0.025959 5.033359 7 C -0.040902 -0.089268 -0.015001 0.006293 0.488524 0.496666 8 H 0.349732 -0.036153 -0.043685 -0.005414 0.003265 0.005743 9 N -0.070846 0.005407 0.308086 -0.000090 0.000315 -0.070100 10 H -0.006878 -0.000132 -0.017793 -0.000008 0.000000 0.005087 11 H 0.005019 -0.000110 -0.016748 0.000003 -0.000001 -0.006521 12 H 0.005454 0.000472 -0.042925 0.000014 0.003051 0.352804 13 H 0.000271 0.006003 0.003137 -0.000152 -0.026245 -0.035271 14 N 0.004255 -0.040466 0.000074 -0.012375 0.180507 0.004329 15 O -0.000025 0.007268 -0.000012 0.000171 -0.099862 0.001280 16 O 0.001293 0.001626 -0.000011 0.019177 -0.101493 -0.000029 7 8 9 10 11 12 1 C -0.040902 0.349732 -0.070846 -0.006878 0.005019 0.005454 2 C -0.089268 -0.036153 0.005407 -0.000132 -0.000110 0.000472 3 C -0.015001 -0.043685 0.308086 -0.017793 -0.016748 -0.042925 4 H 0.006293 -0.005414 -0.000090 -0.000008 0.000003 0.000014 5 C 0.488524 0.003265 0.000315 0.000000 -0.000001 0.003051 6 C 0.496666 0.005743 -0.070100 0.005087 -0.006521 0.352804 7 C 5.020753 0.000405 0.005335 -0.000119 -0.000114 -0.032851 8 H 0.000405 0.606435 -0.008363 0.006143 -0.000119 -0.000164 9 N 0.005335 -0.008363 7.023832 0.319197 0.319500 -0.007923 10 H -0.000119 0.006143 0.319197 0.382863 -0.027511 -0.000107 11 H -0.000114 -0.000119 0.319500 -0.027511 0.372864 0.005831 12 H -0.032851 -0.000164 -0.007923 -0.000107 0.005831 0.579399 13 H 0.344850 0.000014 -0.000088 0.000003 -0.000007 -0.004973 14 N -0.039937 -0.000075 0.000000 0.000000 0.000000 -0.000073 15 O 0.001839 0.000001 0.000000 0.000000 0.000000 0.000001 16 O 0.007285 0.000001 0.000000 0.000000 0.000000 0.000001 13 14 15 16 1 C 0.000271 0.004255 -0.000025 0.001293 2 C 0.006003 -0.040466 0.007268 0.001626 3 C 0.003137 0.000074 -0.000012 -0.000011 4 H -0.000152 -0.012375 0.000171 0.019177 5 C -0.026245 0.180507 -0.099862 -0.101493 6 C -0.035271 0.004329 0.001280 -0.000029 7 C 0.344850 -0.039937 0.001839 0.007285 8 H 0.000014 -0.000075 0.000001 0.000001 9 N -0.000088 0.000000 0.000000 0.000000 10 H 0.000003 0.000000 0.000000 0.000000 11 H -0.000007 0.000000 0.000000 0.000000 12 H -0.004973 -0.000073 0.000001 0.000001 13 H 0.517869 -0.011933 0.018113 0.000167 14 N -0.011933 5.957219 0.296328 0.295484 15 O 0.018113 0.296328 8.285244 -0.104271 16 O 0.000167 0.295484 -0.104271 8.301625 Mulliken atomic charges: 1 1 C -0.193857 2 C -0.154025 3 C 0.400666 4 H 0.170630 5 C 0.269502 6 C -0.194266 7 C -0.153760 8 H 0.122234 9 N -0.824263 10 H 0.339255 11 H 0.347914 12 H 0.141991 13 H 0.188243 14 N 0.366664 15 O -0.406074 16 O -0.420854 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071623 2 C 0.016605 3 C 0.400666 4 H 0.000000 5 C 0.269502 6 C -0.052275 7 C 0.034483 8 H 0.000000 9 N -0.137094 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.366664 15 O -0.406074 16 O -0.420854 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.252963 2 C 0.194294 3 C 0.752374 4 H 0.081807 5 C -0.430013 6 C -0.251410 7 C 0.197717 8 H 0.010997 9 N -0.860977 10 H 0.228204 11 H 0.236834 12 H 0.026250 13 H 0.093478 14 N 1.363744 15 O -0.685742 16 O -0.704594 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.241966 2 C 0.276101 3 C 0.752374 4 H 0.000000 5 C -0.430013 6 C -0.225160 7 C 0.291195 8 H 0.000000 9 N -0.395939 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.363744 15 O -0.685742 16 O -0.704594 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1557.4511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6063 Y= 0.4291 Z= 0.0065 Tot= 7.6183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2878 YY= -52.1253 ZZ= -58.6896 XY= -0.0775 XZ= -0.0253 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4130 YY= 2.5756 ZZ= -3.9887 XY= -0.0775 XZ= -0.0253 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -104.8638 YYY= 2.0749 ZZZ= 0.0084 XYY= -15.4953 XXY= 1.9213 XXZ= 0.1060 XZZ= 12.7674 YZZ= 0.2216 YYZ= 0.0028 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1279.7760 YYYY= -358.6689 ZZZZ= -54.5982 XXXY= -0.8766 XXXZ= -0.5013 YYYX= -0.8387 YYYZ= 0.0032 ZZZX= -0.0930 ZZZY= 0.0042 XXYY= -290.4540 XXZZ= -264.4365 YYZZ= -78.7443 XXYZ= 0.0002 YYXZ= -0.0395 ZZXY= -0.0555 N-N= 4.948236434838D+02 E-N=-2.137363727952D+03 KE= 4.876314339371D+02 Exact polarizability: 140.384 0.274 89.337 0.011 -0.002 28.970 Approx polarizability: 239.102 0.935 172.727 0.034 -0.003 44.427 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050100 0.000052789 -0.000001652 2 6 -0.000050072 0.000330292 0.000003946 3 6 0.000286589 0.000102643 0.000016543 4 1 0.000088015 0.000150765 0.000000408 5 6 0.000388589 -0.000369995 0.000025067 6 6 -0.000168537 0.000165610 -0.000002056 7 6 -0.000394399 0.000002683 0.000003660 8 1 -0.000172414 -0.000044293 -0.000000181 9 7 -0.000022950 -0.000197869 -0.000041701 10 1 0.000052837 0.000239560 0.000014512 11 1 -0.000085995 0.000256281 0.000013674 12 1 0.000154584 -0.000138525 -0.000000476 13 1 -0.000095621 0.000030544 0.000000525 14 7 -0.000191176 0.002498079 -0.000113299 15 8 -0.000454281 -0.001791413 0.000040860 16 8 0.000714929 -0.001287150 0.000040171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498079 RMS 0.000517942 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.8236434996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 494.8236434996 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) = -492.108161544 A.U. after 9 cycles Convg = 0.4765D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16009 -19.16007 -14.55304 -14.37421 -10.26196 Alpha occ. eigenvalues -- -10.23246 -10.21253 -10.21252 -10.20589 -10.20589 Alpha occ. eigenvalues -- -1.20239 -1.02877 -0.95010 -0.87055 -0.78524 Alpha occ. eigenvalues -- -0.76809 -0.68676 -0.63869 -0.59475 -0.55423 Alpha occ. eigenvalues -- -0.54817 -0.52853 -0.51237 -0.49112 -0.46132 Alpha occ. eigenvalues -- -0.45005 -0.44182 -0.41624 -0.40601 -0.36390 Alpha occ. eigenvalues -- -0.33375 -0.29112 -0.29022 -0.27160 -0.27098 Alpha occ. eigenvalues -- -0.22454 Alpha virt. eigenvalues -- -0.06856 -0.01724 0.02577 0.05468 0.09087 Alpha virt. eigenvalues -- 0.09787 0.15200 0.15728 0.15849 0.18889 Alpha virt. eigenvalues -- 0.20571 0.23710 0.27813 0.28554 0.31450 Alpha virt. eigenvalues -- 0.32978 0.34697 0.38587 0.48752 0.49420 Alpha virt. eigenvalues -- 0.50276 0.51915 0.54856 0.55839 0.56584 Alpha virt. eigenvalues -- 0.57100 0.57966 0.58559 0.60727 0.64127 Alpha virt. eigenvalues -- 0.64289 0.65453 0.65743 0.72049 0.72895 Alpha virt. eigenvalues -- 0.74400 0.78059 0.79758 0.80481 0.82378 Alpha virt. eigenvalues -- 0.82644 0.85159 0.85617 0.86952 0.88993 Alpha virt. eigenvalues -- 0.94738 0.95138 0.96446 0.97217 0.99683 Alpha virt. eigenvalues -- 0.99905 1.01734 1.08097 1.08753 1.13555 Alpha virt. eigenvalues -- 1.15122 1.20453 1.22253 1.23374 1.28479 Alpha virt. eigenvalues -- 1.32716 1.35409 1.39829 1.41036 1.41687 Alpha virt. eigenvalues -- 1.43218 1.43918 1.45401 1.48899 1.55062 Alpha virt. eigenvalues -- 1.59819 1.63567 1.70955 1.72971 1.74381 Alpha virt. eigenvalues -- 1.77078 1.77481 1.82586 1.83957 1.84034 Alpha virt. eigenvalues -- 1.89094 1.92381 1.96136 1.96440 1.97993 Alpha virt. eigenvalues -- 1.98678 2.04285 2.06885 2.11288 2.12964 Alpha virt. eigenvalues -- 2.14867 2.16019 2.22020 2.23228 2.26231 Alpha virt. eigenvalues -- 2.29591 2.34645 2.39209 2.42849 2.48115 Alpha virt. eigenvalues -- 2.51277 2.54032 2.58920 2.61219 2.70057 Alpha virt. eigenvalues -- 2.71667 2.71794 2.75944 2.83438 2.86906 Alpha virt. eigenvalues -- 2.90516 2.92460 3.02966 3.07318 3.20925 Alpha virt. eigenvalues -- 3.41728 3.73557 3.80310 3.93934 3.98480 Alpha virt. eigenvalues -- 4.07198 4.10141 4.14492 4.30897 4.39707 Alpha virt. eigenvalues -- 4.71203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036852 0.496225 0.520521 -0.036733 -0.026349 -0.045996 2 C 0.496225 5.024222 -0.014831 0.343776 0.488767 -0.041031 3 C 0.520521 -0.014831 4.428842 0.003234 -0.034275 0.520521 4 H -0.036733 0.343776 0.003234 0.528904 -0.026293 0.000236 5 C -0.026349 0.488767 -0.034275 -0.026293 4.906803 -0.026349 6 C -0.045996 -0.041031 0.520521 0.000236 -0.026349 5.036852 7 C -0.041031 -0.089253 -0.014831 0.006146 0.488766 0.496225 8 H 0.351367 -0.034476 -0.043309 -0.005189 0.003156 0.005596 9 N -0.070480 0.005373 0.308036 -0.000089 0.000315 -0.070480 10 H -0.006698 -0.000123 -0.017267 -0.000008 0.000000 0.005053 11 H 0.005053 -0.000115 -0.017267 0.000003 0.000000 -0.006698 12 H 0.005596 0.000439 -0.043309 0.000014 0.003156 0.351368 13 H 0.000236 0.006146 0.003234 -0.000152 -0.026293 -0.036733 14 N 0.004294 -0.040203 0.000074 -0.012151 0.180481 0.004294 15 O -0.000027 0.007277 -0.000012 0.000169 -0.100683 0.001287 16 O 0.001287 0.001737 -0.000012 0.018641 -0.100683 -0.000027 7 8 9 10 11 12 1 C -0.041031 0.351367 -0.070480 -0.006698 0.005053 0.005596 2 C -0.089253 -0.034476 0.005373 -0.000123 -0.000115 0.000439 3 C -0.014831 -0.043309 0.308036 -0.017267 -0.017267 -0.043309 4 H 0.006146 -0.005189 -0.000089 -0.000008 0.000003 0.000014 5 C 0.488766 0.003156 0.000315 0.000000 0.000000 0.003156 6 C 0.496225 0.005596 -0.070480 0.005053 -0.006698 0.351368 7 C 5.024222 0.000439 0.005373 -0.000115 -0.000123 -0.034476 8 H 0.000439 0.592730 -0.008140 0.005985 -0.000113 -0.000164 9 N 0.005373 -0.008140 7.023840 0.319369 0.319369 -0.008140 10 H -0.000115 0.005985 0.319369 0.377839 -0.027513 -0.000113 11 H -0.000123 -0.000113 0.319369 -0.027513 0.377839 0.005985 12 H -0.034476 -0.000164 -0.008140 -0.000113 0.005985 0.592730 13 H 0.343776 0.000014 -0.000089 0.000003 -0.000008 -0.005189 14 N -0.040203 -0.000074 0.000000 0.000000 0.000000 -0.000074 15 O 0.001738 0.000001 0.000000 0.000000 0.000000 0.000001 16 O 0.007277 0.000001 0.000000 0.000000 0.000000 0.000001 13 14 15 16 1 C 0.000236 0.004294 -0.000027 0.001287 2 C 0.006146 -0.040203 0.007277 0.001737 3 C 0.003234 0.000074 -0.000012 -0.000012 4 H -0.000152 -0.012151 0.000169 0.018641 5 C -0.026293 0.180481 -0.100683 -0.100683 6 C -0.036733 0.004294 0.001287 -0.000027 7 C 0.343776 -0.040203 0.001738 0.007277 8 H 0.000014 -0.000074 0.000001 0.000001 9 N -0.000089 0.000000 0.000000 0.000000 10 H 0.000003 0.000000 0.000000 0.000000 11 H -0.000008 0.000000 0.000000 0.000000 12 H -0.005189 -0.000074 0.000001 0.000001 13 H 0.528904 -0.012150 0.018640 0.000169 14 N -0.012150 5.957193 0.295927 0.295927 15 O 0.018640 0.295927 8.293433 -0.104270 16 O 0.000169 0.295927 -0.104270 8.293434 Mulliken atomic charges: 1 1 C -0.194118 2 C -0.153931 3 C 0.400653 4 H 0.179493 5 C 0.269481 6 C -0.194118 7 C -0.153931 8 H 0.132176 9 N -0.824257 10 H 0.343588 11 H 0.343588 12 H 0.132176 13 H 0.179493 14 N 0.366666 15 O -0.413480 16 O -0.413480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.061942 2 C 0.025561 3 C 0.400653 4 H 0.000000 5 C 0.269481 6 C -0.061941 7 C 0.025561 8 H 0.000000 9 N -0.137081 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.366666 15 O -0.413480 16 O -0.413480 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.252260 2 C 0.196063 3 C 0.752448 4 H 0.087669 5 C -0.430158 6 C -0.252261 7 C 0.196064 8 H 0.018663 9 N -0.861027 10 H 0.232530 11 H 0.232531 12 H 0.018664 13 H 0.087669 14 N 1.363858 15 O -0.695226 16 O -0.695227 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.233597 2 C 0.283733 3 C 0.752448 4 H 0.000000 5 C -0.430158 6 C -0.233597 7 C 0.283733 8 H 0.000000 9 N -0.395966 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.363858 15 O -0.695226 16 O -0.695227 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1557.4487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6070 Y= 0.0000 Z= -0.1326 Tot= 7.6081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2874 YY= -52.1226 ZZ= -58.6895 XY= 0.0000 XZ= 0.0134 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4125 YY= 2.5773 ZZ= -3.9897 XY= 0.0000 XZ= 0.0134 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -104.8728 YYY= 0.0000 ZZZ= -0.1527 XYY= -15.4981 XXY= 0.0000 XXZ= -0.4710 XZZ= 12.7669 YZZ= 0.0000 YYZ= -0.1948 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1279.7627 YYYY= -358.6387 ZZZZ= -54.5982 XXXY= -0.0001 XXXZ= -0.0855 YYYX= 0.0000 YYYZ= 0.0032 ZZZX= -0.0194 ZZZY= 0.0042 XXYY= -290.4435 XXZZ= -264.4359 YYZZ= -78.7429 XXYZ= -0.0003 YYXZ= -0.0054 ZZXY= 0.0000 N-N= 4.948236434996D+02 E-N=-2.137364047902D+03 KE= 4.876314268229D+02 Exact polarizability: 140.389 0.000 89.332 0.007 -0.001 28.970 Approx polarizability: 239.117 0.000 172.714 0.025 -0.003 44.427 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106644 -0.000059544 0.000387580 2 6 -0.000227679 0.000164227 0.000082897 3 6 0.000286472 0.000000072 -0.000458349 4 1 -0.000007319 0.000070948 -0.000227732 5 6 0.000392851 -0.000000085 0.000011791 6 6 -0.000106378 0.000059601 0.000387405 7 6 -0.000227625 -0.000164165 0.000082674 8 1 -0.000004135 0.000060193 -0.000233589 9 7 -0.000023763 -0.000001045 0.001270157 10 1 -0.000013871 -0.000002128 -0.000652726 11 1 -0.000014367 0.000003043 -0.000652021 12 1 -0.000004117 -0.000060208 -0.000233872 13 1 -0.000007248 -0.000070858 -0.000227563 14 7 -0.000192497 0.000000422 -0.000666662 15 8 0.000127806 -0.000263789 0.000565083 16 8 0.000128513 0.000263317 0.000564926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270157 RMS 0.000320661 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.8236434996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 494.8236434996 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) = -492.108171231 A.U. after 8 cycles Convg = 0.9926D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16009 -19.16007 -14.55304 -14.37420 -10.26196 Alpha occ. eigenvalues -- -10.23246 -10.21253 -10.21252 -10.20589 -10.20589 Alpha occ. eigenvalues -- -1.20239 -1.02877 -0.95010 -0.87055 -0.78524 Alpha occ. eigenvalues -- -0.76809 -0.68676 -0.63869 -0.59475 -0.55423 Alpha occ. eigenvalues -- -0.54817 -0.52853 -0.51237 -0.49112 -0.46132 Alpha occ. eigenvalues -- -0.45005 -0.44182 -0.41624 -0.40601 -0.36390 Alpha occ. eigenvalues -- -0.33375 -0.29112 -0.29022 -0.27160 -0.27098 Alpha occ. eigenvalues -- -0.22454 Alpha virt. eigenvalues -- -0.06856 -0.01724 0.02577 0.05469 0.09087 Alpha virt. eigenvalues -- 0.09788 0.15201 0.15728 0.15849 0.18889 Alpha virt. eigenvalues -- 0.20571 0.23710 0.27813 0.28554 0.31451 Alpha virt. eigenvalues -- 0.32978 0.34697 0.38587 0.48752 0.49420 Alpha virt. eigenvalues -- 0.50276 0.51915 0.54856 0.55839 0.56585 Alpha virt. eigenvalues -- 0.57100 0.57967 0.58559 0.60726 0.64131 Alpha virt. eigenvalues -- 0.64285 0.65451 0.65745 0.72049 0.72895 Alpha virt. eigenvalues -- 0.74400 0.78059 0.79757 0.80483 0.82378 Alpha virt. eigenvalues -- 0.82644 0.85160 0.85618 0.86952 0.88993 Alpha virt. eigenvalues -- 0.94738 0.95138 0.96446 0.97217 0.99683 Alpha virt. eigenvalues -- 0.99906 1.01734 1.08097 1.08753 1.13555 Alpha virt. eigenvalues -- 1.15122 1.20454 1.22253 1.23374 1.28479 Alpha virt. eigenvalues -- 1.32716 1.35409 1.39830 1.41034 1.41687 Alpha virt. eigenvalues -- 1.43218 1.43918 1.45400 1.48899 1.55062 Alpha virt. eigenvalues -- 1.59813 1.63572 1.70956 1.72971 1.74381 Alpha virt. eigenvalues -- 1.77078 1.77481 1.82586 1.83957 1.84034 Alpha virt. eigenvalues -- 1.89094 1.92381 1.96136 1.96440 1.97993 Alpha virt. eigenvalues -- 1.98678 2.04285 2.06885 2.11288 2.12964 Alpha virt. eigenvalues -- 2.14867 2.16019 2.22020 2.23228 2.26231 Alpha virt. eigenvalues -- 2.29591 2.34645 2.39209 2.42849 2.48115 Alpha virt. eigenvalues -- 2.51277 2.54032 2.58920 2.61219 2.70056 Alpha virt. eigenvalues -- 2.71667 2.71794 2.75944 2.83438 2.86906 Alpha virt. eigenvalues -- 2.90516 2.92460 3.02966 3.07318 3.20925 Alpha virt. eigenvalues -- 3.41728 3.73558 3.80310 3.93934 3.98480 Alpha virt. eigenvalues -- 4.07198 4.10141 4.14492 4.30897 4.39707 Alpha virt. eigenvalues -- 4.71203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036841 0.496227 0.520527 -0.036733 -0.026350 -0.045992 2 C 0.496227 5.024218 -0.014832 0.343775 0.488770 -0.041031 3 C 0.520527 -0.014832 4.428829 0.003234 -0.034274 0.520527 4 H -0.036733 0.343775 0.003234 0.528901 -0.026292 0.000236 5 C -0.026350 0.488770 -0.034274 -0.026292 4.906793 -0.026350 6 C -0.045992 -0.041031 0.520527 0.000236 -0.026350 5.036841 7 C -0.041031 -0.089252 -0.014832 0.006146 0.488770 0.496227 8 H 0.351368 -0.034476 -0.043311 -0.005189 0.003156 0.005596 9 N -0.070478 0.005373 0.308022 -0.000089 0.000315 -0.070478 10 H -0.006695 -0.000123 -0.017269 -0.000008 0.000000 0.005052 11 H 0.005052 -0.000115 -0.017269 0.000003 0.000000 -0.006695 12 H 0.005596 0.000439 -0.043311 0.000014 0.003156 0.351368 13 H 0.000236 0.006146 0.003234 -0.000152 -0.026292 -0.036733 14 N 0.004294 -0.040204 0.000074 -0.012151 0.180485 0.004294 15 O -0.000027 0.007276 -0.000012 0.000169 -0.100683 0.001287 16 O 0.001287 0.001738 -0.000012 0.018640 -0.100683 -0.000027 7 8 9 10 11 12 1 C -0.041031 0.351368 -0.070478 -0.006695 0.005052 0.005596 2 C -0.089252 -0.034476 0.005373 -0.000123 -0.000115 0.000439 3 C -0.014832 -0.043311 0.308022 -0.017269 -0.017269 -0.043311 4 H 0.006146 -0.005189 -0.000089 -0.000008 0.000003 0.000014 5 C 0.488770 0.003156 0.000315 0.000000 0.000000 0.003156 6 C 0.496227 0.005596 -0.070478 0.005052 -0.006695 0.351368 7 C 5.024218 0.000439 0.005373 -0.000115 -0.000123 -0.034476 8 H 0.000439 0.592735 -0.008139 0.005985 -0.000113 -0.000164 9 N 0.005373 -0.008139 7.023910 0.319371 0.319371 -0.008139 10 H -0.000115 0.005985 0.319371 0.377808 -0.027508 -0.000113 11 H -0.000123 -0.000113 0.319371 -0.027508 0.377808 0.005985 12 H -0.034476 -0.000164 -0.008139 -0.000113 0.005985 0.592735 13 H 0.343775 0.000014 -0.000089 0.000003 -0.000008 -0.005189 14 N -0.040204 -0.000074 0.000000 0.000000 0.000000 -0.000074 15 O 0.001738 0.000001 0.000000 0.000000 0.000000 0.000001 16 O 0.007276 0.000001 0.000000 0.000000 0.000000 0.000001 13 14 15 16 1 C 0.000236 0.004294 -0.000027 0.001287 2 C 0.006146 -0.040204 0.007276 0.001738 3 C 0.003234 0.000074 -0.000012 -0.000012 4 H -0.000152 -0.012151 0.000169 0.018640 5 C -0.026292 0.180485 -0.100683 -0.100683 6 C -0.036733 0.004294 0.001287 -0.000027 7 C 0.343775 -0.040204 0.001738 0.007276 8 H 0.000014 -0.000074 0.000001 0.000001 9 N -0.000089 0.000000 0.000000 0.000000 10 H 0.000003 0.000000 0.000000 0.000000 11 H -0.000008 0.000000 0.000000 0.000000 12 H -0.005189 -0.000074 0.000001 0.000001 13 H 0.528902 -0.012151 0.018640 0.000169 14 N -0.012151 5.957170 0.295932 0.295931 15 O 0.018640 0.295932 8.293431 -0.104269 16 O 0.000169 0.295931 -0.104269 8.293430 Mulliken atomic charges: 1 1 C -0.194121 2 C -0.153931 3 C 0.400676 4 H 0.179495 5 C 0.269478 6 C -0.194122 7 C -0.153931 8 H 0.132173 9 N -0.824322 10 H 0.343612 11 H 0.343612 12 H 0.132173 13 H 0.179494 14 N 0.366679 15 O -0.413484 16 O -0.413483 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.061948 2 C 0.025564 3 C 0.400676 4 H 0.000000 5 C 0.269478 6 C -0.061949 7 C 0.025564 8 H 0.000000 9 N -0.137098 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 0.366679 15 O -0.413484 16 O -0.413483 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.252256 2 C 0.196058 3 C 0.752454 4 H 0.087671 5 C -0.430146 6 C -0.252256 7 C 0.196059 8 H 0.018661 9 N -0.861085 10 H 0.232553 11 H 0.232553 12 H 0.018661 13 H 0.087670 14 N 1.363856 15 O -0.695227 16 O -0.695226 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.233594 2 C 0.283729 3 C 0.752454 4 H 0.000000 5 C -0.430146 6 C -0.233595 7 C 0.283729 8 H 0.000000 9 N -0.395979 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 N 1.363856 15 O -0.695227 16 O -0.695226 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1557.4487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6068 Y= 0.0000 Z= 0.1457 Tot= 7.6082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2874 YY= -52.1225 ZZ= -58.6896 XY= 0.0000 XZ= -0.0640 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4124 YY= 2.5773 ZZ= -3.9898 XY= 0.0000 XZ= -0.0640 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -104.8729 YYY= 0.0000 ZZZ= 0.1696 XYY= -15.4983 XXY= -0.0001 XXZ= 0.6832 XZZ= 12.7673 YZZ= 0.0000 YYZ= 0.2003 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1279.7590 YYYY= -358.6386 ZZZZ= -54.5983 XXXY= 0.0000 XXXZ= -0.9172 YYYX= 0.0001 YYYZ= 0.0032 ZZZX= -0.1665 ZZZY= 0.0042 XXYY= -290.4420 XXZZ= -264.4365 YYZZ= -78.7428 XXYZ= -0.0003 YYXZ= -0.0736 ZZXY= 0.0000 N-N= 4.948236434996D+02 E-N=-2.137364066950D+03 KE= 4.876314195188D+02 Exact polarizability: 140.388 0.000 89.332 0.015 -0.001 28.970 Approx polarizability: 239.113 0.000 172.714 0.043 -0.003 44.427 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106849 -0.000058947 -0.000391095 2 6 -0.000227137 0.000164306 -0.000075049 3 6 0.000288763 0.000000108 0.000491386 4 1 -0.000007350 0.000070984 0.000228485 5 6 0.000392307 -0.000000069 0.000038313 6 6 -0.000106587 0.000058973 -0.000391269 7 6 -0.000227072 -0.000164261 -0.000075271 8 1 -0.000004186 0.000060197 0.000233206 9 7 -0.000027419 -0.000001154 -0.001353441 10 1 -0.000013268 -0.000001360 0.000680162 11 1 -0.000013747 0.000002353 0.000680869 12 1 -0.000004179 -0.000060192 0.000232924 13 1 -0.000007273 -0.000070887 0.000228654 14 7 -0.000191536 0.000000278 0.000440194 15 8 0.000127454 -0.000264361 -0.000483955 16 8 0.000128079 0.000264034 -0.000484111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353441 RMS 0.000317720 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= 3.9414325330D-04 Isotropic polarizability= 86.24 Bohr**3. 1 2 3 1 0.140424D+03 2 0.612488D-04 0.893344D+02 3 0.110579D-01 -0.147567D-02 0.289699D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 9.0259762395D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 4.5839322942D-03 Max difference in off-diagonal hyperpolarizabilities= 1.0825223277D-01 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.151440D+04 K= 2 block: 1 2 1 -0.415186D-03 2 -0.145278D+03 0.611918D-04 K= 3 block: 1 2 3 1 0.462228D+00 2 0.381860D-02 0.311300D-01 3 -0.214439D+01 0.000000D+00 0.333092D-02 Full mass-weighted force constant matrix: Low frequencies --- -347.6959 -5.6094 -0.0009 -0.0003 0.0007 8.2839 Low frequencies --- 18.2100 76.7774 112.3927 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7963022 3.2261176 65.7152846 Diagonal vibrational hyperpolarizability: -329.4584392 -0.0000486 1.1139775 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 -- -347.6957 76.7398 112.3927 Red. masses -- 1.2421 7.7211 5.7908 Frc consts -- 0.0885 0.0268 0.0431 IR Inten -- 270.3429 0.0000 0.0026 Raman Activ -- 0.2096 0.3989 1.1260 Depolar (P) -- 0.7495 0.7500 0.7500 Depolar (U) -- 0.8568 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.21 0.00 0.00 0.15 2 6 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.23 3 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 0.26 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 6 6 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 0.15 7 6 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.23 8 1 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 0.00 0.12 9 7 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 -0.35 10 1 0.00 0.00 -0.70 0.00 0.00 -0.14 0.00 0.00 -0.47 11 1 0.00 0.00 -0.70 0.00 0.00 0.14 0.00 0.00 -0.47 12 1 0.00 0.00 0.00 0.00 0.00 0.38 0.00 0.00 0.12 13 1 0.00 0.00 0.00 0.00 0.00 0.30 0.00 0.00 0.26 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 -0.18 16 8 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 -0.18 4 5 6 A A A Frequencies -- 227.6442 291.4131 365.9707 Red. masses -- 6.3933 5.5901 9.4581 Frc consts -- 0.1952 0.2797 0.7464 IR Inten -- 0.2384 4.8256 0.0567 Raman Activ -- 0.8883 0.5805 2.3245 Depolar (P) -- 0.7500 0.7500 0.2535 Depolar (U) -- 0.8571 0.8571 0.4044 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 0.00 0.00 -0.26 0.16 -0.08 0.00 2 6 0.07 0.19 0.00 0.00 0.00 0.12 0.10 -0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.17 0.31 0.00 0.00 4 1 0.15 0.24 0.00 0.00 0.00 0.12 0.23 0.00 0.00 5 6 0.00 0.22 0.00 0.00 0.00 0.38 -0.09 0.00 0.00 6 6 -0.10 0.06 0.00 0.00 0.00 -0.26 0.16 0.08 0.00 7 6 -0.07 0.19 0.00 0.00 0.00 0.12 0.10 0.08 0.00 8 1 0.18 0.02 0.00 0.00 0.00 -0.42 0.06 -0.02 0.00 9 7 0.00 -0.26 0.00 0.00 0.00 0.19 0.35 0.00 0.00 10 1 0.20 -0.38 0.00 0.00 0.00 0.33 0.35 0.00 0.00 11 1 -0.20 -0.38 0.00 0.00 0.00 0.33 0.35 0.00 0.00 12 1 -0.18 0.02 0.00 0.00 0.00 -0.42 0.06 0.02 0.00 13 1 -0.15 0.24 0.00 0.00 0.00 0.12 0.23 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.10 -0.28 0.00 0.00 15 8 0.26 -0.15 0.00 0.00 0.00 -0.10 -0.35 0.03 0.00 16 8 -0.26 -0.15 0.00 0.00 0.00 -0.10 -0.35 -0.03 0.00 7 8 9 A A A Frequencies -- 390.4936 416.9512 428.0533 Red. masses -- 3.0553 1.1396 2.4037 Frc consts -- 0.2745 0.1167 0.2595 IR Inten -- 1.2839 0.0006 0.0001 Raman Activ -- 0.1090 1.2645 0.0875 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 0.00 0.00 0.00 0.04 0.00 0.00 0.18 2 6 -0.06 -0.02 0.00 0.00 0.00 -0.06 0.00 0.00 -0.17 3 6 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.16 -0.08 0.00 0.00 0.00 -0.17 0.00 0.00 -0.34 5 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.16 0.00 0.00 0.00 -0.04 0.00 0.00 -0.18 7 6 0.06 -0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.17 8 1 -0.15 0.22 0.00 0.00 0.00 0.01 0.00 0.00 0.38 9 7 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.36 -0.43 0.00 0.00 0.00 0.68 0.00 0.00 -0.42 11 1 -0.36 -0.43 0.00 0.00 0.00 -0.68 0.00 0.00 0.42 12 1 0.15 0.22 0.00 0.00 0.00 -0.01 0.00 0.00 -0.38 13 1 0.16 -0.08 0.00 0.00 0.00 0.17 0.00 0.00 0.34 14 7 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 505.8849 540.6574 643.5783 Red. masses -- 2.6760 6.8384 6.9539 Frc consts -- 0.4035 1.1777 1.6970 IR Inten -- 9.4753 2.5523 14.8888 Raman Activ -- 0.0307 2.9353 0.9727 Depolar (P) -- 0.7500 0.7500 0.7281 Depolar (U) -- 0.8571 0.8571 0.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.08 -0.01 0.00 0.16 0.18 0.00 2 6 0.00 0.00 -0.13 0.07 0.23 0.00 0.19 0.13 0.00 3 6 0.00 0.00 0.25 0.00 -0.09 0.00 -0.18 0.00 0.00 4 1 0.00 0.00 -0.52 0.25 0.34 0.00 0.06 0.06 0.00 5 6 0.00 0.00 0.20 0.00 0.17 0.00 0.26 0.00 0.00 6 6 0.00 0.00 0.02 -0.08 -0.01 0.00 0.16 -0.18 0.00 7 6 0.00 0.00 -0.13 -0.07 0.23 0.00 0.19 -0.13 0.00 8 1 0.00 0.00 -0.37 0.24 -0.10 0.00 0.40 0.04 0.00 9 7 0.00 0.00 -0.07 0.00 0.04 0.00 -0.29 0.00 0.00 10 1 0.00 0.00 -0.13 -0.14 0.12 0.00 -0.30 0.00 0.00 11 1 0.00 0.00 -0.13 0.14 0.12 0.00 -0.30 0.00 0.00 12 1 0.00 0.00 -0.37 -0.24 -0.10 0.00 0.40 -0.04 0.00 13 1 0.00 0.00 -0.52 -0.25 0.34 0.00 0.06 -0.06 0.00 14 7 0.00 0.00 0.07 0.00 -0.25 0.00 0.02 0.00 0.00 15 8 0.00 0.00 -0.02 -0.30 -0.13 0.00 -0.18 0.12 0.00 16 8 0.00 0.00 -0.02 0.30 -0.13 0.00 -0.18 -0.12 0.00 13 14 15 A A A Frequencies -- 648.7042 702.6053 759.0711 Red. masses -- 6.8767 3.4942 6.9210 Frc consts -- 1.7050 1.0163 2.3495 IR Inten -- 0.8318 8.8134 22.9324 Raman Activ -- 6.3628 0.8296 1.2110 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.19 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 2 6 0.30 -0.20 0.00 0.00 0.00 0.17 0.00 0.00 -0.04 3 6 0.00 0.11 0.00 0.00 0.00 0.24 0.00 0.00 -0.27 4 1 0.22 -0.25 0.00 0.00 0.00 0.05 0.00 0.00 -0.50 5 6 0.00 -0.10 0.00 0.00 0.00 -0.13 0.00 0.00 0.32 6 6 -0.29 0.19 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 7 6 -0.30 -0.20 0.00 0.00 0.00 0.17 0.00 0.00 -0.04 8 1 0.21 0.24 0.00 0.00 0.00 -0.62 0.00 0.00 0.08 9 7 0.00 0.08 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 10 1 -0.09 0.14 0.00 0.00 0.00 -0.05 0.00 0.00 0.08 11 1 0.09 0.14 0.00 0.00 0.00 -0.05 0.00 0.00 0.08 12 1 -0.21 0.24 0.00 0.00 0.00 -0.62 0.00 0.00 0.08 13 1 -0.22 -0.25 0.00 0.00 0.00 0.05 0.00 0.00 -0.50 14 7 0.00 -0.02 0.00 0.00 0.00 -0.23 0.00 0.00 -0.49 15 8 -0.01 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.14 16 8 0.01 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.14 16 17 18 A A A Frequencies -- 819.6649 825.9567 847.0602 Red. masses -- 1.2561 6.2023 1.8513 Frc consts -- 0.4972 2.4930 0.7826 IR Inten -- 0.0000 3.4477 37.8410 Raman Activ -- 7.2538 0.4941 0.0041 Depolar (P) -- 0.7500 0.0725 0.7478 Depolar (U) -- 0.8571 0.1351 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.11 0.10 0.00 0.00 0.00 -0.12 2 6 0.00 0.00 -0.06 -0.16 0.17 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.16 4 1 0.00 0.00 0.35 -0.43 0.01 0.00 0.00 0.00 0.27 5 6 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.10 6 6 0.00 0.00 0.09 -0.11 -0.10 0.00 0.00 0.00 -0.12 7 6 0.00 0.00 0.06 -0.16 -0.17 0.00 0.00 0.00 -0.04 8 1 0.00 0.00 0.60 -0.14 0.12 0.00 0.00 0.00 0.62 9 7 0.00 0.00 0.00 0.25 0.00 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 0.08 0.28 -0.01 0.00 0.00 0.00 -0.05 11 1 0.00 0.00 -0.08 0.28 0.01 0.00 0.00 0.00 -0.05 12 1 0.00 0.00 -0.60 -0.14 -0.12 0.00 0.00 0.00 0.62 13 1 0.00 0.00 -0.35 -0.43 -0.01 0.00 0.00 0.00 0.27 14 7 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 -0.08 15 8 0.00 0.00 0.00 -0.06 0.23 0.00 0.00 0.00 0.02 16 8 0.00 0.00 0.00 -0.06 -0.23 0.00 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 875.5424 967.3982 982.2416 Red. masses -- 8.0016 1.3023 1.3056 Frc consts -- 3.6139 0.7181 0.7422 IR Inten -- 19.8949 0.0000 1.3487 Raman Activ -- 44.5429 0.2293 2.4092 Depolar (P) -- 0.1117 0.7500 0.7500 Depolar (U) -- 0.2010 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.30 0.00 0.00 0.00 0.06 0.00 0.00 0.05 2 6 0.07 -0.26 0.00 0.00 0.00 -0.10 0.00 0.00 -0.09 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.25 -0.17 0.00 0.00 0.00 0.60 0.00 0.00 0.62 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 6 6 -0.05 0.30 0.00 0.00 0.00 -0.06 0.00 0.00 0.05 7 6 0.07 0.26 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 8 1 -0.18 -0.24 0.00 0.00 0.00 -0.35 0.00 0.00 -0.31 9 7 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.19 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.19 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.18 0.24 0.00 0.00 0.00 0.35 0.00 0.00 -0.31 13 1 0.25 0.17 0.00 0.00 0.00 -0.60 0.00 0.00 0.62 14 7 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 15 8 -0.04 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 8 -0.04 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 1023.2817 1044.6427 1141.7443 Red. masses -- 2.8294 1.4230 2.5371 Frc consts -- 1.7456 0.9149 1.9486 IR Inten -- 1.7999 0.0783 112.8131 Raman Activ -- 2.6813 0.5463 42.3822 Depolar (P) -- 0.4838 0.7500 0.2122 Depolar (U) -- 0.6521 0.8571 0.3501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.20 0.00 -0.01 -0.07 0.00 -0.04 -0.08 0.00 2 6 -0.03 0.20 0.00 0.04 -0.02 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.08 0.00 -0.02 0.00 0.00 4 1 0.24 0.37 0.00 0.22 0.09 0.00 -0.53 -0.38 0.00 5 6 0.06 0.00 0.00 0.00 0.03 0.00 0.30 0.00 0.00 6 6 -0.02 0.20 0.00 0.01 -0.07 0.00 -0.04 0.08 0.00 7 6 -0.03 -0.20 0.00 -0.04 -0.02 0.00 0.00 0.05 0.00 8 1 0.28 -0.38 0.00 -0.01 -0.08 0.00 0.00 -0.12 0.00 9 7 0.00 0.00 0.00 0.00 0.12 0.00 0.01 0.00 0.00 10 1 -0.01 0.01 0.00 0.60 -0.25 0.00 0.01 0.00 0.00 11 1 -0.01 -0.01 0.00 -0.60 -0.25 0.00 0.01 0.00 0.00 12 1 0.28 0.38 0.00 0.01 -0.08 0.00 0.00 0.12 0.00 13 1 0.24 -0.37 0.00 -0.22 0.09 0.00 -0.53 0.38 0.00 14 7 -0.02 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 15 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.03 -0.08 0.00 16 8 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.03 0.08 0.00 25 26 27 A A A Frequencies -- 1154.4293 1216.6780 1340.5061 Red. masses -- 1.1721 1.3518 1.3327 Frc consts -- 0.9204 1.1790 1.4110 IR Inten -- 14.9636 23.9955 0.2240 Raman Activ -- 1.2302 3.6958 0.4531 Depolar (P) -- 0.7500 0.7214 0.7500 Depolar (U) -- 0.8571 0.8381 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 0.07 0.00 0.00 0.02 -0.04 0.00 2 6 -0.04 0.03 0.00 -0.05 -0.02 0.00 0.06 0.01 0.00 3 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 4 1 -0.43 -0.20 0.00 -0.34 -0.18 0.00 -0.42 -0.27 0.00 5 6 0.00 -0.03 0.00 -0.11 0.00 0.00 0.00 0.12 0.00 6 6 -0.06 0.01 0.00 0.07 0.00 0.00 -0.02 -0.04 0.00 7 6 0.04 0.03 0.00 -0.05 0.02 0.00 -0.06 0.01 0.00 8 1 0.44 -0.21 0.00 0.52 -0.25 0.00 -0.42 0.21 0.00 9 7 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.17 -0.06 0.00 0.02 -0.01 0.00 0.09 -0.03 0.00 11 1 -0.17 -0.06 0.00 0.02 0.01 0.00 -0.09 -0.03 0.00 12 1 -0.44 -0.21 0.00 0.52 0.25 0.00 0.42 0.21 0.00 13 1 0.43 -0.20 0.00 -0.34 0.18 0.00 0.42 -0.27 0.00 14 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 16 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1361.9034 1390.0864 1390.8011 Red. masses -- 3.2284 8.7565 7.6353 Frc consts -- 3.5280 9.9693 8.7018 IR Inten -- 290.3927 450.9583 0.0286 Raman Activ -- 65.1219 430.8899 1.1279 Depolar (P) -- 0.2083 0.3213 0.7500 Depolar (U) -- 0.3448 0.4863 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.00 -0.07 0.04 0.00 0.19 -0.17 0.00 2 6 -0.05 0.09 0.00 0.04 -0.05 0.00 -0.20 -0.15 0.00 3 6 0.31 0.00 0.00 -0.13 0.00 0.00 0.00 0.43 0.00 4 1 -0.38 -0.09 0.00 0.14 0.00 0.00 0.02 -0.03 0.00 5 6 -0.08 0.00 0.00 -0.13 0.00 0.00 0.00 0.37 0.00 6 6 0.10 0.05 0.00 -0.07 -0.04 0.00 -0.19 -0.17 0.00 7 6 -0.05 -0.09 0.00 0.04 0.05 0.00 0.20 -0.15 0.00 8 1 -0.31 0.20 0.00 0.33 -0.20 0.00 0.05 -0.10 0.00 9 7 -0.17 0.00 0.00 0.08 0.00 0.00 0.00 -0.09 0.00 10 1 -0.34 0.09 0.00 0.20 -0.05 0.00 -0.40 0.16 0.00 11 1 -0.34 -0.09 0.00 0.20 0.05 0.00 0.40 0.16 0.00 12 1 -0.31 -0.20 0.00 0.33 0.20 0.00 -0.05 -0.10 0.00 13 1 -0.38 0.09 0.00 0.14 0.00 0.00 -0.02 -0.03 0.00 14 7 0.11 0.00 0.00 0.55 0.00 0.00 0.00 0.03 0.00 15 8 -0.03 -0.04 0.00 -0.20 -0.25 0.00 -0.03 -0.03 0.00 16 8 -0.03 0.04 0.00 -0.20 0.25 0.00 0.03 -0.03 0.00 31 32 33 A A A Frequencies -- 1493.0104 1554.7722 1599.6864 Red. masses -- 3.4025 2.6628 10.0656 Frc consts -- 4.4687 3.7925 15.1761 IR Inten -- 0.9176 41.4609 103.5720 Raman Activ -- 1.2674 27.1788 5.3630 Depolar (P) -- 0.7500 0.4802 0.7500 Depolar (U) -- 0.8571 0.6489 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.00 0.00 -0.05 0.09 0.00 -0.03 0.17 0.00 2 6 0.18 -0.04 0.00 -0.14 -0.10 0.00 -0.13 -0.16 0.00 3 6 0.00 0.14 0.00 0.21 0.00 0.00 0.00 -0.33 0.00 4 1 -0.15 -0.26 0.00 0.40 0.20 0.00 0.22 0.05 0.00 5 6 0.00 0.14 0.00 0.15 0.00 0.00 0.00 0.22 0.00 6 6 0.22 0.00 0.00 -0.05 -0.09 0.00 0.03 0.17 0.00 7 6 -0.18 -0.04 0.00 -0.14 0.10 0.00 0.13 -0.16 0.00 8 1 0.37 -0.36 0.00 0.40 -0.15 0.00 0.17 0.07 0.00 9 7 0.00 -0.06 0.00 -0.06 0.00 0.00 0.00 0.06 0.00 10 1 -0.19 0.06 0.00 -0.19 0.07 0.00 0.21 -0.07 0.00 11 1 0.19 0.06 0.00 -0.19 -0.07 0.00 -0.21 -0.07 0.00 12 1 -0.37 -0.36 0.00 0.40 0.15 0.00 -0.17 0.07 0.00 13 1 0.15 -0.26 0.00 0.40 -0.20 0.00 -0.22 0.05 0.00 14 7 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.53 0.00 15 8 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.12 -0.23 0.00 16 8 0.02 -0.03 0.00 -0.01 0.01 0.00 0.12 -0.23 0.00 34 35 36 A A A Frequencies -- 1654.6083 1662.2754 1686.3189 Red. masses -- 8.7772 2.8659 1.5514 Frc consts -- 14.1578 4.6657 2.5993 IR Inten -- 109.5283 66.4061 347.3058 Raman Activ -- 2.9515 53.9789 59.0272 Depolar (P) -- 0.7500 0.5447 0.4917 Depolar (U) -- 0.8571 0.7053 0.6592 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.17 0.00 0.19 -0.04 0.00 -0.07 0.02 0.00 2 6 0.08 0.22 0.00 -0.18 -0.04 0.00 0.05 0.02 0.00 3 6 0.00 0.28 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 4 1 -0.26 0.04 0.00 0.13 0.15 0.00 -0.05 -0.05 0.00 5 6 0.00 -0.42 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 6 6 -0.07 -0.17 0.00 0.19 0.04 0.00 -0.07 -0.02 0.00 7 6 -0.08 0.22 0.00 -0.18 0.04 0.00 0.05 -0.02 0.00 8 1 -0.27 0.02 0.00 -0.19 0.17 0.00 0.07 -0.07 0.00 9 7 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 10 1 -0.16 0.05 0.00 0.46 -0.31 0.00 0.55 -0.40 0.00 11 1 0.16 0.05 0.00 0.46 0.31 0.00 0.55 0.40 0.00 12 1 0.27 0.02 0.00 -0.19 -0.17 0.00 0.07 0.07 0.00 13 1 0.26 0.04 0.00 0.13 -0.15 0.00 -0.05 0.05 0.00 14 7 0.00 0.41 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 15 8 -0.06 -0.15 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 16 8 0.06 -0.15 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 3188.5087 3189.2949 3249.7012 Red. masses -- 1.0902 1.0900 1.0920 Frc consts -- 6.5301 6.5325 6.7943 IR Inten -- 14.7237 14.8768 0.0114 Raman Activ -- 72.0742 118.9286 22.1538 Depolar (P) -- 0.7500 0.1506 0.7492 Depolar (U) -- 0.8571 0.2618 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 -0.03 -0.05 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.06 0.00 0.04 -0.07 0.00 -0.36 0.61 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.05 0.00 -0.03 0.05 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.00 8 1 0.35 0.61 0.00 0.34 0.61 0.00 0.04 0.06 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.35 0.61 0.00 0.34 -0.61 0.00 -0.03 0.06 0.00 13 1 -0.03 -0.06 0.00 0.04 0.07 0.00 0.35 0.59 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3249.7283 3626.8080 3740.3253 Red. masses -- 1.0925 1.0454 1.1047 Frc consts -- 6.7980 8.1015 9.1058 IR Inten -- 1.7673 114.9114 33.0990 Raman Activ -- 107.4591 254.0793 73.4562 Depolar (P) -- 0.1847 0.1920 0.7500 Depolar (U) -- 0.3118 0.3222 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.35 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.09 0.00 10 1 0.00 0.00 0.00 0.36 0.61 0.00 -0.37 -0.60 0.00 11 1 0.00 0.00 0.00 0.36 -0.61 0.00 0.37 -0.60 0.00 12 1 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.36 -0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Molecular mass: 138.04293 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 461.355612195.853492657.20904 X 1.00000 0.00000 -0.00011 Y 0.00000 1.00000 0.00002 Z 0.00011 -0.00002 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) 0.18774 0.03944 0.03260 Rotational constants (GHZ): 3.91182 0.82189 0.67919 1 imaginary frequencies ignored. Zero-point vibrational energy 313344.6 (Joules/Mol) 74.89117 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.41 161.71 327.53 419.28 526.55 (Kelvin) 561.83 599.90 615.87 727.85 777.88 925.96 933.34 1010.89 1092.13 1179.31 1188.37 1218.73 1259.71 1391.87 1413.22 1472.27 1503.01 1642.71 1660.96 1750.53 1928.69 1959.47 2000.02 2001.05 2148.11 2236.97 2301.59 2380.61 2391.64 2426.23 4587.55 4588.68 4675.59 4675.63 5218.16 5381.49 Zero-point correction= 0.119347 (Hartree/Particle) Thermal correction to Energy= 0.127275 Thermal correction to Enthalpy= 0.128219 Thermal correction to Gibbs Free Energy= 0.086249 Sum of electronic and zero-point Energies= -491.988768 Sum of electronic and thermal Energies= -491.980840 Sum of electronic and thermal Enthalpies= -491.979895 Sum of electronic and thermal Free Energies= -492.021866 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.866 30.336 88.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.679 Rotational 0.889 2.981 29.378 Vibrational 78.089 24.375 18.277 Vibration 1 0.599 1.965 3.973 Vibration 2 0.607 1.939 3.227 Vibration 3 0.651 1.799 1.897 Vibration 4 0.687 1.690 1.466 Vibration 5 0.739 1.542 1.097 Vibration 6 0.758 1.490 0.998 Vibration 7 0.780 1.433 0.902 Vibration 8 0.790 1.409 0.865 Vibration 9 0.861 1.237 0.644 Vibration 10 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.212945D-39 -39.671733 -91.347541 Total V=0 0.167422D+16 15.223812 35.054122 Vib (Bot) 0.568737D-53 -53.245088 -122.601346 Vib (Bot) 1 0.268499D+01 0.428942 0.987676 Vib (Bot) 2 0.182135D+01 0.260393 0.599578 Vib (Bot) 3 0.866091D+00 -0.062437 -0.143766 Vib (Bot) 4 0.655721D+00 -0.183281 -0.422020 Vib (Bot) 5 0.498832D+00 -0.302045 -0.695485 Vib (Bot) 6 0.459592D+00 -0.337628 -0.777416 Vib (Bot) 7 0.422106D+00 -0.374578 -0.862498 Vib (Bot) 8 0.407667D+00 -0.389695 -0.897306 Vib (Bot) 9 0.323182D+00 -0.490553 -1.129541 Vib (Bot) 10 0.292859D+00 -0.533341 -1.228064 Vib (V=0) 0.447153D+02 1.650456 3.800316 Vib (V=0) 1 0.323115D+01 0.509357 1.172837 Vib (V=0) 2 0.238873D+01 0.378168 0.870764 Vib (V=0) 3 0.150006D+01 0.176108 0.405503 Vib (V=0) 4 0.132460D+01 0.122086 0.281113 Vib (V=0) 5 0.120628D+01 0.081449 0.187543 Vib (V=0) 6 0.117914D+01 0.071564 0.164781 Vib (V=0) 7 0.115435D+01 0.062337 0.143537 Vib (V=0) 8 0.114513D+01 0.058855 0.135518 Vib (V=0) 9 0.109535D+01 0.039555 0.091078 Vib (V=0) 10 0.107945D+01 0.033204 0.076455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637494D+08 7.804476 17.970471 Rotational 0.587325D+06 5.768879 13.283334 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106643 -0.000058112 -0.000001757 2 6 -0.000226571 0.000166102 0.000003923 3 6 0.000288701 -0.000001564 0.000016512 4 1 -0.000007341 0.000071592 0.000000376 5 6 0.000392172 -0.000002324 0.000025058 6 6 -0.000105707 0.000059369 -0.000001931 7 6 -0.000228397 -0.000163443 0.000003701 8 1 -0.000003479 0.000060719 -0.000000191 9 7 -0.000025916 -0.000000951 -0.000041609 10 1 -0.000013660 -0.000001711 0.000013706 11 1 -0.000014121 0.000002825 0.000014413 12 1 -0.000004162 -0.000060681 -0.000000474 13 1 -0.000008086 -0.000071411 0.000000545 14 7 -0.000191535 0.000001458 -0.000113229 15 8 0.000125528 -0.000264932 0.000040558 16 8 0.000129220 0.000263064 0.000040400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392172 RMS 0.000118226 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000107( 1) -0.000058( 17) -0.000002( 33) 2 C -0.000227( 2) 0.000166( 18) 0.000004( 34) 3 C 0.000289( 3) -0.000002( 19) 0.000017( 35) 4 H -0.000007( 4) 0.000072( 20) 0.000000( 36) 5 C 0.000392( 5) -0.000002( 21) 0.000025( 37) 6 C -0.000106( 6) 0.000059( 22) -0.000002( 38) 7 C -0.000228( 7) -0.000163( 23) 0.000004( 39) 8 H -0.000003( 8) 0.000061( 24) 0.000000( 40) 9 N -0.000026( 9) -0.000001( 25) -0.000042( 41) 10 H -0.000014( 10) -0.000002( 26) 0.000014( 42) 11 H -0.000014( 11) 0.000003( 27) 0.000014( 43) 12 H -0.000004( 12) -0.000061( 28) 0.000000( 44) 13 H -0.000008( 13) -0.000071( 29) 0.000001( 45) 14 N -0.000192( 14) 0.000001( 30) -0.000113( 46) 15 O 0.000126( 15) -0.000265( 31) 0.000041( 47) 16 O 0.000129( 16) 0.000263( 32) 0.000040( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000392172 RMS 0.000118226 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 --- -0.01151 0.00245 0.00333 0.00677 0.01158 Eigenvalues --- 0.01630 0.01653 0.01933 0.02643 0.04304 Eigenvalues --- 0.05281 0.05654 0.05913 0.06979 0.07698 Eigenvalues --- 0.08458 0.09914 0.12111 0.12313 0.14219 Eigenvalues --- 0.17795 0.19596 0.20447 0.26897 0.27555 Eigenvalues --- 0.31070 0.31509 0.42649 0.45337 0.54621 Eigenvalues --- 0.69091 0.77736 0.87612 0.89126 1.02445 Eigenvalues --- 1.08198 1.14063 1.21224 1.22958 1.28911 Eigenvalues --- 1.30217 1.46302 Eigenvalue 1 out of range, new value = 0.011514 Eigenvector: 1 X1 0.00012 Y1 -0.00010 Z1 -0.05890 X2 0.00004 Y2 0.00000 Z2 -0.06867 X3 0.00004 Y3 0.00000 Z3 0.03858 X4 0.00004 Y4 0.00000 Z4 -0.06717 X5 0.00013 Y5 0.00000 Z5 -0.04683 X6 0.00012 Y6 0.00010 Z6 -0.05890 X7 0.00004 Y7 0.00000 Z7 -0.06867 X8 0.00008 Y8 -0.00008 Z8 -0.02475 X9 0.00065 Y9 0.00002 Z9 0.59630 X10 -0.00161 Y10 -0.00095 Z10 -0.55138 X11 -0.00160 Y11 0.00090 Z11 -0.55141 X12 0.00008 Y12 0.00008 Z12 -0.02475 X13 0.00004 Y13 0.00000 Z13 -0.06716 X14 -0.00004 Y14 0.00000 Z14 0.02047 X15 0.00003 Y15 0.00001 Z15 0.05303 X16 0.00003 Y16 -0.00001 Z16 0.05303 Angle between quadratic step and forces= 63.12 degrees. Linear search not attempted -- first point. TrRot= 0.000145 -0.000001 -0.000136 0.000000 -0.000042 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.58748 -0.00011 0.00000 -0.00053 -0.00038 -2.58786 Y1 -2.28299 -0.00006 0.00000 0.00012 0.00012 -2.28288 Z1 -0.00026 0.00000 0.00000 0.00068 0.00043 0.00018 X2 0.02841 -0.00023 0.00000 -0.00062 -0.00048 0.02793 Y2 -2.29764 0.00017 0.00000 0.00067 0.00067 -2.29698 Z2 0.00015 0.00000 0.00000 0.00047 0.00033 0.00048 X3 -3.93650 0.00029 0.00000 -0.00008 0.00006 -3.93644 Y3 0.02254 0.00000 0.00000 0.00000 0.00000 0.02254 Z3 -0.00052 0.00002 0.00000 0.00016 -0.00014 -0.00066 X4 1.07866 -0.00001 0.00000 -0.00059 -0.00045 1.07821 Y4 -4.05470 0.00007 0.00000 0.00080 0.00080 -4.05390 Z4 0.00038 0.00000 0.00000 0.00032 0.00023 0.00061 X5 1.34435 0.00039 0.00000 0.00070 0.00084 1.34519 Y5 -0.00770 0.00000 0.00000 -0.00001 -0.00001 -0.00770 Z5 0.00032 0.00003 0.00000 0.00016 0.00008 0.00040 X6 -2.56117 -0.00011 0.00000 -0.00053 -0.00038 -2.56155 Y6 2.31248 0.00006 0.00000 -0.00011 -0.00011 2.31236 Z6 -0.00034 0.00000 0.00000 0.00066 0.00041 0.00007 X7 0.05471 -0.00023 0.00000 -0.00063 -0.00049 0.05423 Y7 2.29717 -0.00016 0.00000 -0.00066 -0.00066 2.29651 Z7 0.00005 0.00000 0.00000 0.00046 0.00032 0.00038 X8 -3.61989 0.00000 0.00000 -0.00068 -0.00053 -3.62042 Y8 -4.05901 0.00006 0.00000 0.00040 0.00040 -4.05861 Z8 -0.00044 0.00000 0.00000 0.00061 0.00032 -0.00011 X9 -6.52093 -0.00003 0.00000 -0.00024 -0.00009 -6.52103 Y9 0.03734 0.00000 0.00000 0.00000 0.00000 0.03734 Z9 -0.00148 -0.00004 0.00000 -0.00281 -0.00322 -0.00470 X10 -7.51608 -0.00001 0.00000 -0.00035 -0.00021 -7.51628 Y10 -1.58468 0.00000 0.00000 0.00006 0.00005 -1.58463 Z10 0.00223 0.00001 0.00000 0.00129 0.00083 0.00306 X11 -7.49744 -0.00001 0.00000 -0.00035 -0.00021 -7.49764 Y11 1.67064 0.00000 0.00000 -0.00005 -0.00005 1.67059 Z11 0.00206 0.00001 0.00000 0.00138 0.00093 0.00299 X12 -3.57318 0.00000 0.00000 -0.00068 -0.00053 -3.57371 Y12 4.10019 -0.00006 0.00000 -0.00039 -0.00039 4.09980 Z12 -0.00057 0.00000 0.00000 0.00056 0.00027 -0.00029 X13 1.12502 -0.00001 0.00000 -0.00060 -0.00045 1.12456 Y13 4.04208 -0.00007 0.00000 -0.00080 -0.00080 4.04129 Z13 0.00021 0.00000 0.00000 0.00030 0.00021 0.00043 X14 4.09148 -0.00019 0.00000 0.00040 0.00054 4.09202 Y14 -0.02343 0.00000 0.00000 0.00000 0.00000 -0.02343 Z14 0.00082 -0.00011 0.00000 -0.00066 -0.00062 0.00019 X15 5.19650 0.00013 0.00000 0.00122 0.00137 5.19787 Y15 2.03245 -0.00026 0.00000 -0.00065 -0.00065 2.03181 Z15 0.00020 0.00004 0.00000 -0.00026 -0.00018 0.00002 X16 5.17288 0.00013 0.00000 0.00124 0.00138 5.17427 Y16 -2.09183 0.00026 0.00000 0.00064 0.00064 -2.09119 Z16 0.00035 0.00004 0.00000 -0.00031 -0.00023 0.00012 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.003219 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-1.051400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H6N2O2|PCUSER|19-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||p-Nitroaniline||0,1|C,-1.369232 9158,-1.2081089031,-0.0001358689|C,0.0150329643,-1.2158597719,0.000077 8725|C,-2.0831067791,0.0119271866,-0.0002758129|H,0.570802487,-2.14565 30105,0.000199841|C,0.7114008437,-0.004072128,0.0001681529|C,-1.355310 2244,1.2237092246,-0.0001810407|C,0.0289538424,1.2156094302,0.00002838 29|H,-1.9155638446,-2.1479344379,-0.0002305141|N,-3.4507293888,0.01975 77454,-0.0007838153|H,-3.9773359527,-0.8385780465,0.0011819054|H,-3.96 74730529,0.8840659846,0.0010908459|H,-1.8908441295,2.1697287549,-0.000 3011501|H,0.5953331362,2.1389780034,0.0001114657|N,2.1651184327,-0.012 3967585,0.000432032|O,2.7498709928,1.0755283822,0.0001043561|O,2.73737 04682,-1.1069483768,0.0001856407||Version=x86-Win32-G03RevB.04|State=1 -A|HF=-492.1081147|RMSD=8.638e-009|RMSF=1.182e-004|Dipole=-2.9927397,0 .017136,0.0025631|DipoleDeriv=-0.6051377,0.0352335,-0.0000564,0.551630 1,0.0544585,0.0001665,0.0000741,0.0000565,-0.2060229,0.5439393,0.08851 09,0.0001229,0.2708999,0.0860405,0.0000057,-0.0000225,0.000013,-0.0417 869,1.9516016,-0.0108629,0.0006092,-0.0108631,0.0543435,0.000006,0.001 0816,0.000003,0.2512883,0.0947428,0.0483411,-0.0000041,0.0271337,0.047 5201,0.0000088,-0.0000139,0.0000162,0.1207111,-1.101564,0.0051864,-0.0 001387,0.0051868,-0.1958386,0.0000055,-0.0002201,0.0000062,0.0070113,- 0.6117713,-0.0276043,-0.0000597,-0.5440016,0.061091,-0.0001742,0.00011 2,-0.0000654,-0.206023,0.5397651,-0.0937068,0.000125,-0.2760959,0.0902 166,-0.0000117,-0.0000058,-0.0000212,-0.0417868,-0.0201231,-0.0866895, -0.0000105,-0.0768126,-0.0474366,0.0000031,0.000031,0.0000052,0.123507 4,-1.7847475,0.0096225,-0.0009577,0.0096234,-0.1042193,-0.0000235,-0.0 047099,-0.0000003,-0.6941779,0.2147094,0.0361286,0.0001612,0.0849041,0 .1302625,0.0002052,0.0016858,0.0004084,0.352665,0.2133128,-0.0370801,0 .0001634,-0.0858559,0.1316595,-0.0001866,0.0016699,-0.0004084,0.352665 4,-0.0182547,0.0863554,-0.0000133,0.0764784,-0.049305,0.0000025,0.0000 291,-0.0000012,0.1235074,0.0938718,-0.0488722,-0.0000022,-0.0276646,0. 04839,-0.0000064,-0.0000176,-0.0000111,0.1207111,2.4769278,-0.0066143, 0.0002648,-0.0066155,1.3216799,-0.0000439,0.0001576,-0.0000403,0.29288 95,-0.9980236,-0.3081331,-0.0000915,-0.4559513,-0.8100434,-0.0001374,0 .0000907,0.0001604,-0.2775795,-0.9892487,0.3101848,-0.0001125,0.458004 1,-0.8188191,0.0001806,0.000058,-0.0001209,-0.2775794|Polar=140.422811 3,-0.2924544,89.3360534,0.0110493,-0.001539,28.9699184|PolarDeriv=12.2 531696,-0.2026432,-1.7037181,0.0037665,0.000964,-0.2224572,-9.7466167, 2.1053859,1.2616831,-0.0013883,0.0003966,-0.3029406,-0.0028423,-0.0008 044,-0.0014967,-1.2095155,-2.3672433,-0.0003479,-18.495964,-0.1051851, 2.9781571,-0.0035413,-0.0005227,0.0605377,-11.0511034,-0.8932506,-0.50 49482,-0.002068,-0.0007146,-0.2787945,-0.0027326,0.0002303,-0.0005228, 0.5449453,-1.9976069,0.0000306,-15.2934304,0.0579209,-1.1991008,-0.002 2923,-0.0000096,-0.6057316,0.0419856,-3.9790525,0.0524252,0.0001381,0. 0024823,0.0034678,-0.0008095,0.0001095,0.0073076,-2.8400559,0.0162591, 0.0046246,2.4868751,-1.5159034,2.1611496,0.0002495,-0.0002257,0.230069 6,-0.4368279,2.680777,-6.4223486,-0.000069,0.0005383,-0.3311088,0.0013 536,-0.0001143,0.0009274,0.6251968,-1.3587951,0.0005145,44.5822636,-0. 2644323,-2.0622753,0.0070088,0.0000035,0.2112514,-0.2499411,0.4655965, 0.0064976,0.0000561,0.0010734,-0.0012095,-0.0033798,0.0001155,-0.00058 35,4.2335903,-0.0242393,0.0009644,12.3673162,0.0654346,-1.7214037,0.00 37852,-0.0008867,-0.2189733,9.6524193,1.97817,-1.2888223,0.001231,0.00 04757,0.3054674,-0.0035205,0.0007504,-0.0012863,-1.1823308,2.3809393,- 0.0005838,-18.3632568,0.3394136,2.9787726,-0.0035295,0.0004614,0.06372 5,11.2402626,-1.0177289,0.4927032,0.002153,-0.0006454,0.2780845,-0.003 346,-0.0001837,-0.0003811,0.5677803,1.9912393,-0.0001289,-3.0759591,-2 .937555,-2.8744294,0.000009,-0.0002368,-0.1913495,-2.5498945,-3.466498 3,-7.5555426,-0.0003911,-0.0008149,-0.2790786,0.0006317,0.0000158,-0.0 001711,-0.8692679,-1.5718266,-0.0007008,9.9936686,-0.0271636,1.6177113 ,-0.0165797,-0.0000881,0.1559179,-0.0156304,3.6309934,-0.0508321,-0.00 05029,-0.0123941,-0.0008921,-0.003595,-0.0005722,-0.0225668,-5.1323534 ,0.0293896,-0.0176393,-8.1111017,-2.4007286,-1.4911461,0.0075941,0.001 2582,0.0496854,-7.4687348,-4.0813913,-3.3621443,0.0060811,0.0048814,0. 0262395,0.007455,0.0087935,0.0087562,-0.71362,-1.0138142,0.0060461,-7. 9702784,2.4284651,-1.5073143,0.0072395,-0.0011194,0.0493818,7.4664825, -4.1554136,3.4736231,-0.0056864,0.0046804,-0.026807,0.0066855,-0.00839 35,0.008745,-0.7019547,1.0219139,0.0057992,-2.9801741,2.899875,-2.8541 165,-0.0000732,0.0002903,-0.1881417,2.5054621,-3.4417093,7.66745,0.000 4493,-0.0009767,0.2812512,0.0006077,0.0000412,-0.0002641,-0.8512136,1. 5816767,-0.0007626,2.5270749,1.543149,2.1991751,0.0001968,0.0001576,0. 2338455,0.4700998,2.7311167,6.3354191,-0.0000096,0.0003396,0.3284526,0 .0013748,0.000049,0.0007645,0.6407148,1.3515486,0.0003879,-54.3955548, 0.2880796,0.1250553,-0.0073979,0.0000959,-0.319106,0.2633571,-4.209293 ,0.0474745,0.0001785,0.001642,0.0018282,0.0267741,0.0000213,0.0026142, -0.8887308,0.0050871,0.0033776,22.4743772,5.0267266,1.6563691,0.001618 1,-0.0003522,0.3461442,31.041464,5.6569747,6.5906119,0.0040289,-0.0006 52,0.0803699,-0.0134055,-0.0009179,-0.0009401,3.9066637,3.1631163,-0.0 010389,22.000974,-5.1954532,1.6971141,0.0019465,0.0002101,0.3452007,-3 1.1627841,5.9953233,-6.7432496,-0.0042008,-0.0003121,-0.0843299,-0.011 2514,0.0008596,-0.0009024,3.8701514,-3.2076445,-0.0005428|HyperPolar=1 514.3154757,-10.3344873,-145.211416,2.4950923,0.4622578,0.0013501,0.03 11004,-2.1443521,0.0122784,0.0033309|PG=C01 [X(C6H6N2O2)]|NImag=1||0.7 3479216,0.04109641,0.68955609,0.00010680,-0.00000173,0.11581454,-0.375 81856,-0.03015985,-0.00005789,0.72785310,0.03036249,-0.12783395,0.0000 0642,-0.04049405,0.72655606,-0.00005503,0.00000120,-0.05231483,0.00010 323,-0.00002242,0.13543839,-0.15402868,0.09406530,-0.00000737,-0.03280 700,0.03061678,-0.00000068,0.75165947,0.03255459,-0.26641296,0.0000097 7,0.07419953,0.03787401,0.00000705,-0.00039319,0.68297492,-0.00000847, 0.00000678,-0.06707987,-0.00001129,0.00000686,0.00062852,0.00003225,-0 .00001194,0.16267932,-0.01042879,0.02636078,-0.00000384,-0.13135398,0. 12811163,-0.00001985,-0.00471723,-0.00138953,-0.00000266,0.13714030,-0 .00215907,0.00605988,-0.00000065,0.12609025,-0.27759020,0.00002919,-0. 00144858,0.00110657,-0.00000045,-0.13769675,0.29116633,-0.00000102,0.0 0000407,0.00363230,-0.00002080,0.00002763,-0.03888348,-0.00000254,0.00 000063,0.00834141,0.00002282,-0.00003122,0.02695995,-0.03925207,-0.019 53708,-0.00000498,-0.14674290,-0.10517680,-0.00001618,0.01543188,-0.00 046425,0.00001494,0.01335574,0.01471435,0.00000244,0.57009777,-0.06759 512,0.02762362,-0.00000652,-0.05319356,-0.28779403,-0.00000537,-0.0004 6426,-0.06565325,0.00000081,-0.01258997,-0.01940977,-0.00000044,0.0010 4036,0.75188141,-0.00000489,-0.00000638,0.00682951,-0.00002043,-0.0000 1095,-0.06008281,0.00000266,0.00000120,-0.00610260,0.00000220,0.000003 27,0.00506923,0.00005872,-0.00001423,0.12504185,0.05244268,-0.01406921 ,0.00000668,-0.03944824,-0.02750052,-0.00000468,-0.15549320,-0.0338248 8,-0.00000669,-0.00074790,-0.00068986,-0.00000048,-0.03824570,0.068349 41,-0.00000735,0.73384484,0.01298326,-0.04239241,0.00000354,-0.0171227 8,-0.01470188,-0.00000253,-0.09533558,-0.26494874,0.00000134,-0.000624 65,0.00038233,-0.00000050,0.02029136,0.02661724,0.00000564,-0.04160337 ,0.69050338,0.00000630,-0.00000222,0.00823986,-0.00000359,-0.00000280, -0.00436194,-0.00000430,-0.00000219,-0.06707987,-0.00000006,0.00000006 ,-0.00032476,-0.00000521,0.00000584,0.00682951,0.00010527,-0.00001826, 0.11581453,-0.03893409,0.01740026,-0.00000405,0.05016605,0.01961570,0. 00000676,-0.03399785,-0.07337652,-0.00000885,-0.00208011,-0.00410605,- 0.00000086,-0.14494830,0.05155801,-0.00002239,-0.37578788,0.03299917,- 0.00005834,0.72877954,0.02777800,-0.01521604,0.00000342,-0.02082546,-0 .05548133,-0.00000152,-0.02979377,0.03906483,-0.00000783,-0.00327048,- 0.00310743,-0.00000075,0.10354121,-0.28958914,0.00002064,-0.02752319,- 0.12786415,-0.00000336,0.04046856,0.72562944,-0.00000561,0.00000296,-0 .00436194,0.00000740,0.00000385,0.00883646,0.00000034,-0.00000861,0.00 062852,-0.00000092,-0.00000072,0.00403133,-0.00002004,0.00001500,-0.06 008273,-0.00005313,0.00000216,-0.05231485,0.00010041,-0.00000251,0.135 43836,-0.12764953,-0.11937082,-0.00001417,-0.01284020,-0.02958295,-0.0 0000264,0.00945628,0.01476064,0.00000011,0.00122958,0.00019308,0.00000 122,-0.00459655,0.00235923,-0.00000245,-0.00138149,0.00283226,-0.00000 098,-0.00092712,0.00074498,-0.00000034,0.13428149,-0.11905378,-0.26911 533,-0.00002089,0.00130883,0.00417345,0.00000010,-0.01748188,-0.019683 55,-0.00000260,-0.00016009,0.00081918,0.,0.00063749,0.00187000,-0.0000 0021,0.00408806,-0.00289335,0.00000092,0.00119042,-0.00007231,0.000000 26,0.12922809,0.28424079,-0.00001675,-0.00002496,-0.03123325,-0.000001 95,-0.00000398,0.00104719,0.00000070,0.00000634,0.00323562,0.00000089, -0.00000006,-0.00459447,-0.00000149,0.00000053,0.00718544,-0.00000179, 0.00000017,0.00441309,0.00000055,-0.00000026,-0.00004290,0.00001740,0. 00002393,0.02255722,-0.04400347,0.01826212,-0.00001809,0.01105513,0.00 100264,0.00000181,-0.36499727,0.00133286,-0.00014495,-0.00023375,-0.00 005334,-0.00000065,-0.01744222,0.00014060,-0.00000032,-0.04477538,-0.0 1773257,-0.00001689,0.01111486,-0.00124910,0.00000207,0.00246270,-0.00 110867,-0.00000135,0.78895864,0.04966992,0.00147387,0.00001524,-0.0064 6450,-0.01040717,0.00000545,0.00133291,-0.13221959,0.00000501,0.001369 29,0.00023447,0.00000022,0.00014060,0.00711402,-0.00000013,-0.04914035 ,0.00224568,-0.00001452,0.00621804,-0.01046688,-0.00000489,0.00076165, 0.00179091,-0.00000525,0.00045400,0.86862965,-0.00003548,0.00003998,0. 00978827,0.00002912,-0.00000256,0.00371981,0.00017151,0.00000377,-0.03 526318,0.00000122,0.00000011,0.00000640,-0.00004713,0.00000042,-0.0004 7648,-0.00003389,-0.00003967,0.00978832,0.00002956,0.00000267,0.003719 81,-0.00000045,0.00000212,-0.00260185,-0.00110249,-0.00003794,0.001217 03,0.00246850,-0.00223057,-0.00000609,-0.00065410,0.00005243,-0.000004 03,-0.01389447,-0.03272014,0.00007321,-0.00000314,0.00000653,0.0000003 3,0.00080030,0.00036672,0.00000056,-0.00507710,0.00353242,0.00000406,0 .00003343,-0.00202732,-0.00000229,-0.00018748,0.00173063,0.00000351,-0 .17761447,-0.17178527,0.00049616,0.17988362,0.00317519,0.00146609,-0.0 0000212,-0.00101487,-0.00057547,-0.00000551,-0.00189785,0.00582595,-0. 00001209,0.00008008,0.00000537,0.00000028,0.00143588,0.00001551,-0.000 00019,0.00237027,0.00182044,0.00000525,-0.00074917,0.00034486,0.000000 13,-0.00052725,-0.00052392,0.00000402,-0.16989432,-0.36390184,0.000671 62,0.18544112,0.37091425,0.00001079,-0.00000766,-0.00188974,-0.0000042 1,-0.00000015,-0.00078541,-0.00009451,-0.00005014,-0.00531905,0.000000 11,0.00000006,0.00012169,0.00001403,-0.00000449,0.00012710,0.00000372, 0.00001215,0.00300239,-0.00001517,0.00000025,0.00225752,0.00000220,-0. 00000278,0.00048360,0.00065513,0.00087172,0.00650051,-0.00050285,-0.00 074192,0.00175803,-0.00514376,-0.00345267,0.00000397,0.00006525,0.0020 3052,-0.00000226,-0.01349548,0.03294137,0.00007037,-0.00040793,-0.0001 1587,-0.00000023,0.00077956,-0.00037547,0.00000056,0.00245756,0.002219 22,-0.00000606,-0.00064307,-0.00005166,-0.00000389,0.00015050,0.000230 58,0.00000039,-0.17372768,0.16960963,0.00047051,0.01472155,-0.01786525 ,-0.00006217,0.17566303,-0.00229053,0.00188711,-0.00000512,0.00075238, 0.00031303,0.00000008,0.00211904,0.00542706,0.00000998,-0.00001082,0.0 0002231,0.00000021,-0.00144463,0.00003625,0.00000018,-0.00318654,0.001 47703,0.00000204,0.00101565,-0.00058649,0.00000546,-0.00014501,0.00025 041,-0.00000073,0.16771873,-0.36779219,-0.00063802,0.01751831,-0.01557 283,-0.00007739,-0.18320728,0.37513829,0.00000379,-0.00001194,0.003002 39,-0.00001486,-0.00000011,0.00225752,-0.00009279,0.00004973,-0.005319 09,-0.00000057,0.00000001,-0.00041355,0.00001387,0.00000422,0.00012710 ,0.00001097,0.00000731,-0.00188975,-0.00000416,0.00000028,-0.00078541, -0.00000007,-0.00000076,-0.00070091,0.00062606,-0.00083948,0.00650131, -0.00006302,0.00007915,-0.00500977,-0.00047516,0.00070850,0.00175728,- 0.00146093,-0.00284866,-0.00000087,-0.00094916,-0.00073494,-0.00000031 ,0.00948362,-0.01509463,0.00000061,0.00004558,0.00010664,0.00000016,-0 .00463002,-0.00228480,-0.00000227,-0.12493824,0.11771986,-0.00001698,- 0.01251424,0.02977404,-0.00000360,0.00063516,-0.00081165,-0.00000005,0 .00246658,-0.00076939,-0.00000040,0.00014953,0.00014617,-0.00000006,-0 .00020130,0.00052355,0.00000211,0.13134198,-0.00410446,-0.00281392,-0. 00000065,-0.00118038,-0.00005026,-0.00000027,0.01714789,-0.01971088,0. 00000327,0.00007896,0.00000885,0.00000002,-0.00056306,0.00190346,0.000 00037,0.11740282,-0.27182663,0.00002766,-0.00111774,0.00384749,-0.0000 0011,0.00079209,-0.00107281,0.00000022,0.00110093,0.00178702,-0.000002 25,-0.00022943,0.00025138,0.00000076,-0.00173432,-0.00051010,0.0000026 8,-0.12747725,0.28718032,-0.00000163,0.00000019,0.00441309,0.00000066, 0.00000031,-0.00004290,-0.00000030,-0.00000545,0.00323562,0.00000018,- 0.00000003,-0.00076090,-0.00000146,-0.00000039,0.00718543,-0.00001906, 0.00003166,-0.03123324,-0.00000199,0.00000385,0.00104718,-0.00000009,- 0.00000015,0.00009168,-0.00000126,0.00000493,-0.00260186,0.00000042,0. 00000068,-0.00070092,0.00000341,-0.00000400,0.00048361,0.00002049,-0.0 0003142,0.02255722,-0.00073269,0.00063742,-0.00000008,-0.00199579,0.00 325775,-0.00000107,-0.00468398,0.00145584,-0.00000262,0.00079084,0.000 92117,-0.00000016,0.01332714,0.01221513,0.00000171,-0.01070372,-0.0261 6885,-0.00000283,-0.13428373,-0.12975268,-0.00001482,0.00004345,-0.000 07936,0.00000018,-0.00024875,-0.00136376,0.00000131,-0.00040643,0.0000 1573,-0.00000061,-0.00000413,-0.00007997,0.00000012,0.00122915,0.00015 540,0.00000083,0.14031356,0.00070262,0.00036713,-0.00000009,0.00409332 ,-0.00319175,0.00000103,0.00151488,0.00107332,0.00000079,-0.00094096,- 0.00093741,-0.00000013,-0.01508923,-0.01938118,-0.00000230,0.00235102, 0.00633480,0.00000061,-0.12773134,-0.27466069,-0.00001916,-0.00010704, 0.00001098,0.,0.00005888,0.00024948,-0.00000014,0.00012078,0.00002081, -0.00000002,-0.00000642,0.00000636,-0.00000006,-0.00019778,0.00081961, -0.00000017,0.13942423,0.28799319,-0.00000050,0.00000048,-0.00032476,- 0.00000102,0.00000099,0.00403134,-0.00000249,-0.00000029,0.00834140,-0 .00000014,0.00000020,0.00085048,0.00000277,0.00000159,0.00506923,-0.00 000122,-0.00000426,0.00363229,-0.00001557,-0.00001761,-0.03888343,0.00 000017,-0.00000005,-0.00076090,-0.00000073,-0.00000026,0.00000640,-0.0 0000024,-0.00000023,-0.00041355,0.00000033,-0.00000027,0.00012169,0.00 000117,-0.00000016,-0.00459446,0.00001735,0.00002004,0.02695989,0.0137 0131,-0.00833590,0.00000095,-0.04223013,-0.02244570,-0.00000503,-0.016 58536,0.00006595,-0.00001350,0.00156685,0.00385325,-0.00000060,-0.1374 0130,0.00014195,-0.00003642,0.01385134,0.00809534,0.00000029,-0.041661 56,0.02308718,-0.00000604,0.00057927,0.00053513,-0.00000017,0.01584180 ,-0.00008936,0.00004432,-0.00060398,-0.00141918,-0.00001358,-0.0005873 9,0.00142603,-0.00001344,0.00059607,-0.00053990,-0.00000017,0.00153006 ,-0.00391367,-0.00000031,0.66551763,-0.00500368,-0.00715527,-0.0000006 3,-0.02654239,0.01435759,-0.00000840,0.00006599,-0.00506523,0.00000011 ,-0.00070206,-0.00374620,-0.00000031,0.00014205,-0.11259384,0.00000107 ,0.00476310,-0.00730526,0.00000118,0.02718392,0.01378915,0.00000765,-0 .00200620,0.00017921,0.00000020,-0.00008938,0.00023478,-0.00000023,-0. 00002280,0.00001040,-0.00000043,0.00002965,-0.00000619,0.00000057,0.00 200142,0.00016242,-0.00000014,0.00064165,-0.00370938,0.00000029,0.0016 8537,0.95988235,0.00000184,-0.00000190,0.00683552,-0.00000440,-0.00000 128,-0.00531814,-0.00000150,0.00000016,-0.00160527,0.00000086,-0.00000 028,-0.00435469,0.00000562,0.00000069,-0.07147971,0.00000168,0.0000024 7,0.00683553,-0.00000522,0.00000042,-0.00531820,-0.00000031,0.00000013 ,0.00169085,0.00000100,-0.00000008,-0.00030639,0.00000039,0.00000160,- 0.00010174,0.00000035,-0.00000160,-0.00010174,-0.00000039,-0.00000011, 0.00169086,0.00000078,0.00000036,-0.00435469,-0.00007613,-0.00002579,0 .22808859,-0.00418323,-0.00027229,-0.00000087,-0.00282709,0.00774057,0 .,0.00434852,-0.00184686,0.00000380,0.00030008,-0.00029248,0.00000036, -0.04078095,-0.05021872,0.00001691,-0.00184407,-0.00243243,0.00000004, -0.00138390,-0.00323207,0.00000029,-0.00101247,-0.00006012,-0.00000017 ,-0.00444800,0.00030220,-0.00001199,0.00023213,0.00033422,0.00000340,0 .00014852,-0.00037566,0.00000382,-0.00024427,0.00019712,0.00000010,-0. 00446266,-0.00058279,0.00000015,-0.23905938,-0.18208738,0.00004484,0.2 4914798,-0.00225043,0.00239976,-0.00000042,0.00149518,0.00338300,0.000 00110,0.00422324,0.00015989,0.00000344,0.00138571,0.00124896,0.0000005 4,-0.03927543,-0.01080567,0.00001161,-0.00411223,0.00018153,-0.0000003 5,0.01085393,-0.00911930,-0.00000043,-0.00018761,-0.00003048,-0.000000 09,-0.00367682,0.00053354,-0.00001098,0.00030936,0.00031051,0.00000335 ,0.00005634,-0.00040792,0.00000325,-0.00025140,0.00005748,0.00000009,0 .00009500,0.00374339,0.,-0.16962815,-0.42251420,0.00006770,0.21778338, 0.53989032,-0.00000085,0.00000075,-0.00089230,0.00000145,-0.00000049,0 .00429400,-0.00000063,-0.00000085,0.00033926,-0.00000030,-0.00000016,0 .00047237,-0.00000648,0.00000338,0.01737992,0.00000097,-0.00000033,-0. 00045880,-0.00000212,0.00000191,0.00153626,0.00000026,0.,-0.00069721,0 .00000045,0.00000006,0.00000095,-0.00000012,-0.00000038,-0.00000136,-0 .00000002,0.00000031,-0.00002932,0.00000016,0.,-0.00007320,0.00000010, -0.00000086,-0.00015331,0.00006684,0.00010084,-0.07610046,-0.00005936, -0.00009654,0.02850806,-0.00176886,0.00245479,-0.00000008,-0.00147239, 0.00314445,-0.00000004,0.00432074,0.00179923,0.00000374,-0.00445613,0. 00067671,0.00000001,-0.03975238,0.05055048,0.00001318,-0.00415349,0.00 034734,-0.00000073,-0.00293203,-0.00766826,0.00000018,-0.00024361,-0.0 0019367,0.00000009,-0.00440871,-0.00024560,-0.00001188,0.00015211,0.00 036924,0.00000381,0.00022477,-0.00033324,0.00000334,-0.00100950,0.0000 7133,-0.00000014,0.00028768,0.00030349,0.00000028,-0.23505523,0.179940 75,0.00003060,0.04606879,-0.01682008,-0.00000036,0.24419824,0.00413458 ,0.00010634,0.00000042,-0.01094163,-0.00903109,0.00000082,-0.00427092, 0.00018765,-0.00000347,-0.00000114,0.00373675,-0.00000025,0.03960719,- 0.01183464,-0.00000957,0.00232549,0.00237000,0.00000016,-0.00142285,0. 00348799,-0.00000103,0.00025485,0.00005682,-0.00000010,0.00373344,0.00 049425,0.00001108,-0.00006276,-0.00041150,-0.00000331,-0.00030838,0.00 031787,-0.00000336,0.00019883,-0.00003345,0.00000006,-0.00137470,0.001 26134,-0.00000046,0.16748167,-0.42652034,-0.00004251,0.01504332,-0.109 03081,-0.00000765,-0.21439698,0.54484281,0.00000070,0.00000037,-0.0004 5880,-0.00000143,-0.00000132,0.00153628,-0.00000036,0.00000082,0.00033 925,0.00000006,0.00000068,-0.00015331,-0.00000942,-0.00000105,0.017380 00,-0.00000101,-0.00000088,-0.00089231,0.00000144,0.00000039,0.0042940 2,0.00000015,0.,-0.00007320,0.00000022,-0.00000006,0.00000095,-0.00000 002,-0.00000029,-0.00002932,-0.00000010,0.00000036,-0.00000136,0.00000 024,-0.00000001,-0.00069721,-0.00000019,0.00000009,0.00047237,0.000053 00,-0.00007598,-0.07610033,-0.00000132,0.00001773,0.02587514,-0.000041 98,0.00005918,0.02850781||0.00010664,0.00005811,0.00000176,0.00022657, -0.00016610,-0.00000392,-0.00028870,0.00000156,-0.00001651,0.00000734, -0.00007159,-0.00000038,-0.00039217,0.00000232,-0.00002506,0.00010571, -0.00005937,0.00000193,0.00022840,0.00016344,-0.00000370,0.00000348,-0 .00006072,0.00000019,0.00002592,0.00000095,0.00004161,0.00001366,0.000 00171,-0.00001371,0.00001412,-0.00000282,-0.00001441,0.00000416,0.0000 6068,0.00000047,0.00000809,0.00007141,-0.00000054,0.00019154,-0.000001 46,0.00011323,-0.00012553,0.00026493,-0.00004056,-0.00012922,-0.000263 06,-0.00004040|||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 2 hours 33 minutes 51.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 05:50:31 2010.