Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3352. 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 14-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; ------------------------------ 5-Pentanelactam (2-Piperidone) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.03915 0.03191 1.14843 O 0.06 0.01644 2.37267 C 1.32121 0.04347 0.31844 H 1.70111 1.07439 0.35081 C 1.14384 -0.40327 -1.1387 H 2.05217 -0.57011 0.85322 H 2.05262 -0.18808 -1.71283 H 0.99619 -1.49158 -1.18061 N -1.14197 0.10928 0.45378 H -1.9582 0.06462 1.05279 C -1.33654 -0.07167 -0.98358 H -1.61059 -1.1159 -1.20458 H -2.17778 0.55531 -1.30227 C -0.07044 0.29598 -1.75748 H 0.07489 1.38415 -1.72877 H -0.19994 0.01223 -2.80828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039150 0.031910 1.148431 2 8 0 0.060003 0.016437 2.372674 3 6 0 1.321209 0.043473 0.318436 4 1 0 1.701111 1.074391 0.350815 5 6 0 1.143843 -0.403272 -1.138697 6 1 0 2.052165 -0.570112 0.853216 7 1 0 2.052620 -0.188082 -1.712829 8 1 0 0.996194 -1.491578 -1.180613 9 7 0 -1.141973 0.109277 0.453777 10 1 0 -1.958201 0.064624 1.052786 11 6 0 -1.336542 -0.071672 -0.983576 12 1 0 -1.610590 -1.115897 -1.204581 13 1 0 -2.177780 0.555314 -1.302267 14 6 0 -0.070439 0.295983 -1.757479 15 1 0 0.074889 1.384145 -1.728765 16 1 0 -0.199942 0.012228 -2.808276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224518 0.000000 3 C 1.527318 2.410657 0.000000 4 H 2.117799 2.810768 1.099166 0.000000 5 C 2.576953 3.698728 1.534365 2.170871 0.000000 6 H 2.121748 2.573228 1.093972 1.755003 2.195587 7 H 3.505605 4.550130 2.171317 2.444591 1.096271 8 H 2.943025 3.971953 2.170060 3.070240 1.099075 9 N 1.372436 2.266171 2.467775 3.004192 2.832602 10 H 1.999907 2.411964 3.360691 3.860434 3.826774 11 C 2.539431 3.636278 2.961778 3.510184 2.507255 12 H 3.094474 4.107288 3.501309 4.264268 2.845888 13 H 3.345841 4.336272 3.889933 4.248284 3.461044 14 C 2.919941 4.141657 2.511945 2.861680 1.531774 15 H 3.179320 4.323500 2.746224 2.658044 2.164649 16 H 3.963973 5.187469 3.477241 3.836932 2.183092 6 7 8 9 10 6 H 0.000000 7 H 2.594327 0.000000 8 H 2.469946 1.760224 0.000000 9 N 3.289930 3.871438 3.131410 0.000000 10 H 4.065188 4.878440 4.017248 1.013427 0.000000 11 C 3.886590 3.468686 2.737994 1.461706 2.133497 12 H 4.236530 3.812908 2.633825 2.114428 2.571025 13 H 4.879050 4.314799 3.778714 2.086992 2.415630 14 C 3.474377 2.178003 2.160059 2.464284 3.393341 15 H 3.794123 2.526574 3.069048 2.805268 3.689392 16 H 4.337929 2.512800 2.518226 3.396738 4.242879 11 12 13 14 15 11 C 0.000000 12 H 1.101977 0.000000 13 H 1.096521 1.767539 0.000000 14 C 1.528761 2.161288 2.171487 0.000000 15 H 2.160288 3.060363 2.437905 1.098199 0.000000 16 H 2.151378 2.415457 2.544573 1.096113 1.767210 16 16 H 0.000000 Stoichiometry C5H9NO Framework group C1[X(C5H9NO)] 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 -1.149356 -0.009380 -0.018398 2 8 0 -2.373168 -0.036911 0.012743 3 6 0 -0.372995 1.301496 -0.125966 4 1 0 -0.432574 1.610504 -1.179118 5 6 0 1.095136 1.213061 0.311124 6 1 0 -0.930459 2.049422 0.445535 7 1 0 1.628933 2.127950 0.028550 8 1 0 1.155333 1.139798 1.406101 9 7 0 -0.407608 -1.164070 -0.027474 10 1 0 -0.971987 -1.999013 0.079202 11 6 0 1.038478 -1.288099 0.145833 12 1 0 1.282306 -1.483087 1.202659 13 1 0 1.384437 -2.155574 -0.428759 14 6 0 1.755448 -0.019033 -0.315186 15 1 0 1.708538 0.052458 -1.410051 16 1 0 2.813809 -0.086949 -0.038200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5695377 2.4739704 1.7146112 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.171967433386 -0.017725293059 -0.034766564359 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 -2.171967433386 -0.017725293059 -0.034766564359 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 -2.171967433386 -0.017725293059 -0.034766564359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.171967433386 -0.017725293059 -0.034766564359 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -4.484638111504 -0.069751271789 0.024081716781 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 O2 Shell 6 SP 3 bf 17 - 20 -4.484638111504 -0.069751271789 0.024081716781 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 O2 Shell 7 SP 1 bf 21 - 24 -4.484638111504 -0.069751271789 0.024081716781 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -4.484638111504 -0.069751271789 0.024081716781 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.704858341298 2.459470227147 -0.238041068264 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 -0.704858341298 2.459470227147 -0.238041068264 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 -0.704858341298 2.459470227147 -0.238041068264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.704858341298 2.459470227147 -0.238041068264 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.817446296434 3.043412079347 -2.228210602883 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 -0.817446296434 3.043412079347 -2.228210602883 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 2.069506469200 2.292352417950 0.587939429642 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 2.069506469200 2.292352417950 0.587939429642 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 2.069506469200 2.292352417950 0.587939429642 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 2.069506469200 2.292352417950 0.587939429642 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.758313139063 3.872846729741 0.841939147329 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.758313139063 3.872846729741 0.841939147329 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.078237163403 4.021242483330 0.053951290528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.078237163403 4.021242483330 0.053951290528 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.183262471415 2.153905645057 2.657146329124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.183262471415 2.153905645057 2.657146329124 0.1612777588D+00 0.1000000000D+01 Atom N9 Shell 25 S 6 bf 69 - 69 -0.770267186785 -2.199773421368 -0.051917511055 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 26 SP 3 bf 70 - 73 -0.770267186785 -2.199773421368 -0.051917511055 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 27 SP 1 bf 74 - 77 -0.770267186785 -2.199773421368 -0.051917511055 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N9 Shell 28 D 1 bf 78 - 83 -0.770267186785 -2.199773421368 -0.051917511055 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -1.836788706909 -3.777587446020 0.149670025131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -1.836788706909 -3.777587446020 0.149670025131 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.962439799546 -2.434153604712 0.275584726461 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 C11 Shell 32 SP 3 bf 87 - 90 1.962439799546 -2.434153604712 0.275584726461 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 C11 Shell 33 SP 1 bf 91 - 94 1.962439799546 -2.434153604712 0.275584726461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.962439799546 -2.434153604712 0.275584726461 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.423207031208 -2.802628049322 2.272695649936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.423207031208 -2.802628049322 2.272695649936 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.616206213767 -4.073445263196 -0.810237141489 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.616206213767 -4.073445263196 -0.810237141489 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 39 S 6 bf 105 - 105 3.317315141921 -0.035967409341 -0.595614497908 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 40 SP 3 bf 106 - 109 3.317315141921 -0.035967409341 -0.595614497908 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 41 SP 1 bf 110 - 113 3.317315141921 -0.035967409341 -0.595614497908 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 42 D 1 bf 114 - 119 3.317315141921 -0.035967409341 -0.595614497908 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 3.228668006440 0.099130576577 -2.664609701440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 3.228668006440 0.099130576577 -2.664609701440 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.317328639796 -0.164310659532 -0.072188306530 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.317328639796 -0.164310659532 -0.072188306530 0.1612777588D+00 0.1000000000D+01 There are 123 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6268906643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 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) 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) 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) = -325.946144567 A.U. after 15 cycles Convg = 0.3219D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 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. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.32D-15 Conv= 1.00D-12. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 58.64 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09730 -14.35265 -10.27700 -10.23216 -10.19812 Alpha occ. eigenvalues -- -10.19485 -10.19009 -1.01845 -0.91721 -0.80284 Alpha occ. eigenvalues -- -0.74796 -0.65784 -0.61855 -0.55514 -0.50569 Alpha occ. eigenvalues -- -0.47242 -0.45086 -0.44122 -0.42856 -0.41627 Alpha occ. eigenvalues -- -0.39471 -0.35276 -0.34770 -0.33952 -0.33677 Alpha occ. eigenvalues -- -0.24368 -0.23478 Alpha virt. eigenvalues -- 0.03231 0.07672 0.11325 0.11499 0.12509 Alpha virt. eigenvalues -- 0.15619 0.15977 0.16277 0.17596 0.18568 Alpha virt. eigenvalues -- 0.19609 0.21385 0.23271 0.25182 0.27577 Alpha virt. eigenvalues -- 0.33866 0.41262 0.49959 0.51106 0.51794 Alpha virt. eigenvalues -- 0.53911 0.55801 0.60453 0.62200 0.63539 Alpha virt. eigenvalues -- 0.65522 0.67522 0.69399 0.71321 0.74248 Alpha virt. eigenvalues -- 0.77869 0.79789 0.82103 0.83965 0.86363 Alpha virt. eigenvalues -- 0.86833 0.88314 0.89649 0.92062 0.93232 Alpha virt. eigenvalues -- 0.94107 0.95018 0.95432 1.02139 1.05532 Alpha virt. eigenvalues -- 1.07494 1.11670 1.14926 1.29463 1.32347 Alpha virt. eigenvalues -- 1.38592 1.42641 1.45398 1.50929 1.55811 Alpha virt. eigenvalues -- 1.62342 1.65681 1.73957 1.75306 1.80026 Alpha virt. eigenvalues -- 1.81454 1.84507 1.86310 1.89185 1.91194 Alpha virt. eigenvalues -- 1.93507 1.96465 1.99284 2.00050 2.04516 Alpha virt. eigenvalues -- 2.11218 2.16340 2.18940 2.24290 2.28384 Alpha virt. eigenvalues -- 2.34495 2.36255 2.39007 2.40124 2.48290 Alpha virt. eigenvalues -- 2.54420 2.57921 2.63101 2.65045 2.70781 Alpha virt. eigenvalues -- 2.71556 2.93983 3.02067 3.12586 3.91360 Alpha virt. eigenvalues -- 4.03530 4.15867 4.27454 4.41439 4.50175 Alpha virt. eigenvalues -- 4.59972 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.09730 -14.35265 -10.27700 -10.23216 -10.19812 1 1 C 1S -0.00003 0.00004 0.99295 0.00004 0.00001 2 2S 0.00038 0.00020 0.04852 -0.00032 0.00000 3 2PX -0.00001 0.00016 -0.00022 -0.00005 -0.00002 4 2PY -0.00003 -0.00029 -0.00048 -0.00002 -0.00002 5 2PZ -0.00001 -0.00001 -0.00003 -0.00003 0.00006 6 3S -0.00292 -0.00069 -0.00789 0.00057 -0.00088 7 3PX 0.00497 0.00001 -0.00640 0.00208 -0.00004 8 3PY 0.00026 0.00005 -0.00324 0.00045 -0.00007 9 3PZ -0.00019 0.00005 0.00044 -0.00002 -0.00005 10 4XX -0.00096 0.00006 -0.00812 -0.00011 -0.00012 11 4YY -0.00005 0.00014 -0.00892 0.00005 0.00002 12 4ZZ -0.00009 -0.00002 -0.00948 -0.00013 -0.00002 13 4XY -0.00004 -0.00005 -0.00019 -0.00003 0.00000 14 4XZ 0.00002 -0.00001 -0.00003 0.00000 0.00001 15 4YZ -0.00001 0.00000 -0.00001 0.00001 0.00001 16 2 O 1S 0.99269 -0.00001 -0.00001 -0.00007 -0.00002 17 2S 0.02540 -0.00002 0.00091 -0.00032 -0.00009 18 2PX 0.00114 -0.00002 0.00000 0.00000 0.00000 19 2PY -0.00001 0.00001 -0.00005 0.00000 -0.00001 20 2PZ -0.00004 0.00000 0.00001 0.00001 -0.00001 21 3S 0.01574 0.00023 -0.00627 0.00212 0.00053 22 3PX 0.00211 0.00002 -0.00274 0.00054 0.00024 23 3PY 0.00004 0.00007 0.00053 -0.00009 0.00004 24 3PZ -0.00003 -0.00001 0.00000 -0.00004 0.00003 25 4XX -0.00772 -0.00007 -0.00002 -0.00014 0.00000 26 4YY -0.00833 -0.00005 0.00061 -0.00023 -0.00008 27 4ZZ -0.00832 -0.00002 0.00071 -0.00021 -0.00007 28 4XY 0.00002 0.00006 0.00009 -0.00001 0.00001 29 4XZ -0.00001 0.00000 0.00001 0.00000 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00002 0.00000 0.00109 0.00006 -0.00015 32 2S 0.00014 0.00004 -0.00031 0.00024 -0.00040 33 2PX 0.00003 0.00000 0.00004 0.00002 -0.00014 34 2PY 0.00005 0.00002 0.00014 0.00007 0.00006 35 2PZ -0.00003 0.00000 -0.00003 -0.00004 0.00008 36 3S -0.00132 0.00011 0.00602 -0.00226 0.00159 37 3PX -0.00056 -0.00010 -0.00044 -0.00059 0.00070 38 3PY 0.00063 0.00000 -0.00284 0.00089 -0.00056 39 3PZ 0.00024 0.00002 0.00016 -0.00005 -0.00050 40 4XX 0.00002 0.00000 -0.00032 0.00005 -0.00007 41 4YY -0.00003 -0.00007 -0.00032 -0.00002 -0.00007 42 4ZZ 0.00003 0.00000 -0.00016 0.00004 -0.00014 43 4XY 0.00001 0.00001 -0.00018 0.00005 -0.00005 44 4XZ -0.00001 0.00000 0.00003 -0.00002 0.00000 45 4YZ 0.00001 0.00001 0.00001 0.00003 0.00003 46 4 H 1S 0.00006 0.00000 -0.00026 0.00010 -0.00011 47 2S 0.00019 0.00000 0.00031 0.00006 -0.00049 48 5 C 1S 0.00002 0.00001 -0.00006 -0.00018 0.03287 49 2S 0.00009 0.00003 -0.00017 -0.00041 0.00150 50 2PX -0.00006 -0.00001 0.00017 -0.00003 -0.00002 51 2PY -0.00005 -0.00002 0.00009 0.00017 0.00000 52 2PZ 0.00002 0.00001 -0.00005 -0.00002 0.00004 53 3S 0.00014 -0.00003 -0.00035 0.00173 0.00357 54 3PX 0.00008 0.00002 -0.00006 -0.00054 0.00134 55 3PY 0.00044 0.00009 -0.00047 -0.00086 -0.00175 56 3PZ -0.00043 -0.00008 0.00065 -0.00004 -0.00061 57 4XX 0.00002 0.00000 -0.00002 -0.00009 -0.00050 58 4YY 0.00002 0.00000 -0.00001 -0.00004 -0.00054 59 4ZZ 0.00005 0.00001 -0.00009 -0.00011 -0.00042 60 4XY -0.00003 0.00000 0.00001 0.00002 0.00011 61 4XZ 0.00002 0.00000 0.00001 -0.00001 0.00005 62 4YZ -0.00001 0.00000 -0.00003 0.00001 -0.00013 63 6 H 1S 0.00002 -0.00001 -0.00014 0.00003 -0.00002 64 2S -0.00019 -0.00004 0.00029 -0.00010 0.00052 65 7 H 1S -0.00005 -0.00001 0.00005 -0.00003 -0.00014 66 2S -0.00030 -0.00005 0.00053 0.00046 -0.00005 67 8 H 1S 0.00006 0.00002 -0.00010 -0.00014 -0.00017 68 2S 0.00021 0.00004 -0.00029 -0.00019 0.00007 69 9 N 1S 0.00002 0.99262 -0.00019 -0.00016 -0.00002 70 2S 0.00014 0.03487 -0.00012 -0.00023 -0.00014 71 2PX 0.00008 0.00002 -0.00002 -0.00013 -0.00010 72 2PY 0.00004 -0.00008 -0.00024 0.00003 -0.00004 73 2PZ -0.00001 0.00024 0.00002 -0.00002 0.00002 74 3S -0.00109 0.00424 0.00209 0.00363 0.00006 75 3PX -0.00089 -0.00011 0.00244 0.00095 0.00015 76 3PY -0.00081 0.00002 0.00029 -0.00049 0.00030 77 3PZ 0.00006 -0.00011 -0.00020 0.00016 -0.00005 78 4XX -0.00007 -0.00850 -0.00039 -0.00068 0.00000 79 4YY 0.00006 -0.00841 -0.00058 -0.00021 0.00001 80 4ZZ 0.00006 -0.00840 -0.00004 -0.00016 -0.00011 81 4XY 0.00004 0.00006 0.00036 0.00011 0.00004 82 4XZ -0.00001 -0.00002 0.00003 -0.00009 -0.00002 83 4YZ -0.00001 -0.00001 -0.00001 0.00001 -0.00007 84 10 H 1S -0.00010 0.00031 0.00021 -0.00021 0.00002 85 2S -0.00030 -0.00056 0.00031 -0.00004 0.00031 86 11 C 1S 0.00002 0.00000 -0.00015 0.99306 -0.00332 87 2S 0.00005 0.00005 -0.00020 0.04981 -0.00046 88 2PX -0.00013 -0.00031 0.00021 -0.00055 -0.00002 89 2PY 0.00003 0.00003 -0.00014 0.00015 -0.00004 90 2PZ -0.00001 -0.00005 -0.00003 -0.00003 0.00005 91 3S 0.00028 -0.00015 -0.00099 -0.01858 0.00541 92 3PX -0.00016 0.00016 0.00052 0.00027 0.00112 93 3PY -0.00003 0.00000 0.00082 -0.00149 0.00202 94 3PZ -0.00019 0.00009 0.00067 0.00023 -0.00080 95 4XX 0.00010 0.00021 -0.00004 -0.00880 -0.00022 96 4YY 0.00003 -0.00001 -0.00004 -0.00892 -0.00028 97 4ZZ 0.00007 -0.00003 -0.00013 -0.00880 -0.00011 98 4XY 0.00000 -0.00002 -0.00003 -0.00005 -0.00013 99 4XZ 0.00002 0.00004 0.00000 0.00002 0.00007 100 4YZ 0.00000 -0.00001 -0.00004 0.00008 0.00010 101 12 H 1S 0.00000 -0.00002 -0.00005 0.00008 -0.00020 102 2S 0.00008 -0.00011 -0.00012 0.00297 0.00005 103 13 H 1S -0.00002 -0.00001 0.00016 0.00001 -0.00018 104 2S -0.00007 -0.00004 0.00048 0.00258 -0.00020 105 14 C 1S 0.00001 0.00000 -0.00002 0.00307 0.99250 106 2S 0.00004 0.00006 -0.00002 -0.00013 0.05029 107 2PX -0.00004 0.00001 0.00010 0.00007 -0.00021 108 2PY 0.00001 0.00001 0.00002 0.00001 -0.00007 109 2PZ -0.00001 -0.00001 0.00004 -0.00003 0.00006 110 3S -0.00008 -0.00002 -0.00019 0.00442 -0.01991 111 3PX 0.00016 0.00010 -0.00026 -0.00116 0.00169 112 3PY -0.00003 0.00003 0.00008 -0.00216 0.00032 113 3PZ 0.00024 0.00003 -0.00064 0.00048 -0.00074 114 4XX 0.00003 -0.00005 -0.00006 -0.00021 -0.00885 115 4YY -0.00001 -0.00001 0.00003 -0.00035 -0.00900 116 4ZZ 0.00003 -0.00001 -0.00004 -0.00015 -0.00885 117 4XY -0.00001 -0.00003 0.00002 -0.00007 -0.00001 118 4XZ 0.00000 0.00000 0.00002 0.00007 0.00009 119 4YZ 0.00000 0.00001 0.00002 0.00006 -0.00003 120 15 H 1S 0.00003 0.00003 -0.00007 -0.00022 0.00011 121 2S 0.00012 -0.00002 -0.00027 0.00008 0.00292 122 16 H 1S -0.00002 0.00000 0.00007 -0.00012 0.00001 123 2S -0.00009 -0.00005 0.00020 0.00002 0.00248 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19485 -10.19009 -1.01845 -0.91721 -0.80284 1 1 C 1S -0.00004 -0.00139 -0.13148 -0.01370 -0.00273 2 2S -0.00015 -0.00045 0.25797 0.03017 0.00336 3 2PX -0.00003 -0.00004 -0.13571 0.17107 0.00160 4 2PY -0.00007 -0.00009 -0.03577 -0.07975 0.09910 5 2PZ -0.00003 -0.00001 0.00332 -0.00180 -0.00292 6 3S -0.00057 0.00529 0.06377 0.00115 0.01351 7 3PX 0.00059 0.00253 0.03945 -0.02478 0.01171 8 3PY 0.00037 0.00393 0.01962 0.01421 0.00143 9 3PZ 0.00007 -0.00020 -0.00160 -0.00110 -0.00021 10 4XX -0.00005 -0.00024 0.01722 -0.01212 0.00355 11 4YY -0.00008 -0.00044 -0.01452 0.01684 -0.00311 12 4ZZ -0.00007 -0.00019 -0.02184 0.00000 0.00040 13 4XY 0.00001 -0.00014 -0.00158 -0.01107 0.00906 14 4XZ 0.00004 -0.00001 -0.00102 0.00067 -0.00034 15 4YZ -0.00002 0.00002 -0.00026 -0.00027 -0.00034 16 2 O 1S -0.00005 -0.00005 -0.17218 0.09245 -0.00501 17 2S -0.00022 -0.00027 0.36829 -0.19916 0.01016 18 2PX -0.00001 -0.00003 0.14887 -0.05878 0.00072 19 2PY -0.00001 0.00002 -0.00166 -0.01219 0.01940 20 2PZ 0.00003 0.00001 -0.00389 0.00182 -0.00064 21 3S 0.00122 0.00127 0.36842 -0.21308 0.01677 22 3PX 0.00036 0.00032 0.05876 -0.02021 0.00110 23 3PY 0.00004 -0.00060 -0.00540 -0.00916 0.00962 24 3PZ -0.00010 -0.00002 -0.00128 0.00106 -0.00017 25 4XX -0.00009 -0.00006 0.00996 -0.00059 -0.00079 26 4YY -0.00015 -0.00011 -0.01091 0.00494 -0.00045 27 4ZZ -0.00015 -0.00025 -0.00840 0.00382 -0.00026 28 4XY 0.00001 -0.00008 -0.00075 -0.00236 0.00261 29 4XZ -0.00001 -0.00001 -0.00056 0.00028 -0.00004 30 4YZ -0.00001 -0.00002 0.00011 0.00003 -0.00003 31 3 C 1S 0.02185 0.99282 -0.02286 -0.01758 -0.09539 32 2S 0.00081 0.05065 0.04199 0.03154 0.18047 33 2PX -0.00006 0.00007 -0.01692 0.01440 0.04602 34 2PY -0.00001 -0.00016 -0.02334 -0.01759 -0.00715 35 2PZ -0.00005 -0.00009 0.00173 0.00159 0.00901 36 3S 0.00471 -0.02207 0.00787 0.03297 0.14642 37 3PX 0.00233 -0.00014 -0.00773 0.01892 0.00449 38 3PY -0.00017 0.00238 0.00315 -0.00654 -0.00122 39 3PZ 0.00076 -0.00018 0.00094 0.00003 -0.00010 40 4XX -0.00058 -0.00897 0.00205 -0.00150 0.00481 41 4YY -0.00034 -0.00900 0.00416 0.00209 -0.00407 42 4ZZ -0.00033 -0.00883 -0.00095 -0.00110 -0.00119 43 4XY -0.00001 -0.00005 0.00475 -0.00159 -0.00244 44 4XZ -0.00010 -0.00005 -0.00052 0.00079 0.00176 45 4YZ -0.00002 0.00005 -0.00043 -0.00039 0.00004 46 4 H 1S -0.00021 0.00017 0.00892 0.00669 0.05219 47 2S 0.00019 0.00300 0.00122 -0.00080 0.00819 48 5 C 1S 0.99228 -0.02208 -0.00646 -0.02415 -0.12995 49 2S 0.05024 -0.00136 0.01332 0.04371 0.24538 50 2PX -0.00010 0.00004 -0.00629 -0.00441 -0.01384 51 2PY -0.00019 0.00005 -0.00455 -0.01646 -0.03373 52 2PZ -0.00003 0.00003 -0.00159 -0.00642 -0.02411 53 3S -0.02011 0.00494 0.00789 0.01892 0.19994 54 3PX 0.00097 -0.00234 -0.00035 0.00015 -0.00223 55 3PY 0.00145 -0.00003 0.00527 -0.01088 -0.00484 56 3PZ 0.00071 -0.00037 -0.00526 0.00703 -0.00393 57 4XX -0.00896 -0.00017 0.00089 -0.00036 0.00009 58 4YY -0.00885 0.00001 0.00033 0.00132 0.00079 59 4ZZ -0.00883 0.00008 0.00017 -0.00097 -0.00167 60 4XY 0.00006 0.00006 0.00013 0.00037 -0.00110 61 4XZ -0.00004 -0.00010 0.00038 -0.00008 0.00045 62 4YZ -0.00008 0.00000 0.00015 0.00098 0.00162 63 6 H 1S -0.00016 0.00009 0.00950 0.00380 0.04835 64 2S -0.00011 0.00261 -0.00087 -0.00051 0.00734 65 7 H 1S 0.00002 -0.00010 0.00121 0.00888 0.06731 66 2S 0.00248 -0.00009 -0.00366 0.00629 0.00979 67 8 H 1S 0.00012 -0.00024 0.00334 0.01056 0.06923 68 2S 0.00292 -0.00006 0.00292 -0.00145 0.01044 69 9 N 1S 0.00000 -0.00003 -0.07118 -0.16462 0.07255 70 2S 0.00000 -0.00020 0.14677 0.33883 -0.15352 71 2PX 0.00000 0.00007 -0.03202 0.02554 0.05053 72 2PY -0.00003 -0.00008 0.03089 0.00977 0.02793 73 2PZ -0.00004 0.00001 0.00601 0.01805 -0.00916 74 3S -0.00030 0.00083 0.13355 0.37344 -0.18285 75 3PX -0.00054 -0.00079 -0.02474 0.02289 0.01704 76 3PY 0.00001 0.00025 0.01302 0.01336 0.00902 77 3PZ -0.00003 0.00003 0.00394 0.00987 -0.00493 78 4XX 0.00001 0.00004 0.00514 0.00391 0.00093 79 4YY 0.00002 -0.00001 0.00548 0.00377 -0.00187 80 4ZZ -0.00004 -0.00014 -0.00667 -0.01555 0.00583 81 4XY -0.00006 -0.00003 -0.00456 0.00444 -0.00155 82 4XZ 0.00000 -0.00001 -0.00020 0.00104 0.00070 83 4YZ 0.00002 -0.00001 -0.00035 -0.00160 0.00120 84 10 H 1S -0.00002 -0.00010 0.03719 0.09249 -0.06946 85 2S 0.00000 0.00021 -0.00003 0.00213 -0.00742 86 11 C 1S 0.00013 0.00001 -0.01946 -0.08870 -0.03292 87 2S -0.00037 0.00015 0.03861 0.17089 0.06212 88 2PX -0.00004 -0.00004 -0.02431 -0.07664 0.06186 89 2PY -0.00015 -0.00001 0.00599 0.01773 0.05140 90 2PZ -0.00009 0.00005 -0.00261 -0.01157 -0.00778 91 3S 0.00141 -0.00060 0.01940 0.07990 0.06006 92 3PX -0.00023 0.00008 -0.00225 0.00612 0.00852 93 3PY 0.00078 -0.00062 -0.00705 -0.00573 0.01358 94 3PZ 0.00054 -0.00012 -0.00306 0.00560 -0.00159 95 4XX -0.00010 0.00007 0.00405 0.01096 -0.00802 96 4YY -0.00001 -0.00001 -0.00095 -0.00379 0.00675 97 4ZZ -0.00013 0.00003 -0.00109 -0.00548 0.00016 98 4XY -0.00002 0.00005 -0.00087 -0.00182 0.00310 99 4XZ -0.00003 -0.00001 0.00069 0.00220 -0.00187 100 4YZ 0.00000 0.00003 0.00004 0.00000 -0.00238 101 12 H 1S -0.00010 0.00008 0.00724 0.03721 0.01873 102 2S -0.00054 0.00004 0.00008 -0.00124 0.00380 103 13 H 1S -0.00002 0.00000 0.00600 0.03727 0.01432 104 2S 0.00053 -0.00021 -0.00306 0.00342 0.00193 105 14 C 1S -0.03306 0.00072 -0.00680 -0.03924 -0.11318 106 2S -0.00184 -0.00033 0.01296 0.07073 0.21474 107 2PX 0.00001 0.00017 -0.00768 -0.02630 -0.02863 108 2PY -0.00002 -0.00011 -0.00282 -0.01794 0.03080 109 2PZ -0.00005 0.00003 0.00158 0.01011 0.02228 110 3S 0.00493 0.00107 0.01140 0.05986 0.16840 111 3PX -0.00080 -0.00105 0.00254 -0.00932 -0.00276 112 3PY 0.00208 0.00015 -0.00168 -0.00332 0.00632 113 3PZ 0.00069 -0.00022 0.00659 -0.00064 0.00219 114 4XX 0.00015 -0.00004 0.00080 0.00091 -0.00039 115 4YY -0.00001 -0.00011 0.00044 0.00176 0.00019 116 4ZZ 0.00016 -0.00012 0.00002 -0.00149 -0.00110 117 4XY 0.00007 -0.00003 0.00051 0.00288 -0.00415 118 4XZ 0.00008 0.00001 -0.00045 -0.00142 -0.00121 119 4YZ -0.00011 0.00002 -0.00024 -0.00121 0.00219 120 15 H 1S -0.00017 -0.00015 0.00346 0.01700 0.06109 121 2S -0.00013 -0.00026 0.00300 -0.00050 0.00919 122 16 H 1S -0.00014 0.00001 0.00128 0.01423 0.05958 123 2S -0.00022 0.00062 -0.00387 -0.00006 0.00994 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.74796 -0.65784 -0.61855 -0.55514 -0.50569 1 1 C 1S 0.06358 -0.01023 -0.08512 -0.05126 0.04236 2 2S -0.13293 0.01844 0.18712 0.11351 -0.09920 3 2PX -0.13884 0.01701 0.12963 0.09095 0.01603 4 2PY -0.01279 0.17851 -0.02760 -0.05976 0.06041 5 2PZ 0.00841 -0.00929 -0.02096 0.02791 -0.03840 6 3S -0.07734 0.03278 0.11914 0.07901 -0.09303 7 3PX -0.01974 0.01441 0.03422 0.04195 0.00541 8 3PY -0.01959 0.01716 0.00968 0.00656 0.01843 9 3PZ 0.00130 -0.00268 -0.00609 0.01110 -0.01442 10 4XX 0.01132 0.00197 -0.00954 0.00370 0.01455 11 4YY -0.01182 -0.00229 0.00069 -0.01206 -0.00947 12 4ZZ 0.00575 0.00073 -0.00776 -0.00578 0.00372 13 4XY -0.00116 0.00766 -0.00446 -0.00720 -0.00350 14 4XZ 0.00032 -0.00046 -0.00117 0.00148 -0.00147 15 4YZ 0.00063 -0.00135 0.00010 0.00100 0.00072 16 2 O 1S -0.05272 0.00303 0.04195 0.00557 -0.04519 17 2S 0.11695 -0.00741 -0.09521 -0.01601 0.09616 18 2PX 0.00334 -0.00043 0.03506 0.01738 -0.09506 19 2PY -0.00387 0.05376 -0.00144 -0.01144 0.03311 20 2PZ 0.00107 -0.00276 -0.00680 0.01170 -0.01644 21 3S 0.12961 -0.00510 -0.11178 0.00379 0.17258 22 3PX -0.00369 0.00081 0.02485 0.01891 -0.04228 23 3PY 0.00080 0.02630 -0.00136 -0.00736 0.01723 24 3PZ 0.00040 -0.00088 -0.00309 0.00442 -0.00866 25 4XX -0.00337 -0.00023 0.00658 0.00213 -0.01066 26 4YY -0.00160 0.00020 -0.00021 -0.00267 -0.00260 27 4ZZ -0.00104 0.00008 -0.00029 -0.00125 -0.00074 28 4XY -0.00054 0.00558 -0.00034 -0.00205 0.00200 29 4XZ 0.00019 -0.00024 -0.00087 0.00108 -0.00147 30 4YZ 0.00003 -0.00014 -0.00005 0.00016 -0.00005 31 3 C 1S 0.11695 -0.09714 0.00435 0.06014 0.01020 32 2S -0.22489 0.19316 -0.00899 -0.11918 -0.02057 33 2PX 0.00494 -0.09069 -0.09310 0.04977 0.06981 34 2PY 0.02213 -0.00157 -0.09662 -0.11596 -0.03702 35 2PZ -0.00242 -0.01944 -0.03496 0.07471 -0.06101 36 3S -0.19707 0.19060 -0.00096 -0.15370 -0.03326 37 3PX -0.00839 -0.03282 -0.01714 0.01680 0.02571 38 3PY 0.00150 0.00300 -0.03230 -0.03268 -0.02566 39 3PZ 0.00238 -0.00560 -0.01287 0.02760 -0.03358 40 4XX 0.00316 -0.00845 -0.00810 0.00450 0.00188 41 4YY -0.00095 0.00084 0.00843 0.00528 -0.00251 42 4ZZ 0.00041 0.00266 -0.00181 -0.00705 -0.00088 43 4XY -0.00014 0.00011 0.00386 0.00461 -0.00117 44 4XZ 0.00007 -0.00396 -0.00330 0.00459 0.00044 45 4YZ -0.00015 0.00092 -0.00103 -0.00190 -0.00156 46 4 H 1S -0.07086 0.07890 0.00146 -0.10381 0.01493 47 2S -0.01202 0.02400 -0.00086 -0.05426 0.01287 48 5 C 1S 0.03513 0.08549 0.09690 -0.04701 -0.00296 49 2S -0.06788 -0.16908 -0.19232 0.09448 0.00615 50 2PX 0.07490 -0.09829 0.01636 0.00594 -0.02280 51 2PY -0.04347 0.01584 -0.09632 -0.01889 -0.03768 52 2PZ 0.00072 -0.00402 -0.05291 0.10254 -0.11027 53 3S -0.05112 -0.16040 -0.20440 0.11545 0.00812 54 3PX 0.01433 -0.03012 0.00672 -0.00341 -0.01386 55 3PY -0.00783 0.00258 -0.03027 -0.01704 -0.00951 56 3PZ -0.00476 -0.00667 -0.01564 0.04084 -0.03947 57 4XX -0.00629 0.00924 0.00360 -0.00728 -0.00188 58 4YY 0.00650 -0.00288 0.00428 -0.00055 0.00144 59 4ZZ 0.00090 -0.00194 -0.00206 0.00276 -0.00259 60 4XY -0.00389 -0.00046 -0.00553 0.00656 0.00245 61 4XZ -0.00415 0.00500 -0.00145 0.00004 0.00070 62 4YZ 0.00310 -0.00079 0.00689 -0.00307 0.00455 63 6 H 1S -0.06970 0.08314 -0.02014 -0.08163 -0.05672 64 2S -0.01274 0.02474 -0.00917 -0.04097 -0.02331 65 7 H 1S -0.02260 -0.07536 -0.09911 0.02064 -0.00469 66 2S -0.00660 -0.02582 -0.03998 0.01020 -0.00391 67 8 H 1S -0.01891 -0.06462 -0.09347 0.09081 -0.05805 68 2S -0.00130 -0.01782 -0.03811 0.04544 -0.04567 69 9 N 1S 0.02547 0.03763 0.01942 0.02454 -0.02350 70 2S -0.05389 -0.08142 -0.04474 -0.05508 0.05359 71 2PX 0.11098 0.17387 -0.08862 0.09952 0.29031 72 2PY -0.07427 -0.00615 0.22948 0.28811 0.03106 73 2PZ 0.00518 0.00341 -0.03462 0.02221 -0.05306 74 3S -0.07222 -0.11636 -0.04716 -0.07911 0.07588 75 3PX 0.04594 0.07795 -0.03843 0.03829 0.13423 76 3PY -0.02983 -0.00232 0.10544 0.14531 0.03028 77 3PZ 0.00088 0.00032 -0.01622 0.01155 -0.03395 78 4XX 0.00968 0.00521 -0.00497 0.00009 0.00004 79 4YY -0.00653 -0.00265 0.00178 -0.00491 -0.00489 80 4ZZ 0.00224 0.00300 0.00014 0.00206 -0.00231 81 4XY 0.00033 -0.00430 -0.00584 -0.01158 0.00161 82 4XZ 0.00180 0.00316 -0.00153 0.00373 0.00079 83 4YZ -0.00031 0.00045 0.00224 0.00495 -0.00028 84 10 H 1S -0.01702 -0.07186 -0.08889 -0.18043 -0.08508 85 2S 0.00044 -0.01912 -0.03304 -0.07799 -0.04032 86 11 C 1S -0.11661 -0.10447 0.03106 -0.03971 0.02002 87 2S 0.23110 0.21345 -0.06568 0.08019 -0.03690 88 2PX 0.03768 -0.00776 0.09607 -0.01672 -0.25330 89 2PY 0.01242 -0.05854 0.11064 0.04781 0.09974 90 2PZ -0.01178 0.00998 -0.04102 0.08087 -0.14763 91 3S 0.19137 0.19616 -0.05810 0.10869 -0.05853 92 3PX 0.01522 0.00538 0.02631 -0.00498 -0.08976 93 3PY -0.00240 -0.02486 0.03718 0.02874 0.03690 94 3PZ 0.00187 0.00738 -0.01654 0.03042 -0.05697 95 4XX -0.00539 -0.00469 -0.00443 -0.00507 0.01590 96 4YY 0.00133 -0.00441 0.00662 -0.00168 -0.00325 97 4ZZ -0.00004 0.00207 -0.00046 0.00104 -0.01312 98 4XY 0.00327 -0.00538 0.00122 -0.01032 -0.00416 99 4XZ -0.00099 0.00131 -0.00307 0.00292 0.00339 100 4YZ -0.00019 0.00329 -0.00567 0.00005 -0.00383 101 12 H 1S 0.07236 0.08243 -0.04033 0.06548 -0.13416 102 2S 0.01380 0.02334 -0.01636 0.03249 -0.09114 103 13 H 1S 0.07858 0.09240 -0.03925 -0.00807 -0.06437 104 2S 0.01712 0.02958 -0.01704 -0.00808 -0.04197 105 14 C 1S -0.08942 0.05994 -0.09000 0.05902 -0.00400 106 2S 0.17219 -0.11832 0.18097 -0.11641 0.00804 107 2PX 0.00270 -0.03029 0.04121 -0.09626 -0.14969 108 2PY -0.06931 -0.11514 -0.05670 -0.00732 0.07003 109 2PZ 0.00881 -0.00128 -0.05306 0.11915 -0.12115 110 3S 0.14945 -0.11295 0.18098 -0.15285 0.01779 111 3PX 0.00447 -0.01169 0.01258 -0.02842 -0.06608 112 3PY -0.01721 -0.03261 -0.01444 0.00332 0.03063 113 3PZ 0.00094 0.00304 -0.02236 0.04029 -0.05361 114 4XX -0.00082 0.00009 0.00187 -0.00132 -0.00254 115 4YY -0.00035 0.00440 -0.01103 0.00721 -0.00283 116 4ZZ -0.00063 -0.00177 0.00173 -0.00404 0.00294 117 4XY 0.00585 0.00748 0.00163 0.00139 0.00120 118 4XZ 0.00059 -0.00130 0.00429 -0.00647 -0.00194 119 4YZ -0.00417 -0.00627 -0.00409 0.00139 0.00302 120 15 H 1S 0.05112 -0.04444 0.08987 -0.10661 0.07432 121 2S 0.00982 -0.01223 0.03282 -0.05818 0.04420 122 16 H 1S 0.06053 -0.05290 0.08263 -0.08035 -0.09354 123 2S 0.01280 -0.01843 0.03415 -0.04081 -0.06078 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.47242 -0.45086 -0.44122 -0.42856 -0.41627 1 1 C 1S 0.01640 0.05419 0.04410 0.01582 -0.02759 2 2S -0.03976 -0.12499 -0.10193 -0.03764 0.06483 3 2PX -0.01047 0.03203 0.03805 0.05084 -0.05376 4 2PY 0.19493 -0.17274 -0.14193 -0.10842 0.01562 5 2PZ 0.09233 -0.00701 0.09831 0.06764 0.22019 6 3S -0.03016 -0.12068 -0.10131 -0.02476 0.05416 7 3PX -0.00163 -0.02618 -0.01755 -0.00899 0.01258 8 3PY 0.04071 -0.05357 -0.04646 0.00281 0.01970 9 3PZ 0.03973 -0.00217 0.04698 0.02870 0.10343 10 4XX 0.00160 0.00478 0.00273 0.00273 -0.00035 11 4YY 0.00159 0.00570 0.00753 0.00217 -0.00561 12 4ZZ 0.00247 0.00364 0.00157 0.00035 -0.00323 13 4XY 0.00132 0.00038 -0.00012 -0.01381 0.00378 14 4XZ 0.00223 0.00083 -0.00061 -0.00034 -0.00222 15 4YZ -0.00191 -0.00567 0.00588 -0.00065 -0.00398 16 2 O 1S -0.00674 -0.04109 -0.03322 -0.02059 0.02681 17 2S 0.01389 0.08981 0.07103 0.04510 -0.05695 18 2PX -0.02557 -0.14322 -0.12680 -0.08364 0.13397 19 2PY 0.10039 -0.10826 -0.08848 -0.02099 0.00426 20 2PZ 0.05374 -0.00426 0.07349 0.05073 0.16637 21 3S 0.02641 0.14818 0.12552 0.07431 -0.10340 22 3PX -0.01380 -0.07875 -0.06867 -0.04638 0.07451 23 3PY 0.05723 -0.06145 -0.05013 -0.01426 -0.00009 24 3PZ 0.02878 -0.00300 0.04100 0.02936 0.09703 25 4XX -0.00277 -0.01246 -0.01091 -0.00624 0.01056 26 4YY 0.00046 -0.00019 -0.00020 0.00000 -0.00028 27 4ZZ -0.00020 0.00055 -0.00037 0.00034 -0.00090 28 4XY 0.00864 -0.00848 -0.00681 -0.00382 0.00036 29 4XZ 0.00481 -0.00019 0.00592 0.00412 0.01299 30 4YZ -0.00015 -0.00009 0.00067 0.00017 0.00004 31 3 C 1S -0.00835 -0.02596 -0.02259 0.00082 0.00354 32 2S 0.01742 0.05150 0.04630 -0.00104 -0.00341 33 2PX -0.13033 0.13715 0.08507 -0.10181 0.07762 34 2PY -0.04547 0.10546 0.13221 0.20771 -0.04102 35 2PZ 0.11704 -0.15623 0.22357 0.04086 0.14397 36 3S 0.02783 0.07248 0.05847 -0.01541 -0.03368 37 3PX -0.06663 0.06012 0.03406 -0.01591 0.03294 38 3PY -0.02106 0.03875 0.04923 0.10763 -0.00907 39 3PZ 0.05323 -0.07474 0.09869 0.02160 0.06969 40 4XX -0.00157 -0.00397 0.00025 -0.00355 0.00778 41 4YY 0.00334 -0.00688 -0.00066 0.00304 0.00031 42 4ZZ -0.00363 0.00855 -0.00337 0.00408 -0.00960 43 4XY -0.00287 -0.00854 -0.01243 -0.00267 0.00111 44 4XZ -0.00329 0.00082 -0.00091 -0.00615 -0.00636 45 4YZ 0.00077 -0.00424 0.00537 0.00465 -0.00137 46 4 H 1S -0.06135 0.12784 -0.08654 0.01524 -0.09950 47 2S -0.04605 0.08673 -0.06759 0.01360 -0.07754 48 5 C 1S 0.02139 0.01490 0.00846 0.02292 -0.00398 49 2S -0.04636 -0.02944 -0.01947 -0.04726 0.00977 50 2PX 0.01854 -0.08284 -0.21445 0.11703 -0.07030 51 2PY -0.17017 -0.06818 -0.02496 0.23156 0.03648 52 2PZ 0.10129 -0.13986 0.12124 0.00176 -0.17842 53 3S -0.04674 -0.05321 -0.01507 -0.08178 0.01204 54 3PX -0.00459 -0.04210 -0.09703 0.05212 -0.03702 55 3PY -0.07596 -0.03418 -0.01571 0.09201 0.01215 56 3PZ 0.04238 -0.05994 0.05933 0.00756 -0.09198 57 4XX 0.00063 0.00223 0.00359 0.00379 0.00460 58 4YY -0.00133 0.00253 -0.00646 0.00567 0.00037 59 4ZZ 0.00200 -0.00692 0.00304 -0.00260 -0.00765 60 4XY -0.00749 -0.00527 -0.00508 0.00193 0.00384 61 4XZ -0.00231 0.00596 0.00187 -0.00516 -0.00450 62 4YZ 0.00330 0.00074 0.00140 -0.00660 0.00391 63 6 H 1S 0.06185 -0.01972 0.12201 0.13052 0.00282 64 2S 0.04035 -0.01489 0.09195 0.10167 0.00070 65 7 H 1S -0.11112 -0.05018 -0.10379 0.13209 0.03155 66 2S -0.07132 -0.03007 -0.07679 0.11712 0.02650 67 8 H 1S 0.04488 -0.09392 0.05620 -0.02645 -0.10971 68 2S 0.03774 -0.06189 0.03941 -0.01303 -0.07887 69 9 N 1S -0.01738 0.00025 -0.00338 -0.02700 0.01873 70 2S 0.03884 -0.00162 0.00707 0.06218 -0.04303 71 2PX 0.11400 -0.08578 -0.08238 0.15422 -0.02092 72 2PY -0.15242 0.05940 0.04735 0.20359 -0.01447 73 2PZ 0.12410 0.08906 -0.02014 0.06348 0.19944 74 3S 0.06108 0.00503 0.01324 0.12267 -0.07338 75 3PX 0.06043 -0.03818 -0.03916 0.07512 -0.02815 76 3PY -0.07556 0.04111 0.03133 0.11468 -0.00223 77 3PZ 0.07429 0.05480 -0.01263 0.04329 0.12944 78 4XX -0.00419 0.00040 0.00175 -0.00126 -0.00083 79 4YY 0.00169 -0.00464 -0.00236 -0.00959 0.00042 80 4ZZ 0.00066 0.00188 -0.00172 0.00080 0.00368 81 4XY 0.01138 0.00514 0.00430 -0.00871 -0.00358 82 4XZ 0.00252 0.00431 -0.00599 0.00263 -0.00201 83 4YZ 0.00047 -0.00057 0.00365 0.00399 0.00419 84 10 H 1S 0.06573 0.00618 0.00898 -0.13559 0.00551 85 2S 0.03454 0.01438 0.01387 -0.09342 0.00230 86 11 C 1S 0.03327 -0.00765 -0.00007 0.00100 -0.00329 87 2S -0.06689 0.01407 0.00088 -0.00222 0.00331 88 2PX -0.14502 0.04768 0.08998 -0.12770 -0.02092 89 2PY 0.15675 0.13734 0.10016 0.01716 -0.09006 90 2PZ 0.13583 0.23710 -0.15860 0.04627 0.12518 91 3S -0.10281 0.02602 -0.00620 0.01151 0.03005 92 3PX -0.05759 0.02269 0.03178 -0.02969 -0.02197 93 3PY 0.06511 0.05793 0.04954 0.01881 -0.04399 94 3PZ 0.05910 0.10113 -0.06608 0.01211 0.05338 95 4XX 0.01397 -0.00563 -0.00368 0.01482 -0.00402 96 4YY -0.00654 -0.00326 0.00616 -0.01130 -0.00258 97 4ZZ -0.00503 0.00740 -0.00510 -0.00225 0.00862 98 4XY 0.00907 0.00238 0.00129 -0.00419 -0.00385 99 4XZ 0.00231 0.00207 -0.00507 0.00051 -0.00576 100 4YZ -0.00598 -0.00878 -0.00037 -0.00287 -0.00373 101 12 H 1S 0.00741 0.13162 -0.08864 0.00568 0.08265 102 2S 0.01436 0.09595 -0.06727 0.00575 0.06651 103 13 H 1S -0.17119 -0.12182 0.02145 -0.05254 0.00384 104 2S -0.11676 -0.09843 0.02243 -0.04715 -0.00021 105 14 C 1S -0.03395 -0.00624 -0.01056 0.00219 -0.00139 106 2S 0.07009 0.01422 0.02160 -0.00350 0.00202 107 2PX 0.04002 -0.07717 -0.07694 0.21855 -0.06549 108 2PY 0.04749 -0.00141 -0.17842 -0.02338 0.09676 109 2PZ 0.11696 0.09023 -0.05306 -0.04278 -0.20944 110 3S 0.09214 0.01064 0.03235 -0.01930 0.00900 111 3PX 0.02476 -0.03582 -0.02977 0.10250 -0.01875 112 3PY 0.01601 0.00714 -0.07722 0.01105 0.04104 113 3PZ 0.05298 0.04173 -0.03048 -0.02544 -0.10136 114 4XX 0.00692 0.00045 -0.00175 0.00709 -0.00770 115 4YY -0.01098 -0.00105 -0.00246 -0.00396 -0.00105 116 4ZZ -0.00090 -0.00305 0.00211 0.00058 0.01104 117 4XY -0.00038 -0.00237 0.00398 0.00426 -0.00425 118 4XZ -0.00227 -0.00371 -0.00211 0.00661 -0.00129 119 4YZ 0.00096 -0.00722 -0.00108 -0.00222 -0.00392 120 15 H 1S -0.03570 -0.04350 0.03435 0.01709 0.13705 121 2S -0.03517 -0.03057 0.01510 0.01065 0.10120 122 16 H 1S 0.06996 -0.02388 -0.03726 0.12424 -0.07705 123 2S 0.04022 -0.01803 -0.03393 0.10122 -0.06908 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.39471 -0.35276 -0.34770 -0.33952 -0.33677 1 1 C 1S -0.01700 -0.00281 0.00005 0.00874 0.00172 2 2S 0.04453 0.00792 -0.00101 -0.01874 -0.00121 3 2PX -0.30085 -0.05999 0.13079 0.00682 -0.02276 4 2PY -0.08617 -0.02946 0.09044 -0.13502 -0.03278 5 2PZ -0.01849 0.16854 0.06468 0.05381 -0.18459 6 3S 0.01009 -0.00311 0.00370 -0.03469 -0.02421 7 3PX -0.01446 0.01268 -0.01338 -0.02038 0.00643 8 3PY -0.00128 -0.00648 0.04783 -0.05813 -0.00605 9 3PZ -0.01593 0.09703 0.04339 0.03529 -0.10997 10 4XX 0.00003 0.00488 -0.01092 -0.00478 0.00193 11 4YY -0.00893 -0.00697 0.01370 0.00541 0.00056 12 4ZZ -0.00479 -0.00144 0.00197 0.00094 -0.00284 13 4XY -0.00191 0.00385 -0.00633 -0.00307 0.00012 14 4XZ 0.00054 -0.00999 -0.00517 -0.00374 0.01231 15 4YZ 0.00067 -0.00263 0.00108 -0.00163 0.01474 16 2 O 1S 0.06773 0.00876 -0.01556 -0.00134 0.00162 17 2S -0.14123 -0.01910 0.02943 0.00314 -0.00679 18 2PX 0.38948 0.10095 -0.17586 -0.02785 0.01696 19 2PY -0.03191 -0.03784 0.10371 -0.10298 -0.02167 20 2PZ -0.03414 0.20065 0.09642 0.07324 -0.24830 21 3S -0.27574 -0.02804 0.06320 -0.00088 0.00858 22 3PX 0.21596 0.06403 -0.10497 -0.01940 0.01633 23 3PY -0.02272 -0.02572 0.06504 -0.06118 -0.01428 24 3PZ -0.01942 0.12581 0.06106 0.04623 -0.15936 25 4XX 0.02771 0.00619 -0.01071 -0.00115 -0.00019 26 4YY 0.00010 -0.00177 0.00169 0.00107 -0.00136 27 4ZZ -0.00103 -0.00181 -0.00001 0.00018 -0.00109 28 4XY -0.00389 -0.00268 0.00695 -0.00704 -0.00182 29 4XZ -0.00259 0.01334 0.00621 0.00460 -0.01618 30 4YZ 0.00007 -0.00003 -0.00006 0.00008 0.00124 31 3 C 1S 0.01270 -0.01555 0.01520 0.00547 -0.00821 32 2S -0.02468 0.03227 -0.03323 -0.01812 0.01910 33 2PX -0.04568 0.13337 -0.20664 -0.17569 0.02588 34 2PY 0.20224 -0.00489 -0.01221 0.15948 0.05303 35 2PZ -0.03131 -0.02755 0.03859 -0.05111 0.27302 36 3S -0.07833 0.05683 -0.03581 0.00109 0.02448 37 3PX -0.02318 0.06918 -0.09100 -0.07554 0.00449 38 3PY 0.12061 0.01275 -0.01574 0.06512 0.03611 39 3PZ -0.01590 -0.01732 0.00641 -0.02445 0.13859 40 4XX 0.00259 0.00320 0.00018 -0.00689 0.00997 41 4YY -0.00380 -0.00472 0.00871 0.00248 0.00509 42 4ZZ 0.00658 -0.00119 -0.00590 0.00906 -0.01694 43 4XY -0.00449 -0.00107 0.00150 -0.01492 -0.00800 44 4XZ -0.00248 -0.00232 -0.00999 -0.00591 -0.00585 45 4YZ 0.00344 -0.00686 0.00275 0.00086 0.01447 46 4 H 1S 0.04686 0.02517 -0.04460 0.07108 -0.18098 47 2S 0.03947 0.00004 -0.04685 0.07204 -0.18038 48 5 C 1S 0.00339 -0.00901 -0.00100 -0.00185 -0.00889 49 2S -0.00367 0.02245 -0.00020 0.00683 0.02554 50 2PX 0.04248 -0.05332 0.23969 0.18277 -0.04475 51 2PY 0.02070 -0.06978 0.06732 -0.27801 -0.07070 52 2PZ 0.01518 -0.17150 -0.14012 0.04989 -0.21358 53 3S -0.01555 0.03317 -0.00176 -0.00717 0.01697 54 3PX 0.00991 -0.00886 0.10789 0.09470 -0.02733 55 3PY 0.02621 -0.04160 0.03151 -0.13282 -0.01890 56 3PZ 0.00291 -0.08092 -0.05782 0.02584 -0.09328 57 4XX -0.00594 0.00862 -0.00650 -0.00793 0.01030 58 4YY 0.00740 0.00271 0.01864 -0.00310 0.00333 59 4ZZ 0.00141 -0.01516 -0.01236 0.00980 -0.01772 60 4XY -0.00220 -0.00526 0.00868 -0.01304 -0.00595 61 4XZ 0.00045 0.00337 -0.00616 -0.00433 -0.00644 62 4YZ -0.00120 -0.00134 -0.00081 0.00735 0.00374 63 6 H 1S 0.08037 -0.04249 0.06812 0.12053 0.13450 64 2S 0.05439 -0.04621 0.08091 0.11759 0.11467 65 7 H 1S 0.02080 -0.01709 0.15649 -0.11604 -0.00796 66 2S 0.01219 -0.01925 0.15806 -0.11772 -0.01449 67 8 H 1S 0.00811 -0.11819 -0.09901 0.06289 -0.14977 68 2S 0.01174 -0.12705 -0.10632 0.06544 -0.16281 69 9 N 1S 0.00087 -0.00204 0.00238 0.00389 -0.00530 70 2S 0.00114 0.00449 -0.01018 -0.00384 0.01167 71 2PX 0.04987 0.06989 -0.14396 -0.01742 0.01668 72 2PY -0.01451 0.00167 -0.02590 0.10325 0.01541 73 2PZ -0.02124 0.03424 -0.01370 0.01563 -0.17777 74 3S -0.01489 0.01294 0.01604 -0.03876 0.02443 75 3PX -0.01755 0.04139 -0.07220 -0.02258 0.00485 76 3PY -0.01952 -0.00253 0.00472 0.06224 0.01020 77 3PZ -0.01333 0.02363 -0.01135 0.00769 -0.13281 78 4XX 0.01028 0.00280 -0.00259 0.00129 0.00124 79 4YY -0.00793 -0.00109 0.00479 -0.00235 -0.00071 80 4ZZ 0.00023 -0.00251 -0.00230 0.00198 -0.00241 81 4XY 0.00130 -0.00398 0.01046 -0.01080 -0.00360 82 4XZ 0.00045 -0.00720 -0.00529 -0.00199 0.00700 83 4YZ -0.00041 0.00562 0.00102 0.00272 -0.00397 84 10 H 1S -0.01717 -0.02544 0.07550 -0.06297 -0.02537 85 2S -0.03328 -0.01978 0.06952 -0.04830 -0.02021 86 11 C 1S -0.01809 0.00023 -0.01710 0.00548 0.00051 87 2S 0.04265 0.00375 0.03592 -0.01802 -0.00339 88 2PX -0.03731 -0.02849 0.16076 -0.04126 -0.02491 89 2PY 0.21403 -0.03243 0.14200 -0.21033 -0.06120 90 2PZ -0.02634 -0.19072 -0.07274 -0.02912 0.06714 91 3S 0.08118 -0.00551 0.06035 0.00021 0.01325 92 3PX -0.02759 0.00333 0.07782 -0.04166 -0.00690 93 3PY 0.09422 -0.02022 0.06551 -0.09557 -0.03716 94 3PZ -0.02406 -0.08198 -0.03786 -0.01459 0.03986 95 4XX 0.00132 0.00824 -0.01165 -0.00671 -0.00195 96 4YY -0.00096 0.00772 0.00897 0.00953 0.00037 97 4ZZ -0.00410 -0.01614 -0.00246 0.00112 0.00274 98 4XY 0.00445 0.00018 0.00393 -0.01091 -0.00160 99 4XZ 0.00186 -0.00222 -0.00177 -0.00036 0.00960 100 4YZ -0.00656 0.01260 -0.00121 0.00877 0.00089 101 12 H 1S -0.02614 -0.13942 -0.02632 -0.00602 0.04926 102 2S -0.02487 -0.14943 -0.03764 -0.00038 0.03406 103 13 H 1S -0.09219 0.08668 0.00514 0.12375 0.00085 104 2S -0.09237 0.08231 -0.00229 0.12990 -0.00134 105 14 C 1S -0.01133 -0.00299 -0.01048 -0.00836 -0.00856 106 2S 0.02621 0.01076 0.02653 0.01974 0.01526 107 2PX -0.16097 0.09724 -0.22836 -0.10192 0.01100 108 2PY -0.09009 0.02561 -0.05261 0.28939 0.14914 109 2PZ 0.03834 0.27339 0.11297 0.00397 0.09180 110 3S 0.03782 -0.00124 0.03583 0.02516 0.05222 111 3PX -0.06603 0.04848 -0.10778 -0.04455 -0.00453 112 3PY -0.02783 0.00515 -0.01225 0.14154 0.08872 113 3PZ 0.02912 0.12430 0.05090 0.00717 0.04327 114 4XX -0.00567 0.01642 -0.01371 -0.01013 0.00442 115 4YY 0.00304 0.00594 0.01651 0.00144 0.00151 116 4ZZ -0.00046 -0.02419 -0.00844 0.00628 -0.00851 117 4XY 0.00684 -0.00386 0.00661 -0.00566 -0.00608 118 4XZ -0.00443 0.00334 -0.00357 -0.00298 0.00011 119 4YZ -0.00171 0.00366 -0.00106 0.01084 -0.00024 120 15 H 1S -0.01232 -0.20036 -0.06871 0.02843 -0.05905 121 2S -0.00857 -0.20214 -0.07728 0.03192 -0.07342 122 16 H 1S -0.08316 0.12536 -0.13039 -0.07823 0.03062 123 2S -0.08254 0.12148 -0.13379 -0.08412 0.03287 26 27 28 29 30 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.24368 -0.23478 0.03231 0.07672 0.11325 1 1 C 1S -0.00702 0.01134 -0.00184 -0.00078 0.00496 2 2S 0.01564 -0.02449 -0.02516 0.03824 -0.03595 3 2PX 0.02546 -0.03706 0.00777 -0.00375 -0.02548 4 2PY 0.01045 -0.08190 0.02657 0.01191 -0.01739 5 2PZ -0.01828 0.00614 0.49591 0.12438 -0.08315 6 3S 0.02959 -0.06751 0.21178 -0.21640 0.14335 7 3PX 0.02567 -0.00458 0.07183 0.02173 0.00108 8 3PY -0.03107 0.12180 0.01616 -0.00899 0.03335 9 3PZ -0.03620 -0.00285 0.47099 0.12134 -0.16303 10 4XX -0.00097 0.00242 0.00316 -0.01289 -0.00096 11 4YY 0.00139 -0.00086 -0.00293 0.01316 -0.00021 12 4ZZ -0.00105 -0.00222 -0.00128 0.00116 0.00139 13 4XY 0.01338 -0.04666 0.00064 0.00124 0.00391 14 4XZ 0.03319 0.01024 0.02256 0.00475 0.00120 15 4YZ -0.01756 -0.00363 0.01145 0.00196 0.00344 16 2 O 1S 0.00031 -0.00227 0.00016 -0.00327 -0.00008 17 2S -0.00462 0.00533 0.00480 -0.00413 0.00535 18 2PX -0.02559 0.00583 -0.00600 -0.04019 -0.00378 19 2PY -0.16395 0.55986 -0.01011 -0.03323 -0.02078 20 2PZ -0.36531 -0.11183 -0.34372 -0.06109 0.06534 21 3S 0.01349 0.01983 -0.02056 0.08756 -0.03252 22 3PX -0.01353 0.00702 -0.02348 0.00894 -0.01856 23 3PY -0.11599 0.39506 -0.00923 -0.03103 -0.01388 24 3PZ -0.26724 -0.08434 -0.36856 -0.07419 0.07949 25 4XX -0.00232 0.00023 -0.00016 0.00254 0.00006 26 4YY -0.00070 -0.00119 0.00116 -0.00578 -0.00023 27 4ZZ -0.00028 0.00021 0.00270 -0.00496 0.00270 28 4XY -0.00645 0.02048 0.00062 -0.00090 -0.00264 29 4XZ -0.01672 -0.00491 0.00407 0.00203 -0.00055 30 4YZ -0.00139 -0.00099 0.00182 -0.00006 0.00114 31 3 C 1S -0.00710 0.02978 0.01046 -0.04075 0.04317 32 2S 0.01599 -0.04977 -0.01176 0.06343 -0.03502 33 2PX -0.05145 0.12286 0.01735 -0.05116 0.01106 34 2PY -0.04009 0.15930 0.00645 0.02352 -0.10651 35 2PZ 0.01139 -0.03095 0.03788 -0.00586 0.14557 36 3S 0.03715 -0.27298 -0.20527 0.50446 -0.88379 37 3PX -0.05873 0.03308 0.02759 -0.24655 0.11453 38 3PY 0.00279 0.14037 0.10037 0.08997 -0.19229 39 3PZ 0.02470 -0.04232 0.29032 -0.00971 0.36356 40 4XX -0.00198 0.00621 -0.00694 0.00066 -0.00035 41 4YY 0.00213 -0.00453 -0.00537 -0.00865 0.00147 42 4ZZ -0.00123 0.00318 0.01261 0.00040 0.00873 43 4XY 0.00127 -0.00471 0.00018 0.00823 -0.00233 44 4XZ 0.00073 0.00163 -0.01297 0.00225 0.00384 45 4YZ -0.00060 -0.00167 -0.02863 -0.00936 0.00136 46 4 H 1S -0.00795 0.02443 0.10327 0.03179 0.02230 47 2S -0.00969 0.04660 0.52353 -0.18673 0.86111 48 5 C 1S -0.00130 -0.01474 0.02683 -0.05188 0.02068 49 2S -0.00883 0.01976 -0.05503 0.07135 -0.03331 50 2PX 0.03927 -0.07415 0.03851 0.05569 -0.07684 51 2PY 0.00577 -0.04747 -0.02790 0.04812 -0.11969 52 2PZ -0.01279 -0.01385 -0.01954 0.05194 0.08869 53 3S 0.06981 0.14538 -0.29465 0.77532 -0.31457 54 3PX 0.00769 -0.08332 0.01193 0.08441 -0.28366 55 3PY -0.03822 -0.04293 -0.20442 0.15772 -0.33048 56 3PZ -0.00552 -0.02944 -0.19070 0.12226 0.12615 57 4XX -0.00093 -0.00111 0.00235 0.00085 0.00300 58 4YY 0.00304 -0.00363 0.00029 -0.01050 0.00595 59 4ZZ -0.00407 0.00060 0.00011 -0.00133 -0.00445 60 4XY 0.00279 -0.00767 0.00236 -0.00656 0.00244 61 4XZ -0.00093 0.00265 -0.00186 -0.00172 -0.00621 62 4YZ 0.00028 0.00046 -0.00463 0.00191 -0.00629 63 6 H 1S 0.00523 -0.00109 -0.06166 -0.05341 0.00927 64 2S -0.04221 0.03766 -0.24127 -0.50616 0.29804 65 7 H 1S 0.02667 -0.05349 0.01744 -0.03279 0.03888 66 2S 0.04768 -0.07143 0.23761 -0.54467 0.76979 67 8 H 1S -0.01814 0.00599 -0.00576 0.01073 -0.03697 68 2S -0.03381 0.00639 0.24509 -0.40560 -0.26793 69 9 N 1S 0.02175 -0.03370 -0.00475 -0.05359 -0.02799 70 2S -0.04369 0.06595 0.01061 0.11102 0.04722 71 2PX 0.00728 -0.10508 0.01968 -0.04561 -0.04898 72 2PY -0.00715 0.13121 -0.02468 -0.10921 -0.11912 73 2PZ 0.45999 0.13241 -0.23536 -0.05606 0.03915 74 3S -0.14908 0.28387 -0.02506 0.61719 0.37692 75 3PX -0.00324 -0.08378 0.02623 -0.23256 -0.17172 76 3PY -0.00297 0.10132 -0.09916 -0.23005 -0.29786 77 3PZ 0.39317 0.11931 -0.27041 -0.04291 0.01352 78 4XX 0.00192 -0.00662 -0.00459 0.00064 -0.00548 79 4YY 0.00133 -0.00537 -0.00065 -0.00576 -0.00548 80 4ZZ 0.00446 -0.00224 0.00059 -0.01104 -0.00706 81 4XY 0.00011 -0.00205 0.00388 -0.01174 -0.00132 82 4XZ -0.00412 -0.00206 -0.01137 -0.00139 0.00926 83 4YZ 0.00184 0.00178 0.02654 0.00377 -0.00228 84 10 H 1S 0.01887 -0.01678 -0.00890 -0.08066 -0.03979 85 2S 0.03647 -0.09602 -0.01783 -0.83248 -0.66616 86 11 C 1S -0.00774 0.01085 0.01417 -0.05513 -0.03576 87 2S 0.01646 -0.02123 -0.03987 0.06667 0.01476 88 2PX -0.01867 0.06126 0.03310 0.10221 0.05156 89 2PY 0.00927 -0.04385 0.03266 -0.13213 -0.02772 90 2PZ -0.12100 -0.02627 -0.03853 0.02823 0.16484 91 3S 0.05476 -0.06750 -0.09893 0.95926 0.81212 92 3PX -0.02364 0.04000 0.02090 0.21478 0.16383 93 3PY 0.01552 -0.03088 0.20505 -0.29595 0.14261 94 3PZ -0.04080 -0.00200 -0.16137 0.04167 0.34178 95 4XX 0.00516 -0.00119 -0.00170 0.00583 0.00173 96 4YY 0.00704 0.00478 -0.00199 -0.01305 0.00170 97 4ZZ -0.01361 -0.00171 0.00647 -0.00530 -0.01287 98 4XY -0.00047 -0.00588 -0.00067 0.00862 0.00444 99 4XZ -0.02210 -0.00732 0.01574 0.00305 -0.00227 100 4YZ 0.00648 0.00397 0.00203 -0.00528 0.01136 101 12 H 1S -0.12234 -0.02615 0.04361 0.01247 -0.06344 102 2S -0.17260 -0.03238 0.32693 -0.49040 -0.89211 103 13 H 1S 0.06951 0.05581 -0.01596 -0.05371 0.03030 104 2S 0.08805 0.08061 0.07217 -0.81221 0.07269 105 14 C 1S -0.00830 -0.00261 0.02528 -0.04833 0.03911 106 2S 0.02463 0.00612 -0.01559 0.07869 -0.02502 107 2PX -0.03041 -0.00485 0.00111 0.11072 0.02248 108 2PY -0.04103 0.02116 0.02143 -0.00558 -0.00736 109 2PZ 0.02722 0.00973 0.01533 -0.05658 0.18109 110 3S 0.01461 0.00344 -0.50210 0.63536 -0.79680 111 3PX 0.02728 0.00799 0.08843 0.32792 0.20529 112 3PY -0.04120 -0.00823 0.05783 0.01414 0.16577 113 3PZ -0.02217 -0.00009 0.08060 -0.17439 0.37916 114 4XX -0.00075 -0.00041 -0.00071 -0.01588 -0.00072 115 4YY 0.00446 0.00067 0.00134 0.00652 -0.00214 116 4ZZ -0.00416 -0.00081 0.00522 -0.00118 0.01220 117 4XY 0.00212 -0.00309 0.00258 -0.00258 -0.00433 118 4XZ -0.00068 -0.00048 0.00224 -0.00112 -0.00746 119 4YZ 0.00246 0.00092 -0.00100 0.00086 -0.00582 120 15 H 1S -0.02239 -0.00516 0.00973 0.01345 0.05079 121 2S -0.06945 -0.01261 0.22369 -0.39871 0.94202 122 16 H 1S -0.00892 -0.00075 -0.00749 -0.05155 -0.02024 123 2S -0.03403 -0.00590 0.06509 -0.70993 -0.10171 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.11499 0.12509 0.15619 0.15977 0.16277 1 1 C 1S -0.02239 0.02899 0.01869 0.01295 0.00999 2 2S 0.04342 -0.03304 -0.01774 -0.00731 0.02653 3 2PX 0.05877 -0.05533 -0.03394 -0.03296 0.01187 4 2PY -0.00890 0.05560 -0.07982 -0.04589 0.00968 5 2PZ 0.04772 -0.00902 0.06427 -0.04177 0.04588 6 3S 0.25288 -0.36856 -0.40534 -0.17733 -0.36951 7 3PX 0.06591 0.11181 -0.20781 0.18979 -0.07380 8 3PY 0.08368 -0.09035 -0.11675 0.08877 0.05677 9 3PZ 0.03539 -0.02707 0.00133 0.01854 0.09329 10 4XX 0.00454 -0.00004 -0.00184 -0.00478 0.00737 11 4YY -0.00683 0.01430 0.00421 0.01413 0.00009 12 4ZZ 0.00249 -0.00506 0.00040 -0.00440 -0.00233 13 4XY -0.00185 -0.00553 0.00191 0.00343 -0.00136 14 4XZ 0.00382 0.00215 0.00100 0.00219 -0.00101 15 4YZ 0.00497 -0.00333 0.00019 0.00155 -0.00011 16 2 O 1S 0.00653 -0.01287 0.00356 -0.00875 -0.00596 17 2S -0.01946 0.01747 -0.00976 0.00357 0.01248 18 2PX -0.00584 0.01760 -0.00385 -0.01184 0.02300 19 2PY 0.05243 -0.03641 0.04204 0.04244 0.04799 20 2PZ -0.00919 0.02075 -0.01543 0.02858 -0.03873 21 3S -0.03914 0.20163 -0.04905 0.19601 0.06781 22 3PX -0.02633 0.08544 -0.00699 0.05677 0.05365 23 3PY 0.02220 -0.02244 0.04959 0.01264 0.01744 24 3PZ -0.02046 0.01967 -0.01015 0.00977 -0.04189 25 4XX -0.00547 0.00274 -0.00114 0.00106 0.00193 26 4YY 0.00092 -0.00568 0.00181 -0.00588 0.00012 27 4ZZ 0.00084 -0.00734 -0.00184 -0.00779 -0.00365 28 4XY 0.00096 0.00301 -0.00104 -0.00266 0.00049 29 4XZ 0.00125 -0.00004 0.00283 -0.00252 0.00073 30 4YZ -0.00011 -0.00158 -0.00127 -0.00067 0.00088 31 3 C 1S 0.01216 -0.06470 -0.00666 -0.06664 -0.07345 32 2S -0.00328 0.08834 -0.01027 0.09002 0.06454 33 2PX -0.00219 -0.09037 -0.07064 -0.07927 0.04951 34 2PY 0.09796 0.09284 -0.01088 0.07003 0.08359 35 2PZ 0.06539 0.00459 0.06932 -0.02641 -0.09337 36 3S -0.23657 1.00947 0.33912 0.99600 1.34451 37 3PX -0.09366 -0.40882 -0.20411 -0.17874 0.27796 38 3PY 0.29360 0.32843 -0.09192 0.56488 0.09389 39 3PZ 0.13273 -0.04804 0.09727 -0.12958 -0.21560 40 4XX -0.00867 0.00296 0.00337 -0.00856 -0.00478 41 4YY 0.00517 -0.00732 -0.00297 -0.00408 -0.00196 42 4ZZ 0.00479 -0.00824 0.00105 -0.00047 -0.00898 43 4XY 0.00509 0.00120 -0.01285 -0.00505 0.00128 44 4XZ 0.00874 0.00360 0.00638 0.00750 -0.01115 45 4YZ -0.00822 -0.00076 -0.00220 -0.00831 0.00160 46 4 H 1S 0.04715 -0.02318 0.02551 0.00616 -0.04827 47 2S 0.28384 -0.55358 0.20275 -0.65686 -0.88067 48 5 C 1S -0.02926 -0.05925 -0.05465 0.08341 0.04297 49 2S 0.01185 0.04697 0.06736 -0.10117 -0.04594 50 2PX -0.00010 0.05052 -0.02303 -0.14456 0.07730 51 2PY 0.05929 0.00764 -0.06997 -0.15403 0.03572 52 2PZ 0.17842 0.06067 0.18461 0.06171 -0.07631 53 3S 0.65886 1.20793 0.83791 -1.29075 -0.77457 54 3PX -0.16088 0.27550 0.17147 -0.41096 0.45841 55 3PY 0.03699 -0.20802 -0.23800 -0.69105 0.07097 56 3PZ 0.43642 0.04612 0.68683 0.30367 -0.21632 57 4XX -0.00028 0.00026 -0.00309 0.00730 0.00568 58 4YY 0.00436 0.00236 -0.00375 0.01269 -0.00910 59 4ZZ -0.01275 -0.01387 -0.00542 0.00038 0.01079 60 4XY -0.00590 -0.00226 0.01223 0.00246 -0.00399 61 4XZ -0.00587 0.00419 0.00129 -0.00404 0.00942 62 4YZ -0.00309 -0.00765 0.00673 0.00032 -0.00286 63 6 H 1S -0.04818 -0.01924 0.00647 -0.05643 0.01565 64 2S -0.41594 -0.84212 -0.25250 -0.88128 -0.27170 65 7 H 1S 0.00728 0.01683 0.02270 0.06631 -0.05876 66 2S -0.08392 -0.33944 0.16337 1.52299 -0.24477 67 8 H 1S -0.04631 -0.04534 -0.04486 0.00050 0.05863 68 2S -0.87295 -0.63370 -1.19107 0.18176 0.63173 69 9 N 1S 0.06978 -0.05213 0.02079 0.00919 0.01980 70 2S -0.10010 0.09267 -0.05778 -0.00117 -0.02664 71 2PX 0.05429 0.01904 -0.07716 -0.13635 0.01269 72 2PY 0.16233 -0.00630 0.04165 -0.01672 0.08564 73 2PZ -0.09123 0.02634 0.00021 -0.04885 -0.02203 74 3S -1.05323 0.58955 -0.09024 -0.18667 -0.22329 75 3PX 0.09771 0.06930 -0.07214 -0.45015 -0.04212 76 3PY 0.40240 -0.16797 0.22506 -0.09091 0.24076 77 3PZ -0.21438 0.02943 0.02775 -0.07167 -0.09552 78 4XX 0.01127 -0.01181 0.01525 0.01129 0.01322 79 4YY 0.01903 -0.01298 -0.00503 0.00126 0.00644 80 4ZZ 0.01558 -0.00367 -0.00526 0.00080 -0.00141 81 4XY -0.00216 0.00974 -0.00161 -0.00032 0.00522 82 4XZ 0.00701 0.00105 -0.00633 0.00499 0.00128 83 4YZ 0.00763 0.00409 -0.00207 0.00302 0.00343 84 10 H 1S 0.07242 -0.04009 0.02413 -0.02061 0.06841 85 2S 1.08896 -0.38503 0.19184 -0.32179 0.48557 86 11 C 1S -0.02227 0.07611 -0.04204 -0.01392 -0.09979 87 2S 0.03444 -0.10558 0.06295 -0.00284 0.11913 88 2PX -0.07929 0.00620 -0.05615 -0.10389 0.09061 89 2PY 0.04615 0.15741 -0.10111 0.02308 0.02193 90 2PZ 0.14723 0.06283 -0.07843 0.03260 0.10351 91 3S 0.30128 -1.18662 0.65934 0.49156 1.69678 92 3PX -0.39769 0.03638 0.14810 -0.39118 0.38282 93 3PY -0.02206 0.58033 -0.43250 0.22609 0.18920 94 3PZ 0.42819 0.10035 -0.19287 0.14395 0.23296 95 4XX -0.00954 0.01368 -0.01850 -0.01288 -0.00695 96 4YY 0.00950 -0.00293 0.00318 0.01517 -0.00596 97 4ZZ -0.00173 0.00582 0.00591 0.00113 -0.00736 98 4XY 0.00090 -0.00577 -0.00555 0.00019 -0.00746 99 4XZ 0.00056 0.00116 0.00200 -0.00443 0.00566 100 4YZ 0.00219 0.00679 -0.01323 0.00294 0.00768 101 12 H 1S -0.01634 0.01411 0.03721 -0.00617 -0.04743 102 2S -0.59105 0.40014 -0.00925 -0.15203 -1.09642 103 13 H 1S 0.01720 0.03352 -0.05274 0.05172 0.01049 104 2S 0.34211 1.10320 -0.85958 0.30824 -0.40531 105 14 C 1S -0.04447 0.05743 0.06000 -0.04152 0.08230 106 2S 0.05738 -0.04624 -0.06514 0.06654 -0.09060 107 2PX 0.11839 -0.01465 -0.22356 -0.05314 -0.00966 108 2PY 0.02383 -0.02560 -0.02142 0.03742 0.09198 109 2PZ 0.06359 0.08841 -0.09540 -0.10957 0.05118 110 3S 0.77155 -1.16110 -1.01782 0.54698 -1.41702 111 3PX 0.40270 0.11038 -0.79838 0.12543 -0.02014 112 3PY -0.02281 -0.38411 0.02681 0.29853 0.46663 113 3PZ 0.07372 0.14581 -0.42759 -0.49654 0.14668 114 4XX -0.00118 -0.00496 0.01526 0.00564 -0.00131 115 4YY -0.01095 -0.00020 0.00009 -0.01750 0.00939 116 4ZZ 0.00422 0.01667 -0.00091 0.00331 0.00778 117 4XY 0.00928 -0.00152 0.00448 0.00769 0.00729 118 4XZ -0.00922 -0.00512 0.00075 -0.01023 0.00060 119 4YZ 0.00019 0.00549 0.01084 -0.00102 -0.01148 120 15 H 1S 0.02883 0.06172 -0.01218 -0.01185 0.04663 121 2S 0.02231 0.76071 -0.12243 -0.80085 0.74034 122 16 H 1S -0.01474 -0.04237 0.07826 0.00427 -0.01691 123 2S -0.78079 0.15617 1.50050 -0.02492 0.44980 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.17596 0.18568 0.19609 0.21385 0.23271 1 1 C 1S -0.03487 -0.00242 -0.05562 0.03199 -0.03905 2 2S 0.06327 -0.02392 0.10373 -0.06988 0.04790 3 2PX 0.04522 -0.06879 0.05597 -0.10594 0.00606 4 2PY -0.04525 0.03998 -0.04038 -0.16970 0.00791 5 2PZ -0.10905 -0.12696 0.11755 0.01543 0.01791 6 3S 0.39292 0.10675 0.66425 -0.52727 0.69833 7 3PX 0.15245 -0.33296 0.05829 -0.51418 -0.06593 8 3PY 0.06760 -0.16793 0.01204 -0.31374 -0.05335 9 3PZ -0.22248 -0.24863 0.15571 0.16486 0.10968 10 4XX -0.01257 -0.02114 -0.02482 -0.00731 -0.01767 11 4YY -0.00195 0.01398 0.00553 0.01159 0.01063 12 4ZZ 0.00244 0.00445 0.00872 -0.00059 0.00423 13 4XY 0.00389 -0.00790 0.00673 0.00779 -0.00915 14 4XZ -0.00129 0.00359 -0.00120 0.00177 0.00257 15 4YZ -0.00158 0.00291 -0.00024 -0.00063 -0.00171 16 2 O 1S 0.00230 0.02339 0.01643 0.02196 0.02841 17 2S -0.00557 -0.03190 -0.03505 -0.03734 -0.06667 18 2PX -0.03839 -0.07188 -0.09803 -0.03460 -0.08675 19 2PY 0.06267 -0.00880 0.01282 0.05998 -0.04849 20 2PZ 0.05679 0.09714 -0.05726 -0.02016 0.00290 21 3S 0.00341 -0.35065 -0.17475 -0.31768 -0.31807 22 3PX -0.03010 -0.16861 -0.13655 -0.13696 -0.19597 23 3PY 0.04128 0.00732 0.01856 0.10741 -0.03613 24 3PZ 0.08922 0.11443 -0.06972 -0.03947 -0.02194 25 4XX 0.00436 0.00151 0.00373 -0.00661 -0.00791 26 4YY -0.00283 0.01106 0.00029 0.01452 0.00738 27 4ZZ 0.00200 0.01108 0.00479 0.00523 0.00437 28 4XY -0.00191 0.00403 -0.00262 -0.00493 0.00258 29 4XZ -0.00153 -0.00242 0.00350 -0.00102 -0.00044 30 4YZ -0.00135 -0.00169 0.00207 0.00130 -0.00231 31 3 C 1S -0.04106 0.01720 0.00787 -0.01680 0.05557 32 2S 0.06545 -0.02548 -0.02466 0.03610 -0.05538 33 2PX 0.07502 -0.15365 0.01978 0.01931 -0.22820 34 2PY 0.09933 0.08233 0.03374 -0.18951 0.13265 35 2PZ 0.13429 0.25210 -0.09531 -0.12405 -0.10517 36 3S 0.56656 -0.21400 0.00088 0.08808 -0.94756 37 3PX 0.31631 -0.64063 0.28548 -0.26672 -1.05490 38 3PY 0.35460 0.02990 -0.03181 -0.71662 0.54413 39 3PZ 0.33509 0.93311 -0.25481 -0.35927 -0.31963 40 4XX -0.00815 0.01169 -0.00094 0.00741 0.02444 41 4YY 0.00414 -0.01368 0.00263 -0.01870 -0.00441 42 4ZZ -0.00178 0.00209 -0.00071 0.00575 -0.01560 43 4XY 0.00845 0.01502 0.01285 -0.01084 0.00070 44 4XZ 0.00215 0.00621 -0.00332 0.00123 0.00083 45 4YZ 0.00660 0.00348 0.00264 -0.00347 -0.00973 46 4 H 1S -0.02789 0.02749 -0.01407 0.01286 -0.06593 47 2S 0.04882 1.07362 -0.30446 -0.28451 -0.35634 48 5 C 1S 0.04543 -0.01015 0.02769 -0.05172 -0.07250 49 2S -0.02681 0.00466 -0.01324 0.03225 0.06561 50 2PX 0.03782 -0.07328 -0.00768 0.00658 -0.17639 51 2PY -0.00988 0.17227 0.21504 -0.02441 -0.11621 52 2PZ 0.04481 -0.15040 0.01949 -0.05188 -0.20656 53 3S -0.94480 0.21548 -0.50467 1.19090 1.37660 54 3PX 0.20274 -0.18098 0.09389 0.01941 -0.88713 55 3PY 0.01784 0.40418 0.97290 -0.44102 -0.58496 56 3PZ 0.00395 -0.69118 0.21569 -0.25582 -0.96883 57 4XX 0.01711 0.00016 -0.01156 0.00696 -0.02878 58 4YY 0.00160 -0.00448 0.01817 -0.00824 0.01483 59 4ZZ -0.00896 0.00259 -0.00196 -0.00389 0.00452 60 4XY -0.01492 -0.00830 -0.00761 0.01570 -0.00133 61 4XZ 0.00389 -0.02081 0.00969 0.00086 -0.00017 62 4YZ -0.00796 0.00045 0.00799 -0.00995 -0.01505 63 6 H 1S -0.01786 -0.07115 -0.02124 0.03519 -0.02417 64 2S -0.61196 -1.05921 0.23891 0.74003 -0.40775 65 7 H 1S -0.01477 -0.04104 -0.02113 0.04316 0.05934 66 2S 0.20120 -0.71294 -0.68738 -0.11940 0.30228 67 8 H 1S -0.04148 0.02622 -0.02249 -0.01066 0.06006 68 2S 0.10891 0.73796 0.01992 -0.12943 0.63164 69 9 N 1S 0.03746 0.00950 0.04434 0.05197 0.01312 70 2S -0.05780 -0.00693 -0.08342 -0.07117 -0.00780 71 2PX -0.05053 -0.09104 -0.20629 -0.21490 0.04749 72 2PY -0.01978 0.02473 -0.15081 0.00399 0.04207 73 2PZ 0.08891 0.04276 -0.04237 -0.04328 -0.06175 74 3S -0.59745 -0.17779 -0.53650 -0.88948 -0.35508 75 3PX -0.26635 -0.15561 -0.50986 -0.77360 0.19259 76 3PY -0.02395 -0.01841 -0.37622 0.02907 0.08791 77 3PZ 0.22936 0.07775 -0.15884 -0.09847 -0.09799 78 4XX 0.00363 0.01611 0.00863 0.02848 -0.00061 79 4YY 0.00407 -0.01679 0.00550 -0.01386 0.00110 80 4ZZ 0.01026 0.00564 0.00340 0.01296 0.00834 81 4XY -0.01703 0.00688 -0.01663 -0.00437 -0.02143 82 4XZ -0.00798 0.00529 -0.00031 0.00049 0.00568 83 4YZ -0.00918 -0.00043 0.00157 0.00846 0.00238 84 10 H 1S -0.01369 0.00405 -0.06098 -0.01821 -0.05116 85 2S -0.00466 -0.07843 -0.68872 -0.20121 0.27031 86 11 C 1S -0.01163 -0.04617 -0.00365 -0.07775 0.01350 87 2S 0.01397 0.07843 0.02753 0.07542 -0.02378 88 2PX -0.06953 -0.05186 -0.24935 -0.21218 -0.05931 89 2PY -0.11310 0.14809 -0.00535 0.11290 -0.21967 90 2PZ -0.28579 -0.05394 0.14678 -0.08064 0.03382 91 3S 0.15506 0.61190 -0.21472 1.40214 -0.24143 92 3PX -0.47632 -0.02380 -0.94293 -0.96233 -0.23416 93 3PY -0.39863 0.58798 -0.26034 0.85317 -0.61953 94 3PZ -1.06423 -0.10009 0.38552 -0.41301 0.18853 95 4XX -0.00443 -0.00914 -0.02398 -0.01882 0.00465 96 4YY 0.00047 -0.00010 0.01909 -0.00747 0.00530 97 4ZZ 0.00366 0.00379 0.00365 0.01809 -0.00950 98 4XY 0.01534 -0.00568 0.02034 0.00490 0.01332 99 4XZ -0.00107 -0.00488 0.00284 -0.00956 -0.00250 100 4YZ 0.00497 0.00553 -0.00233 0.01060 0.00001 101 12 H 1S 0.02379 -0.00735 -0.00773 0.05828 -0.05718 102 2S 1.10377 0.00543 -0.35219 0.29383 -0.24788 103 13 H 1S -0.02628 0.04946 0.01757 0.02906 -0.04965 104 2S -0.99955 0.26982 0.52615 0.16170 -0.45877 105 14 C 1S -0.00707 0.01868 -0.05106 0.06311 0.01534 106 2S 0.01059 0.01717 0.04979 -0.03641 0.01173 107 2PX 0.05605 -0.04615 -0.20835 0.20005 -0.04560 108 2PY -0.01901 0.14904 -0.01518 -0.06028 -0.18966 109 2PZ 0.21169 -0.06287 0.12812 -0.02408 0.09427 110 3S 0.04996 -0.57783 0.98773 -1.20410 -0.43736 111 3PX 0.19029 0.05031 -0.82007 1.18136 0.20183 112 3PY 0.06426 0.48110 -0.07276 -0.11369 -0.99616 113 3PZ 0.97779 -0.17745 0.55467 -0.23322 0.32969 114 4XX -0.00857 0.00263 0.00909 0.01328 0.00296 115 4YY 0.00123 0.00960 -0.01821 0.00145 -0.00124 116 4ZZ 0.00551 -0.00722 0.00560 -0.00375 0.00252 117 4XY 0.01274 0.01119 0.00614 0.00955 -0.02725 118 4XZ 0.01137 -0.00085 0.00893 -0.00965 -0.00538 119 4YZ 0.01020 -0.01097 -0.00198 0.00842 -0.00006 120 15 H 1S 0.04512 -0.04837 0.03573 -0.04082 0.01814 121 2S 1.04046 -0.22428 0.27316 0.17032 0.58049 122 16 H 1S -0.02767 0.02548 0.07974 0.01638 0.03006 123 2S -0.55996 0.36530 0.54433 -0.59578 -0.01156 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.25182 0.27577 0.33866 0.41262 0.49959 1 1 C 1S -0.01485 -0.12620 0.04438 0.03970 0.01930 2 2S 0.00761 0.14392 0.03974 0.01048 -0.41090 3 2PX -0.00654 0.17784 0.18215 -0.12451 -0.17493 4 2PY 0.19826 0.16003 0.08567 0.58673 0.20512 5 2PZ 0.04937 -0.10116 -0.00924 0.00624 -0.31663 6 3S 0.35117 2.65961 -1.58489 -1.04160 0.79890 7 3PX -0.05447 0.93112 2.57074 -1.32423 -0.13283 8 3PY 0.28673 0.47874 0.90777 2.18887 -0.36490 9 3PZ 0.15796 -0.11861 -0.07098 -0.03248 0.30086 10 4XX -0.00385 -0.00248 0.00607 0.00076 0.02094 11 4YY 0.00829 -0.02183 0.01819 0.03637 -0.04998 12 4ZZ -0.00021 0.01446 -0.02679 -0.01619 -0.01495 13 4XY -0.00771 0.00524 0.00088 -0.02251 -0.02725 14 4XZ -0.00030 0.00458 0.00145 -0.00321 0.00968 15 4YZ -0.01510 0.00307 -0.00084 0.01005 0.01359 16 2 O 1S 0.01405 0.01284 -0.11353 0.02130 0.01555 17 2S -0.03699 -0.03888 0.07490 -0.02142 0.00624 18 2PX -0.03497 -0.09439 0.13470 -0.00730 0.05829 19 2PY -0.09160 -0.02536 -0.05157 -0.16193 -0.00812 20 2PZ -0.02709 0.03813 0.01415 -0.01291 0.00398 21 3S -0.15827 -0.05573 2.49120 -0.56400 -0.42247 22 3PX -0.09530 -0.16315 0.99990 -0.15520 -0.22696 23 3PY -0.12374 -0.08625 -0.14878 -0.47898 0.03501 24 3PZ -0.04522 0.04194 -0.02337 0.01460 -0.02516 25 4XX -0.00770 -0.00643 -0.00327 -0.00242 -0.01953 26 4YY 0.00441 -0.00957 -0.06630 0.01799 0.01839 27 4ZZ -0.00034 0.00916 -0.08170 -0.00013 0.02758 28 4XY 0.00526 0.00152 -0.00372 0.01614 0.01609 29 4XZ 0.00108 -0.00395 -0.00337 0.00147 -0.01999 30 4YZ -0.00389 0.00166 -0.00142 0.00365 0.00266 31 3 C 1S 0.05848 0.06930 0.04293 0.01747 -0.00900 32 2S -0.05947 -0.04633 0.02805 -0.01500 -0.05037 33 2PX -0.10636 0.17655 -0.16972 0.13155 0.11829 34 2PY 0.01444 0.20495 -0.11420 -0.00393 0.11576 35 2PZ -0.22127 -0.03384 0.02466 0.06309 -0.12261 36 3S -1.12206 -1.41423 -1.77447 -0.20267 0.16314 37 3PX -0.38745 0.68623 -0.60963 1.40741 -0.00317 38 3PY 0.17581 1.44019 0.90067 0.27471 -0.16004 39 3PZ -0.89700 -0.09907 -0.11307 0.09289 0.12446 40 4XX 0.01134 -0.01247 -0.00564 0.04442 -0.04189 41 4YY 0.00176 0.03010 0.02029 -0.00387 -0.01513 42 4ZZ -0.00531 -0.00970 -0.00580 -0.02412 0.03084 43 4XY 0.02063 0.01762 -0.01045 0.03932 0.00722 44 4XZ 0.01933 -0.00029 -0.00232 -0.01220 0.01791 45 4YZ -0.00220 -0.00931 -0.00508 -0.01139 -0.01358 46 4 H 1S -0.04062 -0.03744 -0.00010 -0.06272 0.17841 47 2S -0.66479 -0.05805 0.15135 0.19680 -0.05302 48 5 C 1S -0.01076 -0.03849 -0.02717 0.00515 0.01591 49 2S 0.01623 0.00192 -0.03431 0.07179 -0.11412 50 2PX -0.26750 0.14107 0.03508 -0.02370 0.18970 51 2PY 0.10301 -0.10926 0.09516 -0.13507 0.14104 52 2PZ 0.13735 0.01101 -0.04252 -0.00568 -0.12131 53 3S 0.06512 0.99307 1.09559 -0.73074 0.37970 54 3PX -1.36478 0.29029 -0.55846 0.84146 -0.02965 55 3PY 0.43439 -0.99285 -0.02886 -0.25318 -0.10686 56 3PZ 0.60178 -0.02612 -0.52200 0.15956 0.27232 57 4XX -0.01720 -0.00306 -0.01079 -0.00245 0.01032 58 4YY 0.00742 -0.00181 0.01401 -0.00997 0.07036 59 4ZZ 0.00631 0.00143 -0.00562 0.01269 -0.07157 60 4XY -0.01773 -0.01436 0.02055 -0.02678 0.01209 61 4XZ -0.01030 0.00058 -0.01022 0.02543 -0.01349 62 4YZ 0.00757 -0.01353 -0.00629 -0.00587 -0.00113 63 6 H 1S -0.07204 -0.01677 0.03081 -0.08472 -0.10126 64 2S 0.48058 0.05850 -0.15996 0.32108 0.07585 65 7 H 1S -0.04721 -0.05638 0.06092 -0.12757 0.22500 66 2S 0.32249 0.05902 -0.39160 0.16348 -0.22308 67 8 H 1S -0.00371 0.01545 0.02066 0.04033 -0.31123 68 2S -0.58293 -0.31876 0.23292 -0.06221 -0.00210 69 9 N 1S -0.01961 0.04898 0.01115 -0.07045 -0.01495 70 2S 0.03096 -0.07522 0.03942 0.12635 0.05591 71 2PX 0.01354 0.01924 -0.17648 -0.21367 0.04149 72 2PY 0.01104 -0.20423 0.09861 0.27915 0.06180 73 2PZ 0.01933 0.00054 -0.02843 -0.00713 -0.08595 74 3S 0.31422 -0.90558 -0.69679 1.61142 -0.51693 75 3PX -0.01394 -0.13207 -1.21177 -1.13248 -0.12953 76 3PY 0.00898 -0.82012 -0.11112 1.38334 -0.17026 77 3PZ 0.09103 0.01655 -0.02876 -0.03742 -0.03340 78 4XX -0.00211 -0.01133 -0.01100 0.00487 -0.04531 79 4YY -0.00998 0.01775 0.04144 -0.02709 -0.02333 80 4ZZ -0.00170 0.01394 0.00086 -0.00668 0.04354 81 4XY 0.01842 -0.00026 0.01857 0.02909 0.04119 82 4XZ -0.01340 0.00707 -0.00508 0.00190 0.01589 83 4YZ 0.00778 0.00154 0.00147 -0.00691 -0.00147 84 10 H 1S 0.03191 0.02598 0.09023 0.01537 0.01768 85 2S -0.00999 -0.35872 -0.22339 0.16871 -0.11747 86 11 C 1S -0.02264 -0.03785 -0.02324 -0.00367 0.00503 87 2S 0.00623 0.00631 -0.07421 0.02429 -0.22543 88 2PX 0.10874 0.02505 0.04414 -0.12317 0.14106 89 2PY 0.08298 0.07788 -0.05332 -0.02627 -0.49423 90 2PZ -0.15948 -0.02818 -0.01868 0.05728 0.02003 91 3S 0.68026 0.92346 1.21803 0.20837 0.47146 92 3PX 0.53379 -0.07277 -0.94449 -0.72371 -0.37254 93 3PY 0.50265 0.86854 0.01874 -0.49774 0.79355 94 3PZ -0.67481 -0.08130 -0.27476 -0.01443 0.03883 95 4XX -0.00292 0.00071 -0.00988 -0.00421 -0.00703 96 4YY 0.00325 -0.01029 0.01152 -0.00468 0.00450 97 4ZZ -0.00135 0.00944 0.00307 0.01693 -0.01488 98 4XY -0.01538 0.00470 -0.01475 -0.01712 -0.03687 99 4XZ 0.01454 -0.00983 -0.00491 -0.00998 -0.01045 100 4YZ 0.01571 0.00615 0.00714 -0.01436 0.04421 101 12 H 1S 0.02955 0.02017 0.02073 0.06517 -0.06413 102 2S 0.51790 -0.00794 0.03283 -0.05964 -0.00673 103 13 H 1S 0.06640 -0.00819 0.05808 0.03171 0.23017 104 2S -0.25924 0.16951 -0.30466 -0.10882 -0.03369 105 14 C 1S 0.00395 0.06194 0.01319 -0.00451 -0.00806 106 2S 0.00395 -0.00514 -0.01542 -0.01281 0.08980 107 2PX 0.01000 -0.02360 0.01871 0.02887 -0.12231 108 2PY 0.30718 0.00780 -0.01900 -0.09172 0.19585 109 2PZ 0.09441 -0.15511 0.02087 -0.02269 -0.03076 110 3S -0.08483 -1.65648 -0.33397 0.27673 -0.45744 111 3PX 0.21173 0.63753 0.32060 -0.17313 0.28804 112 3PY 1.40363 -0.10375 -0.12485 -0.56414 -0.34762 113 3PZ 0.34130 -0.88329 0.12267 0.04605 -0.06768 114 4XX 0.00654 -0.01401 0.01387 0.00145 -0.00925 115 4YY -0.00559 0.01420 -0.01056 -0.00193 -0.04417 116 4ZZ 0.00058 0.00714 -0.00980 0.00040 0.04874 117 4XY 0.00718 0.00553 0.00185 0.00209 -0.02727 118 4XZ -0.00192 -0.01541 -0.00201 0.00438 0.00398 119 4YZ -0.01376 0.01061 -0.00022 0.02243 0.02696 120 15 H 1S 0.01853 -0.02758 -0.02945 -0.00103 0.16740 121 2S 0.33925 -0.42968 0.18204 -0.02170 -0.08839 122 16 H 1S 0.02263 -0.06410 0.08218 0.01983 -0.01029 123 2S -0.10596 0.28377 -0.02370 -0.00234 0.02152 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.51106 0.51794 0.53911 0.55801 0.60453 1 1 C 1S -0.00647 0.01137 -0.01485 -0.00513 0.02795 2 2S -0.07343 0.26886 0.03794 0.18490 -0.32236 3 2PX -0.02100 0.09790 0.09571 0.12424 -0.29238 4 2PY 0.10972 -0.14280 0.04066 -0.16913 0.11099 5 2PZ 0.28963 -0.21581 0.15576 0.25333 0.16273 6 3S 0.21597 -0.49587 0.05532 -0.36935 1.74798 7 3PX 0.02324 0.10571 0.22539 0.72772 0.45758 8 3PY -0.58390 0.52597 -0.26763 -0.00908 -0.65818 9 3PZ -0.32690 0.18792 -0.08551 -0.31215 -0.15494 10 4XX -0.00712 -0.00262 0.01183 -0.00576 0.02006 11 4YY -0.00852 0.06886 -0.01970 0.02271 0.07962 12 4ZZ 0.00073 -0.01399 0.00101 0.00387 -0.04591 13 4XY 0.00356 0.05349 0.01022 -0.00740 0.03905 14 4XZ -0.00473 0.00124 -0.00290 0.00696 -0.00161 15 4YZ -0.01387 0.01376 -0.00315 -0.01966 -0.02059 16 2 O 1S -0.00007 -0.01492 -0.00697 -0.01873 0.01552 17 2S 0.01296 0.01080 -0.04127 -0.03033 -0.05835 18 2PX -0.00689 -0.02310 -0.00632 -0.02844 -0.00691 19 2PY 0.08173 0.07160 -0.01847 -0.06787 0.14905 20 2PZ 0.00424 -0.01034 0.01810 0.04747 0.03915 21 3S -0.05452 0.30546 0.23447 0.66336 -0.19984 22 3PX -0.01453 0.17455 0.08668 0.25329 -0.26954 23 3PY 0.09325 -0.08270 0.04442 0.03589 0.13493 24 3PZ 0.04402 -0.02574 -0.01252 0.01389 -0.00205 25 4XX 0.00845 0.00711 -0.02032 -0.00648 -0.02492 26 4YY -0.00151 -0.00503 -0.01556 -0.01392 -0.00402 27 4ZZ 0.00524 -0.02309 -0.01963 -0.03291 -0.00671 28 4XY 0.00376 -0.02123 0.00573 -0.00359 -0.00700 29 4XZ 0.01879 -0.01343 0.00957 0.01444 0.00886 30 4YZ -0.00194 0.00303 -0.00575 -0.00661 -0.00540 31 3 C 1S -0.00665 -0.00990 0.02124 0.01217 -0.02604 32 2S -0.09006 0.18754 -0.06523 0.06254 0.27785 33 2PX -0.19584 -0.07251 0.16587 0.28058 -0.16295 34 2PY 0.08880 -0.41599 0.00416 -0.19216 -0.68632 35 2PZ 0.06575 -0.05394 0.16891 0.12546 0.18571 36 3S 0.48576 -0.65028 0.17397 -0.04180 -0.50269 37 3PX 0.20689 0.13715 -0.41877 -0.70113 -0.03254 38 3PY -0.26466 0.59247 0.30696 0.32842 1.32298 39 3PZ -0.03709 0.10533 -0.28316 -0.24075 -0.38530 40 4XX -0.02239 -0.02798 0.03819 0.06087 -0.00440 41 4YY 0.02260 0.01256 0.02663 -0.01076 0.03096 42 4ZZ -0.01486 0.02708 -0.05002 -0.01564 -0.01733 43 4XY -0.01311 0.03406 -0.02230 0.00053 -0.00131 44 4XZ -0.01888 0.00683 0.00405 0.06522 -0.01336 45 4YZ 0.01927 -0.02484 0.00081 -0.02168 0.00366 46 4 H 1S -0.06800 0.11817 -0.17849 0.00551 -0.23290 47 2S -0.01610 0.02213 -0.00936 -0.06959 -0.20513 48 5 C 1S 0.01064 -0.00092 -0.00487 0.00591 0.00555 49 2S 0.04379 -0.04621 -0.04399 0.08866 -0.08737 50 2PX 0.14651 0.22040 -0.29848 -0.38569 0.20920 51 2PY -0.29636 -0.03349 0.31901 -0.09223 0.09400 52 2PZ -0.10438 -0.02147 0.09587 -0.39378 0.16833 53 3S -0.28232 0.27898 0.02270 0.44873 0.26068 54 3PX -0.03535 -0.38332 0.31943 0.41759 -0.44783 55 3PY 0.61423 -0.14606 -0.48980 0.23694 -0.32415 56 3PZ 0.19971 -0.08572 -0.23170 0.54537 -0.39180 57 4XX -0.02719 0.00036 0.00839 0.07601 -0.00549 58 4YY 0.02764 0.01550 -0.01869 0.02003 -0.00588 59 4ZZ 0.01134 -0.01916 -0.00927 -0.05152 0.01309 60 4XY -0.00744 -0.02925 0.02968 -0.02571 0.00309 61 4XZ -0.00697 -0.01570 0.03814 0.01502 0.01466 62 4YZ 0.03055 0.00718 -0.04670 0.03515 -0.01121 63 6 H 1S 0.08528 -0.17545 0.12049 -0.17343 -0.03763 64 2S -0.08566 0.06643 -0.16508 0.01311 -0.22262 65 7 H 1S 0.00840 -0.00838 0.13026 -0.07940 -0.04807 66 2S -0.05988 0.07779 0.01795 -0.09605 0.03931 67 8 H 1S 0.02137 -0.06581 0.01934 -0.25539 0.11623 68 2S 0.02345 0.05759 0.02823 0.01602 0.09387 69 9 N 1S 0.02219 0.01610 0.01971 0.00910 -0.02118 70 2S -0.13855 -0.00639 -0.09785 0.07192 0.11435 71 2PX -0.04676 -0.05874 -0.03840 0.09147 0.12186 72 2PY -0.05321 0.03029 -0.07692 0.08588 0.08016 73 2PZ 0.16312 -0.12589 -0.01644 0.07751 0.07398 74 3S -0.01771 0.66596 0.24216 -0.66086 -1.01583 75 3PX 0.18906 0.07853 0.27101 -0.21646 0.00075 76 3PY -0.17397 0.20023 -0.09301 -0.37899 -0.45563 77 3PZ 0.06770 0.02997 0.03777 0.07955 -0.03399 78 4XX 0.02673 0.13294 0.04760 -0.02168 -0.02367 79 4YY -0.04515 -0.00415 0.00333 0.02581 -0.09016 80 4ZZ -0.01910 -0.05250 -0.04235 0.02339 0.07788 81 4XY 0.03314 -0.04192 0.01765 -0.04715 -0.00068 82 4XZ -0.01493 0.02658 0.00702 -0.01242 -0.00326 83 4YZ 0.00397 -0.00325 0.01040 0.01845 0.02303 84 10 H 1S 0.13799 0.03412 0.15097 -0.06958 -0.30749 85 2S -0.12454 0.27272 -0.05867 0.03838 0.07181 86 11 C 1S -0.01830 -0.01475 -0.00173 -0.00894 0.01181 87 2S 0.07230 0.26824 0.08817 -0.00879 -0.10453 88 2PX -0.30741 -0.61526 -0.35894 0.18343 0.26822 89 2PY -0.21122 0.03990 -0.16254 -0.07649 -0.13219 90 2PZ 0.23283 -0.15310 -0.01181 0.21481 0.11024 91 3S -0.49077 -0.47446 -0.49720 0.14705 0.18457 92 3PX 0.46566 0.91445 0.75628 -0.51023 -0.40351 93 3PY 0.44332 -0.13129 0.11909 0.41821 0.36063 94 3PZ -0.38784 0.23586 0.00682 -0.55333 -0.24255 95 4XX -0.01970 0.00121 -0.01995 0.01896 0.03384 96 4YY -0.06443 0.01248 0.02209 -0.04886 -0.01323 97 4ZZ 0.05507 -0.00516 -0.01185 0.03180 -0.00665 98 4XY -0.04413 0.00361 -0.02093 0.02705 0.00761 99 4XZ 0.00977 0.00480 0.00823 0.01026 -0.00385 100 4YZ 0.00270 0.01250 0.04683 0.01191 0.01611 101 12 H 1S 0.23986 -0.11295 -0.12393 0.12761 -0.03911 102 2S 0.03045 -0.04629 0.03776 0.16017 0.16378 103 13 H 1S -0.03649 -0.05747 0.20928 -0.10006 0.05105 104 2S 0.08087 -0.05568 -0.10211 0.12810 0.06149 105 14 C 1S 0.00006 -0.00058 -0.01628 -0.00383 -0.00838 106 2S -0.08594 0.05846 -0.05148 0.05735 0.05215 107 2PX 0.27346 -0.15124 0.28137 -0.12154 -0.06689 108 2PY 0.39510 0.22567 -0.09122 0.22498 -0.03957 109 2PZ 0.02716 -0.00170 -0.39417 -0.06038 -0.11623 110 3S 0.23447 -0.19286 -0.33115 -0.18853 -0.34298 111 3PX -0.43014 0.15833 -0.60574 0.24701 0.18771 112 3PY -0.45998 -0.32129 0.12097 -0.24355 0.07145 113 3PZ -0.02726 0.07023 0.67739 0.10345 0.20180 114 4XX 0.04266 -0.03724 -0.01025 -0.05395 -0.03421 115 4YY -0.01297 0.00494 -0.08787 0.01917 -0.00193 116 4ZZ -0.03616 0.03729 0.05435 0.03450 0.02297 117 4XY -0.05667 -0.00608 0.00994 -0.00147 -0.00289 118 4XZ 0.01786 -0.02023 0.04056 -0.00934 0.01432 119 4YZ 0.04847 0.01297 -0.02826 0.02655 -0.01169 120 15 H 1S -0.15347 0.15787 0.29663 0.10831 0.04411 121 2S 0.01950 0.04274 0.01947 -0.01954 -0.01190 122 16 H 1S 0.18468 -0.16636 0.04765 -0.21723 -0.01053 123 2S -0.12457 0.04941 0.04874 0.10086 0.09396 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.62200 0.63539 0.65522 0.67522 0.69399 1 1 C 1S 0.02042 0.01310 -0.01452 -0.00539 -0.05550 2 2S -0.08360 0.26008 0.08317 0.14805 0.39991 3 2PX 0.23184 0.22521 -0.17398 -0.13637 -0.77138 4 2PY 0.17454 -0.18066 0.15471 -0.40354 -0.04827 5 2PZ 0.47431 -0.34508 0.35128 0.30235 0.00470 6 3S -0.37623 -0.48995 0.28387 0.17238 0.09173 7 3PX -0.30602 -0.68634 0.33894 -0.28559 1.23908 8 3PY -0.43874 0.56514 -0.15561 1.78751 0.56055 9 3PZ -0.71006 0.43873 -0.67244 -0.67621 -0.07337 10 4XX 0.04897 0.04651 -0.05307 0.00957 -0.14700 11 4YY -0.04129 0.01345 0.03448 0.01294 0.07624 12 4ZZ -0.00957 -0.00337 0.01372 0.00135 0.05614 13 4XY -0.00331 0.00124 -0.02598 -0.00713 -0.01848 14 4XZ 0.00223 0.00316 -0.00056 0.01397 0.00373 15 4YZ 0.00457 -0.00656 0.00131 0.00917 0.00774 16 2 O 1S -0.00999 -0.00179 0.00244 0.01900 0.02494 17 2S 0.02479 0.04935 0.07000 -0.05238 -0.07444 18 2PX 0.11430 0.04764 -0.09679 -0.02707 -0.36874 19 2PY -0.00975 0.04119 0.12377 -0.14324 -0.02708 20 2PZ 0.10027 -0.08657 0.06814 0.10922 -0.01159 21 3S -0.02688 -0.27266 -0.00408 -0.24841 0.46571 22 3PX 0.06103 -0.01034 0.01226 -0.21372 -0.03916 23 3PY 0.04321 -0.08725 -0.02612 -0.26197 -0.08733 24 3PZ 0.05446 -0.00424 0.06207 0.06188 0.02511 25 4XX -0.04501 -0.01321 0.07589 0.00767 0.17109 26 4YY 0.01505 0.01626 0.00510 -0.00804 -0.04393 27 4ZZ 0.00660 0.01433 0.01462 -0.00744 -0.04611 28 4XY 0.01533 -0.02169 0.00305 -0.02214 0.00291 29 4XZ 0.02991 -0.01981 0.02180 0.01395 -0.00627 30 4YZ 0.00157 0.00585 0.01242 0.01880 0.00536 31 3 C 1S -0.01240 0.00329 0.02277 -0.01715 0.01013 32 2S 0.06241 -0.07109 -0.13920 0.19773 -0.01410 33 2PX 0.30125 -0.32126 -0.45616 0.09199 -0.01060 34 2PY 0.09243 -0.00167 0.05827 0.09194 -0.02147 35 2PZ -0.01649 -0.03086 -0.29864 -0.26215 -0.02348 36 3S -0.04504 0.34542 0.24741 -1.53628 -0.35318 37 3PX -0.58144 0.92405 1.01604 0.33277 0.41824 38 3PY -0.22865 -0.34987 -0.21765 0.17601 0.38230 39 3PZ 0.13982 0.19471 0.69857 0.75740 0.16282 40 4XX -0.04019 0.01484 0.01890 -0.04301 0.03435 41 4YY 0.02649 -0.01685 -0.03439 -0.04558 -0.05760 42 4ZZ 0.00732 0.00181 0.02406 0.06692 0.02227 43 4XY 0.02596 0.01791 0.00966 0.00622 0.00142 44 4XZ -0.00845 -0.00231 0.01938 -0.02549 -0.00164 45 4YZ 0.00219 0.00044 0.00334 -0.01262 0.00988 46 4 H 1S -0.01009 0.07567 0.17163 0.10966 0.07009 47 2S -0.01350 0.14344 0.25197 0.19798 0.04044 48 5 C 1S 0.02745 -0.00062 -0.03963 0.00601 0.02326 49 2S -0.26174 0.08637 0.30396 -0.02618 -0.13565 50 2PX 0.12071 -0.28256 -0.15607 0.39790 -0.32449 51 2PY 0.31908 0.09523 -0.23636 -0.04540 0.31545 52 2PZ 0.16695 0.26834 -0.25982 0.28516 0.17528 53 3S 0.91360 -0.66082 -1.09768 -0.32954 0.42834 54 3PX -0.38438 0.61809 0.43913 -0.71235 0.91007 55 3PY -0.81873 0.01660 0.57108 -0.11300 -0.76851 56 3PZ -0.41023 -0.47783 0.66563 -0.94021 -0.33199 57 4XX 0.00187 -0.04864 -0.03444 -0.00150 -0.00239 58 4YY 0.01839 0.01252 0.02466 -0.00257 0.02821 59 4ZZ -0.01491 0.03740 -0.00569 -0.00056 -0.00752 60 4XY -0.03744 -0.01318 0.03260 0.00304 0.00404 61 4XZ -0.00689 -0.01248 -0.02415 -0.01475 -0.01648 62 4YZ 0.01698 -0.00226 -0.02143 -0.04667 0.02257 63 6 H 1S 0.02692 0.03741 0.03897 -0.09619 0.10259 64 2S 0.02609 0.25483 0.20908 0.00018 0.10522 65 7 H 1S 0.03144 -0.07802 -0.05061 0.19148 0.09125 66 2S 0.27245 -0.18331 -0.33492 0.05631 -0.07198 67 8 H 1S 0.10422 0.09222 -0.22964 0.02456 0.02205 68 2S 0.13894 0.13833 -0.21086 0.45472 0.12687 69 9 N 1S -0.00499 0.00423 0.00453 0.00182 -0.00111 70 2S 0.00891 0.07326 0.06960 0.06674 -0.03500 71 2PX -0.02321 0.18069 0.07279 0.01426 -0.00583 72 2PY -0.00076 0.05675 0.09504 0.15264 0.11171 73 2PZ 0.04756 0.14728 0.03801 0.31817 0.00434 74 3S 0.07638 0.15514 -0.33938 0.42529 0.00864 75 3PX 0.12958 -0.32354 -0.14972 -0.46254 -0.14850 76 3PY 0.07908 -0.09319 -0.30489 0.07186 -0.14964 77 3PZ 0.03277 -0.07167 0.02917 -0.17281 -0.01403 78 4XX 0.00230 -0.00833 0.02904 -0.00473 0.02144 79 4YY 0.00542 0.05693 -0.01716 0.06933 -0.04719 80 4ZZ -0.00776 -0.00478 0.02270 -0.01867 0.00357 81 4XY -0.00066 -0.05385 0.00591 -0.02853 -0.00420 82 4XZ 0.01737 -0.00256 0.02117 0.00765 0.00256 83 4YZ 0.01660 -0.00373 0.01827 0.02473 -0.00949 84 10 H 1S 0.03224 0.02211 -0.01990 0.06122 0.02415 85 2S 0.05923 0.05552 -0.02745 0.04277 0.08862 86 11 C 1S 0.02121 0.02436 0.00805 -0.00591 0.00211 87 2S -0.11143 -0.16759 -0.07358 0.00555 -0.08239 88 2PX -0.26253 -0.06982 -0.15925 0.15322 -0.05545 89 2PY -0.29339 -0.47320 -0.12761 0.04126 -0.04689 90 2PZ -0.03650 0.36061 -0.13805 0.04895 0.02006 91 3S 0.53681 0.52833 0.66872 0.06520 0.16319 92 3PX 0.39303 -0.03933 0.29299 -0.55620 0.14806 93 3PY 0.66643 1.31452 0.62228 -0.00937 -0.11242 94 3PZ 0.11382 -1.00177 0.19902 -0.36567 0.14242 95 4XX -0.01015 0.01481 0.02740 0.00467 -0.00635 96 4YY 0.06473 -0.02983 0.02691 -0.01497 0.01166 97 4ZZ -0.03184 0.03530 -0.03649 0.00652 -0.01475 98 4XY 0.03083 0.05311 0.01749 -0.00518 -0.03234 99 4XZ -0.02571 0.01200 -0.02703 0.00984 -0.00283 100 4YZ -0.02267 -0.01505 0.00217 0.02701 -0.01149 101 12 H 1S -0.02658 0.30100 -0.10205 0.04150 -0.06440 102 2S 0.07468 0.40110 0.00621 0.17657 -0.09778 103 13 H 1S 0.03392 -0.00877 0.12429 0.03185 -0.07684 104 2S 0.09764 0.36160 0.20472 -0.07348 -0.17935 105 14 C 1S -0.03571 -0.02920 0.01351 0.01381 -0.02192 106 2S 0.32759 0.27152 -0.05531 -0.04846 0.10304 107 2PX -0.46153 -0.24925 -0.02029 -0.02509 -0.08384 108 2PY -0.08049 -0.21707 -0.53913 0.08120 0.30154 109 2PZ 0.41429 -0.06482 -0.11220 -0.37761 0.22046 110 3S -0.95072 -1.12481 0.04799 -0.13976 -0.52216 111 3PX 1.15795 0.66338 0.18770 0.23966 0.24582 112 3PY 0.13208 0.51994 1.11668 -0.19116 -0.76038 113 3PZ -1.01396 0.22885 -0.00197 1.01466 -0.68713 114 4XX 0.01008 0.00460 -0.01645 -0.02332 0.03554 115 4YY -0.02332 -0.03411 0.00820 -0.00795 -0.03537 116 4ZZ 0.00615 0.01802 0.01759 0.02996 -0.01539 117 4XY 0.00871 -0.03662 -0.04255 0.00685 0.02329 118 4XZ -0.01392 0.04473 -0.03390 0.00737 0.01012 119 4YZ -0.00320 0.01342 0.02045 -0.00203 -0.02061 120 15 H 1S -0.16996 -0.09622 0.07792 0.13386 -0.14947 121 2S -0.34693 0.09887 -0.07058 0.40185 -0.23598 122 16 H 1S -0.15349 0.01017 -0.13968 0.08767 -0.04434 123 2S -0.28328 -0.29666 -0.04108 -0.12080 -0.14343 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.71321 0.74248 0.77869 0.79789 0.82103 1 1 C 1S -0.03179 0.00740 0.01870 -0.00506 0.01362 2 2S 0.14649 0.15141 -0.72781 0.33025 0.03499 3 2PX -0.33256 0.08901 -0.08763 0.06355 -0.03791 4 2PY -0.31214 -0.35094 -0.37538 0.05806 -0.00909 5 2PZ -0.05834 0.24235 -0.01009 -0.03276 -0.02734 6 3S -0.17080 -0.04610 2.59865 -0.66781 0.34398 7 3PX 0.66231 -1.38164 -0.11526 -0.60324 0.13066 8 3PY 0.77989 1.84839 1.34692 0.41401 -0.33215 9 3PZ 0.23777 -0.48758 0.04378 0.23130 0.34560 10 4XX -0.04743 0.06725 0.05770 0.05191 0.00643 11 4YY -0.01156 -0.02186 -0.03570 -0.00542 0.03478 12 4ZZ 0.02747 -0.00666 -0.05124 0.00126 -0.00859 13 4XY 0.02785 0.04339 0.01611 0.04286 -0.04551 14 4XZ 0.00023 -0.02927 0.00553 0.02927 0.00111 15 4YZ -0.01050 0.01412 0.00105 0.02422 -0.02395 16 2 O 1S 0.01154 0.01909 0.00662 0.00826 0.00079 17 2S -0.15770 -0.04252 -0.00724 -0.13016 0.04083 18 2PX -0.15565 0.12457 0.21752 0.04806 0.00092 19 2PY -0.11896 0.00154 -0.13922 0.11858 -0.07407 20 2PZ -0.00466 0.02590 -0.00041 0.01689 -0.03025 21 3S 0.47957 -0.73371 -0.60079 -0.02833 -0.09153 22 3PX -0.00512 -0.37863 -0.42295 -0.16292 -0.04351 23 3PY -0.04922 -0.24869 -0.08945 -0.12383 0.05813 24 3PZ -0.04062 0.06047 -0.00538 -0.04272 -0.04318 25 4XX 0.02859 -0.04591 -0.07919 -0.04847 0.01278 26 4YY -0.04543 -0.01350 -0.01324 -0.03160 0.00608 27 4ZZ -0.05991 0.01044 0.03635 -0.04237 0.01215 28 4XY -0.01842 -0.04509 -0.02416 -0.01197 0.01817 29 4XZ -0.00717 0.02286 0.00114 -0.00856 -0.00165 30 4YZ -0.01894 -0.00272 0.01399 0.02071 -0.00816 31 3 C 1S -0.02102 -0.00597 -0.01349 0.01314 -0.00309 32 2S 0.06685 0.06947 -0.05514 -0.12127 0.06664 33 2PX 0.27397 -0.41954 -0.35394 -0.04086 0.05564 34 2PY -0.06631 -0.00903 -0.13489 -0.17594 0.09846 35 2PZ 0.29808 0.12626 -0.08595 0.14342 0.27940 36 3S -0.68194 -0.17261 -0.28644 0.71691 -0.16269 37 3PX -0.69754 1.97832 1.33091 0.56087 -0.16743 38 3PY 0.46446 -0.17643 1.25879 0.39013 -0.51828 39 3PZ -0.98104 -0.12979 -0.00189 -0.17283 -0.78943 40 4XX -0.00735 0.01743 0.01854 -0.01491 0.01049 41 4YY -0.00412 -0.00902 -0.04692 0.01775 0.00740 42 4ZZ -0.01573 -0.00299 -0.01210 0.00160 -0.01166 43 4XY -0.02932 -0.00244 -0.03927 -0.00049 -0.01709 44 4XZ -0.00102 -0.02747 0.01915 -0.01184 -0.01968 45 4YZ 0.00419 0.03714 -0.00872 -0.05703 0.03515 46 4 H 1S -0.16508 -0.06780 -0.18025 0.27883 -0.11024 47 2S -0.45602 0.06694 -0.12495 -0.33895 -0.21238 48 5 C 1S 0.00582 -0.00111 -0.01892 0.01412 0.01481 49 2S -0.06108 -0.03806 -0.07144 -0.01377 -0.14610 50 2PX 0.40041 -0.11648 -0.07358 -0.08938 -0.03200 51 2PY -0.17668 0.05679 0.38163 0.15823 -0.32485 52 2PZ -0.20133 -0.02134 -0.22194 -0.34210 0.21578 53 3S 0.12797 -0.20887 -0.20171 -0.10024 0.45459 54 3PX -1.04867 0.93864 0.68810 0.45239 -0.00797 55 3PY 0.59260 -0.30859 -1.00851 -0.84468 1.12124 56 3PZ 0.81354 0.24142 0.87616 0.67639 -0.17358 57 4XX 0.04230 -0.07293 -0.01306 -0.03462 -0.00839 58 4YY -0.02435 0.03823 -0.01437 0.03044 0.03878 59 4ZZ -0.01730 0.01373 -0.00705 0.00485 -0.02914 60 4XY 0.03006 -0.03471 -0.01996 0.03095 0.02478 61 4XZ 0.04455 0.01190 -0.00334 0.00009 0.02732 62 4YZ 0.00048 0.02142 -0.00337 -0.02620 -0.00081 63 6 H 1S -0.13650 0.15346 -0.23569 0.00524 0.11635 64 2S -0.13459 0.47895 -0.11398 0.00983 0.27943 65 7 H 1S -0.09138 -0.08823 -0.27890 0.24189 0.12102 66 2S 0.01129 0.00480 0.45954 0.21626 -0.80696 67 8 H 1S -0.02114 0.03078 -0.08507 0.20879 -0.11958 68 2S -0.30909 -0.22367 -0.53202 -0.42281 0.19323 69 9 N 1S 0.00678 -0.00170 0.00297 -0.00229 0.00153 70 2S 0.00915 0.08054 -0.17251 0.16056 0.04857 71 2PX 0.21520 0.21088 -0.22936 0.26294 -0.20609 72 2PY -0.04096 -0.11444 0.05646 -0.17398 0.17052 73 2PZ -0.16908 -0.49426 0.24813 0.43148 0.04494 74 3S 0.21843 0.67599 0.65953 0.05095 -0.22345 75 3PX -0.30960 -0.68466 0.47254 -0.54525 0.50174 76 3PY 0.13482 0.69396 -0.11136 0.71516 -0.75426 77 3PZ 0.18893 0.53829 -0.37398 -0.75621 -0.35729 78 4XX 0.03441 -0.00707 -0.03576 0.04482 0.00613 79 4YY 0.03520 0.09827 -0.00292 0.05986 -0.01037 80 4ZZ -0.03163 -0.02223 -0.03588 -0.01412 0.01217 81 4XY -0.00198 -0.01404 0.03574 0.01282 -0.04780 82 4XZ -0.01799 -0.00160 0.00285 -0.01471 -0.03778 83 4YZ -0.00969 -0.02120 -0.00056 0.01640 0.02249 84 10 H 1S 0.26993 0.17598 0.16051 0.07888 -0.14697 85 2S 0.01442 0.00094 -0.03166 0.11684 0.01981 86 11 C 1S 0.03508 0.00837 -0.01079 0.03202 -0.01727 87 2S -0.15750 0.02340 -0.15824 -0.15059 0.19372 88 2PX -0.14567 0.25331 -0.11155 0.07834 0.06702 89 2PY -0.18430 -0.03955 -0.09524 0.15619 -0.45993 90 2PZ 0.09458 -0.18744 -0.13069 -0.43300 -0.77957 91 3S 0.75069 -0.19762 0.14563 0.61050 -0.62323 92 3PX 0.50630 -1.02060 0.59093 -0.39191 0.01178 93 3PY 0.61148 0.26956 -0.10805 -0.39868 1.33781 94 3PZ -0.34663 0.46200 0.60090 1.04870 1.77125 95 4XX 0.00190 0.01589 -0.05292 0.00807 -0.00748 96 4YY 0.02632 -0.00238 0.01161 -0.00351 -0.05610 97 4ZZ -0.00041 0.00307 -0.00899 0.01902 0.06160 98 4XY -0.00626 -0.02937 -0.00826 -0.04044 0.06410 99 4XZ 0.00452 -0.02131 -0.00601 0.05168 0.03955 100 4YZ -0.01592 0.05655 -0.02694 -0.01776 -0.02847 101 12 H 1S 0.17585 -0.03362 -0.01876 0.42975 0.25673 102 2S 0.08781 -0.01072 -0.44013 -0.92017 -1.09413 103 13 H 1S 0.20530 0.30393 -0.19731 0.09115 -0.41732 104 2S 0.01744 0.21273 0.03744 0.09698 1.73642 105 14 C 1S -0.00181 0.00605 -0.01734 0.02018 -0.00157 106 2S -0.02639 -0.06200 -0.07186 -0.05338 -0.05717 107 2PX 0.00798 -0.10679 0.27421 -0.05077 -0.00163 108 2PY -0.53526 0.31124 -0.05515 0.02966 0.01312 109 2PZ 0.19886 0.05034 0.21126 0.27620 -0.04614 110 3S 0.19798 0.14089 -0.13562 0.14020 0.30144 111 3PX -0.15958 0.37992 -0.47355 -0.15274 0.03172 112 3PY 1.53204 -1.09211 0.00905 -0.35992 0.08750 113 3PZ -0.40405 -0.34457 -1.00567 -0.74844 -0.15360 114 4XX 0.02111 0.00265 -0.01666 0.04774 -0.01499 115 4YY -0.01635 -0.01862 -0.00475 -0.05558 0.00859 116 4ZZ -0.01338 0.00357 -0.01063 0.01143 0.00353 117 4XY -0.03564 -0.01410 0.02907 0.02014 -0.02391 118 4XZ 0.00182 -0.02074 0.00365 0.01023 -0.00823 119 4YZ 0.04011 -0.00706 0.01114 -0.00373 0.00018 120 15 H 1S -0.01947 0.02086 -0.09518 0.24848 -0.00090 121 2S -0.23106 -0.19871 -0.51625 -0.42241 -0.11779 122 16 H 1S 0.11761 0.03199 -0.24883 0.28968 -0.07061 123 2S 0.11486 -0.22312 0.42457 -0.03138 0.01758 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.83965 0.86363 0.86833 0.88314 0.89649 1 1 C 1S -0.01648 -0.00517 0.03417 0.00020 -0.00449 2 2S -0.21467 -0.10583 0.41937 0.11692 0.16345 3 2PX 0.08492 -0.03416 -0.17403 -0.01805 0.10240 4 2PY -0.03176 -0.02792 0.07651 -0.05544 -0.16463 5 2PZ -0.01769 -0.01002 -0.03079 0.07841 -0.04586 6 3S -0.02653 -0.43222 0.70391 -0.53542 -1.21576 7 3PX 0.37947 0.06312 -0.35535 -0.11097 -0.46069 8 3PY 0.05254 0.17005 -0.56284 0.53916 1.35787 9 3PZ -0.26290 -0.15779 -0.15398 -0.29465 0.19505 10 4XX -0.04534 -0.07075 0.19221 0.02680 -0.10733 11 4YY -0.03513 -0.00518 0.01037 -0.01284 0.03279 12 4ZZ 0.01434 0.01571 -0.02883 -0.01644 0.02249 13 4XY 0.01731 0.02525 -0.04529 0.05227 0.02095 14 4XZ -0.02002 0.00875 -0.01638 -0.00753 0.00049 15 4YZ -0.01259 -0.02501 -0.04596 0.00488 -0.00769 16 2 O 1S -0.00864 -0.00521 0.01988 -0.00516 -0.00408 17 2S 0.05553 0.06857 -0.19543 -0.20983 0.16295 18 2PX -0.14343 -0.11054 0.36258 0.17109 -0.21917 19 2PY 0.02577 0.01812 0.05081 -0.00257 -0.02261 20 2PZ 0.06899 0.06965 0.02401 0.08081 -0.06574 21 3S 0.20209 0.07671 -0.27725 0.43152 -0.13346 22 3PX 0.33757 0.25719 -0.90904 -0.16680 0.46242 23 3PY 0.00608 -0.02288 -0.05248 -0.07153 -0.20693 24 3PZ -0.03093 -0.03838 0.02779 -0.02879 0.01769 25 4XX 0.02620 0.04965 -0.10760 -0.08442 0.09500 26 4YY 0.02812 0.02214 -0.09207 -0.06194 0.06562 27 4ZZ 0.02126 0.01462 -0.05418 -0.08675 0.03566 28 4XY -0.01356 -0.00206 0.03661 0.00507 -0.00080 29 4XZ 0.00096 -0.00334 -0.00080 0.00545 -0.00329 30 4YZ 0.00786 -0.00401 -0.02013 -0.00339 0.00557 31 3 C 1S -0.00437 -0.01828 0.02274 -0.00140 0.00201 32 2S -0.00453 0.08302 -0.08262 -0.29271 0.01947 33 2PX 0.20435 0.08338 0.17656 -0.04209 -0.00587 34 2PY -0.23196 -0.02915 -0.19999 -0.13894 0.12554 35 2PZ -0.70144 -0.42102 -0.33091 -0.03219 -0.14120 36 3S 0.12470 -0.00823 0.22815 0.73044 -0.39074 37 3PX -0.53082 -0.07544 -0.31035 0.05132 0.59286 38 3PY 0.65676 0.13313 0.19810 0.72719 -0.25012 39 3PZ 1.70842 0.72227 0.57380 0.32057 0.08525 40 4XX 0.03673 0.03130 -0.02935 -0.05220 0.04157 41 4YY 0.02182 0.01975 0.04454 0.02715 0.01445 42 4ZZ -0.05638 -0.05111 -0.01559 -0.01371 -0.04314 43 4XY -0.02947 0.00294 -0.05731 -0.03195 -0.00670 44 4XZ -0.01406 0.00780 -0.02936 0.06964 -0.07254 45 4YZ 0.04147 0.02538 0.07288 -0.05811 0.05936 46 4 H 1S -0.38839 -0.33272 -0.02382 0.06065 -0.25616 47 2S 1.15719 0.70820 0.46731 -0.28992 0.54761 48 5 C 1S 0.00326 0.00428 0.01037 -0.01593 0.00332 49 2S 0.04285 -0.11456 -0.02738 -0.05767 -0.10290 50 2PX -0.14908 0.03347 0.06999 -0.17607 0.10754 51 2PY -0.14007 0.22574 0.06563 -0.16133 0.01478 52 2PZ 0.31541 -0.30475 -0.32059 0.42874 -0.20298 53 3S 0.03637 0.06656 -0.24170 -0.08610 0.12855 54 3PX 0.72456 0.05424 -0.46795 0.53522 0.10057 55 3PY 0.23293 -0.31746 -0.10862 0.02301 0.01131 56 3PZ -0.98570 0.47575 0.65370 -0.70456 0.68473 57 4XX 0.01861 -0.01190 -0.02605 0.03963 -0.05265 58 4YY 0.02003 -0.03418 -0.01716 0.06628 0.00961 59 4ZZ -0.02231 0.03514 0.03492 -0.13378 0.03323 60 4XY -0.01140 0.00099 0.02717 0.07255 -0.00779 61 4XZ 0.01654 0.02873 -0.00299 -0.04635 0.05621 62 4YZ -0.01332 0.03166 -0.00819 -0.02296 0.00764 63 6 H 1S 0.19000 0.01664 0.53853 -0.21240 0.17746 64 2S -1.22399 -0.37302 -0.89186 -0.36489 -0.05763 65 7 H 1S 0.05349 -0.20217 0.11387 0.30913 -0.11155 66 2S -0.52100 0.40511 0.25896 -0.80722 0.14823 67 8 H 1S -0.12180 0.10596 0.23648 -0.53971 0.14501 68 2S 0.67040 -0.59315 -0.56832 1.03707 -0.63945 69 9 N 1S 0.01073 -0.01722 -0.00200 -0.01689 -0.02074 70 2S -0.02005 0.09867 0.18550 0.21876 0.22285 71 2PX 0.31620 -0.03212 -0.32552 -0.21495 -0.19885 72 2PY 0.05208 -0.23383 0.11078 -0.54651 -0.41805 73 2PZ -0.08496 -0.10982 -0.17853 -0.09104 0.21806 74 3S -0.23742 0.06669 -0.26471 -0.03098 0.40705 75 3PX -0.69937 0.09913 1.04892 0.28869 -0.17209 76 3PY -0.01695 0.62462 -0.41848 1.23740 0.86337 77 3PZ 0.10552 0.14373 0.44681 0.25830 -0.39164 78 4XX 0.01638 0.03065 0.01155 0.05062 0.04568 79 4YY 0.00562 -0.01184 0.04167 0.01460 -0.00400 80 4ZZ -0.01322 0.01372 0.01767 0.03809 0.06673 81 4XY 0.03227 -0.02664 -0.01455 -0.05439 -0.12784 82 4XZ -0.01718 -0.01472 -0.03433 -0.00926 0.04300 83 4YZ -0.01135 0.01832 0.00988 -0.02555 0.03823 84 10 H 1S 0.21976 -0.13138 -0.03141 -0.27102 -0.60821 85 2S -0.41180 0.49482 0.18348 1.06027 1.18121 86 11 C 1S 0.01644 0.01569 -0.00909 -0.00581 0.00001 87 2S -0.01057 -0.20573 0.14073 -0.07082 0.17663 88 2PX 0.04974 -0.05958 0.00230 -0.01952 0.05766 89 2PY -0.00707 -0.03201 -0.08612 0.01823 -0.17479 90 2PZ -0.15822 -0.25124 0.16106 0.10461 0.10255 91 3S 0.06434 0.27330 -0.63218 0.19074 -0.29451 92 3PX -0.48091 0.17965 0.63156 0.29375 -0.10101 93 3PY -0.05875 -0.33004 0.32020 -0.36327 0.58100 94 3PZ 0.39491 0.27726 -0.67460 -0.23115 0.04152 95 4XX 0.03596 -0.03931 -0.04729 -0.02657 0.03586 96 4YY -0.04576 -0.02934 -0.00229 -0.01473 0.02032 97 4ZZ 0.03575 0.04853 0.03655 0.01130 -0.02858 98 4XY -0.01421 -0.02991 0.05878 -0.00948 0.02959 99 4XZ 0.01779 0.02135 0.02643 -0.00320 -0.03068 100 4YZ -0.02920 -0.06693 -0.00204 -0.05629 0.10009 101 12 H 1S 0.27625 0.30330 0.06911 0.04809 -0.23500 102 2S -0.41284 -0.69590 0.37932 -0.09436 0.51080 103 13 H 1S -0.00567 -0.11930 -0.16344 -0.08188 0.18969 104 2S 0.28572 0.02577 0.12759 -0.21303 0.12000 105 14 C 1S -0.00799 -0.01115 -0.00179 0.00419 0.01215 106 2S 0.18690 0.05707 0.06641 -0.19234 -0.16457 107 2PX 0.30788 -0.35219 0.08988 0.03616 0.11016 108 2PY 0.02597 0.03656 -0.08847 -0.10086 0.03107 109 2PZ 0.34265 -0.55912 0.07978 0.06569 0.29778 110 3S -0.45045 -0.05470 -0.19355 0.09013 0.31411 111 3PX -1.00252 0.47272 -0.24596 -0.10198 -0.05535 112 3PY -0.50767 -0.09593 0.77378 0.11058 0.05805 113 3PZ -0.53655 1.00973 -0.00567 -0.22455 -0.83639 114 4XX -0.06040 0.10499 -0.03240 0.05855 -0.01972 115 4YY 0.01127 0.00920 0.00929 -0.04885 -0.04553 116 4ZZ 0.05872 -0.11433 0.02486 -0.03774 0.05851 117 4XY 0.02477 0.01513 0.00393 0.03976 -0.02963 118 4XZ 0.00753 0.05334 0.00237 0.00548 -0.02873 119 4YZ 0.02721 0.03474 -0.00564 0.03830 -0.02192 120 15 H 1S 0.23474 -0.45067 0.13838 -0.11520 0.27444 121 2S -0.49773 1.23297 -0.11232 -0.09143 -0.88677 122 16 H 1S -0.13601 0.36739 -0.05958 0.13223 -0.07080 123 2S 0.98457 -0.92315 0.28911 -0.17267 0.20668 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.92062 0.93232 0.94107 0.95018 0.95432 1 1 C 1S -0.00658 0.02313 -0.00838 -0.01456 -0.01275 2 2S -0.58942 0.39288 -0.11769 -0.22456 -0.11548 3 2PX -0.01471 -0.09045 0.03132 0.05019 -0.01413 4 2PY -0.09170 0.06220 -0.07094 -0.05368 -0.09204 5 2PZ -0.02187 -0.06197 -0.00624 0.04804 -0.06234 6 3S 2.55947 -0.69379 0.01188 0.49910 -0.27322 7 3PX 0.51596 0.21771 0.11760 -0.16970 -0.01245 8 3PY -0.31183 -0.51314 0.65231 0.18800 0.42255 9 3PZ -0.00944 0.34481 -0.04643 -0.21962 0.43803 10 4XX -0.03139 0.09109 -0.01457 -0.06474 0.00982 11 4YY 0.00206 0.02542 -0.01072 -0.00846 -0.07835 12 4ZZ -0.00032 -0.02256 -0.00329 0.02931 0.01493 13 4XY -0.04423 0.00136 0.02959 -0.04736 0.00592 14 4XZ -0.01053 -0.00741 0.01086 0.00874 -0.00758 15 4YZ -0.02850 -0.04078 0.03986 0.00491 0.01573 16 2 O 1S 0.00122 -0.00231 -0.00383 0.00729 -0.00047 17 2S 0.16819 -0.11642 -0.04903 0.14739 -0.10956 18 2PX 0.01615 0.20742 -0.02001 -0.18306 0.05604 19 2PY -0.09487 0.04742 -0.06328 -0.00966 -0.08151 20 2PZ -0.06029 -0.19422 0.01094 0.14306 -0.14284 21 3S -0.51098 0.37670 0.18778 -0.44383 0.20679 22 3PX -0.07261 -0.34874 0.10406 0.24559 -0.05610 23 3PY 0.12353 0.04773 -0.01855 -0.07856 0.00150 24 3PZ 0.05861 0.13587 0.00065 -0.09995 0.06269 25 4XX 0.02066 -0.04430 -0.02173 0.05954 -0.04083 26 4YY 0.02149 -0.05359 -0.00048 0.06433 -0.02802 27 4ZZ 0.10256 -0.07312 -0.01547 0.07592 -0.02770 28 4XY 0.00896 -0.00363 -0.01191 0.02357 0.00386 29 4XZ 0.00367 -0.00198 -0.00254 -0.00052 -0.00045 30 4YZ -0.00665 -0.00257 0.01031 -0.01385 0.00885 31 3 C 1S -0.00655 -0.00115 -0.00660 0.01804 0.01043 32 2S 0.17369 0.57802 -0.06853 -0.64358 -0.71621 33 2PX -0.05268 -0.03495 0.00620 0.07805 0.23874 34 2PY -0.06504 0.26519 -0.07832 -0.17630 -0.39207 35 2PZ -0.04784 -0.02313 -0.00909 0.21259 -0.00417 36 3S -0.67256 -1.29651 -0.17765 1.06742 1.57517 37 3PX 0.32498 -0.47993 0.11858 0.01187 -0.36793 38 3PY 0.35598 -0.78789 0.40993 0.27685 0.47820 39 3PZ 0.02657 -0.27840 0.07048 -0.28458 -0.23653 40 4XX 0.01128 0.05493 -0.04947 -0.06881 -0.03925 41 4YY -0.01729 0.07128 0.00232 -0.09456 -0.02753 42 4ZZ 0.00050 -0.04175 0.01483 0.08128 -0.02960 43 4XY -0.03224 0.01997 -0.01088 -0.00630 -0.07926 44 4XZ 0.00286 0.01805 -0.02759 -0.03112 -0.06463 45 4YZ 0.03286 0.04125 -0.04364 0.01066 0.07020 46 4 H 1S -0.16792 -0.36443 0.08900 0.50105 0.11217 47 2S 0.23953 0.63628 -0.17034 -1.02381 -0.55447 48 5 C 1S 0.00867 -0.00550 0.02360 -0.00733 -0.01739 49 2S -0.38069 0.16482 -0.96004 0.13376 0.08949 50 2PX -0.26717 0.05313 -0.23798 0.14873 -0.04127 51 2PY -0.34318 -0.03816 -0.36358 0.16039 -0.18611 52 2PZ 0.00170 0.13050 -0.21529 0.07444 0.11921 53 3S 0.90346 0.34970 2.21826 -0.65763 0.12629 54 3PX 0.45605 -0.44957 0.51332 -0.31016 0.16450 55 3PY 0.49700 0.23241 0.50956 -0.19159 0.61133 56 3PZ -0.02820 -0.33735 0.29070 -0.26545 -0.10710 57 4XX -0.03699 0.04478 -0.09743 -0.01038 -0.02831 58 4YY 0.01184 0.04242 -0.02100 -0.01023 0.03614 59 4ZZ -0.02515 -0.04106 0.00767 0.02854 -0.01425 60 4XY 0.06223 -0.04495 0.05593 -0.03566 0.00993 61 4XZ 0.01875 0.01947 -0.04135 -0.02997 0.04401 62 4YZ -0.02218 0.02626 -0.03452 -0.00410 0.08529 63 6 H 1S 0.06297 -0.04837 -0.10620 0.27755 0.62577 64 2S -0.03842 0.56920 -0.10378 -0.44085 -1.29990 65 7 H 1S 0.33755 -0.06779 0.53420 -0.22504 -0.20464 66 2S -0.99493 0.04221 -1.30473 0.45798 -0.27053 67 8 H 1S 0.11142 -0.23923 0.46120 -0.00077 -0.26098 68 2S -0.14909 0.46942 -1.03765 0.28394 0.26444 69 9 N 1S -0.00329 0.00050 -0.00311 -0.00896 0.00096 70 2S -0.04001 0.08429 -0.00648 0.05879 -0.06206 71 2PX -0.23301 -0.02278 0.07638 -0.16072 0.08851 72 2PY 0.24710 -0.05566 -0.07267 -0.00380 -0.03343 73 2PZ -0.01997 0.17737 -0.00572 -0.18258 0.30809 74 3S -0.36761 -0.57143 0.09250 -0.12701 0.21630 75 3PX 1.01952 -0.07743 -0.47178 0.25409 -0.36732 76 3PY -0.96960 -0.01882 0.24823 -0.17273 0.40273 77 3PZ 0.11018 -0.43653 -0.01934 0.41757 -0.75575 78 4XX -0.05264 -0.02767 -0.00887 -0.02944 -0.01406 79 4YY -0.04053 0.01125 -0.00740 -0.00013 0.01601 80 4ZZ 0.03210 0.02701 0.01043 0.04953 -0.02736 81 4XY 0.01483 0.00233 -0.01545 -0.03686 0.02563 82 4XZ -0.01028 0.00261 0.03723 -0.04446 0.07251 83 4YZ 0.00892 0.03305 -0.00955 -0.00159 0.01659 84 10 H 1S -0.01116 -0.11400 -0.04042 -0.26637 0.17702 85 2S -0.08972 0.13018 0.08764 0.26222 -0.06812 86 11 C 1S -0.00199 0.01733 0.00277 0.00857 0.00218 87 2S -0.41410 -0.63797 -0.11771 -0.70886 0.16222 88 2PX -0.23179 -0.16523 -0.01624 -0.13783 -0.00826 89 2PY 0.30046 0.30427 -0.02024 0.17517 0.02074 90 2PZ 0.09396 -0.11365 0.01278 -0.09513 -0.03670 91 3S 0.58435 1.60408 0.62345 1.38498 -0.29147 92 3PX 0.85314 -0.04475 -0.14638 0.35709 -0.52198 93 3PY -0.10546 -0.38942 0.14261 -0.18091 -0.16211 94 3PZ -0.26283 0.37971 -0.03085 -0.15630 0.61461 95 4XX -0.10306 -0.05780 0.02274 -0.09017 0.03564 96 4YY 0.00733 -0.00717 0.01558 -0.08026 0.05472 97 4ZZ 0.00847 0.00453 -0.03062 0.07843 -0.06518 98 4XY -0.02371 -0.00737 0.01447 0.02881 -0.03852 99 4XZ 0.00637 -0.01779 -0.04593 0.02332 -0.05932 100 4YZ 0.05588 0.07618 0.00371 0.03921 0.03205 101 12 H 1S 0.15942 0.26648 -0.10451 0.48371 -0.29461 102 2S -0.16087 -0.77889 0.10766 -0.81535 0.10847 103 13 H 1S 0.34069 0.51015 0.11690 0.22501 0.22224 104 2S -0.83577 -0.88536 -0.13818 -0.64258 -0.02783 105 14 C 1S 0.00841 -0.01487 -0.02204 -0.01021 -0.01240 106 2S -0.54233 0.41332 0.67819 0.14841 -0.06376 107 2PX -0.47553 0.09874 0.28415 0.22171 -0.24345 108 2PY -0.00477 0.06260 -0.01741 0.00329 0.06546 109 2PZ 0.14461 -0.11147 -0.18521 -0.04484 -0.18883 110 3S 1.01922 -0.72011 -1.80116 -0.67324 0.81892 111 3PX 0.89775 0.10622 -0.40922 -0.22564 0.42335 112 3PY 0.17931 -0.22725 0.00310 0.16031 -0.48457 113 3PZ -0.26435 0.14366 0.17248 0.32420 0.25572 114 4XX 0.02368 -0.02272 0.01633 -0.05643 0.04739 115 4YY -0.12393 0.03159 0.06364 0.02085 0.01494 116 4ZZ 0.01132 0.03485 -0.01799 0.04121 -0.06530 117 4XY -0.01162 -0.01768 0.00926 -0.01803 -0.02406 118 4XZ -0.00141 -0.07884 -0.04017 0.01429 -0.06428 119 4YZ -0.01745 0.02516 -0.02520 0.02121 0.00204 120 15 H 1S 0.27224 -0.17800 -0.40315 0.02337 -0.32478 121 2S -0.60779 0.32375 0.82364 0.22973 0.45313 122 16 H 1S 0.30622 -0.39389 -0.39422 -0.30824 0.02910 123 2S -1.08831 0.46966 0.86406 0.49936 -0.53094 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.02139 1.05532 1.07494 1.11670 1.14926 1 1 C 1S -0.02474 -0.00857 0.00473 0.00120 0.01486 2 2S -0.47048 -0.37228 0.03130 0.06098 0.56532 3 2PX 0.01666 -0.03443 -0.06696 -0.02033 0.37374 4 2PY -0.06341 -0.08312 0.04477 0.20369 0.06509 5 2PZ 0.09921 -0.00920 0.21207 -0.06100 0.04787 6 3S 1.72280 3.23373 -0.18456 -0.64561 -0.78464 7 3PX -0.41790 0.53056 0.36079 -0.49507 -0.95703 8 3PY 1.16487 -0.74742 -0.73985 -0.48080 -0.31566 9 3PZ -0.33337 -0.02886 -1.09322 0.28276 -0.27983 10 4XX -0.08360 -0.01040 0.03632 -0.00977 -0.03365 11 4YY -0.02292 -0.00053 -0.02309 -0.01245 0.16791 12 4ZZ 0.02992 0.02185 0.00254 0.01995 -0.06041 13 4XY -0.02768 -0.03522 0.05001 0.15508 0.00080 14 4XZ -0.00651 -0.00304 0.05231 -0.02929 0.02373 15 4YZ -0.08109 0.06109 0.06782 -0.07289 -0.00675 16 2 O 1S 0.01245 0.01239 -0.00059 0.00656 -0.00853 17 2S 0.16244 0.29187 0.03226 0.07627 -0.28093 18 2PX -0.19615 0.07205 0.07919 0.01010 -0.16415 19 2PY 0.13467 -0.14071 -0.24619 -0.72122 -0.17254 20 2PZ -0.44673 0.13263 -0.69770 0.17537 -0.13027 21 3S -0.84197 -0.94393 0.13486 -0.30837 0.32349 22 3PX 0.15928 -0.32907 -0.12269 -0.07202 0.40468 23 3PY -0.37576 0.26660 0.46824 1.16685 0.29394 24 3PZ 0.59791 -0.15991 1.12389 -0.29458 0.23930 25 4XX 0.04416 0.06686 0.01670 0.04006 -0.11757 26 4YY 0.03237 0.02516 0.01137 0.01395 -0.04300 27 4ZZ 0.12916 0.15401 -0.01812 0.02461 -0.05768 28 4XY 0.02100 0.01563 -0.02912 -0.11748 -0.02432 29 4XZ -0.00459 0.00998 -0.05048 0.02006 -0.01791 30 4YZ -0.02565 0.02300 0.01743 -0.01405 0.00035 31 3 C 1S 0.00803 0.01468 0.00143 0.02243 -0.00503 32 2S 0.12535 0.41920 -0.09370 0.18053 -0.00531 33 2PX -0.12229 0.04764 0.10099 -0.18115 -0.00643 34 2PY -0.03741 -0.11881 -0.08304 0.03643 -0.16548 35 2PZ 0.13658 0.00784 -0.15996 0.04447 -0.09999 36 3S -0.89692 -0.44736 0.49379 -0.05985 1.25145 37 3PX 1.28327 0.35447 -0.73935 0.57255 0.68735 38 3PY 0.63137 0.76408 0.20896 -0.46810 0.24864 39 3PZ -0.64588 0.24950 1.15657 -0.26707 0.32770 40 4XX -0.01769 0.04305 -0.03246 -0.00453 0.02357 41 4YY 0.00179 -0.02784 -0.01344 0.06358 0.05458 42 4ZZ 0.01984 0.04925 0.04666 -0.00523 -0.05383 43 4XY -0.02194 -0.03431 0.02269 0.02939 0.02802 44 4XZ 0.03720 0.03913 0.03062 -0.02356 -0.01487 45 4YZ 0.08645 -0.06499 -0.05025 0.06570 -0.00065 46 4 H 1S -0.09134 0.15452 0.24141 0.04098 -0.04577 47 2S -0.24700 -0.07949 0.15203 0.13721 0.16843 48 5 C 1S 0.02907 0.02522 -0.00119 0.01005 0.00506 49 2S 0.40333 0.75911 0.02295 0.27675 0.09603 50 2PX 0.12272 -0.13645 -0.05193 0.03763 0.11589 51 2PY 0.18054 -0.03845 -0.02990 0.04678 0.17514 52 2PZ -0.09476 0.02099 0.03666 -0.07154 -0.08306 53 3S -1.64049 -1.16183 0.08147 -1.01287 -0.95907 54 3PX -0.56908 0.84697 0.26978 -0.40530 0.38999 55 3PY -0.96621 -0.39545 0.18557 -0.14642 -0.83900 56 3PZ 0.70759 -0.11582 -0.82533 0.28510 1.10891 57 4XX 0.03413 0.07691 0.02110 -0.01555 -0.01126 58 4YY 0.11658 0.02198 -0.07662 0.06727 0.07027 59 4ZZ -0.07820 0.03904 0.06099 -0.02436 -0.06157 60 4XY 0.02494 0.02621 -0.04500 -0.02026 0.10258 61 4XZ -0.03434 0.00748 -0.05330 -0.00602 0.00204 62 4YZ -0.07201 0.09269 -0.01416 -0.04626 0.04503 63 6 H 1S 0.21263 -0.07732 -0.16473 0.27476 0.05625 64 2S 0.20574 0.06859 -0.49469 0.23381 -0.25674 65 7 H 1S 0.46581 0.02010 -0.19203 0.15176 0.19609 66 2S 0.52013 0.24678 -0.02940 0.27937 0.32762 67 8 H 1S -0.14181 0.04718 0.23472 -0.00841 -0.30432 68 2S 0.20308 0.35228 0.18250 0.09597 -0.21144 69 9 N 1S 0.00881 0.00589 -0.00687 -0.01335 -0.02042 70 2S 0.41555 0.29296 -0.16731 -0.10063 -0.28995 71 2PX -0.02244 -0.23575 -0.01939 0.08448 -0.00161 72 2PY -0.00928 0.08619 -0.11710 -0.11633 0.37351 73 2PZ -0.03020 -0.00707 -0.11921 0.01101 -0.06700 74 3S -0.47932 -0.92257 -0.05828 0.11728 1.44438 75 3PX 0.09354 1.68219 0.13452 -0.38107 0.46356 76 3PY 0.42276 -1.13050 -0.01244 0.74113 -0.99486 77 3PZ 0.20700 0.00675 0.43728 -0.02759 0.18241 78 4XX 0.12211 0.00709 -0.06533 -0.00794 -0.08356 79 4YY 0.08518 -0.00132 -0.06789 -0.08300 -0.02351 80 4ZZ 0.00951 0.09581 0.04732 0.02785 -0.06617 81 4XY 0.00938 -0.02355 0.00018 0.02230 -0.08758 82 4XZ -0.08555 0.08747 0.03057 -0.06417 0.01386 83 4YZ -0.01919 -0.00361 -0.06568 0.02830 0.01307 84 10 H 1S 0.18689 -0.07407 -0.11102 -0.03184 -0.14490 85 2S 0.26299 0.36084 0.09161 0.23261 -0.46482 86 11 C 1S 0.01315 0.04020 0.00440 -0.00152 -0.03290 87 2S 0.36079 0.75320 0.00266 0.05698 -0.61702 88 2PX 0.04672 -0.02128 -0.00322 -0.03129 0.05652 89 2PY 0.12147 -0.01046 -0.13171 0.06948 -0.02510 90 2PZ 0.12436 -0.07647 -0.12416 0.07112 -0.02433 91 3S -0.28661 -2.26977 -0.45870 0.38698 1.34217 92 3PX -0.04583 1.02606 -0.00935 -0.16843 1.20537 93 3PY -0.42288 0.80298 0.25348 -0.43431 0.73157 94 3PZ -0.65022 0.52132 0.17545 -0.46881 0.40986 95 4XX 0.01084 0.00049 -0.00031 0.01071 -0.05309 96 4YY 0.06131 0.06844 -0.05972 0.00857 -0.01324 97 4ZZ 0.00050 0.03605 0.05601 0.00640 -0.03946 98 4XY 0.00227 0.00593 0.00965 -0.01606 0.00165 99 4XZ 0.06946 -0.07889 -0.05572 0.06281 -0.03425 100 4YZ -0.07527 0.02284 -0.01177 -0.05331 0.04481 101 12 H 1S 0.11208 0.08008 0.11019 0.07062 -0.23317 102 2S 0.29477 0.21136 -0.16154 0.05684 -0.33911 103 13 H 1S -0.16654 0.39528 0.01137 -0.14996 0.01392 104 2S -0.06983 0.48824 0.31973 -0.18845 -0.12666 105 14 C 1S -0.00465 0.04471 0.00658 0.00026 0.00995 106 2S 0.28160 1.01765 -0.06506 0.08363 0.03077 107 2PX -0.05595 0.10717 0.02921 -0.11539 0.29230 108 2PY -0.04998 -0.00855 -0.01260 -0.03061 -0.03222 109 2PZ -0.06765 0.11175 0.01336 -0.04566 0.11136 110 3S -0.14217 -2.54448 -0.17858 0.28749 -1.08930 111 3PX 0.37527 -0.85714 -0.25164 0.48397 -0.87851 112 3PY 0.53231 -0.09240 -0.28713 0.31483 0.90545 113 3PZ 0.17007 -0.61689 0.23653 0.42272 -1.40012 114 4XX 0.01851 0.12827 -0.05070 -0.01700 0.13898 115 4YY 0.00160 0.08794 0.03648 -0.01025 -0.05856 116 4ZZ 0.02129 -0.04562 0.00462 0.05110 -0.08708 117 4XY 0.05927 -0.01658 0.00233 0.02435 -0.04031 118 4XZ -0.09951 0.01252 0.09073 -0.05517 -0.00289 119 4YZ 0.04147 -0.01645 0.00266 0.03607 -0.01491 120 15 H 1S -0.09726 -0.07990 0.17799 0.10213 -0.31711 121 2S 0.21647 0.46297 0.02662 0.07448 -0.32975 122 16 H 1S -0.19087 0.37638 0.10188 -0.15976 0.31547 123 2S 0.05987 0.71828 0.06279 -0.16747 0.44406 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.29463 1.32347 1.38592 1.42641 1.45398 1 1 C 1S 0.01201 -0.00585 0.00392 0.00539 0.02385 2 2S -0.18471 -0.24718 0.10135 0.21103 0.25704 3 2PX -0.05628 0.00121 0.01280 0.05024 -0.00059 4 2PY 0.05024 -0.28678 -0.03017 0.00250 -0.02079 5 2PZ 0.01625 0.00900 0.02723 -0.07229 -0.02864 6 3S 0.20018 -0.53428 -0.49085 -0.16593 -1.68838 7 3PX 1.12327 0.34349 -0.32478 -0.35011 -0.70528 8 3PY -0.31231 4.24358 0.00343 -0.66151 -0.52465 9 3PZ -0.00567 -0.05021 -0.26484 0.38240 -0.10275 10 4XX 0.02464 -0.00934 0.00525 -0.01059 -0.03529 11 4YY -0.00497 -0.05877 -0.00485 -0.01421 0.04284 12 4ZZ -0.03703 0.01883 -0.00154 0.05030 -0.02622 13 4XY -0.03893 0.01546 -0.00140 -0.02863 -0.00845 14 4XZ 0.01888 -0.01797 0.32131 -0.26899 -0.33411 15 4YZ -0.05404 -0.03855 -0.35866 -0.28360 -0.05766 16 2 O 1S -0.01490 -0.00966 0.00150 0.00436 -0.00164 17 2S -0.01342 0.06267 0.01440 -0.05357 0.01064 18 2PX 0.16126 0.21420 -0.00137 -0.08293 0.02526 19 2PY -0.13211 0.18137 0.03824 -0.02005 0.04297 20 2PZ -0.03031 -0.00158 0.01584 -0.01624 -0.05562 21 3S 0.64160 0.34795 -0.08614 -0.09936 0.00287 22 3PX -0.08423 -0.12308 0.01299 0.07479 0.04023 23 3PY 0.23804 -0.94616 -0.06322 0.12690 -0.00023 24 3PZ 0.04362 -0.01101 0.19269 -0.19210 -0.04160 25 4XX -0.00754 0.02303 0.00515 -0.01290 0.04055 26 4YY 0.03960 0.08272 0.00872 -0.03833 0.07467 27 4ZZ -0.09824 -0.08863 0.00313 0.03575 -0.10779 28 4XY -0.00805 0.02787 -0.00410 -0.00112 0.00282 29 4XZ -0.01240 0.01211 -0.20267 0.20766 0.19111 30 4YZ -0.03252 -0.01071 -0.11363 -0.07236 -0.01262 31 3 C 1S -0.06110 0.01554 -0.00264 -0.00020 -0.06246 32 2S -1.09992 -0.00143 -0.12471 0.01255 -0.78991 33 2PX -0.06258 0.02143 -0.06238 -0.02387 0.02173 34 2PY 0.26834 0.09493 -0.03477 -0.07962 -0.04164 35 2PZ 0.01773 0.10747 -0.02986 0.02841 -0.08410 36 3S 2.26975 -1.67147 0.25202 0.40129 3.14806 37 3PX 0.14779 1.69629 -0.05846 -0.19706 0.01458 38 3PY -0.00213 0.76515 -0.08931 -0.13688 -0.30624 39 3PZ -0.34315 -0.55701 0.36768 -0.05702 0.72614 40 4XX -0.12544 0.03020 -0.01968 -0.11271 -0.02656 41 4YY -0.01016 -0.05962 -0.06937 -0.00865 -0.05491 42 4ZZ -0.01301 0.02302 0.06758 0.11995 0.00624 43 4XY -0.04186 0.03227 0.11169 0.12880 0.13549 44 4XZ 0.05591 -0.02926 0.08257 0.29778 0.03613 45 4YZ 0.02622 0.09522 0.04723 0.29826 0.10374 46 4 H 1S -0.33310 -0.00671 0.08913 0.02603 -0.10897 47 2S -0.51548 -0.23349 0.00723 -0.03295 0.01197 48 5 C 1S -0.01979 0.03985 -0.05076 -0.00872 0.01210 49 2S -0.41420 0.57439 -0.54420 -0.27579 0.15631 50 2PX 0.06237 -0.01554 -0.01818 -0.01622 0.04147 51 2PY 0.20751 -0.02990 -0.09117 -0.02338 -0.00179 52 2PZ -0.00338 -0.08661 0.05731 -0.01345 -0.02009 53 3S 0.62788 -1.85586 2.17381 0.80795 -0.77073 54 3PX 0.44516 0.08721 0.69201 0.18277 0.84456 55 3PY -0.78119 -0.31990 -0.38060 -0.17923 -0.31518 56 3PZ 0.37134 0.64737 -0.62094 -0.12496 -0.14433 57 4XX -0.02348 0.00388 -0.00422 0.16041 -0.03219 58 4YY -0.05260 0.12836 -0.05490 -0.16912 0.02698 59 4ZZ 0.01581 -0.05617 -0.02408 -0.01901 0.01846 60 4XY 0.06886 -0.05417 -0.06978 -0.16368 -0.03996 61 4XZ -0.09184 0.03362 -0.01483 -0.30445 -0.00240 62 4YZ 0.05761 -0.09146 -0.00209 -0.10633 -0.05306 63 6 H 1S -0.21272 0.17756 -0.02201 0.02170 -0.29211 64 2S -0.15684 0.22673 -0.00722 -0.00222 -0.43553 65 7 H 1S -0.01069 0.26063 -0.19746 0.02433 0.00922 66 2S 0.18131 0.21943 -0.32117 -0.06496 0.09443 67 8 H 1S -0.17835 0.05754 -0.10084 0.04539 0.09475 68 2S -0.31959 0.05502 0.00460 -0.12424 0.05446 69 9 N 1S 0.01686 -0.05561 -0.01812 0.01396 -0.04817 70 2S 0.47572 -0.88620 -0.30661 0.18407 -0.71518 71 2PX 0.30829 0.29740 -0.05609 -0.07555 -0.06172 72 2PY 0.29526 -0.03360 -0.05482 0.00331 0.00290 73 2PZ -0.04263 -0.07136 -0.04061 0.08057 0.03496 74 3S -1.27880 3.67703 1.08304 -0.58737 2.64877 75 3PX -1.18624 -2.49904 0.40805 0.49422 0.92269 76 3PY -1.18620 0.54730 0.19479 -0.10491 0.09352 77 3PZ 0.10738 0.17933 -0.01893 -0.43522 0.12146 78 4XX 0.17962 -0.17753 -0.04673 -0.01404 -0.13590 79 4YY 0.00694 -0.27942 -0.02066 0.10190 -0.13569 80 4ZZ -0.00531 0.06633 -0.05033 0.00804 -0.01774 81 4XY -0.09511 -0.08329 0.05744 0.05691 -0.05237 82 4XZ 0.04998 0.10220 -0.19326 0.11831 -0.28666 83 4YZ 0.07420 0.07208 0.41554 0.08202 -0.28471 84 10 H 1S -0.35637 -0.43267 0.00023 0.07374 -0.08941 85 2S -0.38890 -0.33063 0.01285 0.09521 -0.14127 86 11 C 1S 0.03893 -0.04855 0.01056 0.00172 0.05275 87 2S 0.62455 -0.38913 0.27953 -0.07262 0.66662 88 2PX -0.17616 -0.19536 0.07171 0.03288 0.10270 89 2PY 0.25640 0.08247 0.01332 -0.06602 -0.03316 90 2PZ 0.01250 -0.01636 0.00159 -0.06727 -0.04179 91 3S -0.53034 3.02291 -0.88195 -0.21772 -2.92238 92 3PX -0.30918 0.48763 0.19586 -0.06164 0.53516 93 3PY -0.18947 0.39899 -0.00416 0.13729 0.00816 94 3PZ -0.33175 -0.51282 0.26802 0.64043 0.47132 95 4XX 0.17043 0.04821 -0.10093 0.00601 -0.13295 96 4YY -0.06333 -0.10835 0.20370 -0.03906 0.20938 97 4ZZ -0.00835 0.02265 -0.07315 0.03576 -0.02528 98 4XY 0.11698 -0.02986 -0.10396 -0.06973 0.01774 99 4XZ 0.00300 -0.13927 0.15649 -0.21882 0.24250 100 4YZ 0.07992 -0.11437 0.01599 -0.03545 0.04381 101 12 H 1S 0.21512 -0.13655 -0.05585 -0.08799 0.14057 102 2S 0.29487 -0.17485 0.10132 -0.21431 0.11701 103 13 H 1S 0.12720 -0.25818 0.04644 0.09015 0.25391 104 2S -0.09225 -0.27137 0.06956 0.16810 0.41446 105 14 C 1S 0.00939 0.04717 0.04882 0.01103 0.00228 106 2S 0.06562 0.59716 0.63837 -0.01625 0.14529 107 2PX -0.00621 -0.06364 0.02059 0.04994 -0.04586 108 2PY 0.06281 0.00012 -0.04198 -0.02051 -0.01229 109 2PZ 0.02654 0.02610 0.03698 0.03891 -0.02357 110 3S -0.43373 -1.94935 -2.16081 -0.32945 0.05195 111 3PX -0.03845 0.19403 0.09789 -0.27603 -0.07154 112 3PY -0.50751 1.20915 -0.89459 -0.41127 -0.66136 113 3PZ -0.26165 -0.20808 -0.36679 -0.31531 -0.09852 114 4XX -0.03936 0.02911 0.12230 -0.11490 0.16280 115 4YY 0.07243 0.01899 -0.06230 0.15919 -0.14360 116 4ZZ -0.02935 0.03347 0.02702 -0.04752 0.00734 117 4XY -0.07531 0.05558 0.00824 0.06004 -0.00258 118 4XZ 0.07390 0.03354 -0.07192 0.21453 -0.22467 119 4YZ -0.10268 0.13781 -0.02458 0.10707 -0.08366 120 15 H 1S 0.00309 0.15914 0.13193 0.02825 -0.05207 121 2S -0.06872 0.11718 0.15104 -0.09234 0.08639 122 16 H 1S 0.10987 0.22774 0.14329 0.14016 -0.01945 123 2S 0.03363 0.13726 0.21723 0.16705 -0.08100 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.50929 1.55811 1.62342 1.65681 1.73957 1 1 C 1S -0.02168 -0.00370 0.01141 0.00756 0.02718 2 2S -0.24274 -0.33596 0.08872 -0.21340 0.56523 3 2PX -0.03861 0.06269 0.05475 -0.17259 0.05025 4 2PY -0.08667 -0.06763 -0.05733 -0.04639 0.09473 5 2PZ -0.01387 0.00166 -0.03362 0.01421 -0.00120 6 3S -0.76647 3.15476 0.03034 -0.78522 -0.95112 7 3PX 0.35741 0.39051 -0.37410 0.85687 -2.85875 8 3PY 2.57549 0.29432 -0.56632 -1.63096 -1.32044 9 3PZ -0.13272 -0.12811 0.11505 -0.00224 -0.03359 10 4XX -0.02018 -0.01695 -0.01647 -0.02815 0.13098 11 4YY -0.05695 0.01554 0.04798 0.20312 -0.21615 12 4ZZ 0.05704 0.00225 -0.03122 -0.16999 0.05076 13 4XY 0.02687 0.02338 -0.00823 0.16681 -0.11535 14 4XZ -0.02905 -0.08655 0.16206 0.00053 -0.06979 15 4YZ -0.16090 -0.06361 -0.09138 0.04516 -0.16199 16 2 O 1S -0.01936 0.03070 0.00637 -0.02869 0.05136 17 2S -0.37406 0.82249 0.19092 -0.51038 0.77103 18 2PX -0.05598 0.29905 0.08376 -0.10974 -0.02508 19 2PY 0.02499 -0.00541 0.00804 0.07311 -0.03845 20 2PZ 0.00725 -0.03943 0.07997 0.00249 -0.03560 21 3S 1.16342 -2.04691 -0.53471 1.61913 -3.00633 22 3PX 0.38220 -0.91440 -0.19681 0.52904 -0.73575 23 3PY -0.43335 -0.01207 0.08317 0.21989 0.23702 24 3PZ -0.01108 0.06060 -0.07686 -0.01353 0.07138 25 4XX -0.12843 0.25149 0.06771 -0.16570 0.29578 26 4YY -0.04613 0.12611 0.04703 0.03831 -0.04078 27 4ZZ -0.08715 0.16780 0.00806 -0.23065 0.24908 28 4XY 0.06675 -0.04620 -0.04437 -0.22956 0.01928 29 4XZ 0.01766 0.04703 -0.13539 -0.00622 0.07037 30 4YZ -0.01906 0.00671 -0.02258 0.02586 -0.24662 31 3 C 1S 0.00950 0.03717 -0.04390 -0.06742 -0.07365 32 2S 0.29553 0.38819 -0.45027 -0.98012 -0.56859 33 2PX 0.03048 0.27058 0.17099 0.12350 -0.08586 34 2PY -0.00977 -0.03103 -0.07171 0.14398 -0.17187 35 2PZ -0.02242 0.00593 -0.06399 0.02108 0.00607 36 3S -0.96762 -1.53146 2.72316 3.50220 3.44563 37 3PX 1.36733 -0.21834 0.36768 -0.25062 0.08269 38 3PY 0.72207 0.82019 -0.01477 -0.68740 -0.53570 39 3PZ 0.35638 0.24350 0.59927 0.19779 0.40769 40 4XX -0.10129 -0.00439 0.07015 -0.05268 0.07352 41 4YY 0.14880 -0.12261 -0.06852 0.06447 -0.11279 42 4ZZ -0.01822 0.14428 -0.02261 -0.07824 0.01467 43 4XY -0.16626 0.20915 0.06480 0.23659 -0.00490 44 4XZ 0.19672 0.00757 0.03946 -0.07403 -0.12469 45 4YZ 0.01583 0.12347 0.06644 0.03915 0.04137 46 4 H 1S 0.05795 0.20546 -0.08401 -0.19343 -0.14260 47 2S 0.23058 -0.00142 0.05066 -0.22181 -0.09844 48 5 C 1S 0.06153 0.00204 0.12661 0.05043 0.01574 49 2S 0.83589 0.10680 1.40269 0.69953 -0.05402 50 2PX -0.07037 -0.11678 -0.05247 -0.10495 0.11917 51 2PY -0.05431 -0.08883 0.03386 -0.13074 0.14601 52 2PZ 0.01388 0.02133 0.01517 0.01772 0.04092 53 3S -2.56691 0.27906 -5.69318 -1.80726 -0.94847 54 3PX 0.57937 0.37467 0.17512 0.78649 0.09906 55 3PY 0.18824 0.20068 0.85551 0.29586 -0.69655 56 3PZ 0.02049 -0.09692 0.60598 -0.19590 0.27455 57 4XX 0.08594 -0.08189 0.03154 -0.15048 -0.20651 58 4YY -0.09606 0.07230 -0.02534 0.16288 0.15657 59 4ZZ 0.09725 0.03981 0.07016 0.02112 0.04585 60 4XY 0.25051 -0.08648 -0.06861 -0.15118 0.06818 61 4XZ -0.16085 0.05653 0.03995 0.04057 0.24653 62 4YZ 0.29110 -0.08305 -0.05635 0.02062 0.17400 63 6 H 1S -0.00787 0.05356 -0.22258 -0.19818 -0.37687 64 2S 0.02739 -0.20364 -0.44626 -0.20051 -0.24596 65 7 H 1S 0.14558 -0.06691 0.51274 0.12947 0.20853 66 2S 0.03795 -0.24612 0.39047 -0.10433 0.34312 67 8 H 1S 0.22393 0.01735 0.42799 0.23464 -0.06262 68 2S 0.29088 -0.00578 0.32114 0.27245 -0.04033 69 9 N 1S -0.00619 0.05974 -0.00749 0.02567 0.00350 70 2S -0.24300 0.83545 -0.09015 0.25644 -0.14934 71 2PX 0.05069 0.18691 0.03428 -0.34472 -0.09870 72 2PY -0.16248 0.03102 0.04642 0.03346 -0.13857 73 2PZ 0.00379 0.00416 -0.04612 -0.02687 -0.00466 74 3S 0.89917 -3.40611 0.61073 -1.77572 0.50301 75 3PX -1.58721 -1.23991 0.54277 0.98888 0.82281 76 3PY 1.23436 -0.63163 -0.44509 -0.36325 1.17538 77 3PZ -0.11596 -0.10672 -0.07398 0.03412 -0.02862 78 4XX 0.03840 0.23191 -0.00035 0.17162 -0.21188 79 4YY -0.11793 0.04469 0.00307 0.11445 0.08737 80 4ZZ 0.01686 0.01414 -0.02541 -0.19193 0.11965 81 4XY -0.01635 -0.03964 0.05276 0.11147 0.06661 82 4XZ -0.17797 -0.14140 0.01322 0.09003 0.11173 83 4YZ 0.05057 -0.02458 0.13257 0.07843 0.07922 84 10 H 1S 0.07526 -0.02213 -0.12231 0.14017 0.32702 85 2S 0.13403 -0.02474 -0.16289 0.16584 0.22453 86 11 C 1S -0.03446 -0.07935 0.06110 -0.04629 -0.02768 87 2S -0.50570 -1.01396 0.58108 -0.57372 -0.07578 88 2PX -0.06946 -0.09809 0.00412 0.15962 0.08122 89 2PY -0.08079 -0.07902 -0.17270 0.02577 0.11078 90 2PZ -0.04418 -0.01004 -0.06202 -0.02393 -0.02305 91 3S 1.92859 3.91795 -3.39655 1.73045 0.23154 92 3PX -0.84141 -0.56874 -0.17676 0.19767 0.11287 93 3PY -0.07896 0.61320 -0.37410 0.54418 -0.50456 94 3PZ 0.09505 0.19926 1.00145 -0.25007 -0.28432 95 4XX 0.09052 0.06938 -0.01577 0.11914 0.02845 96 4YY -0.10984 0.00635 -0.03078 -0.11989 -0.22119 97 4ZZ -0.02409 -0.12231 0.07087 -0.05919 0.19588 98 4XY 0.18350 0.01522 -0.09293 -0.04672 0.06027 99 4XZ 0.14615 0.22348 -0.01530 -0.07710 -0.26098 100 4YZ 0.16492 0.09944 -0.00210 0.05203 0.10900 101 12 H 1S -0.13791 -0.38859 0.07219 -0.06933 -0.00979 102 2S -0.26955 -0.41866 -0.09952 -0.09155 0.02882 103 13 H 1S -0.09679 -0.23574 0.35637 -0.15763 -0.22450 104 2S -0.06980 -0.17693 0.56356 -0.09139 -0.19620 105 14 C 1S -0.01250 0.00350 -0.14328 0.05384 0.00875 106 2S -0.06165 -0.13244 -1.64509 0.73114 0.15410 107 2PX -0.09010 0.25575 0.05214 -0.17488 -0.02694 108 2PY 0.05401 0.03379 0.02242 -0.02714 -0.08019 109 2PZ 0.01385 0.01980 0.03669 -0.00647 -0.01385 110 3S 0.57496 -0.85266 6.35855 -1.93760 -0.31836 111 3PX 0.15517 -0.68869 -1.15175 0.69166 0.23548 112 3PY 0.12011 0.39448 0.18947 0.60570 0.38158 113 3PZ 0.23030 -0.82406 0.32233 0.17109 0.16485 114 4XX -0.09590 0.05144 -0.00573 0.00074 0.02696 115 4YY 0.15047 -0.11029 0.00557 0.03077 -0.03328 116 4ZZ -0.06697 0.03550 -0.09779 0.01578 0.02052 117 4XY -0.28065 -0.09296 0.02747 -0.17904 -0.27731 118 4XZ 0.06847 -0.06552 0.07997 -0.05304 -0.04340 119 4YZ -0.31791 -0.06287 0.11376 0.04502 -0.10046 120 15 H 1S 0.02686 -0.21353 -0.54459 0.26590 0.05684 121 2S 0.03413 -0.29233 -0.50105 0.26767 0.12369 122 16 H 1S -0.07269 0.21499 -0.47423 0.10745 -0.05410 123 2S -0.13487 0.50479 -0.29050 -0.14062 -0.07377 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.75306 1.80026 1.81454 1.84507 1.86310 1 1 C 1S -0.00707 -0.02745 -0.00466 0.02248 -0.00500 2 2S -0.01996 -0.38117 0.10508 0.43506 0.02131 3 2PX -0.07048 -0.04133 -0.00206 0.08462 0.19665 4 2PY 0.16260 -0.00272 0.06588 -0.06843 0.00550 5 2PZ 0.01403 -0.04073 -0.03340 -0.00409 -0.02262 6 3S -0.40918 0.99478 -0.43553 -0.65336 0.28331 7 3PX -0.20642 1.97115 0.09872 -2.26766 1.05193 8 3PY -1.49733 0.19550 -0.69931 0.42196 -0.28015 9 3PZ 0.11727 -0.47964 -0.18393 0.06790 -0.26652 10 4XX -0.00247 -0.04723 0.06779 0.15186 -0.23849 11 4YY 0.05637 0.06918 -0.14367 -0.18025 0.19353 12 4ZZ -0.13627 -0.00627 0.05635 -0.00429 0.08545 13 4XY -0.28912 -0.02460 -0.17094 0.22901 -0.09042 14 4XZ 0.03963 -0.16500 -0.06997 -0.03873 -0.10707 15 4YZ -0.00280 -0.20839 0.12506 0.02502 -0.00231 16 2 O 1S 0.00007 -0.02645 -0.00060 0.03652 -0.02441 17 2S -0.00240 -0.41904 -0.07467 0.60191 -0.13930 18 2PX -0.01488 0.00729 -0.05303 -0.03665 0.19114 19 2PY -0.15674 -0.02477 -0.10161 0.11372 -0.03199 20 2PZ 0.01886 -0.08328 -0.03229 -0.01884 -0.07467 21 3S -0.05250 1.70784 0.21957 -2.34826 1.04181 22 3PX 0.00834 0.37498 0.07148 -0.58381 0.19166 23 3PY 0.46674 0.02192 0.23960 -0.22112 0.09232 24 3PZ -0.03712 0.14654 0.06414 0.03616 0.12216 25 4XX 0.01207 -0.13576 0.00112 0.24814 -0.05846 26 4YY 0.18360 0.06921 0.04175 -0.20009 -0.11469 27 4ZZ -0.19995 -0.19383 -0.08678 0.28754 0.07291 28 4XY 0.06912 -0.02274 0.14214 -0.23280 0.02899 29 4XZ -0.04502 0.20839 0.07162 0.05296 0.13971 30 4YZ -0.01159 -0.45207 0.60279 0.10101 0.09748 31 3 C 1S -0.05151 0.03412 -0.03539 -0.04619 0.02303 32 2S -0.56751 0.32363 -0.11713 -0.98819 -0.09173 33 2PX -0.20805 0.04899 -0.05683 -0.04966 -0.12314 34 2PY -0.10304 0.09349 -0.08041 0.13291 0.03094 35 2PZ 0.01002 -0.05882 0.01523 0.04713 -0.02904 36 3S 2.69453 -1.82437 1.03351 2.82741 -0.71167 37 3PX 0.40352 -0.32881 -0.18838 0.81435 -0.16871 38 3PY -0.40705 0.48610 -0.07828 -0.88404 0.30711 39 3PZ -0.03556 0.86540 0.37538 -0.29166 0.05240 40 4XX 0.31825 0.02151 -0.07920 -0.02944 0.36389 41 4YY -0.32662 0.03198 -0.01969 0.18633 -0.31412 42 4ZZ -0.02867 -0.05625 0.08004 -0.12638 -0.05421 43 4XY 0.00188 -0.13241 -0.14222 -0.16904 -0.02436 44 4XZ -0.09795 0.02879 0.20607 0.04616 -0.04381 45 4YZ 0.03169 -0.10514 0.22787 -0.17467 -0.03504 46 4 H 1S -0.18741 0.32527 -0.03684 -0.24463 0.12543 47 2S -0.16878 0.36150 0.03760 -0.39110 -0.02039 48 5 C 1S 0.04004 0.00623 0.01809 0.01346 0.00444 49 2S 0.51808 0.22175 0.10746 0.42364 -0.29935 50 2PX 0.14307 -0.01758 0.02322 0.15320 0.15335 51 2PY -0.21577 -0.05794 0.02778 -0.16308 -0.02827 52 2PZ -0.02482 0.05945 0.04352 -0.02864 0.03584 53 3S -1.48817 -0.29354 -0.69534 -1.34281 0.78403 54 3PX 0.38745 -0.05335 0.17080 0.28867 -0.53510 55 3PY 0.18707 0.68497 0.17716 0.26321 -0.23750 56 3PZ 0.28365 -0.92970 -0.54797 0.15955 -0.10303 57 4XX 0.22273 -0.03115 -0.02456 0.14668 0.23764 58 4YY -0.22698 0.01790 0.08281 -0.23568 -0.18618 59 4ZZ 0.01994 0.02310 -0.06240 0.07071 -0.01996 60 4XY 0.01756 0.24693 0.03383 0.24701 0.06108 61 4XZ 0.03958 0.24950 0.04706 -0.12393 0.26822 62 4YZ -0.09531 0.08571 0.16096 0.05619 0.09450 63 6 H 1S -0.11239 -0.07641 -0.24197 -0.06773 0.05290 64 2S -0.03393 -0.11833 -0.13180 0.04682 -0.04102 65 7 H 1S 0.19409 -0.22485 -0.03666 0.00843 0.14000 66 2S -0.00249 -0.24779 -0.07362 0.02910 0.00983 67 8 H 1S 0.08729 0.22162 0.24886 0.05487 -0.02070 68 2S 0.04804 0.37719 0.26594 0.08245 -0.06473 69 9 N 1S 0.02613 0.00726 0.00388 -0.01958 0.02251 70 2S 0.16312 0.28470 0.05929 0.12610 -0.12806 71 2PX 0.07600 0.11116 0.06589 -0.06830 -0.10690 72 2PY -0.21615 0.04558 -0.04439 0.16808 -0.04062 73 2PZ 0.01587 -0.06619 -0.08965 0.00439 -0.00914 74 3S -1.49577 -1.32238 -0.51819 0.59997 -0.61643 75 3PX 0.04477 -0.69175 -0.31780 -0.18171 0.15318 76 3PY 0.32736 -0.92462 -0.17659 0.17032 -0.49404 77 3PZ -0.15474 0.31085 0.38497 -0.03484 0.08147 78 4XX -0.14637 0.06281 -0.06760 0.00186 0.26384 79 4YY 0.29637 0.11057 0.17138 -0.03327 -0.18594 80 4ZZ -0.11800 -0.14588 -0.09559 0.05072 -0.10555 81 4XY -0.10239 0.05280 0.07258 0.12413 0.06628 82 4XZ -0.00128 0.24649 0.18576 -0.03670 -0.08927 83 4YZ 0.00177 0.11282 0.29898 0.06368 0.06677 84 10 H 1S 0.19176 -0.27654 -0.16556 -0.11247 -0.05706 85 2S 0.13518 -0.20402 -0.12256 -0.01251 -0.07797 86 11 C 1S -0.04149 0.00201 -0.02091 -0.03805 0.00542 87 2S -0.64827 -0.12499 -0.11001 -0.66399 0.10043 88 2PX -0.11870 -0.06997 -0.01042 0.03802 0.17201 89 2PY -0.07222 -0.10129 -0.00209 -0.14300 0.10661 90 2PZ -0.01679 -0.00682 -0.00335 -0.01253 0.00875 91 3S 2.12593 0.37319 0.59027 1.74108 -0.02003 92 3PX 0.04829 -0.28917 -0.09942 -0.15508 -0.29223 93 3PY 0.49826 0.20282 -0.06957 0.73410 0.08706 94 3PZ 0.13147 -0.53482 -0.60396 0.11892 0.00078 95 4XX -0.05501 -0.00766 -0.05762 -0.15119 0.24455 96 4YY 0.10975 0.19410 0.10535 0.17304 -0.20834 97 4ZZ -0.04537 -0.18068 -0.03994 -0.01255 -0.03897 98 4XY 0.32237 -0.15650 -0.15412 -0.10726 -0.31845 99 4XZ 0.03091 -0.06677 0.05776 0.05365 0.18700 100 4YZ 0.05741 -0.12919 0.07627 -0.11848 -0.02042 101 12 H 1S -0.18105 0.20284 0.07983 -0.22073 -0.03275 102 2S -0.27260 0.11936 0.13218 -0.19668 0.06496 103 13 H 1S -0.07409 -0.12316 -0.28316 -0.07219 0.09716 104 2S -0.07533 -0.03795 -0.13674 0.07866 0.02413 105 14 C 1S 0.03457 -0.02083 -0.00012 0.01624 -0.01731 106 2S 0.45032 -0.25116 -0.03969 0.42964 0.37590 107 2PX -0.11567 0.09924 0.05594 -0.08596 -0.13393 108 2PY 0.24919 0.13199 -0.04162 0.17792 -0.09456 109 2PZ 0.01571 -0.01883 -0.04376 0.03066 0.06819 110 3S -1.19484 0.45893 -0.12325 -1.02832 -0.41635 111 3PX 0.39129 -0.09654 0.00140 0.61009 0.62174 112 3PY 0.22418 -0.10172 0.14755 0.06751 0.03725 113 3PZ -0.26603 0.65004 0.48232 0.07640 -0.08037 114 4XX -0.07812 0.19398 0.15631 0.06302 0.00689 115 4YY 0.06154 -0.18339 -0.19462 -0.07568 -0.09303 116 4ZZ 0.03159 -0.02169 0.03858 0.00671 0.06881 117 4XY 0.25726 0.16178 -0.06022 0.26148 -0.12455 118 4XZ 0.07534 -0.17160 -0.23905 0.08254 0.39255 119 4YZ -0.04971 -0.02089 0.09301 0.02474 0.07138 120 15 H 1S 0.06301 0.08804 0.09104 0.13690 -0.07110 121 2S 0.02536 0.13652 0.13970 0.14923 0.08323 122 16 H 1S 0.15933 -0.19272 -0.07749 -0.08574 -0.24650 123 2S -0.05700 0.00660 -0.00343 -0.13138 -0.05426 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.89185 1.91194 1.93507 1.96465 1.99284 1 1 C 1S 0.02848 0.01090 -0.00690 0.00005 -0.00246 2 2S 0.11446 0.21913 -0.16515 -0.14426 0.03128 3 2PX 0.00126 0.04061 -0.16977 -0.03684 -0.09704 4 2PY 0.08439 0.03529 0.01412 0.02828 -0.06466 5 2PZ -0.00012 0.00841 -0.01089 -0.08270 -0.08730 6 3S -2.92137 -1.49657 0.01408 0.17462 -0.43108 7 3PX 2.16751 0.87316 -0.43757 1.55491 -0.51790 8 3PY 0.17017 -1.00431 0.30989 -0.16604 -0.29252 9 3PZ -0.00911 0.13229 -0.12728 -0.31477 -0.20507 10 4XX -0.22459 -0.03040 0.18355 -0.11895 0.17348 11 4YY -0.11147 -0.14219 -0.08685 0.01060 -0.09314 12 4ZZ 0.42787 0.18554 -0.13865 0.20481 -0.13413 13 4XY 0.06307 -0.16703 0.09015 0.03729 -0.05617 14 4XZ 0.04831 0.03688 -0.02817 -0.13211 -0.09636 15 4YZ 0.01357 0.11674 -0.14412 -0.16717 0.10892 16 2 O 1S -0.05771 -0.02249 0.00896 -0.01832 0.00676 17 2S -0.90399 -0.38859 -0.01343 -0.40140 -0.01591 18 2PX 0.05822 -0.01050 -0.14196 0.02163 -0.13234 19 2PY 0.04676 -0.10743 0.01504 0.04896 -0.05692 20 2PZ 0.01127 0.02526 -0.00691 -0.07123 -0.05668 21 3S 3.72856 1.55813 -0.37633 1.59100 -0.29264 22 3PX 1.03732 0.44004 -0.05064 0.39801 -0.01069 23 3PY -0.05127 0.31164 -0.07246 -0.03453 0.12102 24 3PZ -0.04957 -0.07077 0.03769 0.13498 0.13026 25 4XX -0.30254 -0.12063 -0.00297 -0.15097 0.01576 26 4YY -0.55822 -0.18773 -0.01138 0.17684 -0.10258 27 4ZZ 0.35616 0.09078 -0.00142 -0.18996 0.06256 28 4XY -0.15567 0.16375 -0.00213 -0.15205 0.23563 29 4XZ -0.01081 -0.05471 0.05229 0.16933 0.21248 30 4YZ 0.03829 -0.35919 0.02921 0.22543 -0.03693 31 3 C 1S -0.01760 -0.06288 0.02485 0.01091 -0.02241 32 2S -0.26995 -0.33603 -0.13148 0.21180 0.14719 33 2PX 0.02952 -0.02770 -0.08175 0.09667 0.07234 34 2PY 0.02278 -0.02276 0.04211 0.05746 -0.09270 35 2PZ -0.03160 -0.01708 -0.06950 0.01550 0.00776 36 3S 0.55564 2.02512 -0.13349 -0.96567 0.71771 37 3PX -0.63497 -0.22984 0.17933 -0.65734 -0.05160 38 3PY 0.01452 -0.47006 -0.31319 0.48425 -0.20474 39 3PZ 0.22229 0.06437 0.65740 0.29362 0.00655 40 4XX 0.10182 -0.15593 0.03389 -0.06357 -0.19461 41 4YY -0.20998 -0.06382 0.34559 -0.02682 0.15761 42 4ZZ 0.14110 0.20808 -0.34487 0.10350 0.01574 43 4XY 0.10866 -0.19525 -0.15529 -0.03351 0.01220 44 4XZ 0.04491 -0.07940 0.37106 -0.36669 -0.27400 45 4YZ 0.13431 -0.07120 -0.17142 -0.06293 -0.20012 46 4 H 1S -0.08381 -0.36847 0.35003 0.07326 -0.12275 47 2S 0.07529 -0.01251 0.17787 0.12055 0.05080 48 5 C 1S 0.01393 0.03618 0.00756 -0.01663 -0.01670 49 2S 0.23211 0.36834 -0.10830 0.00183 0.42210 50 2PX 0.03258 -0.12263 0.06042 -0.12220 -0.09267 51 2PY -0.07638 -0.01912 -0.00754 0.01373 -0.06824 52 2PZ -0.00084 0.01940 0.01299 0.01804 -0.09042 53 3S -0.42785 -1.03305 -0.08729 0.67414 -0.54062 54 3PX 0.12833 0.58842 0.19538 -0.13062 0.23863 55 3PY 0.36936 0.50387 0.32674 -0.07447 0.15813 56 3PZ -0.15211 -0.31447 -0.37725 -0.12920 0.65979 57 4XX -0.00592 -0.02280 0.10983 -0.23879 -0.22434 58 4YY -0.01304 0.04539 0.15720 0.03207 -0.03724 59 4ZZ 0.03290 -0.01039 -0.26204 0.22207 0.21624 60 4XY -0.05855 -0.10610 -0.11257 0.09899 -0.03744 61 4XZ 0.16282 -0.22904 0.31729 0.11459 -0.15801 62 4YZ -0.21981 0.12231 -0.22416 0.07533 -0.46292 63 6 H 1S -0.14323 -0.24864 0.09458 -0.20243 -0.04380 64 2S -0.18340 0.00949 -0.07507 -0.12955 -0.04409 65 7 H 1S -0.03796 -0.01669 -0.13960 -0.03179 -0.06572 66 2S -0.07201 -0.23465 -0.16265 -0.01938 0.08637 67 8 H 1S 0.03239 0.28557 0.27301 -0.18256 -0.32969 68 2S 0.14417 0.16396 0.07526 0.01781 -0.03563 69 9 N 1S 0.00047 0.02004 -0.01106 0.00788 -0.00735 70 2S 0.15667 0.23372 0.01647 0.52498 -0.36051 71 2PX 0.06595 0.05340 0.00949 0.11841 -0.06103 72 2PY 0.06859 0.03037 0.05542 0.07325 -0.07434 73 2PZ -0.02791 0.04798 0.00909 0.01579 -0.05866 74 3S -0.30541 -1.30179 0.49612 -1.30029 0.91002 75 3PX -0.95749 -0.57671 0.04904 -0.14624 0.30910 76 3PY 0.12151 -0.49274 0.35550 -0.40534 0.26253 77 3PZ 0.08226 -0.19573 -0.11455 -0.07285 0.32096 78 4XX -0.01172 0.07525 -0.00464 -0.15969 0.01730 79 4YY -0.08998 0.00808 -0.01953 0.01533 0.07023 80 4ZZ 0.19902 -0.01682 0.00943 0.24548 -0.13559 81 4XY -0.06353 -0.04206 -0.14323 -0.04792 0.07321 82 4XZ 0.14259 -0.10697 -0.07165 -0.33328 0.16168 83 4YZ 0.02441 -0.12504 0.03569 0.22354 0.35705 84 10 H 1S 0.00420 -0.10725 0.17058 0.11833 -0.06500 85 2S 0.03341 -0.16396 0.03305 0.02502 -0.00475 86 11 C 1S 0.00235 -0.04880 -0.00909 -0.00700 0.01514 87 2S -0.03740 -0.35362 0.16116 0.25333 0.17956 88 2PX -0.12919 0.01015 0.02487 -0.18595 0.06912 89 2PY -0.04529 0.01773 0.08257 0.04548 0.01334 90 2PZ -0.02325 -0.06794 -0.05571 0.01024 -0.00998 91 3S 0.53158 1.83265 -0.23449 0.04392 -0.88777 92 3PX -0.12879 -0.23276 0.19699 0.11323 0.12820 93 3PY -0.17947 0.52835 -0.26196 -0.05889 -0.29307 94 3PZ -0.28954 0.45165 0.58986 0.43863 -0.00710 95 4XX 0.00844 -0.02889 -0.01071 -0.27987 0.07287 96 4YY 0.04451 -0.06699 -0.24111 -0.05490 -0.01157 97 4ZZ -0.03788 0.09641 0.21650 0.36081 -0.08894 98 4XY 0.19636 -0.12639 0.24743 0.04342 -0.03313 99 4XZ -0.02241 0.21121 0.01598 -0.07248 0.21949 100 4YZ 0.12224 0.14861 0.33109 -0.00042 0.17818 101 12 H 1S 0.11186 -0.38104 -0.22119 -0.33974 0.12591 102 2S 0.01689 -0.27774 -0.13713 -0.08232 0.06685 103 13 H 1S -0.13965 -0.10578 0.00201 0.02142 -0.00875 104 2S -0.12970 0.14622 0.06057 0.04803 -0.01566 105 14 C 1S -0.00299 0.01542 -0.01239 -0.00509 -0.02971 106 2S -0.05477 0.25955 0.08954 -0.04541 0.06126 107 2PX 0.00517 -0.05119 -0.03640 0.03296 -0.09973 108 2PY 0.11555 -0.05902 -0.00568 -0.00394 0.01013 109 2PZ -0.02358 -0.01427 0.02143 0.04359 0.06447 110 3S 0.24201 -0.73766 0.20996 0.05654 0.79965 111 3PX -0.24111 0.12261 -0.40690 -0.06396 -0.24208 112 3PY -0.01243 0.26331 -0.05483 -0.07574 -0.02366 113 3PZ 0.07408 -0.07159 -0.41267 -0.22626 -0.42525 114 4XX 0.00180 -0.01907 -0.04937 -0.05147 -0.09418 115 4YY -0.08984 -0.11020 -0.18543 0.05477 -0.11380 116 4ZZ 0.10472 0.11933 0.22627 0.00216 0.19674 117 4XY 0.05930 0.02215 0.07911 0.11620 0.00278 118 4XZ -0.14573 -0.07053 0.02601 0.21666 0.19587 119 4YZ -0.22197 0.52043 0.22410 0.16093 -0.19468 120 15 H 1S -0.10742 0.03096 -0.31090 -0.04914 -0.35947 121 2S 0.00509 0.03933 -0.08056 -0.04975 -0.12460 122 16 H 1S 0.07400 0.10545 0.12590 -0.03010 -0.00116 123 2S 0.05935 0.00284 0.16772 0.04251 0.02386 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.00050 2.04516 2.11218 2.16340 2.18940 1 1 C 1S -0.00494 0.00684 0.01655 -0.00149 -0.02554 2 2S -0.15266 0.28207 0.10045 -0.27066 -0.37949 3 2PX -0.11933 0.04220 0.10075 -0.15928 -0.11076 4 2PY -0.00378 -0.01505 0.03384 0.00281 -0.15791 5 2PZ -0.04709 0.08136 -0.07627 0.07631 0.02437 6 3S -0.35312 -0.67125 -0.25093 0.07699 0.64950 7 3PX 0.49091 -0.01184 -0.65496 0.10564 1.53997 8 3PY -0.24895 -1.54269 -1.61740 -0.38079 -0.06264 9 3PZ -0.29044 0.29795 0.14679 0.07986 0.15080 10 4XX 0.09332 0.05257 -0.36109 -0.06487 0.05741 11 4YY 0.04745 -0.12165 0.31881 0.27859 0.27551 12 4ZZ -0.22603 0.03134 0.02765 -0.25576 -0.33571 13 4XY -0.07491 -0.11982 -0.07625 0.02803 -0.17660 14 4XZ -0.09790 0.05832 0.04235 0.00769 -0.00303 15 4YZ -0.16556 -0.18425 -0.13448 0.13028 -0.11028 16 2 O 1S -0.01146 -0.00170 0.00165 0.00115 -0.00994 17 2S -0.13183 -0.09551 0.33633 0.05234 -0.28034 18 2PX -0.05040 -0.05392 0.23870 0.02939 -0.01909 19 2PY -0.06221 -0.09733 -0.03826 0.00532 -0.06601 20 2PZ -0.04434 0.05976 0.00099 0.00951 0.03053 21 3S 0.56452 0.24301 -0.71434 -0.08043 1.13431 22 3PX 0.13681 0.10350 -0.23403 -0.04819 0.21829 23 3PY 0.13266 0.37259 0.29376 0.05909 0.13920 24 3PZ 0.11061 -0.15433 -0.01231 -0.04015 -0.09985 25 4XX -0.01976 -0.03952 0.05739 -0.02255 -0.07575 26 4YY -0.47949 0.02017 0.07534 -0.15508 -0.24847 27 4ZZ 0.37414 -0.03060 0.04600 0.21198 0.22342 28 4XY 0.19098 0.22607 0.13883 0.12350 0.10110 29 4XZ 0.12723 -0.23377 0.08374 -0.08592 -0.09596 30 4YZ 0.14474 0.10104 0.12673 -0.08209 0.07351 31 3 C 1S -0.00689 -0.04734 -0.02354 0.01662 -0.00140 32 2S -0.11893 -0.21148 -0.26370 0.03333 -0.05285 33 2PX 0.05588 -0.01864 0.12121 0.02907 0.11000 34 2PY 0.01916 -0.02294 0.00811 0.06925 0.07061 35 2PZ -0.00561 0.04242 -0.02090 0.04443 0.00827 36 3S 0.32375 1.78399 1.77618 -0.59647 -0.32235 37 3PX -0.30784 -0.53088 -0.38536 -0.66246 0.00873 38 3PY -0.03440 -0.62479 -0.71112 -0.03557 -0.00093 39 3PZ 0.56643 0.25152 0.06637 -0.14125 -0.21020 40 4XX 0.09510 -0.28536 0.00568 -0.15018 0.13342 41 4YY 0.12836 0.16255 -0.06387 0.25671 -0.03808 42 4ZZ -0.20698 0.10608 0.08735 -0.09696 -0.11594 43 4XY 0.02685 -0.12963 0.07079 0.28980 0.21104 44 4XZ -0.18923 0.13537 -0.02008 -0.00820 0.08786 45 4YZ -0.08270 0.24128 -0.27332 0.37469 -0.17367 46 4 H 1S 0.19971 -0.08931 -0.20962 0.18778 -0.01512 47 2S 0.12086 0.07336 -0.00108 -0.08931 -0.05115 48 5 C 1S 0.01501 -0.00909 0.02355 -0.04504 0.02051 49 2S -0.02124 0.30611 0.16122 -0.14741 0.21119 50 2PX -0.08699 -0.00567 0.04045 -0.00746 0.03201 51 2PY 0.04196 -0.14301 0.04772 -0.09267 -0.04784 52 2PZ 0.07573 -0.03247 0.00692 -0.00735 0.00821 53 3S -0.13661 0.04487 -0.94069 1.42888 -0.60647 54 3PX 0.20849 0.41328 0.13991 -0.41528 -0.00776 55 3PY 0.02222 0.37618 0.72926 -0.35652 0.50186 56 3PZ -0.37195 -0.31849 -0.22056 -0.51417 0.15119 57 4XX -0.12456 -0.31321 0.05636 -0.05892 0.00495 58 4YY 0.16489 0.12034 0.03677 -0.08535 -0.12961 59 4ZZ -0.03314 0.19607 -0.05338 0.12661 0.11035 60 4XY -0.14946 0.11718 0.31391 0.13038 0.11937 61 4XZ 0.08148 0.26094 -0.32787 0.01328 -0.12691 62 4YZ 0.17241 -0.23612 -0.15381 0.29468 -0.09371 63 6 H 1S -0.15965 -0.31381 0.08180 -0.07166 0.24631 64 2S -0.14095 -0.03563 -0.10159 0.04951 0.01643 65 7 H 1S 0.07211 -0.22685 -0.33778 -0.01093 -0.04642 66 2S -0.07781 -0.15854 -0.01153 0.03030 -0.10994 67 8 H 1S 0.11820 -0.05325 0.20358 -0.12143 -0.00567 68 2S 0.09324 0.11357 0.13673 0.14631 0.00566 69 9 N 1S -0.00144 0.02238 0.02358 -0.00257 0.00275 70 2S -0.21859 0.15512 -0.05091 -0.07305 0.23017 71 2PX 0.07290 -0.12600 -0.06453 0.12903 0.34694 72 2PY -0.05927 0.03533 -0.08929 -0.12546 -0.12985 73 2PZ -0.02434 0.04356 -0.02413 0.03159 0.01955 74 3S 0.09549 -1.33004 -0.58958 -0.09701 -1.06455 75 3PX -0.32256 0.35140 1.41964 0.37637 -0.92358 76 3PY -0.14320 -0.47928 0.47820 0.64171 -0.81043 77 3PZ 0.05693 -0.43513 -0.13611 0.00814 -0.11815 78 4XX 0.13302 0.14487 0.19192 -0.07289 -0.10942 79 4YY 0.06777 -0.06950 -0.34577 -0.06696 0.22874 80 4ZZ -0.25060 -0.07078 0.14551 0.09786 -0.16050 81 4XY -0.10571 -0.02467 -0.26517 -0.28025 0.15280 82 4XZ -0.20744 -0.17360 -0.00728 0.31596 -0.19132 83 4YZ 0.12635 -0.29291 0.15178 0.02602 -0.24321 84 10 H 1S -0.14836 0.04287 0.71840 0.45026 -0.45228 85 2S -0.08340 -0.06149 0.15519 0.13741 -0.20965 86 11 C 1S 0.01015 -0.02207 0.02890 0.00465 -0.02118 87 2S -0.16341 -0.36998 -0.06783 0.18759 0.19700 88 2PX -0.03232 0.07193 0.21548 0.11677 -0.17561 89 2PY -0.05083 -0.00170 -0.07231 0.13467 0.03856 90 2PZ 0.05040 -0.00792 -0.00460 0.02194 -0.03392 91 3S 0.18674 0.94522 -1.52269 -0.36798 0.78145 92 3PX -0.04514 -0.31490 -0.07092 0.01778 -0.04034 93 3PY 0.32800 0.70769 -0.58894 -0.45085 0.03983 94 3PZ 0.10554 0.48144 0.28430 -0.20275 -0.15652 95 4XX 0.11389 0.21754 0.16251 -0.23994 -0.33828 96 4YY 0.06528 -0.19867 -0.23320 0.00718 0.02554 97 4ZZ -0.19393 -0.02960 0.07455 0.21349 0.30229 98 4XY 0.18750 -0.06561 0.00521 0.14004 -0.35975 99 4XZ -0.04413 -0.15526 -0.30016 0.24206 -0.34415 100 4YZ -0.23381 -0.39082 0.08742 0.03032 0.06159 101 12 H 1S 0.04140 -0.19764 0.10703 -0.08673 -0.14364 102 2S -0.07503 -0.19354 -0.08092 0.11468 0.03986 103 13 H 1S 0.26011 0.30920 0.03542 -0.00839 -0.33271 104 2S 0.05120 0.13466 0.06756 -0.19478 0.01094 105 14 C 1S 0.02257 0.01212 -0.02791 0.02160 -0.01908 106 2S -0.22877 0.39663 -0.19087 0.17061 0.14504 107 2PX 0.07901 -0.05290 -0.07984 0.02288 -0.07981 108 2PY 0.04492 0.18531 0.05233 -0.06086 -0.00460 109 2PZ -0.04956 0.03610 -0.00422 -0.00923 0.02940 110 3S -0.17045 -0.97447 1.49883 -0.60975 0.20067 111 3PX -0.07623 0.50106 -0.32500 0.66786 0.05565 112 3PY -0.06658 -0.23611 -0.33234 -0.38449 0.37314 113 3PZ 0.14843 -0.13049 0.73970 0.27191 0.22195 114 4XX -0.07926 0.08462 0.17447 0.36978 -0.02679 115 4YY 0.35818 -0.16564 -0.11655 -0.27536 -0.17226 116 4ZZ -0.27625 0.04928 -0.02673 -0.05762 0.15748 117 4XY 0.09896 0.11631 0.13861 0.16043 -0.23703 118 4XZ -0.09428 0.17716 -0.35148 0.29631 -0.07608 119 4YZ 0.16548 -0.11402 0.08062 0.10692 -0.13449 120 15 H 1S 0.25517 0.03580 0.08702 0.18016 -0.07457 121 2S 0.00113 0.09414 0.14561 0.16109 0.10033 122 16 H 1S 0.14152 -0.11655 -0.09628 -0.38395 -0.04692 123 2S -0.03640 -0.05283 -0.11282 -0.11861 -0.05966 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.24290 2.28384 2.34495 2.36255 2.39007 1 1 C 1S -0.00566 0.04142 0.02258 -0.01541 0.00169 2 2S -0.02627 0.33739 0.11545 0.07563 -0.11626 3 2PX 0.07577 0.05085 -0.05844 0.06036 -0.08794 4 2PY -0.05095 -0.25814 -0.01409 -0.00043 0.04962 5 2PZ 0.07783 -0.05437 0.00177 -0.03494 0.02148 6 3S 0.89349 -0.61715 -1.00800 0.74115 0.06259 7 3PX 0.06641 -0.53801 -0.59662 -0.15508 -0.11658 8 3PY -0.26431 -2.13928 -0.11456 -0.48176 0.96981 9 3PZ -0.07455 -0.00110 0.18399 -0.05763 0.02928 10 4XX -0.04990 -0.17148 -0.05828 -0.10297 0.08694 11 4YY 0.10768 0.09892 -0.08538 0.27994 -0.07042 12 4ZZ -0.01912 0.16261 0.11220 -0.24534 0.01637 13 4XY 0.08218 -0.09472 0.00675 -0.01434 -0.01231 14 4XZ -0.10559 0.08146 0.06078 0.04159 0.09979 15 4YZ -0.14744 0.26320 -0.21644 0.11481 -0.41232 16 2 O 1S 0.00027 0.00590 0.00420 0.00649 0.00492 17 2S 0.11350 0.13476 0.07445 0.13257 -0.04146 18 2PX 0.04668 0.09178 0.01410 0.04570 -0.04670 19 2PY 0.01323 -0.10350 -0.01934 0.00287 0.02489 20 2PZ 0.01490 -0.01771 0.00760 -0.01017 0.00153 21 3S -0.30101 -0.37639 -0.25745 -0.45808 -0.06303 22 3PX -0.12160 -0.11293 -0.03695 -0.13663 -0.00927 23 3PY 0.03151 0.54561 0.07452 0.05175 -0.20340 24 3PZ -0.06007 0.07298 -0.02935 0.05565 0.01792 25 4XX 0.00479 -0.05346 0.00224 0.03040 -0.02395 26 4YY 0.03770 0.16802 0.02808 -0.02274 0.03929 27 4ZZ -0.01266 -0.01504 0.01453 0.07229 -0.00932 28 4XY 0.11405 0.37881 0.09181 -0.01005 -0.14515 29 4XZ -0.21465 0.16988 0.01667 0.09790 0.06362 30 4YZ 0.04020 -0.11286 0.13262 -0.04577 0.17123 31 3 C 1S 0.02368 -0.04887 -0.01682 0.01690 -0.00345 32 2S 0.07086 -0.67871 -0.15465 -0.17728 0.14118 33 2PX -0.01140 -0.15077 -0.06024 0.01860 0.07854 34 2PY 0.03370 -0.03578 -0.02777 0.05970 -0.02900 35 2PZ 0.04326 -0.01002 -0.01359 -0.03930 0.04629 36 3S -0.44428 2.87892 0.62043 0.22868 -0.34718 37 3PX -0.27556 -0.10061 -0.00638 -0.12708 0.68253 38 3PY 0.42437 -1.18977 -0.49542 0.14961 0.22767 39 3PZ 0.33376 0.03834 -0.36353 0.05831 -0.12410 40 4XX 0.08532 -0.03120 -0.28521 -0.14199 0.13781 41 4YY 0.23174 0.28701 0.00753 -0.02562 -0.13034 42 4ZZ -0.28465 -0.20018 0.27964 0.28463 -0.04576 43 4XY -0.22285 0.06298 0.27920 0.02824 0.02450 44 4XZ -0.29226 0.24151 0.11061 0.07006 0.15819 45 4YZ 0.36329 -0.20482 -0.40087 0.06768 -0.30071 46 4 H 1S 0.42246 -0.13613 -0.38575 -0.10899 -0.05003 47 2S -0.04998 -0.07494 0.01302 -0.05131 0.00815 48 5 C 1S -0.01163 0.02146 -0.02081 -0.01766 0.02854 49 2S -0.05190 0.11110 0.15935 -0.00277 -0.05240 50 2PX -0.08485 0.07971 0.01777 -0.04127 0.04919 51 2PY 0.04771 -0.05551 -0.08853 -0.01752 0.03702 52 2PZ 0.04059 0.04234 -0.06542 -0.07501 0.05052 53 3S 0.19115 -0.82616 0.07721 0.43696 -0.58157 54 3PX -0.15694 0.16128 -0.25361 0.18245 0.15335 55 3PY -0.29002 0.06924 -0.18975 -0.29602 -0.15729 56 3PZ 0.04639 0.18241 -0.01905 -0.22874 0.47738 57 4XX 0.01018 -0.04160 -0.10166 0.01678 -0.24137 58 4YY -0.36326 -0.21820 0.12378 0.21923 -0.35871 59 4ZZ 0.33739 0.26520 -0.11843 -0.26678 0.67949 60 4XY -0.07153 -0.48026 -0.06336 0.14044 -0.15086 61 4XZ 0.02172 0.21767 0.15860 0.07750 -0.08603 62 4YZ 0.10730 0.01755 0.22942 0.27727 0.15678 63 6 H 1S -0.40938 0.06567 0.32214 -0.03650 0.24324 64 2S -0.07488 0.05388 0.03614 -0.07610 0.02056 65 7 H 1S 0.23876 0.38980 0.10371 -0.10313 0.34300 66 2S 0.06111 -0.01334 0.07697 0.04746 -0.03491 67 8 H 1S -0.27632 -0.12664 0.04580 0.21055 -0.39751 68 2S 0.08557 0.02610 0.06261 -0.01886 -0.01594 69 9 N 1S 0.00497 0.02768 0.01015 0.01516 0.00790 70 2S -0.01088 0.48469 -0.01353 -0.06513 -0.11518 71 2PX -0.03047 0.06732 -0.02581 0.00076 -0.06838 72 2PY 0.01822 0.04083 -0.00997 -0.06097 0.00963 73 2PZ -0.03621 0.00944 -0.02046 0.00691 -0.02272 74 3S -0.04410 -1.86456 -0.09894 -0.18732 0.40778 75 3PX 0.68833 0.83149 -0.32727 0.75666 -0.52447 76 3PY -0.19585 -0.52926 0.47374 -0.19120 0.27959 77 3PZ 0.07259 0.05240 -0.10008 0.04339 -0.05435 78 4XX 0.17489 0.05137 -0.16018 0.01411 -0.12604 79 4YY -0.21780 -0.31787 0.09479 -0.05830 0.12325 80 4ZZ 0.06807 0.30676 0.12966 0.10418 0.05477 81 4XY 0.00542 -0.05967 -0.11434 -0.03137 -0.10136 82 4XZ -0.00970 -0.03082 -0.00104 0.03265 0.35846 83 4YZ -0.11564 0.18200 -0.21136 0.12955 -0.21556 84 10 H 1S 0.12039 0.37859 0.11089 0.14730 -0.01244 85 2S 0.02792 -0.04529 0.06316 0.07173 0.03541 86 11 C 1S 0.02726 -0.01068 -0.03660 0.00581 -0.01738 87 2S 0.03636 -0.42648 -0.11053 0.08879 -0.05499 88 2PX 0.07568 0.04806 -0.00405 0.04021 -0.01997 89 2PY -0.05834 -0.06274 0.10417 0.01844 0.07125 90 2PZ -0.03255 0.02314 -0.08846 -0.01141 -0.02717 91 3S -0.86445 0.72359 1.24895 -0.59457 0.69927 92 3PX 0.36762 0.07358 -0.18948 0.32375 -0.05990 93 3PY -0.38472 0.43644 0.24729 0.23418 0.15891 94 3PZ -0.11789 -0.09920 -0.42495 0.21051 -0.06142 95 4XX 0.03588 -0.26591 0.11955 -0.14861 0.20040 96 4YY 0.22983 0.22695 0.50312 0.07893 -0.22684 97 4ZZ -0.24293 0.13905 -0.63995 0.03721 0.02771 98 4XY -0.17975 -0.14443 0.03230 -0.00436 0.15221 99 4XZ -0.25154 -0.04511 -0.19245 0.05381 0.27891 100 4YZ 0.42677 -0.18911 0.26004 -0.35581 -0.29323 101 12 H 1S 0.38337 -0.13035 0.41650 -0.07303 -0.13261 102 2S -0.07558 -0.01468 -0.08593 0.05115 0.01214 103 13 H 1S -0.34468 -0.07905 -0.34794 0.22636 0.22866 104 2S 0.00086 0.03621 0.00537 0.06086 -0.09780 105 14 C 1S -0.01888 0.02457 0.04354 0.02510 0.00851 106 2S 0.01387 0.03786 -0.00622 -0.06803 -0.03949 107 2PX -0.03734 0.01060 0.07014 0.04590 0.02522 108 2PY -0.07653 0.02283 0.02393 0.00558 0.01424 109 2PZ -0.01438 -0.01088 -0.09163 -0.08922 0.00935 110 3S 0.20592 -0.46214 -0.75448 -0.49687 -0.14538 111 3PX -0.45298 0.31392 0.71129 -0.09506 -0.11703 112 3PY -0.00390 0.22559 0.28698 -0.18676 0.33826 113 3PZ -0.06498 0.04682 -0.08187 -0.47344 -0.17063 114 4XX -0.34507 -0.00730 0.06045 -0.73685 -0.05605 115 4YY 0.01409 0.12846 -0.10618 -0.02811 -0.19611 116 4ZZ 0.27971 -0.08122 0.15344 0.83615 0.28720 117 4XY 0.17846 -0.10890 0.00720 0.07636 -0.08708 118 4XZ -0.17434 -0.07387 0.44247 -0.03281 -0.23821 119 4YZ 0.09687 -0.18755 0.14181 -0.11670 0.18525 120 15 H 1S -0.25427 0.15560 -0.00319 -0.54370 -0.13359 121 2S 0.09904 -0.03207 -0.04360 0.04594 -0.02202 122 16 H 1S 0.30663 0.01009 -0.18426 0.48488 0.13227 123 2S 0.07722 -0.11022 -0.12498 -0.07141 0.04749 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.40124 2.48290 2.54420 2.57921 2.63101 1 1 C 1S 0.04376 -0.05204 0.01040 -0.09292 0.03087 2 2S 0.15244 -0.26598 0.28818 0.03363 0.03246 3 2PX -0.06169 -0.02464 0.11246 0.23451 0.00200 4 2PY -0.10755 0.35019 -0.09789 -0.02235 0.19178 5 2PZ 0.07060 -0.05870 0.05472 0.03518 -0.04867 6 3S -1.16061 0.79522 -0.25322 2.22013 -0.60520 7 3PX -0.11449 0.06016 -0.70412 0.93681 -0.83082 8 3PY -1.28280 1.74590 -0.56536 -0.47826 0.82626 9 3PZ 0.02056 -0.11034 0.08977 0.02445 -0.13655 10 4XX -0.19328 -0.01291 -0.25677 0.15737 -0.27226 11 4YY -0.05198 0.20401 0.27744 0.25652 0.16567 12 4ZZ 0.30127 -0.36802 -0.01196 -0.65700 0.25366 13 4XY -0.26759 -0.06183 -0.13256 0.02830 0.14693 14 4XZ -0.07412 0.05726 -0.03287 -0.10467 0.33877 15 4YZ -0.18945 0.27718 -0.04223 -0.42081 -0.14168 16 2 O 1S -0.00102 0.00642 0.00247 0.01182 -0.01427 17 2S 0.07234 0.02594 0.24661 -0.21831 0.31719 18 2PX 0.10603 -0.00084 0.13515 -0.12117 0.18272 19 2PY -0.03408 0.06102 -0.02338 0.00172 0.02763 20 2PZ 0.00738 -0.00210 0.00456 0.00352 -0.00021 21 3S 0.09395 -0.19916 -0.61201 0.22663 -0.52535 22 3PX -0.01439 -0.04919 -0.18756 0.09751 -0.18850 23 3PY 0.22844 -0.46811 0.10815 0.06789 -0.17960 24 3PZ -0.06598 0.06242 -0.05569 -0.05529 0.15010 25 4XX -0.04611 0.08161 0.00643 0.06865 -0.00877 26 4YY 0.06755 -0.10764 0.02896 -0.05583 0.00666 27 4ZZ 0.03558 0.08233 0.05469 0.02495 -0.02395 28 4XY -0.05267 -0.45735 -0.00192 0.02410 -0.04201 29 4XZ -0.15046 0.12608 -0.09882 -0.11586 0.30444 30 4YZ 0.04615 -0.10481 0.01442 0.13013 0.04217 31 3 C 1S -0.07225 0.01550 -0.03843 0.05192 -0.02173 32 2S -0.46739 0.21750 -0.20278 -0.01313 0.04258 33 2PX 0.05166 0.17669 0.12943 0.01810 0.11533 34 2PY -0.05619 0.07807 0.00015 0.17068 -0.00488 35 2PZ 0.06006 0.03062 0.05630 -0.03150 0.03561 36 3S 2.63181 -1.18436 1.52473 -1.08685 0.41119 37 3PX -0.11366 0.95600 0.40476 -0.15022 0.75995 38 3PY -0.97848 0.58094 -0.45350 0.49009 0.07556 39 3PZ 0.49199 -0.08435 0.07065 -0.03670 0.14149 40 4XX 0.34877 0.08333 0.14965 -0.07992 0.18762 41 4YY 0.29308 -0.18896 -0.11572 -0.22050 -0.11965 42 4ZZ -0.65781 0.09804 -0.03714 0.44386 -0.13427 43 4XY -0.01186 -0.48841 0.01975 -0.44722 -0.39349 44 4XZ -0.16476 0.29461 0.37843 -0.23778 0.04178 45 4YZ 0.03587 0.13122 -0.05816 -0.08632 0.05571 46 4 H 1S 0.26279 0.01282 -0.08831 -0.13170 0.05108 47 2S -0.05527 0.00156 -0.00820 0.07543 0.00717 48 5 C 1S 0.03787 0.03448 0.04857 -0.01228 -0.01426 49 2S 0.15249 0.11922 -0.05834 0.07531 0.03270 50 2PX 0.09884 0.04381 0.08805 -0.10496 0.14197 51 2PY -0.02874 0.01369 0.11635 -0.02438 -0.09986 52 2PZ 0.04203 0.05986 0.09608 -0.02272 -0.04234 53 3S -0.88574 -0.81742 -1.09230 0.39243 0.09621 54 3PX 0.67593 0.24282 0.29570 -0.04191 0.58163 55 3PY 0.47639 0.16137 0.07243 0.14931 -0.53930 56 3PZ -0.17908 0.22968 0.28634 -0.12431 0.13135 57 4XX -0.06402 -0.29961 -0.49413 0.17875 -0.33596 58 4YY 0.36915 -0.00348 0.31210 0.04578 0.31363 59 4ZZ -0.26139 0.33373 0.30180 -0.28823 -0.04818 60 4XY 0.05646 -0.02787 0.41101 -0.25503 -0.28264 61 4XZ -0.33005 -0.03673 0.14114 0.07549 -0.27750 62 4YZ -0.17193 -0.17932 -0.23455 -0.09712 0.10118 63 6 H 1S -0.26875 -0.00652 0.09470 -0.12964 -0.12045 64 2S 0.01959 0.12692 0.00020 0.03659 0.10760 65 7 H 1S -0.28820 0.04282 -0.16434 -0.00207 0.02924 66 2S -0.10348 -0.11972 0.15670 -0.15261 0.02124 67 8 H 1S 0.31619 -0.15486 -0.13509 0.15992 -0.02702 68 2S -0.02271 0.06937 0.03351 -0.06505 -0.06778 69 9 N 1S 0.03614 0.01435 0.00472 0.02602 -0.08034 70 2S 0.41692 -0.12278 -0.20761 0.42500 -0.55218 71 2PX -0.01869 0.04400 0.03277 0.08941 0.07190 72 2PY 0.02182 -0.09042 -0.09636 -0.03616 -0.02073 73 2PZ -0.02008 -0.00310 0.01415 -0.01540 0.00224 74 3S -1.90005 0.21212 0.50271 -1.85464 2.91472 75 3PX -0.38413 -0.95805 0.77319 0.57455 0.73351 76 3PY -0.25350 0.66793 -0.00667 -0.80523 0.61245 77 3PZ -0.06601 0.01038 0.05230 -0.02973 0.09011 78 4XX -0.39865 -0.21338 0.09243 0.09757 0.50518 79 4YY 0.08685 0.09200 -0.05362 -0.47116 -0.03141 80 4ZZ 0.31471 0.15220 0.03096 0.32522 -0.59066 81 4XY -0.13322 -0.49047 0.29407 -0.01504 0.03748 82 4XZ 0.16241 -0.26242 0.24000 0.36240 0.13589 83 4YZ -0.06616 0.16837 -0.09483 -0.17006 -0.15926 84 10 H 1S 0.20425 0.28230 -0.07330 0.31969 -0.20522 85 2S -0.11579 0.02455 0.07967 -0.07203 0.22472 86 11 C 1S -0.06330 -0.03737 0.03024 0.00316 0.03030 87 2S -0.18755 -0.04556 -0.00149 -0.13210 0.00350 88 2PX -0.12919 -0.08695 0.04888 0.03656 0.39036 89 2PY 0.08637 0.09801 -0.10807 -0.03760 0.04004 90 2PZ -0.08269 -0.03780 0.05050 -0.00014 0.01316 91 3S 1.69382 1.22807 -0.98857 0.04653 -0.93040 92 3PX -0.56107 -0.41315 0.30662 0.03572 0.89979 93 3PY 0.70757 0.15710 -0.17402 0.14240 0.04981 94 3PZ -0.12986 -0.22568 0.09813 -0.04343 0.05158 95 4XX 0.09176 0.15319 -0.25197 -0.25093 -0.57668 96 4YY 0.16137 0.16220 0.15681 0.13174 0.33330 97 4ZZ -0.28598 -0.35616 0.13333 0.14570 0.24712 98 4XY -0.11926 -0.13157 -0.09512 -0.14383 0.30099 99 4XZ 0.21381 -0.14416 0.28101 0.19711 -0.18586 100 4YZ -0.25310 -0.03174 0.27874 0.01831 0.00629 101 12 H 1S -0.06812 0.14119 -0.02528 -0.08861 -0.00760 102 2S 0.00491 -0.06566 0.05228 0.04850 0.05326 103 13 H 1S 0.02469 -0.12623 -0.08958 -0.07427 -0.01865 104 2S 0.09379 0.00600 0.08172 0.02188 0.01289 105 14 C 1S 0.02681 0.00229 -0.03453 -0.00282 0.05139 106 2S 0.10181 0.02996 0.15405 -0.03327 0.20246 107 2PX 0.03631 -0.00439 -0.13534 0.00939 0.04220 108 2PY 0.11077 0.08872 0.02209 -0.05156 -0.06122 109 2PZ -0.05572 0.00674 0.09996 0.00017 -0.07759 110 3S -0.74429 -0.05614 0.65304 -0.01462 -1.13379 111 3PX 0.36527 0.18837 -0.06188 0.00095 0.41365 112 3PY 0.13856 0.31858 0.03045 -0.00205 -0.09532 113 3PZ -0.01841 0.05976 0.04422 -0.02131 -0.37531 114 4XX -0.06153 0.05286 -0.41491 0.08219 0.16571 115 4YY -0.03575 -0.00987 0.62719 0.11759 -0.31295 116 4ZZ 0.12494 -0.04533 -0.34752 -0.20763 0.15208 117 4XY -0.32213 -0.24211 0.09778 -0.08896 -0.00031 118 4XZ 0.16511 0.08149 -0.01809 0.04337 0.25878 119 4YZ -0.01442 0.11321 0.21593 -0.17248 -0.14658 120 15 H 1S -0.01422 0.05871 0.15762 0.10034 -0.03849 121 2S 0.05355 -0.01607 -0.11219 -0.08265 0.02362 122 16 H 1S -0.02379 -0.09447 0.17296 -0.05688 -0.07785 123 2S -0.06395 -0.02793 -0.18572 0.02928 -0.11168 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.65045 2.70781 2.71556 2.93983 3.02067 1 1 C 1S 0.03649 -0.01518 0.05524 -0.00362 -0.01701 2 2S -0.05095 0.08488 -0.10253 -1.05795 -0.80627 3 2PX -0.15365 0.10712 -0.28077 0.65892 1.00469 4 2PY 0.26864 -0.10639 0.32510 0.25604 -0.20062 5 2PZ 0.15290 0.00042 -0.03552 -0.00891 -0.02886 6 3S -0.98981 0.50386 -1.54603 -2.01419 -0.71802 7 3PX -0.92076 0.22313 -0.96305 0.59264 0.90836 8 3PY 1.13954 -0.56065 1.06700 -0.02567 -0.08665 9 3PZ 0.22546 0.00472 0.01309 -0.00409 -0.01545 10 4XX -0.25498 0.02550 -0.23774 -0.04627 -0.81661 11 4YY 0.02931 0.02877 -0.04358 -0.38106 0.66315 12 4ZZ 0.29680 -0.08817 0.34403 0.41827 0.23878 13 4XY 0.10024 0.24701 0.16840 0.23403 -0.63120 14 4XZ -0.83272 -0.08184 0.37203 0.00827 0.04111 15 4YZ 0.02360 0.05932 -0.15904 -0.00967 0.01254 16 2 O 1S -0.00645 -0.00113 -0.01057 -0.02025 -0.00626 17 2S 0.29713 -0.06551 0.35613 -0.85367 -0.40741 18 2PX 0.12748 -0.02790 0.14008 -0.02883 0.33948 19 2PY 0.03509 -0.00580 0.04536 0.00275 -0.01227 20 2PZ -0.01089 -0.00260 0.00562 0.00266 -0.00796 21 3S -0.60732 0.12233 -0.60739 2.49314 1.87486 22 3PX -0.22103 0.05624 -0.23763 1.42502 1.17287 23 3PY -0.26583 0.19133 -0.25480 0.07837 -0.12400 24 3PZ -0.35916 -0.02537 0.12807 -0.04840 -0.02645 25 4XX -0.07999 0.01138 -0.06150 0.95513 1.15303 26 4YY 0.01455 0.00479 -0.01806 -0.36339 -0.41272 27 4ZZ 0.06714 -0.03482 0.04480 -0.49759 -0.30767 28 4XY -0.12986 0.25776 -0.07715 0.12876 -0.29735 29 4XZ -0.79621 -0.06331 0.29659 -0.05745 -0.03336 30 4YZ -0.01832 -0.01467 0.06405 -0.00252 0.01257 31 3 C 1S 0.01255 0.01547 0.03866 -0.03615 0.00418 32 2S 0.06443 0.00606 -0.07152 0.05551 0.13125 33 2PX -0.02743 -0.01377 -0.16601 -0.02531 -0.06366 34 2PY -0.00840 0.03294 -0.00990 -0.04005 -0.03769 35 2PZ 0.00068 -0.02057 -0.04368 0.00829 -0.01156 36 3S -0.38516 -0.01483 -0.59695 0.72725 -0.61260 37 3PX 0.40613 -0.27852 -0.23928 0.04023 -0.35002 38 3PY -0.06487 0.08665 -0.13907 -0.15241 -0.12861 39 3PZ -0.20813 -0.05465 -0.16419 0.14624 -0.06647 40 4XX -0.18685 -0.00532 -0.51109 0.20033 -0.37707 41 4YY 0.04767 -0.09494 0.42320 -0.21215 0.34554 42 4ZZ 0.14111 0.09076 0.21082 -0.14818 -0.02340 43 4XY -0.13287 0.00052 -0.05645 0.24519 -0.04421 44 4XZ 0.04186 -0.08171 -0.24602 0.05935 -0.06724 45 4YZ -0.25136 0.07543 0.06093 -0.02278 -0.03280 46 4 H 1S -0.13577 -0.00498 -0.04736 0.01103 0.01939 47 2S 0.06165 -0.03319 0.01658 0.05509 0.06354 48 5 C 1S -0.01002 0.04242 -0.01534 0.02087 -0.02186 49 2S -0.03794 0.00971 0.06534 0.12504 -0.04943 50 2PX -0.00053 -0.12530 -0.22706 0.04630 -0.08853 51 2PY -0.00234 0.15555 0.10994 -0.01790 0.01186 52 2PZ -0.04439 0.07646 -0.00194 0.02557 -0.03067 53 3S 0.08614 -0.70014 0.01500 -0.63626 0.65434 54 3PX -0.10554 -0.35116 -0.63571 0.17754 -0.22258 55 3PY -0.14698 0.56691 0.30271 0.10667 0.04431 56 3PZ 0.21508 0.26895 0.05925 0.02929 -0.14495 57 4XX 0.03814 0.23856 0.45470 -0.14157 0.14648 58 4YY -0.04727 -0.29178 -0.36991 0.09484 -0.13669 59 4ZZ 0.00669 0.13137 -0.15612 0.04043 -0.02176 60 4XY -0.17314 0.36402 0.11893 0.13898 -0.14724 61 4XZ 0.05455 0.13712 0.33436 -0.04295 0.10370 62 4YZ 0.02498 -0.34502 -0.23197 -0.00064 -0.01767 63 6 H 1S 0.13380 -0.04212 -0.10118 0.06630 -0.00861 64 2S 0.09019 -0.09850 0.02429 -0.07819 0.12303 65 7 H 1S 0.11369 -0.07571 0.02912 -0.03477 0.03127 66 2S 0.03507 -0.07305 0.03433 0.03571 -0.07042 67 8 H 1S -0.05617 -0.03251 0.02003 0.02398 -0.02364 68 2S -0.08683 -0.01256 0.00011 0.06278 0.00514 69 9 N 1S -0.04662 -0.00883 -0.04225 -0.07070 0.03587 70 2S -0.48521 0.11212 -0.43872 -0.04112 -0.06288 71 2PX 0.01381 0.01972 -0.00433 -0.08963 0.07999 72 2PY -0.01088 0.03322 0.01803 0.13139 -0.17658 73 2PZ 0.03807 0.00431 -0.00309 0.01344 -0.00549 74 3S 2.32862 -0.29604 2.08884 1.26711 -0.54128 75 3PX -0.14075 0.72040 -0.67830 0.25720 0.07624 76 3PY 1.00836 -0.36703 1.18387 0.41662 -0.34293 77 3PZ 0.04927 0.09659 -0.04306 0.02165 0.01460 78 4XX 0.11703 0.23400 -0.13442 0.25039 -0.08125 79 4YY 0.23482 -0.17780 0.47602 -0.17905 -0.01801 80 4ZZ -0.36606 -0.02444 -0.34385 -0.32325 0.17904 81 4XY -0.26310 0.17688 -0.47695 -0.69322 0.54985 82 4XZ 0.04166 0.02996 0.14359 0.09019 -0.02144 83 4YZ 0.23773 0.08003 -0.18848 0.00936 -0.01256 84 10 H 1S -0.01911 -0.00695 -0.01514 0.30245 -0.20071 85 2S 0.14625 0.12840 0.07217 -0.01948 0.07406 86 11 C 1S 0.02269 -0.04084 0.01392 0.03751 -0.01305 87 2S -0.02964 -0.01956 -0.05041 -0.00705 0.07701 88 2PX 0.14825 0.22830 0.03024 0.19463 -0.05709 89 2PY 0.00514 0.17787 -0.02968 0.00296 0.00291 90 2PZ 0.02621 -0.06347 0.01364 0.02567 -0.01433 91 3S -0.43083 0.51756 -0.11710 -0.94480 0.21558 92 3PX 0.20528 0.71161 -0.20782 0.18768 0.10136 93 3PY -0.16922 0.64292 -0.17193 -0.17124 0.08726 94 3PZ -0.04264 -0.16349 -0.07240 0.06956 -0.07443 95 4XX -0.16879 -0.32325 -0.07718 -0.30620 0.09440 96 4YY 0.06982 0.41798 0.02079 0.19389 -0.08267 97 4ZZ 0.16929 -0.19213 0.15142 0.19194 -0.06603 98 4XY 0.05905 0.56154 -0.23291 -0.22230 0.23000 99 4XZ -0.04057 -0.17186 0.10867 -0.02803 0.00043 100 4YZ -0.07777 -0.29182 0.01366 0.00756 -0.01393 101 12 H 1S -0.02950 0.04355 -0.06778 -0.01444 0.01658 102 2S 0.06645 -0.00385 0.09674 0.07527 0.00354 103 13 H 1S 0.03231 0.08695 -0.04918 -0.04027 0.04477 104 2S -0.03244 0.05497 0.06788 0.09713 -0.06645 105 14 C 1S 0.01122 0.00720 -0.04142 -0.00580 0.00907 106 2S -0.00928 -0.02177 0.09938 -0.02159 0.11745 107 2PX -0.00313 0.03541 -0.10411 -0.04307 -0.00598 108 2PY -0.02406 0.37292 0.04967 -0.01874 0.02712 109 2PZ -0.01495 0.01008 0.07124 0.01395 -0.01549 110 3S 0.00785 -0.12284 0.72143 0.47816 -0.44030 111 3PX 0.10534 -0.02031 -0.07327 0.05889 0.11951 112 3PY 0.03503 1.10487 0.23612 -0.06753 0.05081 113 3PZ -0.01384 -0.01362 0.30358 0.13840 -0.00782 114 4XX 0.01579 0.02599 -0.21819 -0.16865 0.08653 115 4YY -0.03489 -0.11916 0.29740 0.15008 -0.12062 116 4ZZ 0.05525 0.10577 -0.20186 0.03445 -0.00698 117 4XY -0.04460 -0.74057 -0.23321 -0.01791 -0.01417 118 4XZ 0.01710 -0.00576 -0.14182 0.01514 -0.00900 119 4YZ -0.08130 0.57298 0.06255 -0.03384 0.04884 120 15 H 1S -0.02161 -0.02982 0.07839 -0.01406 0.03449 121 2S 0.01803 -0.00459 0.03321 0.02818 0.03587 122 16 H 1S -0.02089 -0.01364 0.05268 0.02021 -0.01433 123 2S -0.05714 0.02916 -0.04387 -0.16799 0.02646 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.12586 3.91360 4.03530 4.15867 4.27454 1 1 C 1S 0.00928 -0.09108 0.23330 0.10336 -0.12033 2 2S 0.37466 0.60925 -1.93751 -0.58011 0.35249 3 2PX -0.31666 0.11951 -0.05478 -0.04599 0.08435 4 2PY -0.12344 -0.11274 -0.06873 -0.10169 0.01162 5 2PZ 0.01878 -0.00592 -0.00698 0.00091 -0.00132 6 3S 0.53022 -1.79151 -1.45140 -0.33114 -1.10030 7 3PX -0.14282 -0.09336 2.61651 -0.64300 1.70077 8 3PY 0.35863 1.19214 -0.83003 0.67145 -0.09804 9 3PZ -0.00342 -0.05533 -0.05896 0.02273 -0.06159 10 4XX 0.58566 -0.39772 1.30618 0.45558 -0.47674 11 4YY -0.46673 -0.17087 1.06658 0.39770 -0.21036 12 4ZZ -0.09594 -0.27887 0.98978 0.35958 -0.35235 13 4XY -0.98270 -0.15341 -0.07676 -0.16173 0.08916 14 4XZ 0.00889 -0.00611 -0.02227 0.01838 0.00496 15 4YZ 0.03053 0.01412 -0.01076 0.01434 -0.00674 16 2 O 1S -0.00390 -0.15029 -0.44544 0.04589 -0.23591 17 2S 0.03979 -0.01576 -0.54482 0.05912 -0.32863 18 2PX -0.20871 0.00693 -0.37190 -0.03579 -0.03064 19 2PY -0.02789 0.03052 -0.03717 0.00348 0.00584 20 2PZ 0.00493 -0.00267 0.00683 0.00765 -0.00323 21 3S -0.48056 1.70504 5.95199 -0.78282 3.66461 22 3PX -0.37664 0.45194 1.21565 -0.23152 0.96133 23 3PY -0.44449 -0.26462 0.21228 -0.14517 0.05682 24 3PZ 0.02165 0.00088 -0.03093 -0.00545 -0.00878 25 4XX -0.45773 -0.36303 -1.41567 0.05192 -0.52726 26 4YY 0.12468 -0.56760 -1.51758 0.15761 -0.85235 27 4ZZ 0.06446 -0.48560 -1.51067 0.16342 -0.79006 28 4XY -0.70013 -0.07367 0.03204 -0.05843 0.04593 29 4XZ 0.03137 -0.00412 -0.00807 0.00709 -0.00109 30 4YZ 0.02464 0.00114 -0.00043 -0.00384 0.00356 31 3 C 1S -0.02344 -0.03437 0.08055 0.25791 -0.24851 32 2S 0.33228 0.34861 -0.31642 -1.43372 1.35551 33 2PX -0.11635 -0.02845 0.04688 -0.04125 -0.02885 34 2PY -0.18842 -0.06015 0.08771 -0.02496 0.05526 35 2PZ 0.01247 -0.00612 -0.02923 -0.00833 -0.00600 36 3S -0.57073 -0.19423 -0.63227 -0.99266 0.96702 37 3PX -0.19244 0.28894 -0.62638 0.39862 -0.22968 38 3PY 0.05525 0.11750 0.11602 0.01078 0.09773 39 3PZ -0.12329 0.03562 0.19926 -0.02640 -0.00531 40 4XX -0.23425 -0.18826 0.33871 0.83143 -0.91433 41 4YY 0.21547 -0.11901 0.07770 0.98996 -0.95277 42 4ZZ -0.17797 -0.12100 0.32762 1.00254 -0.94197 43 4XY 0.33365 0.02967 -0.02284 -0.03261 0.01887 44 4XZ -0.08063 0.02613 -0.00321 -0.04169 -0.00907 45 4YZ -0.04554 -0.01401 0.02132 0.01769 0.01727 46 4 H 1S 0.05626 0.00902 -0.01673 -0.09890 0.06671 47 2S -0.05072 0.04011 0.26727 0.26461 -0.27195 48 5 C 1S -0.01563 -0.03085 -0.01829 0.29359 -0.03796 49 2S 0.00507 0.27010 0.20910 -1.64337 0.19869 50 2PX -0.09175 -0.01559 -0.00728 0.00990 -0.08064 51 2PY 0.03386 -0.00419 -0.03729 0.01550 0.02976 52 2PZ -0.01105 -0.01721 0.01619 0.00065 0.01753 53 3S 0.24928 -0.17174 0.32870 -1.20663 0.51680 54 3PX -0.28399 0.02244 0.00497 -0.01640 0.19030 55 3PY -0.00067 -0.04699 0.32494 -0.15055 -0.04821 56 3PZ 0.05266 0.05790 -0.24962 0.10955 -0.19226 57 4XX 0.11290 -0.13672 -0.13927 1.00985 -0.06520 58 4YY -0.12555 -0.14434 -0.07468 1.07927 -0.22060 59 4ZZ -0.04611 -0.09328 -0.08927 1.12323 -0.14664 60 4XY 0.07429 -0.01188 -0.01931 0.06195 0.04871 61 4XZ 0.07841 0.01604 -0.00167 -0.02352 0.07798 62 4YZ -0.01134 0.01885 -0.01026 -0.05553 -0.07016 63 6 H 1S 0.07920 0.05837 -0.03946 -0.07390 0.05275 64 2S -0.01032 -0.05386 -0.00110 0.30836 -0.25250 65 7 H 1S 0.01105 0.05298 -0.04436 -0.07577 -0.02953 66 2S 0.04604 -0.00521 -0.19755 0.35598 -0.11618 67 8 H 1S -0.02489 -0.01072 0.04526 -0.13227 0.01817 68 2S -0.02621 0.02053 0.06126 0.29165 0.00027 69 9 N 1S -0.01811 -0.45210 0.12676 -0.17688 -0.02046 70 2S -0.26091 0.65467 0.10491 0.09671 0.15964 71 2PX 0.09532 0.00342 0.07721 -0.02008 -0.06505 72 2PY -0.13591 -0.08111 -0.02533 -0.11317 0.05501 73 2PZ 0.00420 -0.02441 0.00396 -0.01232 -0.00908 74 3S 1.03130 4.54095 -2.31598 2.27658 -0.12413 75 3PX 0.60067 -0.15886 -0.12390 0.09352 -0.29894 76 3PY -0.35100 0.65147 -1.00033 0.43778 -0.30603 77 3PZ 0.08357 0.12861 -0.02480 0.02356 0.02392 78 4XX 0.66779 -1.34946 0.31554 -0.57142 -0.29539 79 4YY -0.69115 -1.40842 0.07703 -0.55648 -0.01815 80 4ZZ -0.07555 -1.45104 0.48511 -0.59099 -0.02977 81 4XY -0.04590 -0.00212 0.10547 0.07877 0.01645 82 4XZ 0.07083 0.02226 -0.00556 -0.00898 -0.04068 83 4YZ -0.00801 0.01810 -0.00723 -0.01008 -0.01429 84 10 H 1S 0.07793 0.12862 -0.01930 0.02439 -0.05018 85 2S -0.14377 -0.43461 -0.08195 -0.08234 -0.11375 86 11 C 1S 0.04066 -0.15857 -0.06439 0.08047 0.27858 87 2S -0.12723 1.14844 0.35180 -0.48181 -1.48776 88 2PX 0.29733 -0.07475 -0.04297 -0.03081 -0.12697 89 2PY 0.00386 0.01411 -0.00523 -0.04321 0.02966 90 2PZ 0.02900 -0.01718 -0.00929 -0.00034 -0.00116 91 3S -0.89523 -0.32188 0.67541 -0.53712 -0.95754 92 3PX 0.49749 0.40997 -0.12510 0.25835 -0.02462 93 3PY 0.00268 -0.30880 0.22894 0.01285 0.05439 94 3PZ 0.04909 0.00761 0.00192 0.06838 -0.15372 95 4XX -0.32972 -0.44942 -0.25562 0.38200 1.12625 96 4YY 0.28481 -0.67516 -0.22113 0.24517 0.95942 97 4ZZ 0.16419 -0.67756 -0.23986 0.28690 1.07029 98 4XY 0.02915 0.03550 -0.02158 -0.03801 -0.06885 99 4XZ -0.10360 0.04332 0.00225 0.02757 0.04769 100 4YZ -0.00412 0.01748 -0.02933 0.06640 0.03732 101 12 H 1S 0.02316 0.14486 -0.02038 -0.00026 -0.08176 102 2S 0.03865 -0.17048 -0.05771 0.02007 0.36211 103 13 H 1S -0.02122 0.09280 0.01993 -0.01988 -0.09091 104 2S 0.06413 -0.19875 -0.03439 0.11219 0.23053 105 14 C 1S 0.00031 -0.04798 -0.03702 0.23936 0.27948 106 2S -0.12128 0.33136 0.17149 -1.35176 -1.37274 107 2PX 0.02233 -0.07443 0.01400 -0.00795 -0.05688 108 2PY 0.02885 -0.05552 0.01654 -0.05114 0.05422 109 2PZ 0.00689 0.00840 0.00585 -0.00770 0.00028 110 3S 0.22338 0.28029 0.02072 -0.79388 -1.53773 111 3PX -0.13270 0.10414 -0.03602 -0.05339 0.22519 112 3PY 0.12864 0.03146 0.02889 0.12433 -0.18149 113 3PZ -0.02501 0.10014 -0.00589 -0.03065 0.11510 114 4XX -0.01768 -0.21691 -0.10899 0.90349 1.00382 115 4YY 0.04622 -0.10990 -0.12892 0.82888 0.97135 116 4ZZ 0.04278 -0.16767 -0.13560 0.90566 1.04440 117 4XY -0.08040 0.04801 0.00080 0.04302 -0.07185 118 4XZ 0.00221 -0.03751 -0.00862 0.05485 0.01347 119 4YZ 0.06568 -0.00770 0.00299 -0.04103 0.05433 120 15 H 1S -0.04078 0.03797 0.01347 -0.09427 -0.03140 121 2S -0.01614 -0.00538 -0.04929 0.22948 0.38680 122 16 H 1S 0.01260 0.02799 0.01102 -0.07725 -0.07319 123 2S 0.01058 -0.17832 0.01408 0.22961 0.18110 121 122 123 (A)--V (A)--V (A)--V EIGENVALUES -- 4.41439 4.50175 4.59972 1 1 C 1S -0.19154 -0.10971 -0.33576 2 2S 0.88667 0.34564 1.50458 3 2PX 0.06667 0.04517 0.13391 4 2PY 0.08756 -0.02771 0.02641 5 2PZ -0.00096 -0.01994 -0.00061 6 3S -0.19055 -0.19756 0.48971 7 3PX 1.52240 1.31564 2.64338 8 3PY -0.42482 0.39645 0.68705 9 3PZ -0.02743 -0.04720 -0.11787 10 4XX -0.83017 -0.40655 -1.48990 11 4YY -0.79267 -0.33890 -1.43371 12 4ZZ -0.61069 -0.33104 -1.03949 13 4XY 0.10567 -0.01881 -0.04745 14 4XZ 0.02021 0.00514 0.00830 15 4YZ -0.02507 0.00160 0.01614 16 2 O 1S -0.15570 -0.13575 -0.22919 17 2S -0.29522 -0.25148 -0.50720 18 2PX 0.02468 -0.01224 0.06349 19 2PY -0.00948 0.00578 0.00117 20 2PZ 0.00165 0.00474 -0.00419 21 3S 2.70060 2.31490 4.22650 22 3PX 0.81025 0.62752 1.32539 23 3PY 0.12381 -0.05310 -0.07512 24 3PZ -0.02201 -0.02112 -0.02349 25 4XX -0.23453 -0.27664 -0.26356 26 4YY -0.54500 -0.47863 -0.79138 27 4ZZ -0.56212 -0.46757 -0.86400 28 4XY 0.03583 -0.00707 -0.02010 29 4XZ -0.00403 -0.00388 -0.01835 30 4YZ 0.00101 -0.00216 -0.00719 31 3 C 1S -0.15194 0.04164 0.33663 32 2S 0.68553 0.02938 -1.60638 33 2PX -0.07789 -0.00989 0.01238 34 2PY 0.00277 -0.00816 -0.07918 35 2PZ -0.01366 -0.03156 0.01551 36 3S 1.31805 -0.78992 -3.63528 37 3PX -0.02537 -0.07298 -0.30995 38 3PY -0.00672 0.37206 0.65318 39 3PZ 0.12214 0.14655 0.02778 40 4XX -0.63647 0.03415 1.40467 41 4YY -0.47274 0.10560 1.30466 42 4ZZ -0.54765 0.11672 1.18047 43 4XY 0.07364 0.07083 0.15488 44 4XZ -0.07878 -0.04454 0.01464 45 4YZ -0.01324 -0.00871 -0.00060 46 4 H 1S -0.00195 0.02626 0.06007 47 2S -0.15583 0.14816 0.40863 48 5 C 1S 0.33981 0.20904 -0.14034 49 2S -1.59244 -1.16244 0.83497 50 2PX -0.07293 -0.01498 0.00787 51 2PY -0.09516 -0.05908 -0.00495 52 2PZ -0.00969 -0.03546 0.04483 53 3S -2.30316 -1.55066 1.60410 54 3PX 0.30274 -0.13623 -0.20104 55 3PY 0.42309 0.24450 0.16014 56 3PZ -0.18010 -0.01896 -0.27902 57 4XX 1.31675 0.82262 -0.71075 58 4YY 1.20927 0.90748 -0.57046 59 4ZZ 1.22394 0.80339 -0.50530 60 4XY -0.04246 -0.08621 0.02457 61 4XZ 0.03548 -0.04776 -0.05649 62 4YZ -0.00133 0.08522 -0.00928 63 6 H 1S -0.01243 0.00914 0.00277 64 2S -0.20078 -0.08125 0.28816 65 7 H 1S -0.07306 -0.02556 -0.03050 66 2S 0.13357 0.19965 -0.31537 67 8 H 1S 0.03706 0.00537 0.00313 68 2S 0.47150 0.26622 -0.07614 69 9 N 1S 0.17886 -0.03414 0.09480 70 2S -0.13675 0.12088 -0.10513 71 2PX 0.02948 -0.02653 -0.01351 72 2PY 0.11097 0.03106 0.12213 73 2PZ 0.00853 -0.01754 0.00728 74 3S -2.60817 0.34895 -1.32147 75 3PX -0.41659 -0.33448 -0.68907 76 3PY -0.39585 -0.19433 -0.31462 77 3PZ -0.05024 0.04671 0.02053 78 4XX 0.73315 -0.26731 0.40176 79 4YY 0.61589 -0.08259 0.44285 80 4ZZ 0.53419 -0.07908 0.26310 81 4XY -0.15682 -0.02075 -0.15649 82 4XZ 0.01947 -0.03325 -0.01777 83 4YZ -0.01031 0.02727 -0.00677 84 10 H 1S -0.03420 -0.04865 -0.10591 85 2S 0.10530 -0.13144 0.02507 86 11 C 1S -0.26245 0.27817 0.02306 87 2S 1.27551 -1.46795 0.06561 88 2PX 0.01101 -0.05627 -0.04039 89 2PY -0.05422 0.08631 0.02970 90 2PZ 0.00445 -0.03895 0.02109 91 3S 2.43104 -2.09467 0.28968 92 3PX -0.24467 -0.16816 -0.15660 93 3PY 0.32570 -0.28543 -0.13955 94 3PZ -0.02244 0.05352 -0.18769 95 4XX -1.11926 1.15130 -0.01804 96 4YY -0.94966 1.15628 0.01075 97 4ZZ -0.92359 1.02391 0.08823 98 4XY -0.06830 0.09161 -0.01014 99 4XZ -0.01832 -0.03719 -0.00817 100 4YZ 0.00931 -0.05642 0.01198 101 12 H 1S -0.03049 0.00407 -0.00666 102 2S -0.34736 0.29805 0.08594 103 13 H 1S -0.00895 -0.02823 -0.03941 104 2S -0.22725 0.31336 -0.10241 105 14 C 1S 0.05630 -0.35148 0.04859 106 2S -0.21142 1.83761 -0.35164 107 2PX -0.02736 0.08757 -0.00943 108 2PY -0.04470 0.00572 0.00731 109 2PZ -0.01214 -0.05993 0.00970 110 3S -0.40784 2.94691 -0.38844 111 3PX 0.16136 -0.28031 -0.01904 112 3PY 0.31929 -0.07410 -0.08327 113 3PZ 0.12648 0.16320 0.08620 114 4XX 0.20390 -1.33278 0.24451 115 4YY 0.17184 -1.52980 0.21548 116 4ZZ 0.18198 -1.29033 0.20918 117 4XY 0.11511 -0.02516 -0.04568 118 4XZ 0.00941 0.06390 -0.01642 119 4YZ -0.12204 -0.00653 0.03015 120 15 H 1S 0.02151 -0.01270 0.00558 121 2S 0.10663 -0.38250 0.08887 122 16 H 1S -0.02965 0.01074 -0.02368 123 2S -0.00596 -0.35905 0.09836 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05191 2 2S -0.07277 0.36406 3 2PX 0.00299 -0.00751 0.42888 4 2PY -0.00976 0.01941 0.02291 0.40010 5 2PZ -0.00083 0.00139 -0.00189 -0.00702 0.28889 6 3S -0.10907 0.20358 0.02726 0.07186 0.00405 7 3PX -0.04075 0.05863 0.00302 0.02428 -0.00137 8 3PY -0.02292 0.03488 0.00313 0.05647 0.00881 9 3PZ 0.00132 -0.00116 0.00714 -0.00130 0.15268 10 4XX -0.01558 -0.00317 -0.01626 -0.00026 -0.00017 11 4YY -0.01336 -0.00993 0.02229 -0.00354 -0.00068 12 4ZZ -0.00920 -0.02092 0.00593 0.00396 0.00010 13 4XY -0.00064 0.00062 -0.00402 0.01835 -0.00101 14 4XZ 0.00016 -0.00038 0.00032 -0.00103 -0.01058 15 4YZ 0.00034 -0.00068 -0.00066 -0.00104 -0.00672 16 2 O 1S 0.01223 -0.01350 0.04773 0.00243 -0.00091 17 2S -0.02246 0.02621 -0.10905 -0.00734 0.00289 18 2PX -0.10426 0.23220 -0.38880 -0.01901 0.01672 19 2PY 0.00049 -0.00119 -0.01991 0.09758 0.00906 20 2PZ 0.00302 -0.00750 0.01626 0.01028 0.29971 21 3S -0.00787 -0.04252 -0.00998 -0.00617 -0.00556 22 3PX -0.05886 0.12015 -0.20329 -0.01266 0.00771 23 3PY 0.00543 -0.00918 -0.01409 0.04454 0.00576 24 3PZ 0.00158 -0.00413 0.00826 0.00861 0.18474 25 4XX -0.00945 0.02098 -0.02393 -0.00152 0.00172 26 4YY 0.00383 -0.00502 0.00519 0.00070 0.00011 27 4ZZ 0.00363 -0.00434 0.00455 0.00007 -0.00069 28 4XY -0.00012 0.00067 0.00030 0.01315 0.00018 29 4XZ 0.00034 -0.00073 0.00137 0.00047 0.02096 30 4YZ 0.00002 -0.00003 -0.00006 -0.00034 -0.00027 31 3 C 1S 0.01248 -0.02456 -0.03101 -0.05095 0.00316 32 2S -0.02474 0.04317 0.05671 0.09914 -0.00571 33 2PX 0.03494 -0.07577 -0.06622 -0.12750 0.00864 34 2PY 0.06571 -0.14207 -0.14832 -0.23161 0.01723 35 2PZ -0.00703 0.01654 0.01790 0.02715 0.03706 36 3S 0.00341 0.01138 0.10408 0.12946 -0.01127 37 3PX 0.00926 -0.02216 -0.01292 -0.06605 0.01108 38 3PY 0.01251 -0.03943 -0.08920 -0.12226 0.01044 39 3PZ -0.00442 0.01124 0.00690 0.01714 0.00907 40 4XX -0.00051 -0.00006 -0.00784 -0.00066 0.00014 41 4YY -0.00459 0.00851 0.00803 0.00300 -0.00079 42 4ZZ 0.00208 -0.00532 -0.00487 -0.00683 0.00048 43 4XY -0.00531 0.01076 0.00198 0.01100 -0.00125 44 4XZ 0.00043 -0.00083 -0.00037 -0.00116 -0.00448 45 4YZ 0.00055 -0.00111 -0.00095 -0.00089 -0.00601 46 4 H 1S 0.00744 -0.02140 -0.01638 -0.02631 -0.00579 47 2S 0.01216 -0.02700 -0.02577 -0.04622 0.00778 48 5 C 1S -0.00270 0.00558 0.00673 0.00688 -0.00030 49 2S 0.00434 -0.01049 -0.01904 -0.01735 -0.00116 50 2PX -0.01162 0.03046 0.03361 0.03190 -0.00287 51 2PY -0.00513 0.01238 0.01218 0.02160 -0.00310 52 2PZ -0.00085 0.00041 0.00230 0.00436 -0.00916 53 3S 0.00676 -0.01545 -0.03439 -0.02002 0.00244 54 3PX -0.00984 0.02269 0.02753 0.02300 0.00240 55 3PY -0.00576 0.01083 -0.01016 0.01813 -0.01523 56 3PZ 0.00249 -0.00334 0.01680 0.00096 -0.01099 57 4XX -0.00079 0.00141 0.00184 0.00266 0.00030 58 4YY -0.00042 0.00107 0.00008 0.00117 0.00055 59 4ZZ -0.00004 -0.00034 -0.00208 -0.00205 -0.00116 60 4XY -0.00180 0.00401 0.00524 0.00700 0.00003 61 4XZ 0.00036 -0.00095 -0.00092 -0.00064 -0.00068 62 4YZ -0.00011 0.00012 0.00036 0.00036 -0.00016 63 6 H 1S 0.00789 -0.02038 -0.01071 -0.02825 0.00691 64 2S 0.01575 -0.03391 -0.00522 -0.05225 0.00418 65 7 H 1S -0.00784 0.01915 0.02036 0.03068 0.00034 66 2S -0.00790 0.02090 0.04137 0.04553 0.00604 67 8 H 1S 0.00168 -0.00497 -0.00745 -0.00806 -0.00748 68 2S 0.00025 -0.00273 -0.01270 -0.01034 -0.00155 69 9 N 1S 0.01342 -0.02498 -0.03390 0.05730 0.00324 70 2S -0.02656 0.04791 0.06690 -0.12203 -0.00817 71 2PX 0.03580 -0.07923 -0.06798 0.14114 -0.00378 72 2PY -0.06604 0.13998 0.15359 -0.23268 0.00950 73 2PZ -0.00259 0.00497 0.01014 -0.00087 0.18362 74 3S -0.00441 0.00876 0.08460 -0.17045 -0.00588 75 3PX 0.02531 -0.04521 0.00200 0.07958 -0.00569 76 3PY -0.02465 0.05312 0.08852 -0.12812 0.01183 77 3PZ -0.00420 0.00784 0.00989 -0.00490 0.12122 78 4XX -0.00072 -0.00022 -0.01028 -0.00265 -0.00092 79 4YY -0.00456 0.00709 0.00602 0.00667 -0.00076 80 4ZZ 0.00168 -0.00344 -0.00392 0.00442 0.00150 81 4XY 0.00521 -0.00976 0.00147 0.00828 -0.00026 82 4XZ 0.00042 -0.00082 -0.00062 0.00109 -0.00693 83 4YZ -0.00065 0.00138 0.00134 -0.00225 0.00714 84 10 H 1S 0.01215 -0.02708 -0.01403 0.05023 0.00298 85 2S 0.00973 -0.02036 0.01722 0.07285 0.00111 86 11 C 1S -0.00316 0.00576 0.00953 -0.00801 -0.00047 87 2S 0.00592 -0.01378 -0.02496 0.01941 0.00082 88 2PX -0.01482 0.03747 0.04880 -0.04340 -0.00246 89 2PY 0.00715 -0.01995 -0.01980 0.02354 -0.00068 90 2PZ -0.00104 0.00192 0.00323 -0.00309 -0.02732 91 3S -0.00285 0.00402 -0.04529 0.00571 0.00153 92 3PX -0.00327 0.01013 0.03828 -0.01957 -0.00118 93 3PY 0.00763 -0.01424 -0.00504 0.01055 0.00231 94 3PZ 0.00314 -0.00398 0.00806 0.00082 -0.01818 95 4XX 0.00053 -0.00185 -0.00108 0.00212 0.00190 96 4YY -0.00080 0.00179 0.00141 -0.00286 0.00183 97 4ZZ -0.00096 0.00173 0.00027 -0.00155 -0.00351 98 4XY 0.00150 -0.00335 -0.00445 0.00670 -0.00077 99 4XZ 0.00043 -0.00104 -0.00125 0.00098 -0.00698 100 4YZ -0.00029 0.00060 0.00044 -0.00091 0.00216 101 12 H 1S -0.00167 0.00424 0.00287 -0.00496 -0.02971 102 2S -0.00232 0.00489 0.00454 -0.00684 -0.03359 103 13 H 1S -0.00590 0.01632 0.01791 -0.02588 0.01890 104 2S -0.00506 0.01520 0.02955 -0.03635 0.02405 105 14 C 1S -0.00251 0.00509 0.00652 0.00010 -0.00236 106 2S 0.00433 -0.00890 -0.01370 -0.00147 0.00814 107 2PX -0.00560 0.01329 0.01959 0.00167 -0.00550 108 2PY 0.00011 0.00128 -0.00030 -0.02771 -0.00640 109 2PZ 0.00350 -0.00704 -0.00768 -0.00212 0.00108 110 3S 0.00688 -0.01526 -0.02422 0.00638 -0.00366 111 3PX -0.00538 0.01061 0.00392 -0.00052 0.00897 112 3PY 0.00051 0.00003 0.00113 -0.02189 -0.00897 113 3PZ -0.00055 -0.00167 -0.01690 -0.00005 -0.00456 114 4XX -0.00014 -0.00010 -0.00070 0.00081 -0.00020 115 4YY -0.00024 0.00084 0.00069 -0.00007 0.00096 116 4ZZ -0.00021 0.00024 -0.00045 -0.00065 -0.00053 117 4XY 0.00015 -0.00026 -0.00016 0.00230 0.00016 118 4XZ -0.00023 0.00064 0.00105 0.00015 -0.00032 119 4YZ 0.00004 0.00003 0.00004 -0.00065 0.00043 120 15 H 1S -0.00037 0.00036 -0.00097 -0.00126 -0.00105 121 2S -0.00172 0.00210 -0.00425 -0.00282 -0.00964 122 16 H 1S -0.00033 0.00124 0.00303 0.00192 -0.00130 123 2S 0.00107 -0.00163 0.00565 0.00211 -0.00761 6 7 8 9 10 6 3S 0.15426 7 3PX 0.03772 0.01773 8 3PY 0.01503 0.00654 0.06080 9 3PZ 0.00129 -0.00236 0.00431 0.08380 10 4XX -0.00585 0.00171 -0.00014 -0.00050 0.00238 11 4YY -0.00401 -0.00378 -0.00105 0.00004 -0.00175 12 4ZZ -0.00840 -0.00318 -0.00188 0.00043 -0.00028 13 4XY 0.00729 0.00184 -0.01270 -0.00063 0.00010 14 4XZ -0.00014 0.00159 0.00030 -0.00810 0.00004 15 4YZ -0.00140 -0.00070 0.00005 -0.00293 0.00004 16 2 O 1S 0.02247 -0.00023 0.00342 -0.00065 -0.01366 17 2S -0.06377 0.02058 -0.00688 0.00118 0.02535 18 2PX 0.13230 0.03027 0.01820 -0.00001 0.00589 19 2PY -0.04114 -0.00158 0.20003 0.00720 0.00138 20 2PZ 0.00004 -0.01987 0.00067 0.18462 -0.00138 21 3S -0.11640 0.01959 -0.01044 -0.00199 0.02925 22 3PX 0.07102 0.01644 0.01066 -0.00087 0.00268 23 3PY -0.03641 -0.00351 0.13410 0.00486 0.00093 24 3PZ 0.00039 -0.01436 -0.00067 0.11677 -0.00090 25 4XX 0.01288 0.00235 0.00192 0.00039 -0.00005 26 4YY -0.00092 -0.00158 -0.00047 0.00023 -0.00069 27 4ZZ -0.00117 -0.00114 -0.00023 -0.00025 -0.00044 28 4XY 0.00019 0.00046 0.00934 0.00027 -0.00001 29 4XZ -0.00007 -0.00098 0.00024 0.01228 -0.00009 30 4YZ -0.00010 -0.00006 -0.00025 -0.00010 0.00001 31 3 C 1S -0.00316 0.00003 0.01261 0.00012 0.00058 32 2S 0.02502 0.01009 -0.00691 -0.00131 -0.00189 33 2PX -0.07590 0.00278 -0.00087 0.00232 0.01236 34 2PY -0.13892 -0.04857 -0.01435 0.00478 0.00248 35 2PZ 0.00832 0.01149 0.00753 0.00174 -0.00012 36 3S 0.03105 0.00500 -0.07308 -0.00061 -0.00431 37 3PX -0.02541 0.00012 -0.00264 0.00753 0.00431 38 3PY -0.05489 -0.01653 0.01186 0.00040 0.00181 39 3PZ 0.01022 0.00681 -0.00514 -0.00480 -0.00020 40 4XX -0.00122 0.00050 0.00239 -0.00050 0.00053 41 4YY 0.00566 0.00134 0.00077 -0.00057 -0.00045 42 4ZZ -0.00414 -0.00213 -0.00204 0.00097 0.00003 43 4XY 0.00950 0.00269 0.00287 -0.00050 -0.00002 44 4XZ -0.00022 0.00043 -0.00049 -0.00230 0.00027 45 4YZ -0.00115 -0.00053 -0.00040 -0.00369 -0.00011 46 4 H 1S -0.02076 -0.01339 -0.01343 0.00808 -0.00045 47 2S -0.02355 -0.01325 -0.00745 0.01250 0.00025 48 5 C 1S 0.00498 0.00050 -0.00189 0.00075 -0.00157 49 2S -0.01214 0.00089 0.00236 -0.00147 0.00305 50 2PX 0.04356 -0.01142 0.00334 0.00463 -0.00915 51 2PY 0.04238 0.00199 0.02505 -0.00561 -0.00042 52 2PZ 0.01486 -0.00486 -0.01630 -0.00503 -0.00168 53 3S -0.02034 0.00690 0.03026 -0.00506 0.00431 54 3PX 0.03033 -0.00420 -0.01111 0.00642 -0.00489 55 3PY 0.02123 -0.00019 0.01013 -0.00771 0.00024 56 3PZ 0.00565 -0.00333 -0.01371 -0.00503 -0.00135 57 4XX 0.00069 0.00099 0.00003 -0.00013 0.00016 58 4YY 0.00108 -0.00039 0.00107 0.00036 -0.00027 59 4ZZ 0.00027 -0.00085 -0.00144 -0.00026 -0.00006 60 4XY 0.00534 0.00121 0.00126 0.00002 -0.00015 61 4XZ -0.00121 0.00013 -0.00021 -0.00003 0.00023 62 4YZ -0.00083 0.00002 -0.00054 -0.00007 -0.00002 63 6 H 1S -0.03026 -0.01586 -0.01006 -0.00242 -0.00370 64 2S -0.04236 -0.01810 0.00164 -0.00016 -0.00256 65 7 H 1S 0.03671 0.00116 0.01896 -0.00063 -0.00211 66 2S 0.03900 0.00292 0.01374 0.00182 -0.00306 67 8 H 1S 0.00306 -0.00471 -0.01046 -0.00302 -0.00019 68 2S 0.00378 -0.00649 -0.00995 0.00136 -0.00050 69 9 N 1S 0.01345 0.00966 -0.01727 0.00198 0.00146 70 2S -0.03403 -0.02081 0.03404 -0.00474 -0.00251 71 2PX -0.03270 0.01360 -0.00134 -0.00483 0.01620 72 2PY 0.05730 0.03286 0.00879 0.00539 -0.00026 73 2PZ 0.01479 0.01903 0.01126 0.06714 0.00000 74 3S -0.08889 -0.03483 0.10004 -0.00072 -0.00242 75 3PX -0.01472 0.00593 -0.00779 -0.00267 0.00680 76 3PY 0.01221 0.01318 0.01220 0.00614 0.00020 77 3PZ 0.01384 0.01735 0.00967 0.03977 -0.00016 78 4XX -0.00082 -0.00043 -0.00277 -0.00067 0.00047 79 4YY 0.00497 0.00083 0.00047 -0.00017 -0.00051 80 4ZZ 0.00068 0.00070 -0.00178 0.00051 0.00019 81 4XY -0.00589 -0.00250 0.00120 -0.00003 -0.00034 82 4XZ -0.00047 -0.00001 -0.00017 -0.00382 0.00023 83 4YZ 0.00089 0.00065 0.00009 0.00368 0.00005 84 10 H 1S -0.02348 -0.02391 0.00814 0.00100 -0.00617 85 2S 0.00171 -0.00665 -0.01704 0.00123 -0.00335 86 11 C 1S 0.00279 0.00729 0.00362 0.00060 -0.00189 87 2S -0.00352 -0.00569 -0.00440 -0.00127 0.00366 88 2PX 0.03781 -0.00347 -0.00219 0.00437 -0.01041 89 2PY -0.03211 -0.00466 0.01752 -0.00187 0.00199 90 2PZ 0.00563 -0.00770 0.00003 -0.02048 -0.00064 91 3S 0.01941 0.00075 -0.02316 -0.00289 0.00267 92 3PX 0.00720 -0.00363 0.00934 0.00256 -0.00396 93 3PY -0.01291 -0.00216 0.00351 0.00007 0.00054 94 3PZ -0.00149 -0.00301 0.00124 -0.01299 -0.00010 95 4XX -0.00297 0.00009 0.00190 0.00040 0.00062 96 4YY 0.00077 0.00036 -0.00090 0.00127 -0.00039 97 4ZZ 0.00229 -0.00072 -0.00076 -0.00159 -0.00034 98 4XY -0.00133 -0.00101 -0.00022 -0.00040 -0.00011 99 4XZ -0.00160 -0.00104 -0.00015 -0.00261 0.00019 100 4YZ 0.00083 0.00057 -0.00054 0.00124 -0.00005 101 12 H 1S 0.01031 -0.00910 -0.00476 -0.01620 -0.00086 102 2S 0.00691 -0.01040 -0.00235 -0.01436 -0.00138 103 13 H 1S 0.02048 0.00444 -0.01035 0.01188 -0.00184 104 2S 0.01298 0.00640 -0.00495 0.01298 -0.00226 105 14 C 1S 0.00667 0.00376 0.00144 -0.00103 -0.00003 106 2S -0.01609 -0.00718 -0.00336 0.00330 -0.00057 107 2PX 0.03198 0.00921 -0.00121 -0.00598 0.00144 108 2PY -0.01378 -0.00141 -0.00898 -0.00158 -0.00005 109 2PZ -0.01507 0.00220 -0.00133 0.00461 -0.00009 110 3S -0.02425 -0.01063 -0.00160 -0.00341 -0.00137 111 3PX 0.01705 0.00747 -0.00015 0.00053 0.00134 112 3PY -0.00742 -0.00275 -0.00844 -0.00305 -0.00019 113 3PZ -0.00854 -0.00137 0.00016 0.00162 0.00005 114 4XX -0.00022 0.00111 -0.00001 -0.00024 0.00050 115 4YY 0.00110 -0.00006 0.00059 0.00073 -0.00023 116 4ZZ 0.00064 -0.00076 -0.00055 -0.00052 -0.00013 117 4XY 0.00049 -0.00036 0.00043 0.00007 -0.00005 118 4XZ 0.00117 0.00020 0.00009 -0.00008 -0.00005 119 4YZ -0.00025 0.00014 -0.00058 0.00039 -0.00003 120 15 H 1S 0.00249 -0.00601 -0.00200 -0.00320 -0.00050 121 2S 0.00503 -0.00738 -0.00245 -0.00474 -0.00055 122 16 H 1S 0.00806 0.00514 -0.00188 -0.00231 0.00186 123 2S 0.00551 0.00680 -0.00127 -0.00390 0.00287 11 12 13 14 15 11 4YY 0.00288 12 4ZZ 0.00100 0.00157 13 4XY -0.00036 0.00033 0.00596 14 4XZ 0.00011 -0.00012 -0.00008 0.00304 15 4YZ 0.00002 -0.00003 -0.00022 -0.00083 0.00128 16 2 O 1S 0.00690 0.00432 -0.00068 0.00045 -0.00011 17 2S -0.01521 -0.00949 0.00124 -0.00117 0.00021 18 2PX -0.02399 -0.01525 0.00457 -0.00160 0.00020 19 2PY -0.00199 -0.00147 -0.05527 0.00063 0.00144 20 2PZ -0.00009 0.00239 0.00051 -0.03876 0.00452 21 3S -0.01223 -0.00638 -0.00091 0.00055 0.00030 22 3PX -0.01276 -0.00765 0.00197 -0.00060 0.00025 23 3PY -0.00097 -0.00081 -0.03923 0.00044 0.00108 24 3PZ -0.00018 0.00162 0.00064 -0.02723 0.00419 25 4XX -0.00142 -0.00121 0.00020 -0.00019 -0.00001 26 4YY 0.00070 0.00049 0.00003 -0.00006 -0.00001 27 4ZZ 0.00049 0.00039 -0.00009 0.00002 -0.00002 28 4XY -0.00010 0.00003 -0.00180 -0.00001 0.00004 29 4XZ 0.00002 0.00014 0.00000 -0.00201 0.00002 30 4YZ 0.00000 -0.00001 0.00004 -0.00008 0.00010 31 3 C 1S -0.00450 0.00063 -0.00769 0.00037 0.00061 32 2S 0.00677 -0.00196 0.01388 -0.00032 -0.00116 33 2PX -0.00948 0.00046 -0.00601 0.00001 0.00090 34 2PY 0.00491 0.00260 -0.02063 0.00104 0.00191 35 2PZ 0.00176 -0.00265 0.00258 0.00716 0.01108 36 3S 0.01035 0.00172 0.03568 -0.00378 -0.00028 37 3PX -0.00326 -0.00007 -0.00293 -0.00331 0.00148 38 3PY 0.00036 -0.00088 -0.01557 0.00342 -0.00016 39 3PZ 0.00074 -0.00127 0.00448 0.00452 0.00493 40 4XX -0.00063 -0.00018 -0.00045 0.00021 0.00036 41 4YY 0.00029 -0.00036 0.00001 0.00016 0.00019 42 4ZZ 0.00014 0.00028 -0.00037 -0.00038 -0.00058 43 4XY -0.00059 -0.00037 0.00051 -0.00011 -0.00023 44 4XZ -0.00032 0.00005 0.00005 0.00017 -0.00013 45 4YZ 0.00028 -0.00003 -0.00003 0.00038 0.00061 46 4 H 1S 0.00242 0.00162 -0.00009 -0.00505 -0.00762 47 2S 0.00035 0.00169 -0.00439 -0.00402 -0.00678 48 5 C 1S 0.00068 -0.00003 -0.00003 -0.00055 -0.00040 49 2S -0.00203 -0.00031 0.00063 0.00039 0.00137 50 2PX 0.00501 0.00137 -0.00238 -0.00211 -0.00279 51 2PY 0.00014 -0.00002 -0.00030 -0.00045 -0.00013 52 2PZ 0.00065 0.00108 -0.00087 -0.00025 -0.00118 53 3S -0.00393 -0.00075 -0.00818 0.00793 -0.00215 54 3PX 0.00293 0.00065 0.00373 -0.00330 -0.00083 55 3PY -0.00088 -0.00028 0.00108 -0.00283 0.00206 56 3PZ 0.00140 0.00088 0.00119 -0.00052 -0.00015 57 4XX 0.00007 -0.00014 0.00048 0.00006 0.00023 58 4YY 0.00016 -0.00002 -0.00007 -0.00002 -0.00003 59 4ZZ -0.00009 0.00011 -0.00023 -0.00028 -0.00018 60 4XY -0.00007 -0.00003 0.00059 -0.00004 -0.00012 61 4XZ -0.00013 0.00001 0.00006 -0.00012 -0.00021 62 4YZ 0.00002 -0.00001 0.00008 0.00006 0.00006 63 6 H 1S 0.00868 -0.00053 -0.00148 0.00276 0.00451 64 2S 0.00645 0.00024 -0.00827 -0.00004 0.00545 65 7 H 1S 0.00096 0.00002 0.00105 -0.00027 -0.00046 66 2S 0.00213 0.00026 0.00315 0.00068 -0.00133 67 8 H 1S -0.00037 0.00083 -0.00123 -0.00070 -0.00097 68 2S -0.00046 0.00086 -0.00187 -0.00223 -0.00170 69 9 N 1S -0.00475 0.00264 0.00973 0.00041 -0.00073 70 2S 0.01035 -0.00536 -0.02014 -0.00082 0.00153 71 2PX -0.01670 0.00435 0.00830 -0.00091 0.00022 72 2PY -0.00381 -0.00921 -0.02491 0.00144 0.00019 73 2PZ 0.00047 -0.00083 0.00030 0.02831 -0.02609 74 3S 0.01348 -0.00486 -0.04666 -0.00306 0.00427 75 3PX -0.00616 0.00305 0.00684 -0.00158 0.00051 76 3PY -0.00097 -0.00406 -0.01666 0.00133 -0.00018 77 3PZ 0.00040 -0.00095 -0.00039 0.02486 -0.02096 78 4XX -0.00052 -0.00012 0.00071 -0.00001 0.00004 79 4YY 0.00051 -0.00024 0.00071 -0.00006 -0.00001 80 4ZZ -0.00048 0.00029 0.00083 0.00024 -0.00028 81 4XY 0.00090 0.00060 0.00037 0.00000 -0.00003 82 4XZ -0.00020 0.00003 0.00002 0.00012 0.00028 83 4YZ -0.00015 -0.00009 -0.00020 -0.00010 -0.00021 84 10 H 1S 0.01090 0.00171 0.00483 0.00090 -0.00124 85 2S 0.00534 0.00234 0.01324 0.00016 -0.00101 86 11 C 1S 0.00168 -0.00060 -0.00074 -0.00029 0.00029 87 2S -0.00354 0.00066 0.00150 0.00058 -0.00061 88 2PX 0.00817 -0.00079 -0.00123 -0.00151 0.00116 89 2PY 0.00012 -0.00027 -0.00069 0.00002 -0.00026 90 2PZ 0.00090 0.00016 -0.00025 -0.00081 0.00111 91 3S -0.00509 -0.00002 0.00749 0.00220 -0.00126 92 3PX 0.00434 -0.00024 -0.00391 -0.00145 0.00100 93 3PY 0.00035 0.00035 0.00090 0.00044 -0.00055 94 3PZ 0.00063 0.00027 -0.00048 0.00092 0.00036 95 4XX -0.00022 -0.00004 -0.00037 0.00030 -0.00028 96 4YY 0.00024 -0.00007 0.00003 0.00022 -0.00015 97 4ZZ 0.00016 0.00001 0.00007 -0.00054 0.00043 98 4XY 0.00024 0.00022 0.00083 -0.00010 0.00004 99 4XZ -0.00013 0.00005 -0.00005 -0.00126 0.00108 100 4YZ -0.00001 -0.00001 0.00000 0.00022 -0.00020 101 12 H 1S 0.00042 0.00034 0.00013 -0.00371 0.00313 102 2S 0.00093 0.00036 -0.00096 -0.00754 0.00539 103 13 H 1S 0.00021 -0.00023 -0.00066 0.00224 -0.00177 104 2S 0.00120 -0.00049 -0.00309 0.00423 -0.00296 105 14 C 1S -0.00048 -0.00018 0.00001 -0.00040 0.00009 106 2S 0.00112 0.00020 0.00000 0.00118 -0.00051 107 2PX -0.00133 -0.00018 -0.00026 -0.00047 0.00032 108 2PY -0.00056 -0.00004 -0.00258 -0.00090 0.00166 109 2PZ 0.00087 -0.00034 0.00008 0.00018 0.00020 110 3S 0.00263 0.00033 0.00024 0.00141 0.00101 111 3PX -0.00146 -0.00056 0.00004 0.00245 -0.00171 112 3PY -0.00005 -0.00004 -0.00121 -0.00183 0.00229 113 3PZ 0.00018 -0.00029 -0.00023 -0.00232 0.00132 114 4XX -0.00038 -0.00008 0.00016 -0.00001 0.00006 115 4YY 0.00015 -0.00001 -0.00001 0.00006 -0.00008 116 4ZZ 0.00006 0.00005 -0.00008 -0.00006 -0.00004 117 4XY 0.00004 0.00005 0.00000 -0.00001 -0.00007 118 4XZ 0.00003 0.00000 -0.00001 -0.00010 0.00003 119 4YZ -0.00001 0.00001 -0.00003 0.00005 -0.00004 120 15 H 1S 0.00014 0.00044 -0.00037 -0.00015 -0.00016 121 2S -0.00010 0.00051 -0.00090 -0.00314 0.00098 122 16 H 1S -0.00118 -0.00018 0.00030 -0.00003 0.00034 123 2S -0.00221 -0.00008 0.00048 -0.00164 0.00142 16 17 18 19 20 16 2 O 1S 2.07832 17 2S -0.18019 0.49644 18 2PX 0.04275 -0.08316 0.58590 19 2PY -0.00054 0.00142 -0.00198 0.79870 20 2PZ -0.00072 0.00491 0.00252 -0.00646 0.60548 21 3S -0.24316 0.58842 -0.26341 0.01216 -0.01318 22 3PX 0.03756 -0.06961 0.31917 0.00135 -0.00180 23 3PY -0.00063 0.00196 -0.00672 0.54952 -0.00475 24 3PZ -0.00052 0.00350 0.00467 -0.00706 0.40847 25 4XX -0.01016 -0.01130 0.04268 0.00041 0.00140 26 4YY -0.01157 -0.01105 -0.00442 -0.00079 0.00127 27 4ZZ -0.01304 -0.00787 -0.00445 0.00034 -0.00020 28 4XY 0.00002 -0.00002 -0.00110 0.03436 0.00012 29 4XZ -0.00001 0.00014 -0.00036 -0.00008 0.03498 30 4YZ -0.00006 0.00012 0.00006 -0.00090 0.00072 31 3 C 1S -0.00260 0.00568 0.01233 0.03115 -0.00146 32 2S 0.00540 -0.01255 -0.02236 -0.05166 -0.00145 33 2PX -0.01082 0.02585 0.03777 0.06894 0.00192 34 2PY -0.00434 0.01443 0.04202 0.07724 -0.00636 35 2PZ 0.00078 -0.00499 -0.00647 -0.01775 -0.04282 36 3S 0.00390 -0.01581 -0.08661 -0.31776 0.03727 37 3PX -0.00084 0.00053 0.01466 0.01520 0.04077 38 3PY 0.00333 -0.00249 0.06140 0.10299 -0.03498 39 3PZ 0.00191 -0.00467 0.00162 -0.04715 -0.03742 40 4XX -0.00087 0.00197 0.00738 0.00826 -0.00246 41 4YY -0.00034 0.00030 -0.00333 -0.00238 -0.00187 42 4ZZ -0.00013 0.00076 0.00096 -0.00058 0.00400 43 4XY -0.00030 0.00054 0.00493 0.00174 0.00017 44 4XZ -0.00013 0.00033 0.00032 0.00040 -0.00462 45 4YZ 0.00018 -0.00040 -0.00047 -0.00163 -0.00777 46 4 H 1S 0.00072 0.00123 0.00218 -0.00293 0.04332 47 2S -0.00162 0.00694 0.00572 0.02390 0.04317 48 5 C 1S 0.00084 -0.00249 -0.00495 -0.01142 0.00623 49 2S -0.00163 0.00422 0.01668 0.01313 -0.00441 50 2PX 0.00568 -0.01339 -0.03291 -0.03972 0.01988 51 2PY 0.00074 -0.00054 -0.00383 -0.00183 0.00055 52 2PZ 0.00128 -0.00069 -0.00594 -0.01252 0.00643 53 3S -0.00511 0.01146 0.02101 0.13599 -0.08431 54 3PX 0.00413 -0.00905 -0.01833 -0.07315 0.03609 55 3PY 0.00011 0.00254 0.01655 -0.00794 0.01846 56 3PZ 0.00117 -0.00368 -0.01895 -0.03309 0.00341 57 4XX 0.00004 -0.00009 -0.00015 -0.00140 -0.00047 58 4YY 0.00022 -0.00048 -0.00002 -0.00155 0.00016 59 4ZZ 0.00013 0.00021 0.00156 0.00017 0.00261 60 4XY 0.00016 -0.00058 -0.00231 -0.00378 0.00055 61 4XZ -0.00016 0.00048 0.00075 0.00162 0.00070 62 4YZ 0.00001 -0.00012 -0.00033 -0.00040 -0.00082 63 6 H 1S 0.00297 -0.00676 -0.01345 -0.02233 -0.02369 64 2S -0.00355 0.00666 -0.03135 0.03690 0.00433 65 7 H 1S 0.00168 -0.00411 -0.01136 -0.01636 0.00075 66 2S 0.00153 -0.00554 -0.03149 -0.03905 -0.00391 67 8 H 1S 0.00024 0.00145 0.00249 0.00362 0.00867 68 2S 0.00069 0.00155 0.00903 0.00708 0.02737 69 9 N 1S -0.00236 0.00500 0.01377 -0.03774 -0.00365 70 2S 0.00445 -0.00865 -0.02814 0.07174 0.00597 71 2PX -0.01125 0.02577 0.04193 -0.06965 0.00733 72 2PY 0.00133 -0.00721 -0.03655 0.05770 -0.01184 73 2PZ 0.00059 -0.00295 -0.00953 0.00167 -0.17739 74 3S 0.00336 -0.01083 -0.07408 0.35839 0.03076 75 3PX -0.00711 0.01175 -0.01832 -0.06502 0.01552 76 3PY -0.00556 0.00615 -0.04599 0.06747 -0.00732 77 3PZ 0.00109 -0.00377 -0.00841 0.00723 -0.18392 78 4XX -0.00114 0.00231 0.00970 -0.01054 -0.00099 79 4YY -0.00014 0.00035 -0.00252 -0.00282 0.00030 80 4ZZ -0.00032 0.00099 0.00113 -0.00381 -0.00153 81 4XY 0.00077 -0.00139 -0.00866 0.00296 0.00048 82 4XZ -0.00018 0.00036 0.00017 -0.00063 -0.00522 83 4YZ -0.00005 0.00003 0.00023 0.00025 0.00558 84 10 H 1S 0.00331 -0.00622 -0.02312 0.00986 -0.00445 85 2S -0.00538 0.01007 -0.04613 -0.08849 0.00252 86 11 C 1S 0.00053 -0.00251 -0.00745 0.01218 0.00264 87 2S -0.00176 0.00503 0.01963 -0.02218 -0.00548 88 2PX 0.00546 -0.01349 -0.04511 0.05856 0.01228 89 2PY -0.00110 0.00190 0.00949 -0.00505 0.00117 90 2PZ 0.00064 0.00039 -0.00401 0.00714 0.01075 91 3S 0.00090 -0.00013 0.05166 -0.09807 -0.02395 92 3PX 0.00083 -0.00302 -0.03950 0.05277 0.01436 93 3PY -0.00003 -0.00032 -0.00306 -0.01896 -0.00174 94 3PZ -0.00004 -0.00013 -0.01154 0.01008 -0.01264 95 4XX -0.00001 0.00054 0.00146 -0.00053 -0.00192 96 4YY 0.00025 -0.00057 -0.00105 0.00084 -0.00189 97 4ZZ 0.00027 -0.00013 0.00006 0.00111 0.00418 98 4XY 0.00000 0.00008 0.00133 -0.00285 0.00073 99 4XZ -0.00007 0.00035 0.00114 -0.00059 0.00922 100 4YZ 0.00000 -0.00008 -0.00015 0.00056 -0.00148 101 12 H 1S 0.00077 0.00003 -0.00252 0.00368 0.03163 102 2S 0.00083 0.00038 -0.00342 0.01422 0.06828 103 13 H 1S 0.00094 -0.00279 -0.01078 0.01000 -0.01956 104 2S 0.00062 -0.00286 -0.02378 0.03026 -0.03571 105 14 C 1S -0.00029 0.00043 -0.00142 -0.00068 0.00408 106 2S 0.00043 -0.00090 0.00370 -0.00042 -0.01005 107 2PX -0.00085 0.00300 -0.00361 -0.00232 0.00521 108 2PY -0.00024 0.00005 0.00125 0.00196 0.00728 109 2PZ -0.00024 -0.00142 0.00244 0.00063 -0.00070 110 3S 0.00182 -0.00442 0.00764 0.00398 -0.02002 111 3PX -0.00139 0.00403 0.00601 -0.00384 -0.01871 112 3PY 0.00021 -0.00080 -0.00023 -0.01569 0.01471 113 3PZ -0.00046 0.00157 0.01431 0.00630 0.02098 114 4XX -0.00031 0.00081 0.00187 -0.00097 -0.00004 115 4YY 0.00014 -0.00043 -0.00069 0.00044 -0.00048 116 4ZZ 0.00011 0.00010 0.00014 -0.00009 0.00083 117 4XY 0.00005 -0.00013 -0.00020 -0.00142 0.00012 118 4XZ 0.00000 -0.00001 -0.00058 -0.00013 0.00065 119 4YZ 0.00001 -0.00005 -0.00009 -0.00072 -0.00043 120 15 H 1S 0.00050 0.00045 -0.00098 0.00046 0.00126 121 2S 0.00038 0.00160 0.00381 0.00551 0.02951 122 16 H 1S -0.00112 0.00281 0.00355 -0.00320 0.00053 123 2S -0.00174 0.00388 0.00253 -0.00295 0.01362 21 22 23 24 25 21 3S 0.75383 22 3PX -0.16825 0.17619 23 3PY 0.01111 -0.00189 0.37981 24 3PZ -0.01033 0.00029 -0.00511 0.27780 25 4XX -0.02541 0.02330 -0.00017 0.00116 0.00339 26 4YY -0.01158 -0.00202 -0.00049 0.00088 -0.00009 27 4ZZ -0.00762 -0.00208 0.00033 -0.00010 -0.00014 28 4XY 0.00048 -0.00061 0.02313 0.00002 -0.00005 29 4XZ -0.00065 -0.00036 -0.00008 0.02313 0.00004 30 4YZ 0.00012 0.00004 -0.00061 0.00057 0.00000 31 3 C 1S 0.00653 0.00738 0.02350 -0.00150 0.00041 32 2S -0.00780 -0.01187 -0.04192 -0.00040 -0.00102 33 2PX 0.05020 0.03153 0.05866 0.00014 -0.00033 34 2PY -0.00178 0.02100 0.06736 -0.00609 0.00101 35 2PZ 0.00764 -0.00027 -0.01580 -0.03531 -0.00085 36 3S -0.00059 -0.04834 -0.22731 0.02870 -0.00574 37 3PX 0.00839 0.01312 0.01532 0.02857 0.00020 38 3PY -0.01886 0.03394 0.07781 -0.02658 0.00365 39 3PZ -0.00096 0.00224 -0.03476 -0.02814 -0.00008 40 4XX 0.00115 0.00422 0.00574 -0.00176 0.00041 41 4YY 0.00083 -0.00205 -0.00206 -0.00130 -0.00006 42 4ZZ -0.00060 0.00015 0.00016 0.00288 0.00004 43 4XY -0.00114 0.00245 0.00035 0.00032 0.00049 44 4XZ 0.00079 0.00036 0.00050 -0.00286 -0.00002 45 4YZ -0.00041 -0.00029 -0.00116 -0.00492 -0.00006 46 4 H 1S -0.00926 -0.00165 0.00078 0.03223 0.00035 47 2S -0.00258 0.00034 0.02063 0.03051 0.00048 48 5 C 1S -0.00161 -0.00287 -0.00857 0.00447 -0.00015 49 2S 0.00611 0.01095 0.01081 -0.00320 0.00041 50 2PX -0.03288 -0.02714 -0.03240 0.01468 -0.00020 51 2PY -0.01055 -0.00557 -0.00690 0.00186 0.00025 52 2PZ -0.01408 -0.00834 -0.00717 0.00624 0.00033 53 3S 0.01998 0.01424 0.09689 -0.06291 0.00040 54 3PX -0.01943 -0.01454 -0.05353 0.02611 -0.00011 55 3PY -0.00821 0.00703 -0.00859 0.01623 0.00136 56 3PZ -0.00583 -0.01235 -0.02232 0.00394 -0.00094 57 4XX 0.00086 0.00026 -0.00117 -0.00037 -0.00004 58 4YY -0.00112 -0.00022 -0.00142 0.00005 0.00004 59 4ZZ -0.00158 0.00040 0.00044 0.00211 0.00017 60 4XY -0.00041 -0.00140 -0.00326 0.00041 -0.00008 61 4XZ 0.00081 0.00058 0.00129 0.00057 0.00001 62 4YZ 0.00024 -0.00009 -0.00020 -0.00060 -0.00003 63 6 H 1S -0.01187 -0.01008 -0.01540 -0.01779 -0.00083 64 2S 0.01066 -0.01925 0.02791 0.00277 -0.00225 65 7 H 1S -0.01079 -0.00939 -0.01673 0.00083 -0.00016 66 2S -0.00612 -0.02017 -0.03323 -0.00346 -0.00144 67 8 H 1S -0.00830 -0.00181 0.00476 0.00748 0.00048 68 2S -0.01236 0.00112 0.00719 0.02068 0.00112 69 9 N 1S 0.00405 0.00667 -0.02643 -0.00314 -0.00007 70 2S -0.00547 -0.01348 0.05061 0.00548 -0.00024 71 2PX 0.04888 0.03410 -0.06124 0.00660 -0.00091 72 2PY 0.02637 -0.01126 0.04995 -0.01148 -0.00024 73 2PZ 0.00606 -0.00623 -0.00051 -0.15357 -0.00070 74 3S 0.01037 -0.03565 0.25245 0.02269 -0.00345 75 3PX 0.03283 -0.00445 -0.05163 0.01221 -0.00303 76 3PY 0.03352 -0.02059 0.05259 -0.00794 -0.00226 77 3PZ 0.00505 -0.00507 0.00400 -0.15078 -0.00062 78 4XX -0.00029 0.00513 -0.00730 -0.00050 0.00058 79 4YY 0.00006 -0.00181 -0.00235 0.00029 -0.00001 80 4ZZ 0.00087 0.00047 -0.00264 -0.00129 -0.00002 81 4XY -0.00005 -0.00491 0.00173 0.00037 -0.00068 82 4XZ 0.00064 0.00023 -0.00054 -0.00292 -0.00004 83 4YZ 0.00040 0.00025 0.00026 0.00319 0.00003 84 10 H 1S -0.02266 -0.01984 0.00516 -0.00325 -0.00096 85 2S 0.01237 -0.03007 -0.06415 0.00173 -0.00320 86 11 C 1S 0.00540 -0.00297 0.00953 0.00170 -0.00054 87 2S -0.00157 0.01077 -0.01820 -0.00368 0.00076 88 2PX -0.02390 -0.03286 0.04850 0.00843 -0.00099 89 2PY 0.00732 0.00784 -0.00838 0.00144 -0.00024 90 2PZ -0.01004 -0.00550 0.00590 0.01305 0.00020 91 3S -0.01816 0.02694 -0.07002 -0.01709 0.00316 92 3PX 0.00057 -0.02399 0.03916 0.01016 -0.00189 93 3PY 0.00308 -0.00081 -0.01525 -0.00137 -0.00064 94 3PZ -0.00016 -0.00710 0.00745 -0.00641 -0.00071 95 4XX 0.00169 0.00143 -0.00104 -0.00160 -0.00001 96 4YY -0.00043 -0.00071 0.00102 -0.00174 -0.00001 97 4ZZ -0.00196 -0.00055 0.00114 0.00360 0.00011 98 4XY -0.00119 0.00040 -0.00229 0.00070 0.00004 99 4XZ 0.00000 0.00078 -0.00052 0.00771 0.00005 100 4YZ 0.00023 -0.00004 0.00055 -0.00145 0.00000 101 12 H 1S -0.01245 -0.00500 0.00394 0.02812 0.00038 102 2S -0.01209 -0.00540 0.01164 0.05550 0.00044 103 13 H 1S -0.00291 -0.00727 0.01045 -0.01783 -0.00017 104 2S 0.00443 -0.01340 0.02521 -0.03056 -0.00109 105 14 C 1S 0.00325 -0.00004 -0.00074 0.00332 -0.00003 106 2S -0.00424 0.00138 0.00043 -0.00829 0.00017 107 2PX 0.00375 -0.00139 -0.00189 0.00507 0.00006 108 2PY 0.00379 0.00224 0.00410 0.00580 0.00010 109 2PZ 0.00789 0.00458 0.00042 -0.00180 -0.00039 110 3S -0.01050 0.00322 0.00300 -0.01402 0.00041 111 3PX 0.00465 0.00377 -0.00305 -0.01461 0.00046 112 3PY 0.00016 0.00059 -0.00951 0.01189 0.00002 113 3PZ 0.00046 0.00870 0.00436 0.01564 0.00078 114 4XX 0.00189 0.00157 -0.00080 0.00000 0.00004 115 4YY -0.00066 -0.00055 0.00024 -0.00054 -0.00002 116 4ZZ -0.00132 -0.00039 0.00008 0.00077 0.00008 117 4XY -0.00058 -0.00027 -0.00131 0.00009 0.00000 118 4XZ 0.00000 -0.00035 -0.00012 0.00052 -0.00002 119 4YZ 0.00017 0.00000 -0.00041 -0.00042 -0.00001 120 15 H 1S -0.00868 -0.00354 0.00101 0.00192 0.00035 121 2S -0.01098 -0.00150 0.00479 0.02383 0.00081 122 16 H 1S 0.00614 0.00387 -0.00238 0.00076 0.00006 123 2S 0.01104 0.00461 -0.00227 0.01107 -0.00022 26 27 28 29 30 26 4YY 0.00048 27 4ZZ 0.00038 0.00033 28 4XY -0.00001 0.00002 0.00169 29 4XZ 0.00007 -0.00001 0.00001 0.00212 30 4YZ 0.00000 0.00000 -0.00004 0.00002 0.00001 31 3 C 1S -0.00051 -0.00058 0.00009 -0.00009 -0.00006 32 2S 0.00051 0.00013 -0.00017 -0.00006 0.00004 33 2PX -0.00227 -0.00032 -0.00074 0.00030 0.00009 34 2PY 0.00090 0.00050 -0.00267 -0.00002 0.00020 35 2PZ -0.00067 -0.00118 -0.00005 -0.00116 0.00105 36 3S 0.00194 0.00081 -0.00997 0.00167 0.00042 37 3PX -0.00069 0.00003 -0.00115 0.00212 0.00017 38 3PY -0.00025 -0.00017 0.00102 -0.00145 -0.00007 39 3PZ -0.00028 -0.00057 -0.00149 -0.00154 0.00051 40 4XX -0.00017 -0.00012 0.00030 -0.00012 0.00002 41 4YY -0.00003 -0.00005 0.00001 -0.00011 0.00002 42 4ZZ 0.00010 0.00010 -0.00019 0.00020 -0.00005 43 4XY -0.00013 -0.00008 0.00034 -0.00003 -0.00003 44 4XZ -0.00004 0.00004 -0.00001 -0.00032 -0.00002 45 4YZ 0.00003 -0.00001 -0.00009 -0.00051 0.00005 46 4 H 1S 0.00091 0.00094 -0.00093 0.00194 -0.00064 47 2S 0.00062 0.00079 -0.00019 0.00223 -0.00061 48 5 C 1S -0.00003 -0.00024 -0.00020 0.00027 -0.00004 49 2S -0.00060 -0.00021 -0.00002 -0.00028 0.00011 50 2PX 0.00172 0.00040 -0.00031 0.00082 -0.00028 51 2PY 0.00049 0.00056 0.00024 0.00003 -0.00003 52 2PZ 0.00111 0.00104 -0.00011 0.00002 -0.00024 53 3S -0.00129 -0.00040 0.00485 -0.00378 -0.00038 54 3PX 0.00097 0.00019 -0.00215 0.00170 -0.00002 55 3PY 0.00008 0.00005 0.00003 0.00043 0.00016 56 3PZ 0.00077 0.00066 -0.00117 -0.00011 -0.00005 57 4XX -0.00005 -0.00003 -0.00002 -0.00001 0.00003 58 4YY 0.00002 -0.00004 -0.00003 0.00002 0.00000 59 4ZZ 0.00008 0.00009 -0.00002 0.00008 -0.00002 60 4XY 0.00001 0.00001 0.00002 0.00003 -0.00001 61 4XZ -0.00003 0.00001 0.00003 0.00002 -0.00002 62 4YZ -0.00001 -0.00002 0.00000 -0.00004 0.00001 63 6 H 1S 0.00108 -0.00002 -0.00166 -0.00097 0.00049 64 2S 0.00077 0.00004 0.00030 0.00022 0.00048 65 7 H 1S 0.00039 0.00011 0.00005 0.00009 -0.00004 66 2S 0.00058 0.00018 -0.00046 0.00007 -0.00008 67 8 H 1S 0.00062 0.00072 0.00012 0.00016 -0.00019 68 2S 0.00071 0.00077 0.00020 0.00117 -0.00022 69 9 N 1S -0.00025 -0.00028 -0.00013 -0.00011 -0.00005 70 2S 0.00032 0.00049 0.00020 0.00010 0.00010 71 2PX -0.00177 -0.00051 -0.00080 0.00031 0.00013 72 2PY -0.00256 -0.00087 -0.00330 -0.00035 0.00005 73 2PZ -0.00043 -0.00007 -0.00012 -0.00304 -0.00200 74 3S 0.00067 0.00127 0.01060 0.00131 0.00000 75 3PX -0.00039 0.00014 -0.00130 0.00066 0.00012 76 3PY -0.00123 -0.00029 -0.00038 -0.00002 -0.00003 77 3PZ -0.00047 -0.00006 0.00005 -0.00497 -0.00167 78 4XX -0.00011 -0.00011 -0.00052 -0.00008 0.00002 79 4YY 0.00002 -0.00003 0.00009 0.00000 0.00000 80 4ZZ -0.00001 -0.00001 -0.00006 -0.00003 -0.00002 81 4XY 0.00025 0.00015 0.00034 0.00003 -0.00001 82 4XZ -0.00001 0.00002 -0.00002 -0.00042 0.00003 83 4YZ -0.00004 -0.00004 -0.00005 0.00044 -0.00001 84 10 H 1S 0.00197 0.00079 0.00214 -0.00006 -0.00016 85 2S 0.00111 0.00033 -0.00152 0.00024 -0.00002 86 11 C 1S -0.00048 -0.00044 0.00049 0.00009 -0.00001 87 2S -0.00005 -0.00004 -0.00090 -0.00022 0.00001 88 2PX 0.00129 0.00033 0.00211 0.00047 -0.00005 89 2PY -0.00034 -0.00046 0.00021 0.00005 -0.00004 90 2PZ 0.00078 0.00080 0.00034 -0.00035 0.00033 91 3S -0.00030 -0.00047 -0.00424 -0.00111 0.00005 92 3PX 0.00059 0.00030 0.00194 0.00065 0.00000 93 3PY 0.00002 -0.00008 -0.00057 0.00000 -0.00004 94 3PZ 0.00036 0.00044 0.00047 -0.00107 0.00012 95 4XX -0.00007 0.00000 -0.00002 -0.00003 -0.00002 96 4YY -0.00001 -0.00005 0.00000 -0.00004 -0.00002 97 4ZZ 0.00009 0.00006 0.00004 0.00009 0.00004 98 4XY 0.00008 0.00001 0.00006 0.00001 0.00000 99 4XZ 0.00001 0.00001 -0.00001 0.00022 0.00009 100 4YZ -0.00003 -0.00002 0.00000 -0.00001 -0.00002 101 12 H 1S 0.00079 0.00064 0.00009 0.00056 0.00041 102 2S 0.00084 0.00066 0.00058 0.00210 0.00055 103 13 H 1S 0.00001 -0.00005 -0.00018 -0.00035 -0.00022 104 2S -0.00010 -0.00004 0.00048 -0.00093 -0.00034 105 14 C 1S -0.00026 -0.00008 -0.00006 0.00012 0.00001 106 2S 0.00018 -0.00016 0.00006 -0.00023 -0.00005 107 2PX -0.00002 0.00053 -0.00011 0.00014 0.00006 108 2PY -0.00027 -0.00021 -0.00048 0.00006 0.00025 109 2PZ -0.00064 -0.00090 -0.00004 -0.00006 0.00001 110 3S 0.00039 -0.00016 0.00048 -0.00100 0.00006 111 3PX -0.00031 0.00006 -0.00025 -0.00059 -0.00012 112 3PY -0.00004 -0.00011 -0.00113 0.00036 0.00028 113 3PZ -0.00032 -0.00051 0.00026 0.00077 0.00010 114 4XX -0.00011 -0.00004 -0.00005 -0.00001 0.00001 115 4YY 0.00001 -0.00003 0.00002 0.00000 -0.00001 116 4ZZ 0.00009 0.00008 0.00000 0.00002 0.00000 117 4XY 0.00004 0.00001 -0.00001 0.00001 -0.00001 118 4XZ 0.00001 0.00001 0.00000 0.00002 0.00000 119 4YZ -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 120 15 H 1S 0.00064 0.00064 0.00009 0.00005 0.00000 121 2S 0.00072 0.00073 0.00026 0.00107 0.00009 122 16 H 1S -0.00028 0.00004 -0.00016 0.00002 0.00005 123 2S -0.00047 0.00003 -0.00023 0.00045 0.00014 31 32 33 34 35 31 3 C 1S 2.05177 32 2S -0.05324 0.30356 33 2PX 0.00270 0.00101 0.39631 34 2PY -0.00212 0.00566 -0.00874 0.39470 35 2PZ -0.00005 0.00295 -0.00867 0.00286 0.40590 36 3S -0.20451 0.30692 -0.05455 -0.06844 0.00654 37 3PX -0.00148 0.00472 0.16268 -0.00089 -0.01156 38 3PY 0.00692 -0.00173 0.01149 0.20258 0.00647 39 3PZ -0.00221 0.00503 -0.01270 -0.00759 0.19490 40 4XX -0.01551 -0.00526 0.01061 -0.00030 0.00974 41 4YY -0.01679 -0.00319 -0.01191 -0.00560 0.00742 42 4ZZ -0.01823 0.00028 -0.00231 0.01091 -0.01961 43 4XY 0.00140 -0.00294 -0.00082 -0.01695 -0.00500 44 4XZ 0.00069 -0.00155 0.00908 -0.00506 -0.00588 45 4YZ -0.00032 0.00088 -0.00517 0.00599 0.01211 46 4 H 1S -0.05235 0.10024 -0.00771 0.07376 -0.25512 47 2S -0.00435 0.01870 -0.00417 0.06424 -0.21471 48 5 C 1S 0.01027 -0.01930 -0.06179 0.00533 -0.01818 49 2S -0.01934 0.03198 0.12239 -0.01073 0.03772 50 2PX 0.06132 -0.12691 -0.29300 0.01857 -0.08950 51 2PY -0.00170 0.00616 0.01743 0.00844 0.00780 52 2PZ 0.01923 -0.04001 -0.08904 0.00513 -0.02091 53 3S 0.01124 -0.00539 0.15443 -0.00578 0.03806 54 3PX 0.01109 -0.03538 -0.14515 -0.00653 -0.04701 55 3PY -0.00002 0.00070 0.00460 -0.00162 0.00558 56 3PZ 0.00425 -0.01158 -0.04909 -0.00099 -0.01053 57 4XX -0.00610 0.01079 0.00624 -0.00069 0.00713 58 4YY 0.00202 -0.00479 -0.00872 0.00116 -0.00062 59 4ZZ 0.00171 -0.00408 -0.00495 0.00154 -0.00853 60 4XY 0.00077 -0.00136 -0.00087 -0.01061 -0.00031 61 4XZ -0.00269 0.00494 0.00770 -0.00066 -0.00737 62 4YZ 0.00019 -0.00044 -0.00130 -0.00130 0.00166 63 6 H 1S -0.05410 0.10506 -0.13376 0.18208 0.14470 64 2S -0.00579 0.02113 -0.10162 0.15752 0.11300 65 7 H 1S 0.00817 -0.01854 -0.03141 -0.01531 0.00116 66 2S 0.00861 -0.01806 -0.06213 -0.03284 0.00371 67 8 H 1S 0.00826 -0.02086 -0.02097 0.00252 -0.02831 68 2S 0.01079 -0.02352 -0.03781 0.01190 -0.06076 69 9 N 1S -0.00509 0.01017 -0.00801 -0.02209 0.00118 70 2S 0.01038 -0.02168 0.01448 0.05129 -0.00337 71 2PX -0.00537 0.01126 -0.00494 -0.02251 0.00194 72 2PY 0.01900 -0.03880 0.02282 0.07745 -0.00775 73 2PZ 0.00085 0.00332 -0.00591 -0.00007 -0.03120 74 3S 0.03033 -0.05309 0.07081 0.14432 -0.00923 75 3PX -0.00843 0.01308 -0.00305 -0.03875 -0.00101 76 3PY 0.01441 -0.02732 0.01558 0.05827 -0.00207 77 3PZ 0.00102 0.00221 -0.00463 0.00088 -0.03070 78 4XX 0.00038 -0.00063 0.00041 0.00390 -0.00051 79 4YY -0.00181 0.00330 -0.00365 -0.01122 0.00114 80 4ZZ -0.00053 0.00051 -0.00146 -0.00008 -0.00092 81 4XY -0.00061 0.00114 -0.00093 -0.00252 0.00007 82 4XZ -0.00006 0.00008 0.00017 -0.00008 0.00068 83 4YZ 0.00019 -0.00039 0.00041 0.00121 0.00135 84 10 H 1S -0.00703 0.01366 -0.01252 -0.03646 0.00201 85 2S -0.01155 0.02233 -0.03009 -0.07390 0.00823 86 11 C 1S -0.00100 0.00247 0.00481 -0.00346 0.00101 87 2S 0.00236 -0.00332 -0.00812 0.00792 -0.00386 88 2PX 0.00012 -0.00006 -0.00034 -0.00911 0.00024 89 2PY 0.00413 -0.00821 -0.01764 0.01008 -0.00516 90 2PZ -0.00090 0.00265 0.00614 -0.00299 0.00412 91 3S 0.00166 -0.00558 -0.03329 0.01614 0.00744 92 3PX 0.00081 -0.00068 0.00935 -0.00144 -0.00184 93 3PY 0.00144 -0.00529 -0.01502 0.00575 -0.00145 94 3PZ -0.00103 0.00224 0.01073 -0.00627 0.00694 95 4XX -0.00012 0.00064 0.00165 0.00083 -0.00046 96 4YY 0.00007 -0.00036 -0.00117 -0.00008 -0.00005 97 4ZZ 0.00008 -0.00008 -0.00005 -0.00016 0.00035 98 4XY -0.00047 0.00115 -0.00143 -0.00250 0.00024 99 4XZ -0.00005 -0.00016 0.00013 0.00027 0.00128 100 4YZ -0.00013 0.00038 0.00053 -0.00003 -0.00031 101 12 H 1S 0.00045 -0.00047 0.00127 -0.00099 0.00477 102 2S 0.00109 -0.00279 -0.00028 0.00031 0.00273 103 13 H 1S 0.00043 -0.00077 0.00241 0.00252 -0.00245 104 2S 0.00153 -0.00365 0.00488 0.00695 -0.00248 105 14 C 1S -0.00249 0.00466 0.01068 -0.00474 -0.00303 106 2S 0.00444 -0.01243 -0.02698 0.01172 0.00511 107 2PX -0.00918 0.02217 0.03822 -0.00767 0.00275 108 2PY 0.00675 -0.01792 -0.02886 0.01839 0.00713 109 2PZ -0.00208 0.00337 -0.00546 0.00701 -0.01061 110 3S 0.00603 -0.00860 -0.04328 0.02266 0.02952 111 3PX -0.00669 0.01066 0.02011 -0.00291 0.00531 112 3PY 0.00469 -0.01058 -0.03160 0.02428 0.01299 113 3PZ -0.00225 0.00300 -0.00656 0.01028 -0.01382 114 4XX -0.00184 0.00374 0.00882 -0.00234 0.00089 115 4YY 0.00014 -0.00082 -0.00181 0.00036 -0.00044 116 4ZZ 0.00068 -0.00190 -0.00413 0.00120 -0.00075 117 4XY 0.00097 -0.00197 -0.00671 0.00119 -0.00109 118 4XZ -0.00012 0.00036 -0.00016 -0.00013 -0.00096 119 4YZ 0.00043 -0.00104 -0.00226 0.00043 -0.00030 120 15 H 1S 0.00478 -0.01078 -0.01732 0.00325 0.00399 121 2S 0.00420 -0.01028 -0.01796 0.00530 -0.01615 122 16 H 1S -0.00817 0.01781 0.03595 -0.00520 0.00446 123 2S -0.00957 0.02333 0.06162 -0.01449 0.00230 36 37 38 39 40 36 3S 0.44200 37 3PX -0.01067 0.07451 38 3PY -0.07187 0.00344 0.11820 39 3PZ 0.02075 -0.00908 -0.00360 0.09675 40 4XX -0.00840 0.00342 0.00120 0.00414 0.00116 41 4YY -0.00006 -0.00464 -0.00276 0.00384 0.00000 42 4ZZ 0.00081 -0.00048 0.00473 -0.00951 -0.00056 43 4XY -0.00212 -0.00002 -0.00779 -0.00203 0.00003 44 4XZ -0.00226 0.00333 -0.00232 -0.00285 0.00008 45 4YZ 0.00114 -0.00231 0.00272 0.00604 0.00019 46 4 H 1S 0.09208 0.00405 0.03144 -0.12295 -0.00856 47 2S 0.00120 0.00236 0.02978 -0.10539 -0.00654 48 5 C 1S 0.01383 -0.01188 -0.00062 -0.00302 -0.00597 49 2S -0.00666 0.03453 -0.00107 0.01030 0.01035 50 2PX -0.09497 -0.12243 -0.00112 -0.03939 -0.00426 51 2PY -0.00496 0.02206 0.00472 0.00674 0.00189 52 2PZ -0.03748 -0.04226 -0.00626 -0.01213 -0.00686 53 3S -0.09453 0.03547 0.02066 0.00626 0.01203 54 3PX 0.00212 -0.05677 -0.01460 -0.01868 -0.00310 55 3PY 0.00157 0.01106 -0.00433 0.00403 0.00121 56 3PZ 0.00091 -0.02125 -0.00831 -0.00489 -0.00372 57 4XX 0.01205 0.00355 0.00001 0.00383 0.00005 58 4YY -0.00384 -0.00357 0.00061 -0.00024 0.00010 59 4ZZ -0.00488 -0.00230 -0.00016 -0.00426 -0.00053 60 4XY 0.00000 -0.00028 -0.00567 0.00007 0.00015 61 4XZ 0.00395 0.00329 -0.00011 -0.00375 -0.00016 62 4YZ 0.00010 -0.00091 -0.00086 0.00087 -0.00002 63 6 H 1S 0.09879 -0.05479 0.08695 0.06973 -0.00168 64 2S 0.00087 -0.04063 0.07597 0.05002 -0.00014 65 7 H 1S -0.02300 -0.01135 -0.00797 0.00127 0.00451 66 2S -0.00333 -0.02228 -0.01904 0.00505 0.00144 67 8 H 1S -0.03579 -0.01806 -0.00398 -0.01800 -0.00161 68 2S -0.03315 -0.01861 -0.00084 -0.03163 -0.00421 69 9 N 1S 0.02525 -0.01059 -0.01469 0.00325 0.00010 70 2S -0.05053 0.02075 0.03238 -0.00668 -0.00033 71 2PX 0.03884 0.00108 -0.01313 0.00811 0.00022 72 2PY -0.12134 0.02813 0.07297 -0.01347 -0.00217 73 2PZ -0.04188 -0.03769 0.03823 -0.00706 -0.00187 74 3S -0.17883 0.04868 0.09848 -0.02604 0.00241 75 3PX 0.04829 0.00343 -0.02653 0.00470 -0.00090 76 3PY -0.08272 0.01465 0.04844 -0.00835 -0.00076 77 3PZ -0.03850 -0.03228 0.03364 -0.00792 -0.00154 78 4XX 0.00159 0.00000 0.00152 0.00028 0.00007 79 4YY 0.00636 -0.00158 -0.00627 0.00086 -0.00009 80 4ZZ 0.00148 -0.00141 -0.00026 -0.00008 -0.00005 81 4XY 0.00338 -0.00123 -0.00288 -0.00020 -0.00001 82 4XZ 0.00034 0.00024 -0.00020 0.00062 0.00004 83 4YZ -0.00140 0.00034 0.00123 0.00038 -0.00001 84 10 H 1S 0.03995 -0.01332 -0.03188 0.00241 0.00046 85 2S 0.07760 -0.01847 -0.05517 0.00935 -0.00094 86 11 C 1S -0.00479 0.00209 -0.00031 -0.00067 0.00011 87 2S 0.00009 -0.00616 0.00506 0.00021 0.00002 88 2PX -0.01366 -0.00431 -0.00466 -0.00618 -0.00027 89 2PY -0.01278 -0.00943 0.00547 -0.00844 -0.00046 90 2PZ 0.00017 0.00753 -0.00608 0.00521 0.00028 91 3S 0.01208 -0.01845 0.00785 0.00926 0.00013 92 3PX -0.01233 0.00534 0.00066 -0.00518 0.00007 93 3PY -0.00191 -0.00740 0.00156 -0.00257 -0.00062 94 3PZ -0.00019 0.00519 -0.00407 0.00498 0.00036 95 4XX 0.00115 0.00147 0.00110 0.00015 -0.00006 96 4YY -0.00099 -0.00162 0.00042 -0.00038 0.00006 97 4ZZ -0.00021 0.00066 -0.00119 0.00022 0.00000 98 4XY 0.00438 -0.00088 -0.00234 0.00037 0.00001 99 4XZ 0.00200 0.00174 -0.00149 0.00035 0.00011 100 4YZ 0.00050 -0.00022 0.00070 -0.00011 0.00002 101 12 H 1S 0.00093 0.00629 -0.00797 0.00392 0.00022 102 2S -0.00111 0.01024 -0.01223 0.00072 -0.00003 103 13 H 1S -0.00655 -0.00445 0.00721 -0.00039 0.00006 104 2S -0.01935 -0.00570 0.01313 -0.00194 0.00003 105 14 C 1S 0.00590 0.00816 -0.00264 -0.00298 -0.00075 106 2S -0.00720 -0.01616 0.00466 0.00328 0.00101 107 2PX 0.04967 0.03857 0.00132 0.01071 -0.00253 108 2PY -0.02117 -0.01674 0.00808 0.00450 0.00350 109 2PZ 0.02179 -0.00754 0.01583 -0.00988 0.00146 110 3S 0.00048 -0.02278 0.00794 0.01571 0.00088 111 3PX 0.01728 0.01476 0.00514 0.00726 -0.00083 112 3PY -0.00535 -0.01166 0.00893 0.00725 0.00106 113 3PZ 0.01222 -0.00245 0.00850 -0.00948 0.00044 114 4XX 0.00551 0.00472 -0.00030 0.00077 0.00004 115 4YY -0.00184 -0.00154 0.00058 -0.00056 0.00027 116 4ZZ -0.00318 -0.00177 -0.00055 -0.00016 -0.00024 117 4XY -0.00117 -0.00256 0.00031 -0.00045 -0.00030 118 4XZ 0.00144 0.00079 -0.00009 -0.00016 -0.00011 119 4YZ -0.00115 -0.00155 0.00025 -0.00028 0.00006 120 15 H 1S -0.02199 -0.00647 -0.00846 0.00489 -0.00094 121 2S -0.02060 -0.00344 -0.00944 -0.00646 -0.00181 122 16 H 1S 0.04027 0.02743 0.00293 0.00745 -0.00069 123 2S 0.04291 0.03946 -0.00296 0.00498 -0.00030 41 42 43 44 45 41 4YY 0.00093 42 4ZZ -0.00036 0.00162 43 4XY 0.00024 -0.00027 0.00129 44 4XZ -0.00034 0.00023 0.00030 0.00065 45 4YZ 0.00030 -0.00047 -0.00037 -0.00031 0.00072 46 4 H 1S -0.00634 0.01556 -0.00120 0.00233 -0.00664 47 2S -0.00514 0.01347 -0.00056 0.00287 -0.00620 48 5 C 1S 0.00199 0.00146 0.00055 -0.00268 0.00026 49 2S -0.00442 -0.00362 -0.00117 0.00472 -0.00044 50 2PX 0.00805 0.00380 0.00259 -0.00632 0.00109 51 2PY -0.00007 -0.00103 0.01102 0.00074 0.00164 52 2PZ 0.00044 0.00883 0.00114 0.00763 -0.00114 53 3S -0.00516 -0.00398 -0.00069 0.00593 -0.00156 54 3PX 0.00396 0.00202 0.00152 -0.00311 0.00030 55 3PY 0.00008 -0.00088 0.00521 0.00019 0.00133 56 3PZ 0.00056 0.00398 0.00031 0.00329 -0.00022 57 4XX -0.00005 -0.00042 -0.00007 -0.00019 0.00018 58 4YY 0.00036 -0.00021 0.00018 -0.00048 0.00016 59 4ZZ -0.00014 0.00094 0.00001 0.00054 -0.00025 60 4XY 0.00020 -0.00035 0.00090 0.00014 -0.00010 61 4XZ -0.00040 0.00041 0.00005 0.00035 -0.00034 62 4YZ 0.00010 -0.00014 -0.00029 -0.00015 0.00005 63 6 H 1S 0.00335 -0.00107 -0.01079 -0.00803 0.00908 64 2S 0.00311 -0.00118 -0.00919 -0.00657 0.00732 65 7 H 1S 0.00157 -0.00318 0.00700 -0.00133 0.00124 66 2S 0.00307 -0.00307 0.00690 -0.00234 0.00112 67 8 H 1S -0.00161 0.00604 0.00005 0.00682 -0.00166 68 2S -0.00138 0.00780 0.00032 0.00530 -0.00222 69 9 N 1S -0.00115 -0.00030 0.00065 -0.00004 -0.00017 70 2S 0.00196 0.00088 -0.00157 0.00007 0.00050 71 2PX -0.00189 -0.00015 0.00115 0.00026 0.00009 72 2PY 0.00539 0.00087 -0.00247 -0.00043 -0.00006 73 2PZ -0.00112 0.00316 0.00085 -0.00039 -0.00740 74 3S 0.00022 0.00202 -0.00402 -0.00005 0.00076 75 3PX -0.00052 -0.00047 0.00140 0.00055 -0.00028 76 3PY 0.00262 0.00055 -0.00232 -0.00067 0.00006 77 3PZ -0.00081 0.00262 0.00091 0.00023 -0.00553 78 4XX -0.00015 0.00016 -0.00013 -0.00001 0.00008 79 4YY 0.00030 -0.00034 0.00043 0.00002 -0.00008 80 4ZZ -0.00013 0.00013 0.00000 0.00000 -0.00005 81 4XY -0.00016 -0.00005 0.00000 0.00002 0.00000 82 4XZ 0.00002 -0.00007 0.00001 0.00008 0.00021 83 4YZ 0.00004 0.00000 -0.00007 -0.00011 -0.00014 84 10 H 1S -0.00094 -0.00062 0.00119 0.00015 -0.00039 85 2S 0.00053 -0.00181 0.00217 -0.00010 -0.00031 86 11 C 1S -0.00018 -0.00002 -0.00006 0.00016 -0.00007 87 2S 0.00013 0.00028 0.00052 -0.00037 0.00023 88 2PX 0.00133 -0.00078 0.00118 -0.00006 -0.00003 89 2PY 0.00045 -0.00014 0.00104 -0.00026 0.00042 90 2PZ 0.00014 -0.00023 0.00014 0.00015 0.00102 91 3S 0.00097 -0.00026 0.00064 -0.00155 0.00120 92 3PX 0.00062 -0.00058 0.00094 -0.00006 -0.00009 93 3PY 0.00029 0.00025 0.00072 0.00000 0.00024 94 3PZ 0.00002 -0.00061 -0.00013 0.00025 0.00053 95 4XX -0.00011 0.00010 0.00013 0.00009 -0.00010 96 4YY 0.00007 -0.00008 -0.00029 -0.00011 -0.00008 97 4ZZ 0.00003 0.00001 0.00007 0.00002 0.00016 98 4XY -0.00011 -0.00004 0.00017 0.00001 0.00003 99 4XZ 0.00003 -0.00014 -0.00008 -0.00003 0.00030 100 4YZ -0.00003 0.00003 -0.00009 0.00001 -0.00013 101 12 H 1S 0.00043 -0.00027 0.00031 -0.00004 0.00136 102 2S 0.00029 0.00018 0.00021 0.00024 0.00156 103 13 H 1S 0.00025 0.00023 -0.00094 -0.00024 -0.00091 104 2S 0.00025 0.00036 -0.00186 -0.00007 -0.00127 105 14 C 1S -0.00035 0.00024 0.00142 0.00089 -0.00023 106 2S 0.00060 -0.00087 -0.00309 -0.00196 0.00052 107 2PX -0.00100 0.00157 0.00500 0.00264 -0.00069 108 2PY 0.00081 -0.00192 -0.00700 -0.00335 0.00097 109 2PZ 0.00012 -0.00115 -0.00249 -0.00066 -0.00123 110 3S 0.00118 -0.00186 -0.00423 -0.00329 0.00205 111 3PX -0.00051 0.00068 0.00224 0.00138 -0.00068 112 3PY 0.00119 -0.00104 -0.00392 -0.00262 0.00155 113 3PZ -0.00016 0.00009 -0.00131 -0.00054 -0.00043 114 4XX -0.00023 -0.00009 0.00017 0.00023 -0.00014 115 4YY 0.00009 -0.00017 0.00010 -0.00016 0.00001 116 4ZZ 0.00004 0.00034 -0.00002 0.00011 0.00008 117 4XY 0.00018 0.00017 0.00022 -0.00009 0.00007 118 4XZ 0.00002 0.00004 0.00019 -0.00003 0.00000 119 4YZ 0.00001 0.00007 -0.00021 0.00005 -0.00004 120 15 H 1S 0.00023 0.00112 -0.00008 -0.00009 0.00102 121 2S -0.00022 0.00276 0.00055 0.00101 0.00052 122 16 H 1S -0.00098 0.00013 0.00178 0.00130 -0.00067 123 2S -0.00162 -0.00016 0.00220 0.00199 -0.00088 46 47 48 49 50 46 4 H 1S 0.21222 47 2S 0.15922 0.13612 48 5 C 1S 0.00746 0.00888 2.05106 49 2S -0.01886 -0.01975 -0.05297 0.30277 50 2PX 0.01946 0.03468 -0.00152 0.00313 0.38545 51 2PY -0.00901 -0.01339 -0.00223 0.00232 0.00828 52 2PZ 0.02749 0.06077 -0.00210 -0.00064 -0.00262 53 3S -0.03206 -0.01816 -0.18753 0.28258 -0.02081 54 3PX 0.01886 0.01781 0.00243 0.00085 0.17830 55 3PY -0.00817 -0.01073 0.00281 0.00079 0.00541 56 3PZ 0.01469 0.02681 0.00017 0.00044 0.00612 57 4XX -0.00153 -0.00424 -0.01530 -0.00570 -0.01256 58 4YY -0.00177 -0.00187 -0.01686 -0.00233 0.01377 59 4ZZ 0.00600 0.00802 -0.01753 -0.00114 0.00161 60 4XY -0.00256 -0.00216 -0.00173 0.00362 0.00366 61 4XZ 0.00628 0.00449 0.00001 -0.00025 -0.00890 62 4YZ -0.00142 -0.00107 0.00080 -0.00190 -0.00019 63 6 H 1S -0.01924 -0.03999 0.00867 -0.01848 0.03267 64 2S -0.03420 -0.03397 0.00844 -0.01647 0.05369 65 7 H 1S -0.01925 -0.02229 -0.05349 0.10423 0.12881 66 2S -0.02147 -0.02443 -0.00874 0.02619 0.11322 67 8 H 1S 0.02820 0.04947 -0.05257 0.09979 0.01075 68 2S 0.04887 0.06595 -0.00580 0.02023 0.00563 69 9 N 1S -0.00083 -0.00361 -0.00128 0.00269 0.00058 70 2S 0.00327 0.00895 0.00297 -0.00588 0.00115 71 2PX -0.00103 -0.00462 0.00568 -0.00935 -0.00486 72 2PY 0.00637 0.01984 0.00365 -0.00893 0.01475 73 2PZ 0.03286 0.04311 0.00003 -0.01588 0.01306 74 3S 0.00828 0.02396 0.00057 -0.00454 -0.02413 75 3PX -0.00126 -0.00567 0.00468 -0.01006 -0.00586 76 3PY 0.00233 0.01172 0.00128 -0.00401 0.01081 77 3PZ 0.02849 0.03581 -0.00036 -0.01260 0.01104 78 4XX 0.00081 0.00049 0.00011 0.00003 -0.00018 79 4YY -0.00161 -0.00224 -0.00021 0.00050 0.00110 80 4ZZ 0.00100 0.00095 -0.00003 -0.00018 0.00087 81 4XY -0.00020 -0.00070 -0.00008 -0.00039 -0.00102 82 4XZ -0.00082 -0.00095 0.00015 -0.00012 -0.00067 83 4YZ -0.00033 0.00015 -0.00006 0.00008 -0.00003 84 10 H 1S -0.00339 -0.00771 -0.00196 0.00256 -0.00324 85 2S -0.01034 -0.01750 0.00087 -0.00209 0.00847 86 11 C 1S -0.00004 0.00034 -0.00280 0.00475 -0.00221 87 2S 0.00173 0.00023 0.00530 -0.01331 0.00186 88 2PX -0.00353 -0.00474 0.00070 -0.00407 -0.00435 89 2PY 0.00080 -0.00372 0.01151 -0.02815 -0.00633 90 2PZ -0.00457 -0.00375 0.00336 -0.00396 -0.00905 91 3S -0.00525 -0.00837 0.00803 -0.00908 0.03218 92 3PX -0.00157 -0.00305 0.00155 -0.00487 -0.00532 93 3PY 0.00053 -0.00071 0.00774 -0.01396 0.00208 94 3PZ -0.00648 -0.00562 0.00232 -0.00164 -0.01287 95 4XX 0.00084 0.00071 0.00067 -0.00188 -0.00173 96 4YY -0.00006 -0.00011 -0.00193 0.00351 0.00333 97 4ZZ -0.00042 -0.00012 0.00026 -0.00068 -0.00118 98 4XY -0.00027 -0.00094 0.00036 -0.00095 -0.00022 99 4XZ -0.00135 -0.00189 -0.00011 0.00093 0.00015 100 4YZ 0.00050 0.00039 -0.00098 0.00199 0.00119 101 12 H 1S -0.00571 -0.00485 0.00398 -0.00524 -0.00684 102 2S -0.00377 -0.00119 0.00275 -0.00337 -0.00929 103 13 H 1S 0.00314 0.00536 -0.00832 0.01584 0.01389 104 2S 0.00388 0.00819 -0.01049 0.02131 0.01416 105 14 C 1S 0.00320 0.00151 0.01058 -0.01877 -0.02692 106 2S -0.00594 -0.00421 -0.01893 0.03034 0.05704 107 2PX 0.00732 0.00418 0.02840 -0.05551 -0.05129 108 2PY -0.01087 -0.00830 -0.05049 0.10480 0.11637 109 2PZ 0.00547 -0.01221 -0.02716 0.05497 0.05983 110 3S -0.01929 -0.01805 0.00503 0.00235 0.05022 111 3PX 0.00206 0.00221 0.00669 -0.01723 -0.02494 112 3PY -0.00954 -0.00909 -0.00963 0.03107 0.06423 113 3PZ 0.00965 -0.00065 -0.00675 0.01794 0.02866 114 4XX 0.00011 -0.00107 0.00055 -0.00157 -0.00921 115 4YY -0.00049 -0.00106 -0.00372 0.00617 0.00713 116 4ZZ 0.00088 0.00274 0.00091 -0.00243 -0.00033 117 4XY 0.00051 0.00085 0.00346 -0.00668 0.00303 118 4XZ 0.00060 0.00026 0.00183 -0.00325 0.00019 119 4YZ 0.00029 0.00077 -0.00345 0.00633 0.00503 120 15 H 1S -0.00201 0.01206 0.00820 -0.01988 -0.00927 121 2S 0.01276 0.02502 0.01070 -0.02185 -0.01407 122 16 H 1S 0.00256 -0.00364 0.00804 -0.01790 -0.02873 123 2S 0.00287 -0.00485 0.00904 -0.01760 -0.05844 51 52 53 54 55 51 2PY 0.39642 52 2PZ -0.00804 0.40042 53 3S -0.01041 0.00687 0.32825 54 3PX 0.00679 -0.00094 -0.02480 0.09041 55 3PY 0.17468 -0.00830 -0.01786 0.00542 0.08410 56 3PZ -0.00251 0.17891 -0.00456 0.00546 -0.00202 57 4XX 0.00268 -0.00925 -0.00524 -0.00501 0.00110 58 4YY 0.00549 -0.01120 -0.00233 0.00598 0.00296 59 4ZZ -0.00369 0.02461 0.00017 0.00072 -0.00164 60 4XY 0.01638 -0.00051 0.00296 0.00225 0.00724 61 4XZ -0.00035 0.00270 0.00060 -0.00381 -0.00042 62 4YZ -0.01069 -0.00330 -0.00194 -0.00028 -0.00436 63 6 H 1S -0.01478 -0.00580 -0.04239 0.01823 -0.00702 64 2S -0.02872 -0.01049 -0.02913 0.02093 -0.01041 65 7 H 1S 0.22206 -0.07621 0.08420 0.06134 0.09922 66 2S 0.19422 -0.06898 0.01012 0.05499 0.08586 67 8 H 1S -0.02310 0.26546 0.10029 0.00444 -0.01308 68 2S -0.02070 0.23617 0.01958 0.00239 -0.01024 69 9 N 1S -0.00519 -0.00135 0.00366 0.00306 -0.00049 70 2S 0.01071 0.00566 -0.00924 -0.00487 0.00134 71 2PX 0.02056 0.00873 -0.03243 0.00448 0.01342 72 2PY 0.00454 0.00270 0.00452 -0.00131 -0.00987 73 2PZ 0.00170 -0.00200 0.08731 -0.01834 -0.05452 74 3S 0.02627 -0.01048 0.02601 -0.03710 0.00598 75 3PX 0.01553 0.00804 -0.02981 0.00495 0.00936 76 3PY -0.00075 -0.00865 0.01091 -0.00292 -0.00887 77 3PZ 0.00485 0.00110 0.07765 -0.01550 -0.04313 78 4XX 0.00012 -0.00004 -0.00129 0.00039 0.00061 79 4YY -0.00118 -0.00022 -0.00017 0.00138 -0.00040 80 4ZZ -0.00005 0.00140 0.00027 0.00039 -0.00029 81 4XY 0.00092 0.00010 -0.00072 -0.00093 0.00089 82 4XZ 0.00046 0.00020 -0.00175 -0.00049 0.00090 83 4YZ -0.00045 0.00010 0.00086 -0.00002 -0.00087 84 10 H 1S -0.00178 -0.00333 0.00601 -0.00191 0.00025 85 2S 0.00462 -0.00610 -0.01513 0.01148 0.00487 86 11 C 1S -0.01088 0.00201 0.01060 -0.00214 -0.00756 87 2S 0.02772 -0.00387 -0.01500 0.00092 0.01394 88 2PX 0.01846 -0.00453 0.01265 -0.00471 0.01030 89 2PY 0.04900 0.00765 -0.05082 -0.01552 0.03719 90 2PZ 0.00169 -0.01061 -0.04366 -0.01230 0.00937 91 3S 0.05079 -0.02196 -0.01610 0.01861 0.02330 92 3PX 0.02848 -0.01258 0.00281 -0.00442 0.01291 93 3PY 0.03774 0.01646 -0.02376 -0.00353 0.02188 94 3PZ -0.00721 -0.01022 -0.01446 -0.01058 -0.00054 95 4XX 0.00459 0.00173 -0.00197 -0.00091 0.00132 96 4YY -0.01024 -0.00331 0.00596 0.00150 -0.00504 97 4ZZ 0.00257 0.00123 -0.00348 -0.00041 0.00235 98 4XY 0.00171 0.00018 -0.00276 -0.00015 0.00180 99 4XZ -0.00117 -0.00111 -0.00457 0.00100 0.00186 100 4YZ -0.00418 0.00005 0.00517 0.00112 -0.00331 101 12 H 1S 0.01407 -0.00434 -0.03764 -0.00480 0.01676 102 2S 0.01225 0.01598 -0.04491 -0.00359 0.02110 103 13 H 1S -0.03233 -0.00739 0.05248 0.01275 -0.02841 104 2S -0.05812 -0.00306 0.06460 0.00862 -0.04300 105 14 C 1S 0.05249 0.02750 0.00373 -0.00462 0.01222 106 2S -0.10534 -0.05585 0.00597 0.01602 -0.03309 107 2PX 0.11008 0.05788 -0.06672 -0.01768 0.04292 108 2PY -0.20285 -0.11037 0.09151 0.05577 -0.09192 109 2PZ -0.10951 -0.04829 0.06532 0.02956 -0.05539 110 3S -0.11812 -0.07070 -0.02284 0.01264 -0.03655 111 3PX 0.04834 0.03077 -0.01343 -0.01085 0.01456 112 3PY -0.08840 -0.05833 0.01501 0.03215 -0.03694 113 3PZ -0.05436 -0.02316 0.01607 0.01553 -0.02346 114 4XX 0.00100 -0.00111 -0.00183 -0.00386 0.00020 115 4YY 0.00475 -0.00617 0.00776 0.00358 0.00143 116 4ZZ 0.00137 0.01071 -0.00377 -0.00054 0.00120 117 4XY 0.00740 0.00478 -0.00672 0.00134 0.00347 118 4XZ 0.00451 -0.00131 -0.00373 0.00037 0.00202 119 4YZ -0.00681 0.00343 0.00704 0.00259 -0.00354 120 15 H 1S 0.01581 0.03029 -0.03825 -0.00968 0.01714 121 2S 0.02885 0.07093 -0.04189 -0.00799 0.02244 122 16 H 1S 0.01660 0.00299 -0.03167 -0.01235 0.00795 123 2S 0.03343 0.00302 -0.02790 -0.02267 0.01452 56 57 58 59 60 56 3PZ 0.08245 57 4XX -0.00416 0.00131 58 4YY -0.00464 -0.00010 0.00137 59 4ZZ 0.01094 -0.00066 -0.00070 0.00209 60 4XY -0.00002 -0.00021 0.00036 -0.00015 0.00121 61 4XZ 0.00102 0.00015 -0.00039 0.00020 -0.00006 62 4YZ -0.00135 -0.00001 -0.00005 -0.00001 -0.00042 63 6 H 1S 0.00171 0.00386 0.00179 -0.00276 -0.00562 64 2S -0.00259 0.00066 0.00246 -0.00164 -0.00507 65 7 H 1S -0.03043 -0.00275 0.00956 -0.00656 0.01234 66 2S -0.02660 -0.00141 0.00947 -0.00667 0.01093 67 8 H 1S 0.11871 -0.00881 -0.00826 0.01754 0.00024 68 2S 0.10491 -0.00718 -0.00781 0.01700 -0.00079 69 9 N 1S -0.00254 -0.00004 0.00003 -0.00004 0.00045 70 2S 0.00655 0.00004 -0.00016 0.00035 -0.00109 71 2PX 0.00898 0.00204 -0.00062 -0.00018 0.00151 72 2PY 0.00306 -0.00102 0.00059 0.00053 -0.00155 73 2PZ -0.01400 -0.00169 0.00077 -0.00145 0.00133 74 3S -0.00762 0.00063 -0.00066 -0.00054 -0.00421 75 3PX 0.00852 0.00192 -0.00074 -0.00029 0.00129 76 3PY -0.00386 -0.00083 0.00062 -0.00022 -0.00120 77 3PZ -0.00945 -0.00154 0.00071 -0.00111 0.00113 78 4XX 0.00004 -0.00009 0.00017 -0.00002 -0.00005 79 4YY 0.00012 0.00008 -0.00005 -0.00006 0.00026 80 4ZZ 0.00036 -0.00006 -0.00007 0.00015 0.00001 81 4XY 0.00035 -0.00012 0.00029 -0.00016 0.00017 82 4XZ 0.00018 0.00007 -0.00007 0.00003 -0.00002 83 4YZ -0.00012 0.00001 0.00002 -0.00005 -0.00003 84 10 H 1S -0.00229 -0.00036 0.00063 -0.00067 0.00097 85 2S 0.00069 -0.00015 0.00161 -0.00137 0.00276 86 11 C 1S 0.00167 0.00046 -0.00210 0.00061 -0.00074 87 2S -0.00366 -0.00119 0.00414 -0.00181 0.00179 88 2PX -0.00644 -0.00129 0.00334 -0.00176 0.00067 89 2PY 0.01165 -0.00347 0.01049 -0.00404 0.00312 90 2PZ -0.01064 0.00111 -0.00167 0.00102 -0.00035 91 3S -0.01131 -0.00182 0.00583 -0.00307 0.00357 92 3PX -0.00721 0.00018 0.00196 -0.00200 0.00094 93 3PY 0.01123 -0.00184 0.00454 -0.00127 0.00223 94 3PZ -0.00720 0.00088 -0.00106 0.00003 -0.00051 95 4XX 0.00120 0.00034 -0.00016 -0.00004 0.00000 96 4YY -0.00149 -0.00024 0.00020 -0.00019 -0.00034 97 4ZZ 0.00017 0.00000 -0.00027 0.00038 0.00009 98 4XY 0.00035 0.00005 0.00031 -0.00018 0.00002 99 4XZ -0.00005 0.00011 -0.00003 -0.00002 -0.00008 100 4YZ -0.00035 0.00010 -0.00026 -0.00007 -0.00019 101 12 H 1S -0.00623 0.00028 -0.00060 0.00118 0.00047 102 2S 0.00528 -0.00005 -0.00212 0.00347 0.00018 103 13 H 1S -0.00782 0.00014 -0.00238 0.00034 -0.00136 104 2S -0.00576 -0.00020 -0.00309 0.00069 -0.00253 105 14 C 1S 0.00710 0.00039 -0.00351 0.00095 0.00372 106 2S -0.01750 -0.00162 0.00622 -0.00257 -0.00696 107 2PX 0.02488 0.01034 -0.00677 0.00106 -0.00291 108 2PY -0.04999 -0.00162 -0.00289 -0.00114 -0.00746 109 2PZ -0.02336 0.00067 0.00639 -0.01060 -0.00477 110 3S -0.02414 -0.00053 0.00605 -0.00355 -0.00791 111 3PX 0.01234 0.00433 -0.00303 0.00048 -0.00114 112 3PY -0.02509 -0.00047 -0.00028 -0.00120 -0.00367 113 3PZ -0.01108 0.00036 0.00281 -0.00446 -0.00268 114 4XX -0.00051 0.00082 -0.00033 -0.00043 -0.00034 115 4YY -0.00298 -0.00030 0.00060 -0.00056 0.00055 116 4ZZ 0.00483 -0.00042 -0.00056 0.00125 0.00010 117 4XY 0.00235 -0.00021 0.00039 0.00014 0.00034 118 4XZ -0.00046 0.00031 -0.00003 -0.00010 -0.00003 119 4YZ 0.00164 -0.00030 -0.00020 0.00030 -0.00019 120 15 H 1S 0.01709 -0.00217 -0.00261 0.00773 0.00014 121 2S 0.03316 -0.00273 -0.00450 0.00991 0.00119 122 16 H 1S 0.00320 0.00706 -0.00149 -0.00265 -0.00508 123 2S 0.00183 0.00732 -0.00319 -0.00241 -0.00306 61 62 63 64 65 61 4XZ 0.00051 62 4YZ -0.00012 0.00047 63 6 H 1S -0.00385 0.00092 0.21239 64 2S -0.00420 0.00144 0.15320 0.13120 65 7 H 1S -0.00359 -0.00597 -0.00767 -0.00772 0.21494 66 2S -0.00318 -0.00479 -0.00421 -0.00775 0.16979 67 8 H 1S 0.00180 -0.00208 -0.01778 -0.01531 -0.02362 68 2S 0.00207 -0.00113 -0.01974 -0.01502 -0.04831 69 9 N 1S 0.00007 0.00027 -0.00450 -0.01029 0.00060 70 2S -0.00020 -0.00060 0.01182 0.02287 -0.00169 71 2PX -0.00010 -0.00068 -0.00712 -0.01872 0.00474 72 2PY -0.00045 -0.00042 0.01898 0.04107 -0.00203 73 2PZ 0.00035 -0.00018 -0.02010 -0.05564 0.00687 74 3S 0.00046 -0.00154 0.02056 0.05888 -0.00629 75 3PX 0.00014 -0.00060 -0.01331 -0.01935 0.00257 76 3PY -0.00044 -0.00004 0.01540 0.03098 -0.00054 77 3PZ 0.00047 -0.00018 -0.01752 -0.04647 0.00728 78 4XX 0.00004 -0.00002 0.00121 0.00018 0.00013 79 4YY -0.00003 0.00007 -0.00224 -0.00273 0.00050 80 4ZZ -0.00001 0.00001 0.00006 -0.00076 -0.00008 81 4XY 0.00009 0.00000 -0.00065 -0.00081 0.00095 82 4XZ -0.00003 -0.00002 0.00040 0.00050 -0.00022 83 4YZ -0.00001 -0.00001 0.00058 0.00047 -0.00019 84 10 H 1S 0.00029 0.00025 -0.00956 -0.01549 0.00399 85 2S -0.00008 0.00030 -0.01328 -0.02312 0.01388 86 11 C 1S -0.00021 0.00035 -0.00159 0.00021 -0.00859 87 2S 0.00057 -0.00093 0.00228 -0.00231 0.01872 88 2PX 0.00094 -0.00054 -0.00398 0.00390 0.01489 89 2PY 0.00169 -0.00114 0.00209 -0.00107 0.03349 90 2PZ -0.00083 -0.00070 0.00104 0.00580 -0.00561 91 3S -0.00044 -0.00155 0.01795 0.00515 0.04669 92 3PX 0.00064 -0.00105 -0.00495 0.00148 0.01720 93 3PY 0.00076 -0.00119 0.00246 -0.00122 0.02268 94 3PZ -0.00033 0.00008 -0.00165 0.00074 -0.00851 95 4XX 0.00003 -0.00019 -0.00070 -0.00190 0.00060 96 4YY -0.00005 0.00032 0.00079 0.00115 -0.00240 97 4ZZ -0.00007 0.00000 0.00019 0.00120 0.00002 98 4XY 0.00002 -0.00003 -0.00056 -0.00147 0.00112 99 4XZ -0.00003 -0.00004 0.00107 0.00256 -0.00043 100 4YZ 0.00004 -0.00005 -0.00013 -0.00052 -0.00156 101 12 H 1S -0.00056 -0.00049 0.00269 0.00976 0.00205 102 2S -0.00064 -0.00006 0.00237 0.01481 -0.00526 103 13 H 1S -0.00024 0.00075 0.00074 0.00062 -0.01083 104 2S -0.00026 0.00130 0.00160 0.00289 -0.02421 105 14 C 1S 0.00192 -0.00343 -0.00789 -0.00844 0.00822 106 2S -0.00360 0.00626 0.01717 0.01988 -0.01794 107 2PX 0.00034 -0.00469 -0.01875 -0.03481 -0.00133 108 2PY -0.00532 0.00619 0.03126 0.04800 -0.03394 109 2PZ 0.00186 -0.00297 0.00710 0.00249 -0.00337 110 3S -0.00411 0.00704 0.03820 0.03745 -0.03454 111 3PX 0.00020 -0.00217 -0.00847 -0.01947 0.00102 112 3PY -0.00303 0.00288 0.03107 0.03768 -0.01429 113 3PZ 0.00099 -0.00123 0.00556 0.00526 -0.00699 114 4XX 0.00027 -0.00023 -0.00267 -0.00384 -0.00305 115 4YY -0.00004 -0.00028 0.00048 0.00066 0.00876 116 4ZZ -0.00015 0.00025 0.00069 0.00124 -0.00279 117 4XY 0.00001 -0.00019 0.00110 0.00062 0.00252 118 4XZ -0.00005 -0.00008 -0.00044 -0.00070 0.00115 119 4YZ -0.00010 0.00010 0.00071 0.00095 -0.00086 120 15 H 1S -0.00260 0.00447 0.00429 0.01009 -0.01312 121 2S -0.00108 0.00229 -0.00289 0.00536 -0.01597 122 16 H 1S -0.00002 -0.00131 -0.01094 -0.02163 -0.01404 123 2S 0.00131 -0.00235 -0.02194 -0.02917 -0.01371 66 67 68 69 70 66 2S 0.15167 67 8 H 1S -0.04617 0.21424 68 2S -0.05276 0.17148 0.15761 69 9 N 1S 0.00125 0.00010 -0.00034 2.05875 70 2S -0.00350 0.00169 0.00263 -0.11427 0.38477 71 2PX 0.00685 -0.00081 0.00008 0.00370 -0.00115 72 2PY -0.00594 0.00129 0.00425 -0.00157 0.00038 73 2PZ 0.02912 -0.00540 -0.00297 0.00787 -0.01599 74 3S -0.01967 -0.00735 -0.00327 -0.21956 0.47408 75 3PX 0.00676 -0.00113 -0.00089 -0.00171 0.00632 76 3PY -0.00329 -0.00491 -0.00267 -0.00721 0.01362 77 3PZ 0.02448 -0.00283 -0.00317 0.00725 -0.01596 78 4XX 0.00011 -0.00020 -0.00022 -0.01737 0.00052 79 4YY 0.00100 -0.00005 -0.00051 -0.01854 0.00308 80 4ZZ 0.00000 0.00107 0.00133 -0.00874 -0.01702 81 4XY 0.00212 -0.00044 -0.00078 -0.00202 0.00442 82 4XZ -0.00037 0.00009 0.00039 -0.00022 0.00044 83 4YZ -0.00003 -0.00003 -0.00016 0.00100 -0.00215 84 10 H 1S 0.00915 -0.00247 -0.00464 -0.05244 0.10929 85 2S 0.02363 -0.00757 -0.01035 0.00459 -0.01264 86 11 C 1S -0.01088 0.00481 0.00361 0.00890 -0.01744 87 2S 0.02564 -0.01131 -0.00895 -0.01687 0.03090 88 2PX 0.01817 -0.00776 -0.01035 0.05960 -0.13319 89 2PY 0.05843 -0.01653 -0.01932 -0.00780 0.01564 90 2PZ -0.00552 -0.00342 0.01642 0.00703 -0.01652 91 3S 0.05073 -0.02314 -0.02157 0.02108 -0.04801 92 3PX 0.01796 -0.01333 -0.01389 0.00494 -0.01308 93 3PY 0.03384 -0.00030 -0.00277 0.00172 -0.00352 94 3PZ -0.00737 -0.00522 0.00305 0.00044 -0.00143 95 4XX 0.00088 -0.00006 -0.00005 -0.00795 0.01805 96 4YY -0.00260 -0.00064 -0.00214 0.00316 -0.00685 97 4ZZ -0.00068 0.00127 0.00295 0.00294 -0.00648 98 4XY 0.00194 -0.00078 -0.00093 0.00073 -0.00157 99 4XZ -0.00133 -0.00044 -0.00027 -0.00197 0.00435 100 4YZ -0.00223 0.00061 -0.00074 0.00005 -0.00013 101 12 H 1S 0.00000 -0.00106 0.01409 0.00671 -0.01747 102 2S -0.01074 0.01530 0.03051 0.00532 -0.01334 103 13 H 1S -0.01975 0.00356 -0.00387 0.00945 -0.02204 104 2S -0.03186 0.00952 -0.00037 0.00884 -0.01972 105 14 C 1S 0.00920 0.00826 0.01082 -0.00217 0.00492 106 2S -0.01797 -0.02032 -0.02371 0.00541 -0.01244 107 2PX -0.00331 0.00824 0.01857 -0.01145 0.02753 108 2PY -0.06774 -0.01664 -0.02781 -0.00586 0.01583 109 2PZ -0.00323 -0.02968 -0.06964 -0.00062 0.00038 110 3S -0.02691 -0.04025 -0.03604 -0.00089 0.00099 111 3PX 0.00002 0.00890 0.01007 -0.00334 0.00899 112 3PY -0.02649 -0.01939 -0.01961 -0.00316 0.00840 113 3PZ -0.00690 -0.01555 -0.03005 -0.00205 0.00418 114 4XX -0.00250 -0.00248 -0.00279 -0.00164 0.00341 115 4YY 0.00689 -0.00246 -0.00457 0.00051 -0.00136 116 4ZZ -0.00274 0.00782 0.00979 0.00035 -0.00064 117 4XY 0.00429 0.00039 0.00145 -0.00076 0.00144 118 4XZ 0.00125 -0.00216 -0.00114 -0.00014 0.00039 119 4YZ -0.00248 0.00488 0.00260 -0.00010 0.00046 120 15 H 1S -0.01392 0.02850 0.05233 0.00274 -0.00539 121 2S -0.01818 0.05350 0.07509 0.00058 -0.00076 122 16 H 1S -0.01333 -0.01302 -0.01360 -0.00780 0.01790 123 2S -0.01401 -0.01333 -0.01295 -0.00924 0.02079 71 72 73 74 75 71 2PX 0.47991 72 2PY 0.00357 0.48746 73 2PZ -0.01173 0.01129 0.67063 74 3S -0.03995 0.05930 -0.06037 0.70736 75 3PX 0.22861 -0.01248 -0.02261 -0.01938 0.11692 76 3PY 0.00035 0.25779 0.02002 0.06189 -0.00892 77 3PZ -0.01574 0.01792 0.53483 -0.05044 -0.02188 78 4XX 0.00676 -0.00390 -0.00143 -0.00361 0.00254 79 4YY -0.00937 -0.00817 -0.00092 0.00106 -0.00323 80 4ZZ 0.00173 0.00021 0.00606 -0.02062 0.00035 81 4XY -0.00568 -0.01890 0.00074 0.00586 -0.00182 82 4XZ 0.00606 0.00110 -0.00584 0.00046 0.00299 83 4YZ 0.00111 0.00642 0.00609 -0.00206 0.00020 84 10 H 1S -0.15447 -0.24219 0.03048 0.11264 -0.06360 85 2S -0.07044 -0.14744 0.01478 -0.06044 -0.02219 86 11 C 1S -0.06093 0.00146 -0.00812 0.00812 -0.02332 87 2S 0.12524 -0.00556 0.01590 -0.00434 0.05203 88 2PX -0.31898 0.02040 -0.03820 -0.13011 -0.15362 89 2PY 0.03124 0.00396 0.00587 0.02862 0.00997 90 2PZ -0.03858 0.00116 0.00687 -0.01047 -0.01705 91 3S 0.09833 0.02172 0.03553 -0.11983 0.03511 92 3PX -0.11392 0.01236 -0.02709 0.00812 -0.05271 93 3PY 0.01381 0.00205 0.01252 -0.00434 0.00516 94 3PZ -0.01357 -0.00235 0.01073 0.00318 -0.00544 95 4XX 0.02030 -0.00346 0.00753 0.02143 0.01063 96 4YY -0.01223 0.00235 0.00284 -0.00829 -0.00646 97 4ZZ -0.01119 0.00041 -0.01008 -0.00682 -0.00538 98 4XY -0.00435 -0.01411 -0.00173 -0.00279 -0.00132 99 4XZ 0.00654 -0.00132 -0.02686 0.00659 0.00389 100 4YZ -0.00044 -0.00019 0.00413 -0.00073 -0.00007 101 12 H 1S -0.02660 0.00307 -0.06001 -0.02370 -0.01333 102 2S -0.04226 0.00159 -0.12457 -0.00410 -0.01812 103 13 H 1S -0.03107 0.02260 0.03360 -0.04191 -0.01825 104 2S -0.05355 0.03858 0.06873 -0.02381 -0.02900 105 14 C 1S 0.01088 0.00526 -0.00499 0.00534 0.00658 106 2S -0.02484 -0.00888 0.01899 -0.01319 -0.01410 107 2PX 0.04591 0.00904 -0.00763 0.06410 0.04867 108 2PY 0.02501 0.01908 -0.02133 0.02040 0.00748 109 2PZ -0.00675 -0.00453 -0.01075 0.01180 0.00308 110 3S -0.03777 -0.04077 -0.00273 0.00506 -0.02033 111 3PX 0.03019 0.01227 0.04760 0.01924 0.02392 112 3PY 0.02389 0.02415 -0.04197 0.00852 0.00913 113 3PZ -0.00526 -0.01150 -0.04247 0.01405 0.00035 114 4XX 0.00829 -0.00013 -0.00113 0.00559 0.00555 115 4YY -0.00351 -0.00007 0.00135 -0.00277 -0.00242 116 4ZZ -0.00205 -0.00005 0.00074 -0.00184 -0.00164 117 4XY 0.00435 -0.00017 0.00067 0.00039 0.00186 118 4XZ 0.00015 0.00030 -0.00161 0.00151 0.00083 119 4YZ 0.00104 0.00040 0.00029 0.00001 0.00040 120 15 H 1S -0.00974 -0.00043 0.00836 -0.01427 -0.01058 121 2S -0.00809 -0.00081 -0.03424 -0.00510 -0.00804 122 16 H 1S 0.03503 0.00059 -0.00606 0.04391 0.03465 123 2S 0.05222 0.00494 -0.03620 0.04678 0.04235 76 77 78 79 80 76 3PY 0.14135 77 3PZ 0.02033 0.43275 78 4XX -0.00248 -0.00112 0.00091 79 4YY -0.00477 -0.00066 -0.00008 0.00093 80 4ZZ -0.00033 0.00473 0.00007 -0.00012 0.00096 81 4XY -0.00930 0.00027 -0.00011 0.00038 -0.00024 82 4XZ 0.00040 -0.00505 0.00007 -0.00017 0.00004 83 4YZ 0.00349 0.00458 -0.00005 -0.00016 0.00012 84 10 H 1S -0.12314 0.02127 -0.00026 0.00859 -0.00528 85 2S -0.08073 0.00974 0.00022 0.00552 -0.00005 86 11 C 1S -0.00273 -0.00415 -0.00670 0.00133 0.00088 87 2S 0.00183 0.00908 0.01072 -0.00365 -0.00232 88 2PX 0.00856 -0.02170 -0.00195 0.00425 0.00291 89 2PY -0.00065 0.00399 0.00150 -0.00291 -0.00147 90 2PZ -0.00041 -0.02673 -0.00293 -0.00112 0.00380 91 3S 0.01073 0.02611 0.01055 -0.00424 0.00144 92 3PX 0.00855 -0.01868 -0.00086 0.00166 -0.00078 93 3PY -0.00083 0.00992 0.00056 -0.00142 -0.00001 94 3PZ -0.00059 -0.00413 -0.00130 -0.00034 0.00135 95 4XX -0.00158 0.00586 -0.00001 -0.00013 -0.00059 96 4YY 0.00139 0.00360 -0.00003 0.00022 0.00012 97 4ZZ -0.00012 -0.00938 -0.00018 0.00009 0.00033 98 4XY -0.00793 -0.00157 0.00004 0.00026 0.00002 99 4XZ -0.00113 -0.02254 0.00009 -0.00007 -0.00031 100 4YZ 0.00011 0.00416 0.00008 0.00012 -0.00005 101 12 H 1S 0.00147 -0.06854 0.00145 -0.00100 0.00166 102 2S -0.00141 -0.11853 -0.00104 -0.00019 0.00129 103 13 H 1S 0.01643 0.03950 0.00320 0.00113 -0.00037 104 2S 0.02567 0.06768 0.00007 0.00137 0.00019 105 14 C 1S 0.00345 -0.00561 -0.00080 0.00015 -0.00007 106 2S -0.00462 0.01844 0.00144 -0.00027 -0.00017 107 2PX -0.00621 -0.00779 -0.00402 0.00006 0.00040 108 2PY 0.01705 -0.02710 -0.00397 0.00092 0.00097 109 2PZ -0.00380 -0.00787 0.00214 -0.00012 -0.00205 110 3S -0.02046 0.00084 0.00096 0.00056 -0.00081 111 3PX 0.00212 0.03819 -0.00145 -0.00037 0.00067 112 3PY 0.01557 -0.03952 -0.00099 -0.00038 0.00025 113 3PZ -0.00739 -0.03480 0.00113 0.00002 -0.00129 114 4XX -0.00076 -0.00093 -0.00005 -0.00008 -0.00015 115 4YY 0.00050 0.00157 0.00029 0.00007 -0.00008 116 4ZZ -0.00002 -0.00003 -0.00018 0.00000 0.00025 117 4XY -0.00009 0.00081 0.00031 -0.00014 -0.00009 118 4XZ -0.00011 -0.00100 -0.00013 0.00004 -0.00001 119 4YZ 0.00026 0.00070 -0.00010 0.00008 -0.00001 120 15 H 1S 0.00082 0.00512 -0.00109 -0.00002 0.00159 121 2S -0.00091 -0.03251 -0.00120 -0.00010 0.00145 122 16 H 1S -0.00733 -0.00431 -0.00139 -0.00032 -0.00052 123 2S -0.00455 -0.02951 -0.00144 -0.00048 -0.00080 81 82 83 84 85 81 4XY 0.00151 82 4XZ -0.00012 0.00052 83 4YZ -0.00029 -0.00019 0.00029 84 10 H 1S 0.01356 -0.00274 -0.00384 0.20531 85 2S 0.00805 -0.00151 -0.00191 0.09971 0.07835 86 11 C 1S 0.00126 -0.00156 0.00000 0.01131 0.00394 87 2S -0.00193 0.00267 0.00008 -0.02412 -0.00795 88 2PX 0.00254 -0.00439 0.00022 0.05556 0.05122 89 2PY 0.01351 0.00043 -0.00001 0.01630 0.03135 90 2PZ 0.00060 0.01050 -0.00265 0.00391 0.00091 91 3S -0.00408 0.00232 0.00080 -0.05161 -0.00521 92 3PX 0.00171 -0.00149 -0.00005 0.02786 0.01641 93 3PY 0.00593 0.00006 0.00016 0.00473 0.01606 94 3PZ 0.00037 0.00458 -0.00129 0.00432 0.00064 95 4XX 0.00020 0.00009 0.00000 0.00081 -0.00265 96 4YY -0.00007 -0.00056 0.00017 0.00099 0.00153 97 4ZZ -0.00020 0.00045 -0.00022 0.00043 0.00069 98 4XY 0.00095 -0.00006 -0.00020 0.00845 0.00597 99 4XZ 0.00000 0.00056 -0.00029 -0.00173 -0.00142 100 4YZ -0.00048 -0.00034 0.00015 -0.00029 -0.00097 101 12 H 1S -0.00152 0.00731 -0.00213 -0.00421 -0.00050 102 2S -0.00072 0.00638 -0.00242 -0.00118 -0.00184 103 13 H 1S -0.00786 -0.00421 0.00166 -0.01444 -0.01359 104 2S -0.00664 -0.00461 0.00199 -0.01203 -0.01580 105 14 C 1S -0.00169 0.00055 -0.00014 -0.00731 -0.00594 106 2S 0.00355 -0.00141 0.00016 0.01460 0.01350 107 2PX -0.00626 0.00221 0.00006 -0.02399 -0.03366 108 2PY -0.00794 0.00241 -0.00036 -0.03009 -0.03722 109 2PZ 0.00237 -0.00054 0.00125 0.00803 0.00906 110 3S 0.00514 -0.00128 -0.00065 0.03657 0.02223 111 3PX -0.00325 0.00059 0.00063 -0.01595 -0.01757 112 3PY -0.00433 0.00190 -0.00023 -0.02669 -0.02235 113 3PZ 0.00128 0.00003 0.00015 0.00730 0.00385 114 4XX -0.00016 0.00012 0.00005 -0.00193 -0.00199 115 4YY -0.00002 -0.00022 0.00007 0.00109 0.00140 116 4ZZ -0.00009 0.00018 -0.00012 0.00014 -0.00040 117 4XY 0.00025 -0.00003 0.00001 -0.00017 0.00073 118 4XZ -0.00016 -0.00005 0.00000 -0.00045 -0.00063 119 4YZ -0.00023 -0.00018 0.00006 -0.00079 -0.00098 120 15 H 1S -0.00028 0.00051 -0.00099 0.00066 -0.00153 121 2S -0.00089 0.00172 -0.00137 -0.00217 -0.00567 122 16 H 1S -0.00204 0.00086 0.00031 -0.01132 -0.01633 123 2S -0.00269 0.00139 0.00012 -0.01993 -0.02080 86 87 88 89 90 86 11 C 1S 2.04993 87 2S -0.05577 0.31395 88 2PX -0.01416 0.02497 0.33612 89 2PY 0.00281 0.00022 0.00559 0.41987 90 2PZ -0.00251 0.00061 -0.00848 0.00601 0.42227 91 3S -0.17074 0.26640 0.05014 0.00301 0.01222 92 3PX -0.01226 0.02542 0.12152 0.01024 -0.00621 93 3PY 0.00079 -0.00495 0.00375 0.18511 0.00205 94 3PZ -0.00336 0.00551 -0.00614 -0.00412 0.17680 95 4XX -0.01480 -0.00602 -0.02480 0.00504 -0.00519 96 4YY -0.01699 -0.00246 0.01234 -0.00259 -0.01361 97 4ZZ -0.01763 -0.00090 0.00938 -0.00757 0.02038 98 4XY 0.00119 -0.00246 0.00398 0.01202 0.00107 99 4XZ -0.00024 0.00054 -0.00547 0.00097 0.00961 100 4YZ -0.00071 0.00178 0.00107 -0.01443 -0.01161 101 12 H 1S -0.05407 0.10482 0.04884 -0.04101 0.26236 102 2S -0.00629 0.02139 0.03098 -0.03115 0.23340 103 13 H 1S -0.05474 0.10774 0.07833 -0.21302 -0.15098 104 2S -0.00886 0.02648 0.05692 -0.18184 -0.13684 105 14 C 1S 0.01066 -0.01996 -0.02701 -0.05463 0.01999 106 2S -0.01985 0.03289 0.05362 0.11091 -0.04311 107 2PX 0.03455 -0.07028 -0.05593 -0.13375 0.04782 108 2PY 0.05339 -0.11352 -0.12580 -0.22226 0.08759 109 2PZ -0.02028 0.04364 0.04698 0.08311 -0.02416 110 3S 0.00305 0.00702 0.04362 0.11093 -0.03929 111 3PX 0.00910 -0.02348 -0.03165 -0.05629 0.01339 112 3PY 0.01108 -0.03418 -0.05794 -0.09454 0.05131 113 3PZ -0.00568 0.01497 0.02063 0.03765 -0.00530 114 4XX 0.00086 -0.00232 -0.00670 -0.00033 -0.00083 115 4YY -0.00460 0.00815 0.00687 -0.00208 -0.00619 116 4ZZ 0.00147 -0.00378 -0.00255 -0.00469 0.00884 117 4XY -0.00387 0.00774 0.00084 0.00911 -0.00410 118 4XZ 0.00150 -0.00275 -0.00033 -0.00362 -0.00237 119 4YZ 0.00262 -0.00511 -0.00383 -0.00647 -0.00683 120 15 H 1S 0.00738 -0.02027 -0.01416 -0.01893 0.02783 121 2S 0.00963 -0.02209 -0.01971 -0.03824 0.06625 122 16 H 1S 0.01057 -0.02342 -0.01901 -0.01937 0.00221 123 2S 0.01406 -0.02824 -0.03899 -0.03821 0.00829 91 92 93 94 95 91 3S 0.26955 92 3PX 0.02353 0.05225 93 3PY 0.00253 0.00413 0.08419 94 3PZ 0.00608 -0.00291 -0.00300 0.07567 95 4XX -0.00871 -0.00766 0.00220 -0.00192 0.00277 96 4YY 0.00018 0.00354 -0.00143 -0.00561 -0.00082 97 4ZZ 0.00201 0.00274 -0.00326 0.00832 -0.00112 98 4XY -0.00291 0.00140 0.00523 0.00029 0.00009 99 4XZ -0.00082 -0.00113 -0.00006 0.00371 0.00009 100 4YZ 0.00139 0.00051 -0.00623 -0.00461 -0.00003 101 12 H 1S 0.10020 0.02059 -0.02066 0.11088 -0.00974 102 2S 0.02066 0.01071 -0.01590 0.09600 -0.00762 103 13 H 1S 0.09704 0.02945 -0.09503 -0.05804 -0.00786 104 2S 0.02397 0.01763 -0.08048 -0.05272 -0.00516 105 14 C 1S 0.00634 -0.00397 -0.01197 0.00403 0.00039 106 2S 0.00608 0.01208 0.03352 -0.01313 -0.00166 107 2PX -0.09437 -0.01075 -0.05593 0.02228 0.01301 108 2PY -0.10106 -0.06384 -0.10726 0.04071 0.00137 109 2PZ 0.04215 0.03270 0.03533 -0.01173 0.00008 110 3S -0.01927 0.00762 0.03287 -0.01116 -0.00099 111 3PX -0.03229 -0.00867 -0.02270 0.00728 0.00653 112 3PY -0.02660 -0.02805 -0.04609 0.02255 -0.00001 113 3PZ 0.01279 0.01491 0.01505 -0.00400 -0.00022 114 4XX -0.00479 -0.00137 -0.00039 -0.00002 0.00112 115 4YY 0.00994 0.00338 -0.00053 -0.00283 -0.00070 116 4ZZ -0.00354 -0.00264 -0.00192 0.00363 -0.00024 117 4XY 0.00731 0.00103 0.00444 -0.00201 0.00009 118 4XZ -0.00317 0.00018 -0.00158 -0.00097 0.00032 119 4YZ -0.00472 -0.00213 -0.00280 -0.00290 0.00020 120 15 H 1S -0.02810 -0.02021 -0.01292 0.01403 -0.00152 121 2S -0.02605 -0.01905 -0.01757 0.02720 -0.00205 122 16 H 1S -0.05188 0.00048 -0.01287 0.00436 0.00885 123 2S -0.05059 -0.00485 -0.01849 0.00580 0.00872 96 97 98 99 100 96 4YY 0.00150 97 4ZZ -0.00025 0.00190 98 4XY -0.00002 -0.00009 0.00098 99 4XZ -0.00067 0.00060 0.00003 0.00151 100 4YZ 0.00058 -0.00051 -0.00044 -0.00040 0.00107 101 12 H 1S -0.00769 0.01631 -0.00103 0.00778 -0.00598 102 2S -0.00767 0.01582 -0.00023 0.00953 -0.00711 103 13 H 1S 0.00916 -0.00220 -0.00733 -0.00635 0.01279 104 2S 0.00922 -0.00344 -0.00653 -0.00729 0.01142 105 14 C 1S -0.00417 0.00144 -0.00406 0.00179 0.00255 106 2S 0.00726 -0.00379 0.00750 -0.00366 -0.00448 107 2PX -0.00833 0.00097 0.00152 0.00117 0.00369 108 2PY 0.00230 0.00372 -0.00789 0.00520 0.00516 109 2PZ 0.00601 -0.00931 0.00378 0.00291 0.00706 110 3S 0.00674 -0.00350 0.00820 -0.00250 -0.00494 111 3PX -0.00327 -0.00092 0.00027 -0.00163 0.00218 112 3PY 0.00034 0.00263 -0.00393 0.00411 0.00163 113 3PZ 0.00229 -0.00337 0.00204 0.00306 0.00278 114 4XX -0.00038 -0.00055 0.00022 0.00020 0.00027 115 4YY 0.00050 -0.00018 -0.00026 -0.00016 0.00052 116 4ZZ -0.00045 0.00097 -0.00021 -0.00002 -0.00062 117 4XY -0.00019 -0.00025 0.00016 -0.00010 -0.00022 118 4XZ -0.00009 -0.00006 0.00007 -0.00004 0.00011 119 4YZ 0.00039 -0.00039 -0.00025 -0.00009 0.00048 120 15 H 1S -0.00180 0.00631 -0.00011 -0.00229 -0.00682 121 2S -0.00435 0.00866 -0.00146 0.00104 -0.00608 122 16 H 1S -0.00218 -0.00320 0.00444 0.00023 0.00172 123 2S -0.00392 -0.00221 0.00211 0.00229 0.00226 101 102 103 104 105 101 12 H 1S 0.21751 102 2S 0.17662 0.17030 103 13 H 1S -0.02994 -0.06163 0.21755 104 2S -0.05843 -0.07191 0.16984 0.15161 105 14 C 1S 0.00828 0.01101 0.00744 0.00796 2.05105 106 2S -0.02271 -0.02658 -0.01643 -0.01550 -0.05341 107 2PX 0.00540 0.01646 0.00209 0.00673 -0.00256 108 2PY 0.02376 0.04282 0.03157 0.06242 -0.00193 109 2PZ -0.02750 -0.06454 0.00648 0.01164 0.00255 110 3S -0.02818 -0.02372 -0.03073 -0.02390 -0.18418 111 3PX -0.00616 -0.00742 0.00696 0.01042 0.00112 112 3PY 0.02641 0.03241 0.01137 0.01968 -0.00067 113 3PZ -0.00689 -0.01866 -0.00345 -0.00205 0.00109 114 4XX -0.00314 -0.00313 -0.00209 -0.00132 -0.01785 115 4YY -0.00048 -0.00348 0.00802 0.00539 -0.01438 116 4ZZ 0.00601 0.00841 -0.00317 -0.00260 -0.01766 117 4XY -0.00063 -0.00185 -0.00083 -0.00271 0.00030 118 4XZ -0.00200 -0.00108 0.00109 0.00101 -0.00072 119 4YZ -0.00599 -0.00434 0.00372 0.00503 0.00029 120 15 H 1S 0.02702 0.05046 -0.01839 -0.01898 -0.05301 121 2S 0.05414 0.07796 -0.02553 -0.02751 -0.00546 122 16 H 1S -0.01627 -0.01588 -0.00892 -0.00490 -0.05347 123 2S -0.01070 -0.00659 -0.00860 -0.00590 -0.00799 106 107 108 109 110 106 2S 0.30441 107 2PX 0.00137 0.40073 108 2PY 0.00302 -0.00523 0.38234 109 2PZ -0.00008 0.00828 0.00171 0.40191 110 3S 0.28063 -0.00883 0.01592 -0.00938 0.28089 111 3PX 0.00393 0.17414 -0.00671 0.00683 -0.00432 112 3PY 0.00188 -0.00652 0.17076 0.00291 0.00930 113 3PZ -0.00331 0.00312 0.00573 0.18136 -0.00426 114 4XX -0.00042 0.01948 -0.00225 0.01072 0.00031 115 4YY -0.00760 -0.01166 -0.00148 0.00964 -0.00707 116 4ZZ -0.00106 -0.00274 0.00317 -0.02453 0.00078 117 4XY -0.00055 -0.00374 -0.01292 -0.00089 -0.00076 118 4XZ 0.00175 0.01055 -0.00079 -0.00197 0.00167 119 4YZ -0.00058 -0.00093 0.00956 0.00274 -0.00069 120 15 H 1S 0.10063 -0.01700 0.01790 -0.26554 0.10150 121 2S 0.01839 -0.01313 0.01685 -0.23199 0.02131 122 16 H 1S 0.10326 0.25692 -0.01538 0.07376 0.08983 123 2S 0.02386 0.22536 -0.01197 0.06537 0.01553 111 112 113 114 115 111 3PX 0.08076 112 3PY -0.00735 0.08256 113 3PZ -0.00077 0.00547 0.08552 114 4XX 0.00868 -0.00138 0.00481 0.00173 115 4YY -0.00485 -0.00047 0.00402 -0.00038 0.00154 116 4ZZ -0.00151 0.00136 -0.01083 -0.00078 -0.00060 117 4XY -0.00148 -0.00503 -0.00047 -0.00022 0.00021 118 4XZ 0.00438 -0.00038 -0.00081 0.00044 -0.00030 119 4YZ -0.00015 0.00359 0.00113 -0.00005 0.00011 120 15 H 1S -0.00926 0.00740 -0.11985 -0.00800 -0.00903 121 2S -0.01139 0.00882 -0.10056 -0.00760 -0.00728 122 16 H 1S 0.11339 -0.00940 0.03187 0.01540 -0.00855 123 2S 0.09710 -0.00720 0.03020 0.01427 -0.00648 116 117 118 119 120 116 4ZZ 0.00207 117 4XY 0.00000 0.00074 118 4XZ -0.00007 -0.00005 0.00038 119 4YZ -0.00007 -0.00031 -0.00004 0.00061 120 15 H 1S 0.01746 -0.00001 0.00117 -0.00165 0.21370 121 2S 0.01671 0.00017 0.00026 -0.00148 0.16796 122 16 H 1S -0.00659 -0.00254 0.00698 -0.00074 -0.02353 123 2S -0.00631 -0.00252 0.00577 -0.00065 -0.04451 121 122 123 121 2S 0.15563 122 16 H 1S -0.04479 0.21448 123 2S -0.04442 0.16792 0.14816 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05191 2 2S -0.01594 0.36406 3 2PX 0.00000 0.00000 0.42888 4 2PY 0.00000 0.00000 0.00000 0.40010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.28889 6 3S -0.02010 0.16536 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00172 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03218 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08699 10 4XX -0.00123 -0.00225 0.00000 0.00000 0.00000 11 4YY -0.00106 -0.00706 0.00000 0.00000 0.00000 12 4ZZ -0.00073 -0.01486 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 O 1S 0.00000 -0.00027 -0.00200 0.00000 0.00000 17 2S -0.00017 0.00435 0.02892 0.00004 0.00002 18 2PX -0.00188 0.04601 0.10572 0.00015 0.00015 19 2PY 0.00000 -0.00001 0.00016 0.00839 0.00000 20 2PZ 0.00000 0.00004 0.00015 0.00000 0.02577 21 3S -0.00051 -0.01559 0.00332 0.00005 -0.00005 22 3PX -0.00866 0.06877 0.05646 0.00016 0.00011 23 3PY 0.00002 -0.00012 0.00018 0.01232 0.00000 24 3PZ -0.00001 0.00006 0.00012 0.00000 0.05108 25 4XX -0.00088 0.00856 0.01086 0.00003 0.00003 26 4YY 0.00001 -0.00067 -0.00097 0.00000 0.00000 27 4ZZ 0.00001 -0.00058 -0.00085 0.00000 0.00000 28 4XY 0.00000 0.00001 0.00000 0.00325 0.00000 29 4XZ 0.00000 0.00001 0.00002 0.00000 0.00518 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00019 -0.00031 -0.00085 0.00000 32 2S -0.00020 0.00543 0.00553 0.01634 0.00008 33 2PX -0.00035 0.00739 0.00116 0.01811 0.00010 34 2PY -0.00110 0.02341 0.02107 0.04013 0.00034 35 2PZ -0.00001 0.00022 0.00021 0.00053 0.00241 36 3S 0.00016 0.00323 0.01191 0.02501 0.00018 37 3PX -0.00051 0.00569 -0.00106 0.01200 0.00017 38 3PY -0.00117 0.01708 0.01620 0.01428 0.00026 39 3PZ -0.00003 0.00040 0.00010 0.00043 0.00170 40 4XX 0.00000 -0.00001 -0.00022 -0.00010 0.00000 41 4YY -0.00007 0.00155 0.00144 0.00058 0.00002 42 4ZZ 0.00000 -0.00028 -0.00022 -0.00052 0.00000 43 4XY -0.00008 0.00144 0.00009 0.00195 0.00002 44 4XZ 0.00000 0.00001 0.00000 0.00002 0.00024 45 4YZ 0.00000 0.00002 0.00002 0.00002 0.00055 46 4 H 1S 0.00000 -0.00018 -0.00010 -0.00036 0.00006 47 2S 0.00018 -0.00304 -0.00101 -0.00410 -0.00049 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00002 -0.00008 -0.00004 0.00000 50 2PX 0.00000 -0.00013 -0.00026 -0.00015 0.00000 51 2PY 0.00000 -0.00003 -0.00006 -0.00004 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 53 3S 0.00003 -0.00062 -0.00151 -0.00048 0.00002 54 3PX 0.00013 -0.00240 -0.00257 -0.00149 -0.00004 55 3PY 0.00004 -0.00062 0.00066 -0.00018 0.00014 56 3PZ 0.00000 0.00005 -0.00029 -0.00001 -0.00025 57 4XX 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00003 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 H 1S 0.00000 -0.00017 -0.00002 -0.00048 0.00003 64 2S 0.00023 -0.00379 -0.00006 -0.00584 0.00011 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00008 0.00019 0.00016 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00005 -0.00024 -0.00010 -0.00002 69 9 N 1S 0.00000 -0.00032 -0.00053 -0.00141 0.00000 70 2S -0.00017 0.00662 0.00797 0.02263 0.00001 71 2PX -0.00032 0.00809 0.00177 0.02163 0.00000 72 2PY -0.00091 0.02226 0.02353 0.03864 -0.00002 73 2PZ 0.00000 0.00001 0.00001 0.00000 0.01330 74 3S -0.00024 0.00283 0.01255 0.03936 0.00001 75 3PX -0.00172 0.01325 0.00018 0.01756 -0.00001 76 3PY -0.00261 0.02423 0.01953 0.01456 -0.00003 77 3PZ 0.00000 0.00003 0.00002 0.00001 0.02786 78 4XX -0.00001 -0.00003 -0.00040 0.00060 0.00000 79 4YY -0.00015 0.00177 0.00151 -0.00149 0.00000 80 4ZZ 0.00000 -0.00029 -0.00028 -0.00049 0.00000 81 4XY -0.00018 0.00179 -0.00008 0.00179 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00064 83 4YZ 0.00000 0.00000 0.00000 0.00001 0.00102 84 10 H 1S 0.00000 -0.00038 -0.00004 -0.00143 0.00000 85 2S 0.00019 -0.00284 0.00021 -0.00988 0.00001 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00003 -0.00012 -0.00006 0.00000 88 2PX 0.00000 -0.00019 -0.00044 -0.00025 0.00000 89 2PY 0.00000 -0.00006 -0.00012 -0.00006 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 3S -0.00001 0.00018 -0.00212 -0.00016 0.00001 92 3PX 0.00005 -0.00114 -0.00367 -0.00141 0.00001 93 3PY 0.00006 -0.00094 -0.00036 -0.00015 0.00001 94 3PZ 0.00000 0.00003 -0.00007 0.00000 -0.00049 95 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00000 96 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00001 0.00003 0.00002 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00006 0.00006 -0.00023 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00009 0.00020 0.00021 -0.00003 105 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 107 2PX 0.00000 -0.00001 -0.00004 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00001 -0.00026 -0.00057 0.00000 0.00001 111 3PX 0.00003 -0.00062 -0.00028 0.00000 0.00008 112 3PY 0.00000 0.00000 0.00000 -0.00023 0.00000 113 3PZ 0.00000 -0.00001 -0.00014 0.00000 -0.00004 114 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00002 -0.00005 0.00000 0.00006 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00001 0.00000 0.00000 6 7 8 9 10 6 3S 0.15426 7 3PX 0.00000 0.01773 8 3PY 0.00000 0.00000 0.06080 9 3PZ 0.00000 0.00000 0.00000 0.08380 10 4XX -0.00369 0.00000 0.00000 0.00000 0.00238 11 4YY -0.00253 0.00000 0.00000 0.00000 -0.00058 12 4ZZ -0.00529 0.00000 0.00000 0.00000 -0.00009 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 O 1S 0.00111 0.00002 -0.00001 0.00000 -0.00079 17 2S -0.01812 -0.00944 0.00007 0.00001 0.00867 18 2PX 0.01929 -0.00263 -0.00010 0.00000 0.00216 19 2PY -0.00013 0.00001 0.03068 0.00000 0.00002 20 2PZ 0.00000 -0.00012 0.00000 0.02831 0.00002 21 3S -0.06407 -0.01261 0.00015 -0.00003 0.01199 22 3PX 0.03613 -0.00097 -0.00014 -0.00001 0.00120 23 3PY -0.00042 0.00005 0.07177 0.00000 0.00002 24 3PZ -0.00001 -0.00022 0.00000 0.06249 0.00002 25 4XX 0.00506 -0.00098 -0.00003 0.00001 -0.00002 26 4YY -0.00027 0.00074 0.00000 0.00000 -0.00014 27 4ZZ -0.00035 0.00053 0.00000 0.00000 -0.00009 28 4XY 0.00000 0.00000 0.00160 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00210 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00015 0.00000 0.00118 0.00000 0.00000 32 2S 0.00710 0.00259 -0.00299 0.00005 -0.00018 33 2PX 0.00868 0.00023 0.00016 0.00003 -0.00034 34 2PY 0.02684 0.00882 0.00168 0.00012 -0.00038 35 2PZ 0.00013 0.00017 0.00019 0.00033 0.00000 36 3S 0.01538 0.00149 -0.03683 0.00003 -0.00096 37 3PX 0.00758 0.00004 0.00080 0.00019 -0.00060 38 3PY 0.02766 0.00502 -0.00021 0.00002 -0.00067 39 3PZ 0.00042 0.00017 -0.00022 -0.00236 -0.00001 40 4XX -0.00027 0.00007 0.00089 0.00002 0.00002 41 4YY 0.00152 0.00036 0.00024 0.00002 -0.00009 42 4ZZ -0.00082 -0.00042 -0.00068 -0.00002 0.00000 43 4XY 0.00069 -0.00013 0.00015 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 45 4YZ 0.00001 0.00001 0.00000 0.00044 0.00000 46 4 H 1S -0.00158 -0.00091 -0.00207 -0.00089 0.00000 47 2S -0.00628 -0.00192 -0.00244 -0.00294 0.00002 48 5 C 1S 0.00002 0.00001 -0.00001 0.00000 0.00000 49 2S -0.00049 0.00009 0.00014 -0.00002 0.00001 50 2PX -0.00192 0.00107 -0.00022 -0.00008 0.00006 51 2PY -0.00102 -0.00013 -0.00025 0.00005 0.00000 52 2PZ -0.00010 0.00008 0.00015 -0.00011 0.00000 53 3S -0.00275 0.00163 0.00388 -0.00017 0.00020 54 3PX -0.00715 0.00116 0.00248 -0.00039 0.00053 55 3PY -0.00272 0.00004 0.00014 0.00025 -0.00002 56 3PZ -0.00020 0.00020 0.00045 -0.00064 0.00003 57 4XX 0.00003 0.00011 0.00000 0.00000 0.00000 58 4YY 0.00003 -0.00003 0.00003 0.00000 0.00000 59 4ZZ 0.00001 -0.00006 -0.00005 0.00000 0.00000 60 4XY 0.00012 0.00006 0.00001 0.00000 0.00000 61 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00229 -0.00033 -0.00195 -0.00011 -0.00001 64 2S -0.01125 -0.00080 0.00068 -0.00001 -0.00019 65 7 H 1S 0.00006 0.00001 0.00009 0.00000 0.00000 66 2S 0.00105 0.00017 0.00060 0.00000 -0.00001 67 8 H 1S 0.00003 -0.00014 -0.00015 -0.00005 0.00000 68 2S 0.00029 -0.00089 -0.00068 0.00011 -0.00001 69 9 N 1S 0.00065 0.00052 0.00146 0.00000 0.00002 70 2S -0.00954 -0.00544 -0.01386 0.00002 -0.00028 71 2PX 0.00316 0.00102 -0.00019 -0.00001 -0.00040 72 2PY 0.00862 0.00475 -0.00050 -0.00001 -0.00004 73 2PZ 0.00002 0.00002 -0.00002 0.01127 0.00000 74 3S -0.04679 -0.01176 -0.05257 0.00000 -0.00062 75 3PX 0.00443 0.00196 -0.00234 -0.00001 -0.00097 76 3PY 0.00572 0.00396 0.00067 -0.00002 0.00008 77 3PZ 0.00005 0.00004 -0.00004 0.02080 0.00000 78 4XX -0.00023 -0.00007 0.00113 0.00000 0.00002 79 4YY 0.00157 0.00025 -0.00015 0.00000 -0.00014 80 4ZZ 0.00017 0.00017 0.00065 0.00000 0.00001 81 4XY 0.00045 -0.00015 0.00003 0.00000 0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00033 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00049 0.00000 84 10 H 1S -0.00226 -0.00051 -0.00195 0.00001 -0.00002 85 2S 0.00053 -0.00028 0.00792 0.00003 -0.00031 86 11 C 1S 0.00001 0.00010 -0.00003 0.00000 0.00000 87 2S -0.00015 -0.00064 0.00029 -0.00001 0.00001 88 2PX -0.00177 0.00033 -0.00016 -0.00004 0.00008 89 2PY -0.00088 -0.00034 -0.00026 -0.00001 0.00001 90 2PZ -0.00002 0.00007 0.00000 -0.00055 0.00000 91 3S 0.00278 0.00018 0.00329 -0.00005 0.00014 92 3PX -0.00175 0.00098 0.00226 -0.00008 0.00045 93 3PY -0.00184 -0.00052 0.00001 0.00000 0.00004 94 3PZ 0.00003 0.00009 0.00002 -0.00183 0.00000 95 4XX -0.00015 0.00001 -0.00016 0.00000 0.00000 96 4YY 0.00003 0.00003 0.00003 0.00001 0.00000 97 4ZZ 0.00006 -0.00005 0.00003 0.00000 0.00000 98 4XY 0.00003 0.00006 0.00000 0.00000 0.00000 99 4XZ -0.00001 -0.00001 0.00000 0.00007 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 101 12 H 1S 0.00007 -0.00018 0.00006 -0.00016 0.00000 102 2S 0.00041 -0.00114 0.00016 -0.00079 -0.00002 103 13 H 1S 0.00006 0.00004 0.00008 -0.00002 0.00000 104 2S 0.00048 0.00046 0.00030 -0.00015 -0.00001 105 14 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 106 2S -0.00027 -0.00042 0.00000 -0.00002 0.00000 107 2PX -0.00076 -0.00066 0.00000 -0.00005 0.00000 108 2PY 0.00000 0.00000 -0.00009 0.00000 0.00000 109 2PZ -0.00004 0.00002 0.00000 0.00004 0.00000 110 3S -0.00186 -0.00184 0.00000 0.00006 -0.00003 111 3PX -0.00295 -0.00234 0.00000 0.00002 -0.00011 112 3PY 0.00000 0.00000 -0.00065 0.00000 0.00000 113 3PZ -0.00015 -0.00005 0.00000 0.00012 0.00000 114 4XX -0.00001 0.00009 0.00000 0.00000 0.00000 115 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 116 4ZZ 0.00001 -0.00003 0.00000 0.00000 0.00000 117 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00001 -0.00011 0.00000 0.00003 0.00000 121 2S 0.00026 -0.00082 -0.00001 0.00026 -0.00001 122 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S 0.00005 0.00020 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00288 12 4ZZ 0.00033 0.00157 13 4XY 0.00000 0.00000 0.00596 14 4XZ 0.00000 0.00000 0.00000 0.00304 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 16 2 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 17 2S -0.00078 -0.00049 0.00001 0.00001 0.00000 18 2PX -0.00171 -0.00109 0.00007 0.00003 0.00000 19 2PY 0.00001 0.00000 0.00934 0.00000 0.00001 20 2PZ 0.00000 0.00001 0.00000 0.00654 -0.00002 21 3S -0.00290 -0.00151 -0.00001 0.00000 0.00000 22 3PX -0.00544 -0.00326 0.00001 0.00000 0.00000 23 3PY 0.00000 -0.00001 0.00976 0.00000 0.00001 24 3PZ 0.00000 -0.00001 0.00000 0.00677 -0.00002 25 4XX -0.00029 -0.00025 0.00000 0.00000 0.00000 26 4YY 0.00008 0.00002 0.00000 0.00000 0.00000 27 4ZZ 0.00002 0.00005 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00069 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00077 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 3 C 1S -0.00006 0.00000 -0.00011 0.00000 0.00000 32 2S 0.00123 -0.00010 0.00186 0.00000 0.00002 33 2PX 0.00169 -0.00002 0.00027 0.00000 0.00002 34 2PY -0.00095 -0.00020 0.00367 0.00002 0.00005 35 2PZ 0.00004 0.00001 0.00005 0.00038 0.00100 36 3S 0.00278 0.00034 0.00260 0.00002 0.00000 37 3PX 0.00087 0.00001 -0.00014 0.00001 0.00001 38 3PY -0.00011 0.00029 0.00079 0.00003 0.00000 39 3PZ 0.00003 -0.00002 0.00005 0.00032 0.00059 40 4XX -0.00012 -0.00001 -0.00002 0.00000 -0.00001 41 4YY 0.00006 -0.00003 0.00000 0.00000 -0.00001 42 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 43 4XY -0.00014 -0.00002 0.00005 0.00000 0.00001 44 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 45 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00008 46 4 H 1S 0.00003 0.00001 0.00000 0.00003 0.00009 47 2S 0.00004 0.00015 -0.00012 0.00008 0.00031 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 -0.00001 0.00000 0.00001 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 -0.00012 -0.00002 -0.00019 0.00005 -0.00001 54 3PX -0.00026 -0.00004 -0.00020 0.00005 0.00001 55 3PY 0.00003 0.00001 -0.00001 0.00003 0.00000 56 3PZ -0.00002 -0.00001 -0.00001 -0.00001 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 H 1S 0.00014 0.00000 0.00000 0.00000 0.00003 64 2S 0.00084 0.00002 -0.00009 0.00000 0.00013 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00001 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00001 -0.00002 -0.00002 -0.00001 69 9 N 1S -0.00012 0.00000 -0.00026 0.00000 0.00000 70 2S 0.00215 -0.00025 0.00359 0.00000 0.00000 71 2PX 0.00338 -0.00017 0.00058 0.00000 0.00000 72 2PY -0.00071 -0.00057 0.00523 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00202 0.00290 74 3S 0.00416 -0.00105 0.00477 0.00000 0.00001 75 3PX 0.00194 -0.00068 -0.00037 0.00000 0.00000 76 3PY -0.00030 -0.00140 0.00101 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00253 0.00332 78 4XX -0.00015 -0.00001 -0.00004 0.00000 0.00000 79 4YY 0.00011 -0.00003 -0.00019 0.00000 0.00000 80 4ZZ -0.00005 0.00002 -0.00008 0.00000 0.00000 81 4XY -0.00024 -0.00006 0.00004 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 83 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00004 84 10 H 1S 0.00032 0.00001 -0.00002 0.00000 0.00000 85 2S 0.00086 0.00021 -0.00014 0.00000 0.00001 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 88 2PX -0.00003 0.00000 -0.00001 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S -0.00017 0.00000 -0.00019 0.00001 0.00000 92 3PX -0.00042 0.00002 -0.00022 0.00001 0.00001 93 3PY 0.00001 0.00001 -0.00001 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00001 -0.00005 -0.00002 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00002 0.00000 0.00000 105 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00002 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00005 0.00002 0.00000 0.00002 0.00000 112 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 114 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00002 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07832 17 2S -0.04211 0.49644 18 2PX 0.00000 0.00000 0.58590 19 2PY 0.00000 0.00000 0.00000 0.79870 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.60548 21 3S -0.04068 0.44934 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16007 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.27559 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.20486 25 4XX -0.00034 -0.00618 0.00000 0.00000 0.00000 26 4YY -0.00039 -0.00604 0.00000 0.00000 0.00000 27 4ZZ -0.00044 -0.00431 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 -0.00001 -0.00003 -0.00005 0.00000 33 2PX 0.00000 -0.00005 -0.00011 -0.00015 0.00000 34 2PY 0.00000 -0.00002 -0.00009 -0.00009 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00002 -0.00049 -0.00217 -0.00533 -0.00006 37 3PX 0.00001 -0.00004 -0.00075 -0.00069 0.00019 38 3PY -0.00003 0.00014 -0.00277 -0.00144 -0.00011 39 3PZ 0.00000 -0.00003 0.00001 -0.00015 -0.00059 40 4XX 0.00000 0.00000 0.00001 0.00001 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 0.00001 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 0.00008 0.00005 0.00018 -0.00024 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 0.00000 0.00001 0.00002 0.00004 -0.00001 54 3PX 0.00000 0.00002 0.00006 0.00009 -0.00001 55 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00001 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00015 -0.00040 0.00068 0.00002 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00002 -0.00004 0.00000 71 2PX 0.00000 -0.00003 -0.00008 -0.00008 0.00000 72 2PY 0.00000 0.00000 -0.00004 -0.00003 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 74 3S 0.00001 -0.00031 -0.00200 -0.00555 -0.00002 75 3PX 0.00008 -0.00094 0.00113 -0.00288 0.00002 76 3PY -0.00003 0.00028 -0.00204 -0.00065 0.00001 77 3PZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00290 78 4XX 0.00000 0.00001 0.00005 0.00003 0.00000 79 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00004 0.00001 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 85 2S -0.00002 0.00034 -0.00085 0.00229 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00005 0.00003 0.00000 92 3PX 0.00000 0.00001 0.00015 0.00008 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.75383 22 3PX 0.00000 0.17619 23 3PY 0.00000 0.00000 0.37981 24 3PZ 0.00000 0.00000 0.00000 0.27780 25 4XX -0.01776 0.00000 0.00000 0.00000 0.00339 26 4YY -0.00809 0.00000 0.00000 0.00000 -0.00003 27 4ZZ -0.00533 0.00000 0.00000 0.00000 -0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00004 0.00007 0.00000 0.00000 32 2S -0.00019 -0.00074 -0.00174 0.00000 -0.00001 33 2PX -0.00158 -0.00214 -0.00329 0.00000 0.00000 34 2PY 0.00004 -0.00118 -0.00145 -0.00002 -0.00001 35 2PZ 0.00002 0.00000 -0.00006 -0.00055 0.00000 36 3S -0.00007 -0.00813 -0.02556 -0.00033 -0.00037 37 3PX -0.00178 -0.00279 -0.00329 0.00064 -0.00003 38 3PY 0.00268 -0.00729 -0.00277 -0.00040 -0.00040 39 3PZ -0.00001 0.00005 -0.00052 -0.00300 0.00000 40 4XX 0.00004 0.00030 0.00035 0.00001 0.00000 41 4YY 0.00002 -0.00012 -0.00005 0.00001 0.00000 42 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 43 4XY -0.00003 0.00014 0.00001 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 46 4 H 1S -0.00003 -0.00002 0.00001 -0.00018 0.00000 47 2S -0.00014 0.00003 0.00138 -0.00147 0.00001 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00001 0.00000 0.00000 0.00000 50 2PX 0.00001 0.00004 0.00002 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 0.00012 0.00022 0.00055 -0.00009 0.00000 54 3PX 0.00039 0.00067 0.00101 -0.00012 0.00000 55 3PY 0.00006 -0.00013 0.00001 -0.00003 -0.00001 56 3PZ 0.00001 0.00006 0.00004 0.00002 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 H 1S -0.00010 -0.00017 -0.00037 -0.00009 0.00000 64 2S 0.00093 -0.00178 0.00374 0.00008 -0.00008 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00003 -0.00003 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00004 0.00001 0.00002 0.00007 0.00000 69 9 N 1S 0.00001 0.00004 0.00010 0.00000 0.00000 70 2S -0.00013 -0.00088 -0.00189 -0.00001 0.00000 71 2PX -0.00137 -0.00228 -0.00285 0.00001 0.00001 72 2PY 0.00042 -0.00052 -0.00061 0.00001 0.00000 73 2PZ 0.00000 -0.00001 0.00000 -0.00222 0.00000 74 3S 0.00116 -0.00678 -0.02754 -0.00009 -0.00024 75 3PX -0.00705 0.00113 -0.01079 0.00009 0.00043 76 3PY 0.00413 -0.00430 -0.00045 0.00003 -0.00024 77 3PZ 0.00002 -0.00004 -0.00002 -0.01675 0.00000 78 4XX -0.00001 0.00056 0.00060 0.00000 0.00001 79 4YY 0.00000 -0.00015 0.00006 0.00000 0.00000 80 4ZZ 0.00002 0.00002 0.00008 0.00000 0.00000 81 4XY 0.00000 0.00037 0.00004 0.00000 0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 84 10 H 1S -0.00033 -0.00056 -0.00020 0.00000 0.00000 85 2S 0.00145 -0.00362 0.01080 0.00001 -0.00017 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00001 0.00000 0.00000 88 2PX 0.00001 0.00006 0.00003 0.00000 0.00000 89 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S -0.00013 0.00049 0.00047 -0.00001 0.00001 92 3PX -0.00001 0.00127 0.00086 -0.00002 0.00002 93 3PY 0.00003 -0.00002 0.00002 0.00000 0.00000 94 3PZ 0.00000 0.00002 0.00001 -0.00004 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00003 -0.00003 0.00011 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00004 0.00001 0.00000 105 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S -0.00002 0.00002 0.00000 0.00001 0.00000 111 3PX -0.00003 -0.00007 0.00000 -0.00002 0.00000 112 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PZ 0.00000 0.00001 0.00000 0.00002 0.00000 114 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00001 -0.00001 0.00000 -0.00003 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00048 27 4ZZ 0.00013 0.00033 28 4XY 0.00000 0.00000 0.00169 29 4XZ 0.00000 0.00000 0.00000 0.00212 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00009 0.00003 -0.00034 -0.00001 0.00000 37 3PX 0.00008 0.00000 0.00008 0.00001 0.00000 38 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 39 3PZ 0.00000 0.00000 -0.00001 -0.00005 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00001 0.00000 -0.00002 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 54 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00004 0.00000 0.00001 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00001 0.00000 -0.00001 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 74 3S 0.00003 0.00004 -0.00040 0.00000 0.00000 75 3PX 0.00005 -0.00001 -0.00010 0.00000 0.00000 76 3PY -0.00005 -0.00001 0.00001 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00004 78 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 85 2S 0.00007 0.00001 0.00005 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00001 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05177 32 2S -0.01166 0.30356 33 2PX 0.00000 0.00000 0.39631 34 2PY 0.00000 0.00000 0.00000 0.39470 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40590 36 3S -0.03768 0.24931 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09269 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11542 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11105 40 4XX -0.00123 -0.00373 0.00000 0.00000 0.00000 41 4YY -0.00133 -0.00227 0.00000 0.00000 0.00000 42 4ZZ -0.00144 0.00020 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 -0.00165 0.02686 0.00015 0.00754 0.08886 47 2S -0.00040 0.00883 0.00006 0.00480 0.05463 48 5 C 1S 0.00000 -0.00015 -0.00112 -0.00001 -0.00010 49 2S -0.00015 0.00394 0.02211 0.00012 0.00203 50 2PX -0.00111 0.02293 0.06704 0.00033 0.00783 51 2PY 0.00000 0.00007 0.00031 0.00054 0.00004 52 2PZ -0.00010 0.00215 0.00779 0.00003 -0.00082 53 3S 0.00053 -0.00151 0.03308 0.00007 0.00243 54 3PX -0.00114 0.01700 0.02799 -0.00015 0.00533 55 3PY 0.00000 0.00002 0.00011 -0.00030 0.00004 56 3PZ -0.00013 0.00166 0.00557 -0.00001 -0.00162 57 4XX -0.00010 0.00226 0.00171 0.00002 0.00083 58 4YY 0.00000 -0.00024 -0.00072 0.00000 -0.00002 59 4ZZ 0.00000 -0.00026 -0.00054 -0.00001 0.00002 60 4XY 0.00000 0.00002 0.00002 0.00106 0.00000 61 4XZ -0.00002 0.00041 0.00100 0.00001 0.00040 62 4YZ 0.00000 0.00000 0.00001 0.00004 0.00001 63 6 H 1S -0.00174 0.02849 0.02500 0.04567 0.02773 64 2S -0.00053 0.01002 0.01376 0.02861 0.01568 65 7 H 1S 0.00000 -0.00012 -0.00042 -0.00008 0.00000 66 2S 0.00011 -0.00184 -0.00613 -0.00134 0.00003 67 8 H 1S 0.00000 -0.00014 -0.00021 0.00000 -0.00029 68 2S 0.00014 -0.00240 -0.00286 -0.00010 -0.00460 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 0.00000 -0.00017 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 -0.00011 0.00000 -0.00052 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 74 3S 0.00008 -0.00180 -0.00005 -0.00684 -0.00002 75 3PX 0.00000 0.00002 -0.00007 0.00008 0.00000 76 3PY 0.00016 -0.00282 -0.00003 -0.00738 -0.00001 77 3PZ 0.00000 -0.00001 0.00000 0.00001 -0.00067 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00002 0.00000 0.00018 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00013 0.00005 0.00062 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 89 2PY 0.00000 -0.00001 -0.00001 -0.00001 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 -0.00009 -0.00034 -0.00030 0.00001 92 3PX 0.00000 0.00002 -0.00007 -0.00005 0.00001 93 3PY 0.00001 -0.00025 -0.00048 -0.00028 -0.00001 94 3PZ 0.00000 -0.00001 -0.00004 -0.00004 0.00006 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00004 -0.00015 -0.00004 0.00000 107 2PX 0.00000 -0.00012 -0.00037 -0.00005 0.00000 108 2PY 0.00000 -0.00006 -0.00020 -0.00005 0.00000 109 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 110 3S 0.00003 -0.00040 -0.00211 -0.00068 -0.00013 111 3PX 0.00010 -0.00124 -0.00192 -0.00022 0.00006 112 3PY 0.00004 -0.00077 -0.00244 -0.00045 -0.00009 113 3PZ 0.00000 0.00003 -0.00007 -0.00007 -0.00039 114 4XX 0.00000 0.00002 0.00007 0.00001 0.00000 115 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4XY 0.00000 0.00001 0.00006 0.00001 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2S 0.00001 -0.00030 -0.00051 -0.00009 0.00029 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00009 0.00035 0.00004 0.00000 36 37 38 39 40 36 3S 0.44200 37 3PX 0.00000 0.07451 38 3PY 0.00000 0.00000 0.11820 39 3PZ 0.00000 0.00000 0.00000 0.09675 40 4XX -0.00529 0.00000 0.00000 0.00000 0.00116 41 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00051 0.00000 0.00000 0.00000 -0.00019 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 0.03438 -0.00011 0.00455 0.06058 -0.00099 47 2S 0.00084 -0.00007 0.00489 0.05898 -0.00228 48 5 C 1S 0.00065 -0.00122 0.00000 -0.00009 -0.00010 49 2S -0.00187 0.01659 0.00003 0.00147 0.00217 50 2PX 0.02034 0.02361 -0.00003 0.00447 0.00117 51 2PY -0.00006 0.00051 0.00088 0.00005 0.00004 52 2PZ 0.00239 0.00479 -0.00004 -0.00187 0.00080 53 3S -0.04651 0.01989 -0.00070 0.00104 0.00341 54 3PX -0.00119 0.00834 -0.00056 0.00355 0.00117 55 3PY 0.00005 0.00043 -0.00212 0.00005 0.00004 56 3PZ -0.00015 0.00404 -0.00010 -0.00213 0.00059 57 4XX 0.00342 0.00135 0.00000 0.00061 0.00002 58 4YY -0.00075 -0.00132 -0.00001 -0.00003 0.00001 59 4ZZ -0.00099 -0.00088 0.00000 -0.00029 -0.00007 60 4XY 0.00000 0.00000 0.00075 0.00000 -0.00001 61 4XZ 0.00018 0.00015 0.00000 0.00041 -0.00003 62 4YZ 0.00000 0.00000 0.00003 0.00001 0.00000 63 6 H 1S 0.03709 0.01437 0.03060 0.01875 -0.00034 64 2S 0.00061 0.01208 0.03029 0.01524 -0.00005 65 7 H 1S -0.00157 -0.00193 -0.00056 0.00002 0.00005 66 2S -0.00083 -0.00844 -0.00298 0.00015 0.00017 67 8 H 1S -0.00245 -0.00235 0.00005 -0.00235 -0.00001 68 2S -0.00828 -0.00539 0.00003 -0.00918 -0.00040 69 9 N 1S 0.00010 0.00000 0.00022 0.00000 0.00000 70 2S -0.00181 -0.00003 -0.00361 -0.00003 0.00000 71 2PX 0.00002 0.00002 0.00002 0.00000 0.00000 72 2PY -0.00474 -0.00005 -0.00756 -0.00007 0.00000 73 2PZ 0.00007 0.00000 0.00019 -0.00014 0.00000 74 3S -0.02295 -0.00019 -0.02694 -0.00028 0.00004 75 3PX 0.00017 0.00044 0.00019 0.00000 0.00000 76 3PY -0.02019 -0.00011 -0.01902 -0.00017 -0.00005 77 3PZ 0.00038 -0.00001 0.00070 -0.00100 0.00000 78 4XX 0.00005 0.00000 -0.00015 0.00000 0.00000 79 4YY 0.00044 0.00000 0.00112 0.00001 0.00000 80 4ZZ 0.00005 0.00000 0.00002 0.00000 0.00000 81 4XY 0.00000 -0.00004 0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 84 10 H 1S 0.00011 0.00003 0.00037 0.00000 0.00000 85 2S 0.00279 0.00030 0.00496 0.00005 0.00000 86 11 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00016 -0.00023 0.00000 0.00000 88 2PX 0.00014 0.00003 -0.00015 0.00002 0.00000 89 2PY -0.00024 -0.00030 -0.00027 -0.00005 0.00000 90 2PZ 0.00000 -0.00003 -0.00004 0.00005 0.00000 91 3S 0.00086 -0.00144 -0.00112 0.00014 0.00000 92 3PX 0.00096 -0.00008 0.00010 0.00009 0.00000 93 3PY -0.00027 -0.00116 -0.00034 -0.00008 -0.00002 94 3PZ 0.00000 -0.00009 -0.00012 0.00034 0.00000 95 4XX 0.00001 0.00002 -0.00004 0.00000 0.00000 96 4YY -0.00002 -0.00006 -0.00002 0.00000 0.00000 97 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00000 98 4XY -0.00005 0.00001 -0.00007 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00002 0.00005 0.00001 0.00000 102 2S -0.00003 0.00035 0.00070 0.00002 0.00000 103 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 104 2S -0.00022 -0.00009 -0.00040 0.00001 0.00000 105 14 C 1S 0.00003 0.00012 0.00002 0.00000 0.00000 106 2S -0.00034 -0.00188 -0.00034 -0.00003 0.00000 107 2PX -0.00242 -0.00367 0.00010 0.00012 0.00002 108 2PY -0.00064 -0.00130 -0.00015 -0.00003 0.00002 109 2PZ 0.00009 -0.00008 -0.00011 -0.00028 0.00000 110 3S 0.00007 -0.00562 -0.00122 -0.00034 0.00005 111 3PX -0.00427 -0.00381 0.00130 0.00026 0.00009 112 3PY -0.00082 -0.00295 -0.00007 -0.00016 0.00010 113 3PZ 0.00027 -0.00009 -0.00019 -0.00139 0.00001 114 4XX 0.00029 0.00054 0.00003 -0.00001 0.00000 115 4YY -0.00007 -0.00016 -0.00003 0.00001 0.00000 116 4ZZ -0.00009 -0.00013 0.00003 0.00000 0.00000 117 4XY 0.00003 0.00015 0.00001 0.00000 0.00000 118 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 119 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 120 15 H 1S -0.00038 -0.00029 0.00023 -0.00014 0.00000 121 2S -0.00223 -0.00059 0.00097 0.00068 -0.00006 122 16 H 1S 0.00008 0.00021 -0.00001 0.00000 0.00000 123 2S 0.00122 0.00271 0.00009 0.00001 0.00000 41 42 43 44 45 41 4YY 0.00093 42 4ZZ -0.00012 0.00162 43 4XY 0.00000 0.00000 0.00129 44 4XZ 0.00000 0.00000 0.00000 0.00065 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 46 4 H 1S -0.00089 0.00656 0.00001 0.00007 0.00104 47 2S -0.00182 0.00569 0.00000 0.00002 0.00024 48 5 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 49 2S -0.00022 -0.00023 0.00002 0.00039 0.00000 50 2PX -0.00067 -0.00041 0.00007 0.00082 0.00001 51 2PY 0.00000 -0.00001 0.00110 0.00001 0.00005 52 2PZ -0.00001 0.00002 0.00001 0.00041 0.00000 53 3S -0.00101 -0.00081 0.00001 0.00027 0.00000 54 3PX -0.00146 -0.00077 0.00001 0.00014 0.00000 55 3PY 0.00000 -0.00002 0.00069 0.00000 0.00005 56 3PZ -0.00006 -0.00027 0.00000 0.00036 0.00000 57 4XX 0.00000 -0.00005 0.00000 -0.00004 0.00000 58 4YY 0.00001 0.00000 0.00000 -0.00002 0.00000 59 4ZZ 0.00000 0.00002 0.00000 -0.00001 0.00000 60 4XY 0.00000 0.00000 -0.00016 0.00000 0.00001 61 4XZ -0.00002 -0.00001 0.00000 -0.00003 0.00000 62 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 63 6 H 1S 0.00092 -0.00022 0.00219 0.00125 0.00189 64 2S 0.00121 -0.00044 0.00045 0.00025 0.00037 65 7 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 66 2S 0.00022 -0.00020 0.00025 -0.00002 0.00000 67 8 H 1S 0.00000 0.00005 0.00000 0.00007 0.00000 68 2S -0.00009 0.00074 0.00000 0.00027 0.00001 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00001 0.00004 0.00000 0.00000 0.00000 75 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 76 3PY 0.00037 0.00003 -0.00001 0.00000 0.00000 77 3PZ 0.00001 0.00000 0.00000 0.00000 0.00015 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00002 0.00000 -0.00001 0.00000 0.00000 92 3PX -0.00002 0.00001 0.00001 0.00000 0.00000 93 3PY 0.00002 0.00001 -0.00002 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00001 0.00000 0.00000 107 2PX 0.00000 0.00000 0.00004 0.00000 0.00000 108 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 3S 0.00004 -0.00005 0.00012 0.00001 0.00001 111 3PX 0.00005 -0.00005 0.00013 0.00001 0.00000 112 3PY 0.00005 -0.00005 0.00008 0.00002 0.00000 113 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00001 114 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00006 -0.00001 -0.00002 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.21222 47 2S 0.10481 0.13612 48 5 C 1S 0.00000 0.00012 2.05106 49 2S -0.00012 -0.00201 -0.01160 0.30277 50 2PX -0.00020 -0.00261 0.00000 0.00000 0.38545 51 2PY -0.00002 -0.00026 0.00000 0.00000 0.00000 52 2PZ -0.00027 -0.00447 0.00000 0.00000 0.00000 53 3S -0.00219 -0.00453 -0.03456 0.22954 0.00000 54 3PX -0.00245 -0.00515 0.00000 0.00000 0.10159 55 3PY -0.00028 -0.00081 0.00000 0.00000 0.00000 56 3PZ -0.00186 -0.00757 0.00000 0.00000 0.00000 57 4XX -0.00001 -0.00040 -0.00121 -0.00405 0.00000 58 4YY 0.00000 -0.00013 -0.00133 -0.00165 0.00000 59 4ZZ 0.00004 0.00074 -0.00139 -0.00081 0.00000 60 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 61 4XZ 0.00007 0.00022 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00039 -0.00622 0.00000 -0.00011 -0.00039 64 2S -0.00532 -0.01399 0.00010 -0.00160 -0.00511 65 7 H 1S -0.00001 -0.00090 -0.00170 0.02812 0.02292 66 2S -0.00086 -0.00437 -0.00080 0.01239 0.01464 67 8 H 1S 0.00000 0.00040 -0.00165 0.02674 0.00021 68 2S 0.00039 0.00437 -0.00053 0.00955 0.00008 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00009 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00022 0.00000 0.00000 -0.00001 73 2PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 74 3S 0.00003 0.00123 0.00000 -0.00005 0.00024 75 3PX 0.00000 0.00001 0.00001 -0.00022 0.00007 76 3PY 0.00003 0.00126 0.00000 -0.00014 -0.00032 77 3PZ -0.00017 -0.00160 0.00000 -0.00006 -0.00005 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 -0.00005 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 -0.00024 0.00000 0.00000 -0.00001 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 88 2PX 0.00000 0.00001 0.00000 0.00000 -0.00001 89 2PY 0.00000 -0.00002 0.00000 -0.00019 0.00000 90 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 3S -0.00001 -0.00022 0.00004 -0.00043 -0.00004 92 3PX 0.00000 0.00009 0.00000 -0.00002 -0.00016 93 3PY 0.00000 -0.00004 0.00014 -0.00193 -0.00001 94 3PZ 0.00002 0.00015 0.00000 -0.00001 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00001 -0.00008 -0.00002 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00005 0.00000 0.00009 0.00001 105 14 C 1S 0.00000 0.00000 0.00000 -0.00015 -0.00022 106 2S 0.00000 -0.00009 -0.00015 0.00377 0.00467 107 2PX 0.00000 -0.00009 -0.00023 0.00455 -0.00029 108 2PY 0.00000 -0.00014 -0.00078 0.01601 0.01302 109 2PZ 0.00000 0.00011 -0.00021 0.00427 0.00340 110 3S -0.00025 -0.00162 0.00024 0.00066 0.00486 111 3PX -0.00007 -0.00033 -0.00031 0.00374 -0.00278 112 3PY -0.00025 -0.00101 -0.00084 0.01257 0.00927 113 3PZ -0.00013 0.00004 -0.00030 0.00369 0.00210 114 4XX 0.00000 -0.00003 0.00000 -0.00013 -0.00011 115 4YY 0.00000 -0.00002 -0.00005 0.00101 0.00097 116 4ZZ 0.00000 0.00004 0.00000 -0.00019 -0.00002 117 4XY 0.00000 -0.00001 -0.00004 0.00071 -0.00002 118 4XZ 0.00000 0.00000 -0.00001 0.00017 0.00000 119 4YZ 0.00000 0.00000 -0.00004 0.00063 0.00044 120 15 H 1S 0.00000 0.00029 0.00000 -0.00013 -0.00004 121 2S 0.00031 0.00327 0.00014 -0.00226 -0.00043 122 16 H 1S 0.00000 0.00000 0.00000 -0.00011 -0.00031 123 2S 0.00000 -0.00007 0.00011 -0.00175 -0.00484 51 52 53 54 55 51 2PY 0.39642 52 2PZ 0.00000 0.40042 53 3S 0.00000 0.00000 0.32825 54 3PX 0.00000 0.00000 0.00000 0.09041 55 3PY 0.09952 0.00000 0.00000 0.00000 0.08410 56 3PZ 0.00000 0.10194 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00330 0.00000 0.00000 58 4YY 0.00000 0.00000 -0.00146 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00011 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 H 1S -0.00007 0.00000 -0.00274 -0.00298 -0.00047 64 2S -0.00113 -0.00007 -0.00704 -0.00777 -0.00160 65 7 H 1S 0.06771 0.00718 0.03154 0.01537 0.04260 66 2S 0.04305 0.00472 0.00710 0.01563 0.04182 67 8 H 1S 0.00056 0.09616 0.03745 0.00013 0.00045 68 2S 0.00037 0.06248 0.01372 0.00008 0.00040 69 9 N 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 0.00000 -0.00013 0.00013 -0.00006 71 2PX -0.00001 0.00000 -0.00029 -0.00004 -0.00037 72 2PY 0.00000 0.00000 0.00006 0.00004 0.00036 73 2PZ 0.00000 0.00000 0.00018 0.00007 0.00034 74 3S -0.00041 0.00002 0.00174 0.00323 -0.00082 75 3PX -0.00046 -0.00003 -0.00232 -0.00017 -0.00150 76 3PY 0.00003 0.00006 0.00134 0.00047 0.00165 77 3PZ -0.00003 0.00001 0.00136 0.00035 0.00155 78 4XX 0.00000 0.00000 -0.00002 -0.00001 -0.00003 79 4YY 0.00000 0.00000 0.00000 -0.00007 0.00002 80 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 81 4XY 0.00000 0.00000 -0.00001 0.00002 -0.00003 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 0.00000 -0.00020 -0.00024 -0.00016 86 11 C 1S 0.00000 0.00000 0.00005 0.00000 0.00014 87 2S -0.00018 0.00000 -0.00071 0.00000 -0.00193 88 2PX -0.00001 0.00000 0.00002 -0.00014 -0.00004 89 2PY -0.00069 -0.00001 -0.00294 0.00006 -0.00537 90 2PZ 0.00000 -0.00001 -0.00017 0.00000 -0.00011 91 3S -0.00294 0.00008 -0.00242 -0.00012 -0.00681 92 3PX -0.00011 0.00000 0.00002 -0.00066 -0.00017 93 3PY -0.00545 -0.00019 -0.00694 0.00005 -0.00912 94 3PZ 0.00008 -0.00030 -0.00028 0.00001 0.00002 95 4XX -0.00001 0.00000 -0.00005 0.00000 -0.00012 96 4YY 0.00014 0.00000 0.00038 -0.00001 0.00084 97 4ZZ 0.00000 0.00000 -0.00010 0.00000 -0.00021 98 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00001 0.00000 0.00002 0.00000 0.00004 101 12 H 1S -0.00001 0.00000 -0.00050 -0.00001 -0.00075 102 2S -0.00035 0.00015 -0.00413 -0.00005 -0.00397 103 13 H 1S 0.00000 0.00000 0.00011 0.00001 0.00024 104 2S 0.00037 0.00000 0.00190 0.00006 0.00323 105 14 C 1S -0.00081 -0.00021 0.00018 -0.00022 -0.00106 106 2S 0.01610 0.00434 0.00168 0.00348 0.01339 107 2PX 0.01232 0.00329 0.00645 -0.00197 0.00619 108 2PY 0.02904 0.01171 0.01651 0.00805 0.00740 109 2PZ 0.01162 -0.00057 0.00599 0.00217 0.00758 110 3S 0.02131 0.00648 -0.01127 0.00320 0.01724 111 3PX 0.00698 0.00226 0.00339 -0.00394 0.00352 112 3PY 0.00712 0.00798 0.00708 0.00777 -0.00156 113 3PZ 0.00744 -0.00276 0.00385 0.00191 0.00538 114 4XX -0.00012 0.00007 -0.00039 -0.00043 -0.00007 115 4YY -0.00073 0.00080 0.00200 0.00078 -0.00040 116 4ZZ -0.00016 -0.00009 -0.00080 -0.00010 -0.00040 117 4XY 0.00093 0.00042 0.00039 0.00009 0.00011 118 4XZ 0.00039 0.00000 0.00011 0.00001 0.00009 119 4YZ 0.00081 0.00001 0.00039 0.00012 0.00010 120 15 H 1S -0.00013 -0.00036 -0.00264 -0.00051 -0.00171 121 2S -0.00167 -0.00610 -0.01054 -0.00094 -0.00497 122 16 H 1S -0.00014 -0.00001 -0.00211 -0.00176 -0.00086 123 2S -0.00209 -0.00005 -0.00686 -0.00726 -0.00352 56 57 58 59 60 56 3PZ 0.08245 57 4XX 0.00000 0.00131 58 4YY 0.00000 -0.00003 0.00137 59 4ZZ 0.00000 -0.00022 -0.00023 0.00209 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00121 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 H 1S 0.00002 0.00004 0.00000 0.00000 0.00004 64 2S -0.00006 0.00007 0.00017 -0.00010 0.00018 65 7 H 1S 0.00404 -0.00054 0.00334 -0.00090 0.00292 66 2S 0.00400 -0.00052 0.00384 -0.00236 0.00062 67 8 H 1S 0.06083 -0.00102 -0.00096 0.00783 0.00000 68 2S 0.06105 -0.00250 -0.00272 0.00729 0.00000 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00004 0.00000 0.00000 0.00000 0.00000 71 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00010 0.00000 0.00000 0.00000 0.00000 74 3S 0.00015 0.00001 -0.00001 0.00000 -0.00005 75 3PX -0.00019 0.00003 -0.00002 0.00000 0.00002 76 3PY 0.00014 -0.00003 0.00003 0.00000 -0.00004 77 3PZ -0.00058 -0.00001 0.00001 0.00000 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00003 0.00000 0.00002 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY -0.00013 -0.00001 0.00014 -0.00001 0.00000 90 2PZ -0.00031 0.00000 0.00000 0.00000 0.00000 91 3S 0.00022 -0.00005 0.00037 -0.00009 0.00001 92 3PX 0.00001 0.00000 0.00001 0.00000 -0.00003 93 3PY -0.00042 -0.00016 0.00076 -0.00011 0.00001 94 3PZ -0.00107 0.00001 -0.00001 0.00000 0.00000 95 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00009 0.00000 0.00000 0.00000 0.00000 102 2S 0.00033 0.00000 -0.00007 0.00005 0.00000 103 13 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S 0.00009 0.00000 -0.00002 0.00000 0.00000 105 14 C 1S -0.00031 0.00000 -0.00004 0.00000 -0.00004 106 2S 0.00360 -0.00013 0.00102 -0.00020 0.00074 107 2PX 0.00182 -0.00013 0.00092 -0.00007 -0.00002 108 2PY 0.00684 -0.00020 -0.00045 -0.00013 0.00094 109 2PZ -0.00278 0.00004 0.00083 -0.00009 0.00042 110 3S 0.00579 -0.00011 0.00156 -0.00075 0.00046 111 3PX 0.00152 -0.00048 0.00066 -0.00009 0.00007 112 3PY 0.00575 -0.00016 -0.00008 -0.00040 0.00011 113 3PZ -0.00417 0.00006 0.00058 -0.00046 0.00012 114 4XX 0.00009 0.00002 -0.00005 -0.00002 0.00000 115 4YY 0.00062 -0.00004 0.00009 -0.00007 -0.00009 116 4ZZ -0.00050 -0.00002 -0.00007 0.00003 -0.00001 117 4XY 0.00011 0.00000 -0.00006 -0.00001 0.00001 118 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00011 -0.00003 -0.00003 0.00000 0.00003 120 15 H 1S -0.00253 -0.00001 -0.00001 0.00007 0.00000 121 2S -0.01089 -0.00019 -0.00037 0.00102 -0.00002 122 16 H 1S -0.00009 0.00006 -0.00001 0.00000 0.00005 123 2S -0.00012 0.00073 -0.00027 -0.00016 0.00014 61 62 63 64 65 61 4XZ 0.00051 62 4YZ 0.00000 0.00047 63 6 H 1S 0.00000 0.00000 0.21239 64 2S 0.00002 0.00000 0.10085 0.13120 65 7 H 1S 0.00026 0.00075 0.00000 -0.00022 0.21494 66 2S 0.00006 0.00014 -0.00012 -0.00112 0.11177 67 8 H 1S 0.00006 0.00008 -0.00001 -0.00058 -0.00047 68 2S 0.00002 0.00001 -0.00075 -0.00259 -0.00745 69 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00010 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00023 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 74 3S 0.00000 0.00000 0.00003 0.00168 0.00000 75 3PX 0.00000 0.00000 0.00001 0.00022 0.00000 76 3PY 0.00000 0.00000 0.00009 0.00214 0.00000 77 3PZ 0.00000 0.00000 -0.00002 -0.00047 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00020 0.00000 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 -0.00001 0.00001 0.00006 0.00009 92 3PX 0.00000 0.00000 0.00001 -0.00003 0.00003 93 3PY 0.00000 -0.00001 0.00000 -0.00004 0.00019 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00008 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 C 1S -0.00001 -0.00004 0.00000 0.00000 0.00000 106 2S 0.00019 0.00063 0.00000 0.00008 -0.00011 107 2PX 0.00000 0.00041 0.00000 0.00017 0.00000 108 2PY 0.00047 0.00074 0.00000 0.00018 -0.00047 109 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 110 3S 0.00012 0.00039 0.00008 0.00107 -0.00232 111 3PX -0.00001 0.00010 0.00006 0.00113 -0.00001 112 3PY 0.00014 0.00008 0.00016 0.00169 -0.00257 113 3PZ 0.00004 0.00009 0.00001 0.00009 -0.00020 114 4XX 0.00000 -0.00002 0.00000 -0.00002 0.00000 115 4YY 0.00001 -0.00004 0.00000 0.00000 0.00011 116 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00001 0.00004 0.00000 0.00001 -0.00001 121 2S 0.00003 0.00010 0.00000 0.00008 -0.00053 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 123 2S -0.00002 -0.00002 0.00000 -0.00013 -0.00047 66 67 68 69 70 66 2S 0.15167 67 8 H 1S -0.00712 0.21424 68 2S -0.02162 0.11288 0.15761 69 9 N 1S 0.00000 0.00000 0.00000 2.05875 70 2S 0.00000 0.00000 0.00002 -0.02539 0.38477 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 73 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 74 3S -0.00014 -0.00002 -0.00013 -0.03774 0.36765 75 3PX 0.00008 -0.00001 -0.00004 0.00000 0.00000 76 3PY -0.00006 -0.00004 -0.00018 0.00000 0.00000 77 3PZ 0.00001 -0.00001 -0.00014 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00088 0.00033 79 4YY 0.00000 0.00000 -0.00001 -0.00093 0.00196 80 4ZZ 0.00000 0.00000 0.00001 -0.00044 -0.01082 81 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 -0.00182 0.02856 85 2S 0.00002 0.00000 -0.00010 0.00036 -0.00537 86 11 C 1S 0.00000 0.00000 0.00001 0.00000 -0.00006 87 2S 0.00010 0.00000 -0.00027 -0.00014 0.00324 88 2PX 0.00002 0.00000 -0.00002 -0.00116 0.02304 89 2PY 0.00037 -0.00001 -0.00066 -0.00001 0.00023 90 2PZ 0.00000 0.00000 0.00029 -0.00002 0.00034 91 3S 0.00147 -0.00041 -0.00237 0.00088 -0.01190 92 3PX 0.00023 -0.00003 -0.00014 -0.00045 0.00590 93 3PY 0.00254 -0.00002 -0.00056 0.00001 -0.00014 94 3PZ 0.00002 -0.00015 0.00032 0.00000 0.00008 95 4XX 0.00000 0.00000 0.00000 -0.00016 0.00383 96 4YY -0.00002 0.00000 -0.00008 0.00000 -0.00024 97 4ZZ 0.00000 0.00000 0.00007 0.00000 -0.00023 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 99 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00016 100 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00036 0.00000 -0.00006 102 2S -0.00016 0.00039 0.00414 0.00006 -0.00112 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 104 2S -0.00015 0.00001 -0.00001 0.00011 -0.00175 105 14 C 1S 0.00012 0.00000 0.00014 0.00000 0.00000 106 2S -0.00181 -0.00014 -0.00247 0.00000 -0.00002 107 2PX 0.00002 -0.00003 -0.00056 0.00000 -0.00008 108 2PY -0.00708 -0.00013 -0.00162 0.00000 -0.00002 109 2PZ -0.00005 -0.00036 -0.00604 0.00000 0.00000 110 3S -0.00665 -0.00281 -0.00912 0.00000 0.00004 111 3PX 0.00000 -0.00046 -0.00116 0.00005 -0.00089 112 3PY -0.01067 -0.00196 -0.00436 0.00002 -0.00044 113 3PZ -0.00044 -0.00233 -0.00993 0.00000 0.00005 114 4XX -0.00016 -0.00001 -0.00020 0.00000 0.00001 115 4YY 0.00083 -0.00001 -0.00038 0.00000 0.00000 116 4ZZ -0.00018 0.00008 0.00102 0.00000 0.00000 117 4XY -0.00002 0.00000 -0.00002 0.00000 0.00000 118 4XZ 0.00000 0.00001 0.00003 0.00000 0.00000 119 4YZ -0.00004 0.00005 0.00011 0.00000 0.00000 120 15 H 1S -0.00046 0.00000 0.00042 0.00000 0.00000 121 2S -0.00289 0.00043 0.00498 0.00000 -0.00001 122 16 H 1S -0.00046 -0.00001 -0.00046 0.00000 0.00000 123 2S -0.00227 -0.00045 -0.00208 0.00000 0.00006 71 72 73 74 75 71 2PX 0.47991 72 2PY 0.00000 0.48746 73 2PZ 0.00000 0.00000 0.67063 74 3S 0.00000 0.00000 0.00000 0.70736 75 3PX 0.11872 0.00000 0.00000 0.00000 0.11692 76 3PY 0.00000 0.13387 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.27774 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00242 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00071 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.01382 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.02815 0.06529 0.00105 0.04593 0.01962 85 2S 0.00764 0.02367 0.00030 -0.04259 0.00664 86 11 C 1S -0.00058 0.00000 -0.00001 0.00037 -0.00258 87 2S 0.01870 0.00007 0.00028 -0.00122 0.02600 88 2PX 0.06953 0.00047 0.00124 0.03266 0.04111 89 2PY 0.00073 0.00020 0.00002 0.00062 0.00040 90 2PZ 0.00125 0.00000 0.00034 0.00032 0.00095 91 3S 0.01632 -0.00031 0.00071 -0.05794 0.01893 92 3PX 0.01852 0.00033 0.00101 -0.00491 0.01021 93 3PY 0.00037 0.00030 0.00004 -0.00022 0.00030 94 3PZ 0.00050 -0.00001 0.00154 -0.00023 0.00044 95 4XX 0.00574 0.00012 0.00035 0.00665 0.00447 96 4YY -0.00069 0.00001 0.00002 -0.00155 -0.00241 97 4ZZ -0.00066 0.00000 0.00006 -0.00128 -0.00202 98 4XY 0.00018 0.00129 0.00001 0.00005 0.00003 99 4XZ 0.00039 0.00001 0.00235 0.00017 0.00012 100 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 101 12 H 1S -0.00016 0.00000 -0.00025 -0.00131 -0.00165 102 2S -0.00260 -0.00002 -0.00558 -0.00094 -0.00526 103 13 H 1S -0.00022 -0.00009 -0.00005 -0.00247 -0.00257 104 2S -0.00369 -0.00147 -0.00106 -0.00565 -0.00927 105 14 C 1S 0.00000 0.00000 0.00000 0.00001 0.00006 106 2S -0.00006 -0.00001 -0.00001 -0.00045 -0.00129 107 2PX -0.00024 -0.00003 -0.00001 -0.00269 -0.00454 108 2PY -0.00008 -0.00002 -0.00001 -0.00045 -0.00046 109 2PZ -0.00001 0.00000 0.00000 0.00007 0.00005 110 3S -0.00130 -0.00075 0.00001 0.00065 -0.00438 111 3PX -0.00229 -0.00063 0.00061 -0.00465 -0.00656 112 3PY -0.00122 -0.00015 -0.00028 -0.00109 -0.00195 113 3PZ -0.00007 -0.00008 -0.00080 0.00045 0.00002 114 4XX 0.00003 0.00000 0.00000 0.00025 0.00057 115 4YY -0.00001 0.00000 0.00000 -0.00007 -0.00018 116 4ZZ 0.00000 0.00000 0.00000 -0.00003 -0.00009 117 4XY 0.00001 0.00000 0.00000 0.00001 0.00011 118 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 -0.00011 -0.00023 121 2S -0.00012 -0.00001 0.00034 -0.00038 -0.00096 122 16 H 1S 0.00000 0.00000 0.00000 0.00004 0.00014 123 2S 0.00020 0.00001 0.00000 0.00106 0.00232 76 77 78 79 80 76 3PY 0.14135 77 3PZ 0.00000 0.43275 78 4XX 0.00000 0.00000 0.00091 79 4YY 0.00000 0.00000 -0.00003 0.00093 80 4ZZ 0.00000 0.00000 0.00002 -0.00004 0.00096 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.05619 0.00124 -0.00007 0.00340 -0.00079 85 2S 0.03572 0.00055 0.00009 0.00238 -0.00002 86 11 C 1S 0.00003 -0.00005 -0.00018 0.00000 0.00000 87 2S -0.00008 0.00054 0.00280 -0.00024 -0.00015 88 2PX 0.00034 0.00121 0.00067 -0.00045 -0.00032 89 2PY -0.00013 0.00002 0.00006 0.00001 -0.00001 90 2PZ 0.00000 -0.00515 0.00017 0.00001 0.00002 91 3S -0.00050 0.00169 0.00330 -0.00093 0.00031 92 3PX 0.00049 0.00151 0.00035 -0.00067 0.00032 93 3PY -0.00039 0.00007 0.00003 -0.00003 0.00000 94 3PZ 0.00000 -0.00194 0.00009 0.00002 -0.00004 95 4XX 0.00008 0.00043 0.00000 -0.00001 -0.00007 96 4YY -0.00002 0.00016 0.00000 0.00001 0.00000 97 4ZZ 0.00000 -0.00020 -0.00002 0.00000 0.00001 98 4XY 0.00133 0.00001 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00370 0.00001 0.00000 0.00001 100 4YZ 0.00000 0.00006 0.00000 0.00000 0.00000 101 12 H 1S -0.00003 -0.00619 0.00002 0.00000 0.00001 102 2S 0.00008 -0.02504 -0.00012 -0.00001 0.00012 103 13 H 1S -0.00128 -0.00124 0.00005 0.00001 0.00000 104 2S -0.00454 -0.00484 0.00001 0.00013 0.00001 105 14 C 1S 0.00002 0.00001 0.00000 0.00000 0.00000 106 2S -0.00022 -0.00022 0.00001 0.00000 0.00000 107 2PX 0.00038 -0.00012 0.00005 0.00000 0.00000 108 2PY -0.00017 -0.00022 0.00003 0.00000 0.00000 109 2PZ -0.00003 -0.00016 0.00000 0.00000 0.00000 110 3S -0.00233 -0.00002 0.00006 0.00002 -0.00003 111 3PX -0.00045 0.00205 0.00019 0.00004 -0.00006 112 3PY 0.00024 -0.00112 0.00009 0.00001 -0.00001 113 3PZ -0.00021 -0.00422 0.00003 0.00000 -0.00001 114 4XX -0.00005 0.00002 0.00000 0.00000 0.00000 115 4YY 0.00001 -0.00002 0.00000 0.00000 0.00000 116 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 119 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00001 -0.00007 0.00000 0.00000 0.00000 121 2S -0.00006 0.00254 -0.00003 0.00000 0.00003 122 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 123 2S -0.00008 0.00001 -0.00001 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00151 82 4XZ 0.00000 0.00052 83 4YZ 0.00000 0.00000 0.00029 84 10 H 1S 0.00399 0.00010 0.00021 0.20531 85 2S 0.00048 0.00001 0.00002 0.06564 0.07835 86 11 C 1S -0.00001 -0.00001 0.00000 0.00000 0.00006 87 2S 0.00006 0.00011 0.00000 -0.00019 -0.00087 88 2PX 0.00012 0.00029 0.00000 -0.00088 -0.00547 89 2PY 0.00170 0.00000 0.00000 -0.00009 -0.00118 90 2PZ 0.00000 0.00128 0.00003 0.00000 0.00000 91 3S 0.00006 0.00005 0.00000 -0.00381 -0.00136 92 3PX 0.00002 0.00003 0.00000 -0.00515 -0.00655 93 3PY 0.00086 0.00000 0.00000 -0.00031 -0.00227 94 3PZ 0.00000 0.00065 0.00002 -0.00003 -0.00001 95 4XX -0.00001 0.00001 0.00000 0.00001 -0.00033 96 4YY 0.00000 -0.00001 0.00000 0.00000 0.00012 97 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00005 98 4XY -0.00021 0.00000 0.00001 0.00007 0.00020 99 4XZ 0.00000 -0.00012 -0.00001 0.00000 0.00000 100 4YZ 0.00002 -0.00001 0.00001 0.00000 0.00000 101 12 H 1S 0.00001 0.00010 0.00001 0.00000 -0.00001 102 2S 0.00001 0.00032 0.00002 -0.00004 -0.00027 103 13 H 1S 0.00010 0.00002 0.00000 -0.00001 -0.00058 104 2S 0.00030 0.00009 0.00002 -0.00052 -0.00294 105 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00002 0.00000 0.00000 0.00000 0.00007 107 2PX 0.00006 0.00001 0.00000 0.00000 0.00021 108 2PY 0.00003 0.00000 0.00000 0.00000 0.00017 109 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 110 3S 0.00014 0.00001 0.00000 0.00009 0.00075 111 3PX 0.00020 0.00001 0.00001 0.00014 0.00122 112 3PY 0.00004 0.00002 0.00000 0.00017 0.00113 113 3PZ 0.00001 0.00000 0.00000 0.00001 0.00004 114 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 115 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 116 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00001 -0.00002 0.00001 0.00000 -0.00011 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 0.00000 0.00000 -0.00012 86 87 88 89 90 86 11 C 1S 2.04993 87 2S -0.01222 0.31395 88 2PX 0.00000 0.00000 0.33612 89 2PY 0.00000 0.00000 0.00000 0.41987 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.42227 91 3S -0.03146 0.21639 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.06924 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.10547 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.10073 95 4XX -0.00117 -0.00428 0.00000 0.00000 0.00000 96 4YY -0.00134 -0.00175 0.00000 0.00000 0.00000 97 4ZZ -0.00139 -0.00064 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00168 0.02790 0.00391 0.00263 0.09102 102 2S -0.00057 0.01007 0.00182 0.00146 0.05943 103 13 H 1S -0.00174 0.02905 0.00903 0.06155 0.02889 104 2S -0.00081 0.01253 0.00477 0.03821 0.01905 105 14 C 1S 0.00000 -0.00016 -0.00025 -0.00088 -0.00012 106 2S -0.00016 0.00412 0.00481 0.01762 0.00249 107 2PX -0.00031 0.00631 0.00029 0.01691 0.00220 108 2PY -0.00086 0.01803 0.01590 0.03499 0.00712 109 2PZ -0.00012 0.00252 0.00216 0.00676 -0.00089 110 3S 0.00014 0.00199 0.00460 0.02071 0.00266 111 3PX -0.00046 0.00555 -0.00310 0.00912 0.00079 112 3PY -0.00100 0.01431 0.00939 0.00921 0.00535 113 3PZ -0.00019 0.00228 0.00121 0.00392 -0.00080 114 4XX 0.00000 -0.00021 -0.00013 -0.00004 0.00004 115 4YY -0.00006 0.00141 0.00107 -0.00036 0.00062 116 4ZZ 0.00000 -0.00025 -0.00014 -0.00046 0.00002 117 4XY -0.00005 0.00092 0.00002 0.00136 0.00030 118 4XZ -0.00001 0.00012 0.00000 0.00026 0.00006 119 4YZ -0.00002 0.00039 0.00028 0.00062 0.00029 120 15 H 1S 0.00000 -0.00014 -0.00007 -0.00018 -0.00030 121 2S 0.00013 -0.00230 -0.00067 -0.00258 -0.00519 122 16 H 1S 0.00000 -0.00017 -0.00025 -0.00017 0.00000 123 2S 0.00019 -0.00299 -0.00355 -0.00235 -0.00008 91 92 93 94 95 91 3S 0.26955 92 3PX 0.00000 0.05225 93 3PY 0.00000 0.00000 0.08419 94 3PZ 0.00000 0.00000 0.00000 0.07567 95 4XX -0.00549 0.00000 0.00000 0.00000 0.00277 96 4YY 0.00012 0.00000 0.00000 0.00000 -0.00027 97 4ZZ 0.00127 0.00000 0.00000 0.00000 -0.00037 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.03730 0.00234 0.00188 0.05466 -0.00127 102 2S 0.01445 0.00139 0.00164 0.05381 -0.00267 103 13 H 1S 0.03634 0.00478 0.03868 0.01565 -0.00117 104 2S 0.01682 0.00325 0.03716 0.01612 -0.00184 105 14 C 1S 0.00030 -0.00020 -0.00108 -0.00013 0.00000 106 2S 0.00172 0.00286 0.01403 0.00200 -0.00015 107 2PX 0.00995 -0.00105 0.00906 0.00131 -0.00025 108 2PY 0.01886 0.01035 0.01044 0.00424 -0.00019 109 2PZ 0.00286 0.00193 0.00368 -0.00178 0.00000 110 3S -0.00953 0.00210 0.01601 0.00198 -0.00022 111 3PX 0.00889 -0.00296 0.00615 0.00072 -0.00081 112 3PY 0.01296 0.00760 -0.00068 0.00393 0.00000 113 3PZ 0.00226 0.00147 0.00262 -0.00172 -0.00003 114 4XX -0.00105 -0.00017 -0.00014 0.00000 0.00003 115 4YY 0.00262 0.00082 -0.00016 0.00044 -0.00011 116 4ZZ -0.00073 -0.00050 -0.00064 -0.00026 -0.00001 117 4XY 0.00048 -0.00006 0.00018 0.00008 0.00000 118 4XZ 0.00008 0.00000 0.00006 0.00005 0.00000 119 4YZ 0.00020 0.00008 0.00007 0.00027 -0.00002 120 15 H 1S -0.00196 -0.00118 -0.00151 -0.00190 0.00000 121 2S -0.00659 -0.00245 -0.00452 -0.00812 -0.00015 122 16 H 1S -0.00369 0.00008 -0.00137 -0.00007 0.00010 123 2S -0.01294 -0.00167 -0.00431 -0.00021 0.00095 96 97 98 99 100 96 4YY 0.00150 97 4ZZ -0.00008 0.00190 98 4XY 0.00000 0.00000 0.00098 99 4XZ 0.00000 0.00000 0.00000 0.00151 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 101 12 H 1S -0.00095 0.00685 0.00002 0.00095 0.00059 102 2S -0.00268 0.00667 0.00000 0.00029 0.00017 103 13 H 1S 0.00298 -0.00046 0.00106 0.00061 0.00308 104 2S 0.00369 -0.00128 0.00023 0.00017 0.00066 105 14 C 1S -0.00005 0.00000 -0.00005 -0.00001 -0.00002 106 2S 0.00125 -0.00025 0.00089 0.00016 0.00034 107 2PX 0.00130 -0.00005 -0.00004 0.00001 0.00027 108 2PY -0.00040 -0.00037 0.00118 0.00038 0.00050 109 2PZ 0.00060 0.00002 0.00028 0.00007 0.00030 110 3S 0.00178 -0.00072 0.00053 0.00006 0.00021 111 3PX 0.00079 0.00017 0.00002 0.00003 0.00008 112 3PY -0.00010 -0.00088 0.00016 0.00016 0.00004 113 3PZ 0.00036 -0.00024 0.00008 0.00016 0.00026 114 4XX -0.00006 -0.00003 0.00001 0.00000 -0.00002 115 4YY 0.00009 -0.00002 -0.00005 0.00002 -0.00006 116 4ZZ -0.00005 0.00002 -0.00002 0.00000 -0.00001 117 4XY -0.00004 -0.00002 0.00001 0.00000 0.00003 118 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 119 4YZ -0.00005 -0.00001 0.00003 0.00000 -0.00002 120 15 H 1S -0.00001 0.00005 0.00000 0.00001 0.00007 121 2S -0.00039 0.00084 -0.00003 -0.00002 0.00028 122 16 H 1S -0.00001 0.00000 0.00005 0.00000 0.00000 123 2S -0.00034 -0.00015 0.00010 -0.00002 -0.00001 101 102 103 104 105 101 12 H 1S 0.21751 102 2S 0.11627 0.17030 103 13 H 1S -0.00058 -0.00939 0.21755 104 2S -0.00890 -0.02925 0.11181 0.15161 105 14 C 1S 0.00000 0.00015 0.00000 0.00010 2.05105 106 2S -0.00016 -0.00276 -0.00011 -0.00158 -0.01170 107 2PX -0.00002 -0.00039 -0.00001 -0.00012 0.00000 108 2PY -0.00024 -0.00315 -0.00045 -0.00657 0.00000 109 2PZ -0.00029 -0.00493 0.00000 -0.00007 0.00000 110 3S -0.00196 -0.00599 -0.00209 -0.00596 -0.03394 111 3PX 0.00025 0.00067 -0.00022 -0.00073 0.00000 112 3PY -0.00336 -0.00910 -0.00206 -0.00796 0.00000 113 3PZ -0.00091 -0.00543 0.00003 0.00004 0.00000 114 4XX -0.00001 -0.00022 0.00000 -0.00009 -0.00141 115 4YY 0.00000 -0.00033 0.00011 0.00066 -0.00114 116 4ZZ 0.00005 0.00080 0.00000 -0.00017 -0.00140 117 4XY 0.00000 -0.00003 0.00000 -0.00005 0.00000 118 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 119 4YZ 0.00006 0.00021 0.00000 0.00003 0.00000 120 15 H 1S 0.00000 0.00042 -0.00001 -0.00078 -0.00167 121 2S 0.00045 0.00525 -0.00104 -0.00497 -0.00050 122 16 H 1S -0.00001 -0.00068 0.00000 -0.00016 -0.00170 123 2S -0.00046 -0.00123 -0.00027 -0.00091 -0.00073 106 107 108 109 110 106 2S 0.30441 107 2PX 0.00000 0.40073 108 2PY 0.00000 0.00000 0.38234 109 2PZ 0.00000 0.00000 0.00000 0.40191 110 3S 0.22795 0.00000 0.00000 0.00000 0.28089 111 3PX 0.00000 0.09922 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.09729 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.10333 0.00000 114 4XX -0.00030 0.00000 0.00000 0.00000 0.00019 115 4YY -0.00540 0.00000 0.00000 0.00000 -0.00445 116 4ZZ -0.00075 0.00000 0.00000 0.00000 0.00049 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.02703 0.00026 0.00042 0.09640 0.03794 121 2S 0.00869 0.00015 0.00029 0.06142 0.01494 122 16 H 1S 0.02787 0.09066 0.00035 0.00681 0.03365 123 2S 0.01129 0.05780 0.00020 0.00439 0.01090 111 112 113 114 115 111 3PX 0.08076 112 3PY 0.00000 0.08256 113 3PZ 0.00000 0.00000 0.08552 114 4XX 0.00000 0.00000 0.00000 0.00173 115 4YY 0.00000 0.00000 0.00000 -0.00013 0.00154 116 4ZZ 0.00000 0.00000 0.00000 -0.00026 -0.00020 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00020 0.00025 0.06146 -0.00092 -0.00105 121 2S 0.00028 0.00034 0.05854 -0.00265 -0.00254 122 16 H 1S 0.05633 0.00030 0.00414 0.00660 -0.00100 123 2S 0.05472 0.00026 0.00445 0.00606 -0.00226 116 117 118 119 120 116 4ZZ 0.00207 117 4XY 0.00000 0.00074 118 4XZ 0.00000 0.00000 0.00038 119 4YZ 0.00000 0.00000 0.00000 0.00061 120 15 H 1S 0.00781 0.00000 0.00003 0.00006 0.21370 121 2S 0.00717 0.00000 0.00000 0.00001 0.11057 122 16 H 1S -0.00090 0.00009 0.00099 0.00001 -0.00046 123 2S -0.00223 0.00002 0.00020 0.00000 -0.00678 121 122 123 121 2S 0.15563 122 16 H 1S -0.00682 0.21448 123 2S -0.01807 0.11054 0.14816 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.72851 3 2PX 0.74148 4 2PY 0.71159 5 2PZ 0.50595 6 3S 0.28319 7 3PX -0.00031 8 3PY 0.10760 9 3PZ 0.28746 10 4XX 0.01292 11 4YY -0.00219 12 4ZZ -0.02913 13 4XY 0.04797 14 4XZ 0.02266 15 4YZ 0.00972 16 2 O 1S 1.99245 17 2S 0.89939 18 2PX 0.90230 19 2PY 1.10907 20 2PZ 0.86730 21 3S 1.04803 22 3PX 0.44239 23 3PY 0.68568 24 3PZ 0.57883 25 4XX 0.00008 26 4YY -0.01479 27 4ZZ -0.01085 28 4XY 0.00658 29 4XZ 0.00994 30 4YZ 0.00009 31 3 C 1S 1.99217 32 2S 0.67968 33 2PX 0.70421 34 2PY 0.70131 35 2PZ 0.71954 36 3S 0.61317 37 3PX 0.24888 38 3PY 0.31502 39 3PZ 0.35212 40 4XX -0.00274 41 4YY -0.00068 42 4ZZ 0.00723 43 4XY 0.01056 44 4XZ 0.00537 45 4YZ 0.00556 46 4 H 1S 0.52391 47 2S 0.30721 48 5 C 1S 1.99211 49 2S 0.67714 50 2PX 0.69079 51 2PY 0.70636 52 2PZ 0.71068 53 3S 0.60226 54 3PX 0.26842 55 3PY 0.28578 56 3PZ 0.31485 57 4XX -0.00300 58 4YY 0.00261 59 4ZZ 0.00746 60 4XY 0.00982 61 4XZ 0.00462 62 4YZ 0.00406 63 6 H 1S 0.52525 64 2S 0.30326 65 7 H 1S 0.53055 66 2S 0.32600 67 8 H 1S 0.52983 68 2S 0.32728 69 9 N 1S 1.99158 70 2S 0.76656 71 2PX 0.78411 72 2PY 0.79688 73 2PZ 0.97821 74 3S 0.83761 75 3PX 0.33234 76 3PY 0.37881 77 3PZ 0.70990 78 4XX 0.00753 79 4YY 0.01094 80 4ZZ -0.02478 81 4XY 0.01334 82 4XZ 0.00454 83 4YZ 0.00230 84 10 H 1S 0.50462 85 2S 0.17044 86 11 C 1S 1.99203 87 2S 0.68756 88 2PX 0.61641 89 2PY 0.73416 90 2PZ 0.73464 91 3S 0.53443 92 3PX 0.16869 93 3PY 0.28773 94 3PZ 0.31523 95 4XX 0.00400 96 4YY 0.00261 97 4ZZ 0.00638 98 4XY 0.00849 99 4XZ 0.01138 100 4YZ 0.00796 101 12 H 1S 0.53319 102 2S 0.32200 103 13 H 1S 0.53366 104 2S 0.31605 105 14 C 1S 1.99211 106 2S 0.67907 107 2PX 0.71207 108 2PY 0.68689 109 2PZ 0.71325 110 3S 0.60168 111 3PX 0.30354 112 3PY 0.24190 113 3PZ 0.32056 114 4XX 0.00709 115 4YY -0.00502 116 4ZZ 0.00772 117 4XY 0.00695 118 4XZ 0.00308 119 4YZ 0.00577 120 15 H 1S 0.52900 121 2S 0.32303 122 16 H 1S 0.52981 123 2S 0.32540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289903 0.596261 0.342372 -0.027458 -0.016286 -0.025187 2 O 0.596261 8.076990 -0.080298 -0.000343 0.003072 0.002638 3 C 0.342372 -0.080298 5.298453 0.361360 0.293194 0.359183 4 H -0.027458 -0.000343 0.361360 0.557963 -0.034108 -0.025919 5 C -0.016286 0.003072 0.293194 -0.034108 5.069962 -0.030611 6 H -0.025187 0.002638 0.359183 -0.025919 -0.030611 0.545296 7 H 0.002397 -0.000066 -0.025402 -0.006145 0.367938 -0.001455 8 H -0.001931 0.000068 -0.039745 0.005163 0.376150 -0.003933 9 N 0.295335 -0.094298 -0.124235 0.000868 0.004891 0.003950 10 H -0.009736 0.009261 0.009419 -0.000251 -0.000614 -0.000207 11 C -0.012189 0.003401 -0.005511 -0.000003 -0.049825 0.000013 12 H -0.001704 0.000024 0.001114 -0.000008 -0.009495 0.000086 13 H 0.001721 -0.000070 -0.000737 0.000047 0.006103 0.000003 14 C -0.013986 -0.000103 -0.040153 -0.003855 0.369897 0.004694 15 H -0.000338 -0.000045 -0.002401 0.003872 -0.045039 0.000091 16 H 0.000276 0.000002 0.004775 -0.000070 -0.031252 -0.000134 7 8 9 10 11 12 1 C 0.002397 -0.001931 0.295335 -0.009736 -0.012189 -0.001704 2 O -0.000066 0.000068 -0.094298 0.009261 0.003401 0.000024 3 C -0.025402 -0.039745 -0.124235 0.009419 -0.005511 0.001114 4 H -0.006145 0.005163 0.000868 -0.000251 -0.000003 -0.000008 5 C 0.367938 0.376150 0.004891 -0.000614 -0.049825 -0.009495 6 H -0.001455 -0.003933 0.003950 -0.000207 0.000013 0.000086 7 H 0.590143 -0.036651 -0.000120 0.000025 0.005044 -0.000167 8 H -0.036651 0.597618 -0.000538 -0.000104 -0.004045 0.004894 9 N -0.000120 -0.000538 7.101995 0.280944 0.246666 -0.049597 10 H 0.000025 -0.000104 0.280944 0.414930 -0.027996 -0.000326 11 C 0.005044 -0.004045 0.246666 -0.027996 4.899048 0.371426 12 H -0.000167 0.004894 -0.049597 -0.000326 0.371426 0.620349 13 H -0.000155 -0.000001 -0.039441 -0.004056 0.377056 -0.048113 14 C -0.031737 -0.042672 -0.041170 0.004008 0.380363 -0.037035 15 H -0.003892 0.005842 0.000893 -0.000117 -0.038871 0.006124 16 H -0.003210 -0.003005 0.003724 -0.000122 -0.032890 -0.002383 13 14 15 16 1 C 0.001721 -0.013986 -0.000338 0.000276 2 O -0.000070 -0.000103 -0.000045 0.000002 3 C -0.000737 -0.040153 -0.002401 0.004775 4 H 0.000047 -0.003855 0.003872 -0.000070 5 C 0.006103 0.369897 -0.045039 -0.031252 6 H 0.000003 0.004694 0.000091 -0.000134 7 H -0.000155 -0.031737 -0.003892 -0.003210 8 H -0.000001 -0.042672 0.005842 -0.003005 9 N -0.039441 -0.041170 0.000893 0.003724 10 H -0.004056 0.004008 -0.000117 -0.000122 11 C 0.377056 0.380363 -0.038871 -0.032890 12 H -0.048113 -0.037035 0.006124 -0.002383 13 H 0.592770 -0.027268 -0.006800 -0.001348 14 C -0.027268 5.012052 0.374373 0.369254 15 H -0.006800 0.374373 0.590469 -0.032136 16 H -0.001348 0.369254 -0.032136 0.583728 Mulliken atomic charges: 1 1 C 0.580551 2 O -0.516492 3 C -0.351388 4 H 0.168886 5 C -0.273976 6 H 0.171491 7 H 0.143453 8 H 0.142889 9 N -0.589868 10 H 0.324942 11 C -0.111687 12 H 0.144810 13 H 0.150288 14 C -0.276663 15 H 0.147974 16 H 0.144790 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.580551 2 O -0.516492 3 C -0.011011 4 H 0.000000 5 C 0.012366 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.264926 10 H 0.000000 11 C 0.183411 12 H 0.000000 13 H 0.000000 14 C 0.016101 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.024579 2 O -0.806485 3 C 0.009457 4 H -0.019883 5 C 0.116178 6 H -0.008082 7 H -0.046548 8 H -0.045591 9 N -0.668719 10 H 0.161266 11 C 0.416644 12 H -0.094173 13 H -0.058446 14 C 0.093780 15 H -0.037886 16 H -0.036092 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.024579 2 O -0.806485 3 C -0.018507 4 H 0.000000 5 C 0.024039 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.507453 10 H 0.000000 11 C 0.264025 12 H 0.000000 13 H 0.000000 14 C 0.019802 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.8446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9178 Y= -0.6706 Z= 0.1190 Tot= 3.9765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3296 YY= -37.3329 ZZ= -41.8746 XY= 0.2486 XZ= -0.0446 YZ= -0.5756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8173 YY= 6.1795 ZZ= 1.6378 XY= 0.2486 XZ= -0.0446 YZ= -0.5756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2552 YYY= -10.3711 ZZZ= -0.1618 XYY= -5.7644 XXY= -2.8258 XXZ= 0.1049 XZZ= -2.7322 YZZ= 0.3405 YYZ= 0.2634 XYZ= 0.0441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.2500 YYYY= -303.7802 ZZZZ= -76.8114 XXXY= 1.9120 XXXZ= 1.0940 YYYX= 7.8110 YYYZ= -0.1217 ZZZX= 0.1880 ZZZY= -1.6382 XXYY= -136.4199 XXZZ= -100.7692 YYZZ= -68.0398 XXYZ= -0.0342 YYXZ= -2.5530 ZZXY= -0.9288 N-N= 3.126268906643D+02 E-N=-1.383596938623D+03 KE= 3.228699183227D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.09730 29.02679 2 (A)--O -14.35265 21.95568 3 (A)--O -10.27700 15.88649 4 (A)--O -10.23216 15.88615 5 (A)--O -10.19812 15.88456 6 (A)--O -10.19485 15.88508 7 (A)--O -10.19009 15.88406 8 (A)--O -1.01845 2.45072 9 (A)--O -0.91721 2.00662 10 (A)--O -0.80284 1.43775 11 (A)--O -0.74796 1.56544 12 (A)--O -0.65784 1.44290 13 (A)--O -0.61855 1.50717 14 (A)--O -0.55514 1.28711 15 (A)--O -0.50569 1.29600 16 (A)--O -0.47242 1.19967 17 (A)--O -0.45086 1.30349 18 (A)--O -0.44122 1.27055 19 (A)--O -0.42856 1.29006 20 (A)--O -0.41627 1.28657 21 (A)--O -0.39471 1.90890 22 (A)--O -0.35276 1.28661 23 (A)--O -0.34770 1.46116 24 (A)--O -0.33952 1.38186 25 (A)--O -0.33677 1.37836 26 (A)--O -0.24368 1.96986 27 (A)--O -0.23478 2.29535 28 (A)--V 0.03231 1.80089 29 (A)--V 0.07672 1.01114 30 (A)--V 0.11325 0.94848 31 (A)--V 0.11499 1.08045 32 (A)--V 0.12509 1.11382 33 (A)--V 0.15619 1.05963 34 (A)--V 0.15977 1.08769 35 (A)--V 0.16277 1.24644 36 (A)--V 0.17596 1.20686 37 (A)--V 0.18568 1.25154 38 (A)--V 0.19609 1.60432 39 (A)--V 0.21385 1.66383 40 (A)--V 0.23271 1.58797 41 (A)--V 0.25182 1.55608 42 (A)--V 0.27577 1.95766 43 (A)--V 0.33866 1.66444 44 (A)--V 0.41262 2.29550 45 (A)--V 0.49959 1.93203 46 (A)--V 0.51106 1.81962 47 (A)--V 0.51794 2.01655 48 (A)--V 0.53911 1.80882 49 (A)--V 0.55801 1.82474 50 (A)--V 0.60453 2.35950 51 (A)--V 0.62200 2.53729 52 (A)--V 0.63539 2.33758 53 (A)--V 0.65522 2.43955 54 (A)--V 0.67522 2.22771 55 (A)--V 0.69399 3.06152 56 (A)--V 0.71321 2.72363 57 (A)--V 0.74248 2.42074 58 (A)--V 0.77869 2.61425 59 (A)--V 0.79789 2.70492 60 (A)--V 0.82103 2.61945 61 (A)--V 0.83965 2.69545 62 (A)--V 0.86363 2.64412 63 (A)--V 0.86833 2.53617 64 (A)--V 0.88314 2.64561 65 (A)--V 0.89649 2.62410 66 (A)--V 0.92062 2.63302 67 (A)--V 0.93232 2.56663 68 (A)--V 0.94107 2.68263 69 (A)--V 0.95018 2.60074 70 (A)--V 0.95432 2.52199 71 (A)--V 1.02139 2.46847 72 (A)--V 1.05532 2.16572 73 (A)--V 1.07494 3.01106 74 (A)--V 1.11670 2.97499 75 (A)--V 1.14926 2.44674 76 (A)--V 1.29463 2.66441 77 (A)--V 1.32347 2.54951 78 (A)--V 1.38592 2.51134 79 (A)--V 1.42641 2.58261 80 (A)--V 1.45398 2.54799 81 (A)--V 1.50929 2.62205 82 (A)--V 1.55811 2.92802 83 (A)--V 1.62342 2.67699 84 (A)--V 1.65681 2.97717 85 (A)--V 1.73957 2.94178 86 (A)--V 1.75306 3.12361 87 (A)--V 1.80026 2.98706 88 (A)--V 1.81454 2.98722 89 (A)--V 1.84507 3.16389 90 (A)--V 1.86310 3.35531 91 (A)--V 1.89185 3.02969 92 (A)--V 1.91194 3.16028 93 (A)--V 1.93507 3.27091 94 (A)--V 1.96465 3.31696 95 (A)--V 1.99284 3.39810 96 (A)--V 2.00050 3.29231 97 (A)--V 2.04516 3.40388 98 (A)--V 2.11218 3.63355 99 (A)--V 2.16340 3.54905 100 (A)--V 2.18940 3.70867 101 (A)--V 2.24290 3.65407 102 (A)--V 2.28384 3.67932 103 (A)--V 2.34495 3.77194 104 (A)--V 2.36255 3.78934 105 (A)--V 2.39007 3.77917 106 (A)--V 2.40124 3.83116 107 (A)--V 2.48290 3.95838 108 (A)--V 2.54420 4.10432 109 (A)--V 2.57921 4.16063 110 (A)--V 2.63101 4.26283 111 (A)--V 2.65045 4.05040 112 (A)--V 2.70781 4.32744 113 (A)--V 2.71556 4.40923 114 (A)--V 2.93983 4.80792 115 (A)--V 3.02067 5.03926 116 (A)--V 3.12586 4.83564 117 (A)--V 3.91360 10.26463 118 (A)--V 4.03530 10.31603 119 (A)--V 4.15867 10.27426 120 (A)--V 4.27454 10.53298 121 (A)--V 4.41439 10.58634 122 (A)--V 4.50175 10.50738 123 (A)--V 4.59972 10.71378 Total kinetic energy from orbitals= 3.228699183227D+02 Exact polarizability: 68.397 -3.300 61.779 0.201 -0.613 45.750 Approx polarizability: 98.498 -7.210 82.570 -0.004 -0.748 67.749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018271 -0.000011080 0.000010158 2 8 0.000010555 0.000002028 -0.000005686 3 6 0.000012329 0.000008527 0.000005218 4 1 0.000000507 0.000009678 -0.000014363 5 6 0.000001743 -0.000013320 -0.000023328 6 1 0.000014385 0.000009639 -0.000007017 7 1 -0.000006241 0.000001526 0.000001035 8 1 -0.000004545 0.000000336 0.000002685 9 7 0.000031965 0.000045077 0.000001994 10 1 -0.000005405 -0.000010617 0.000024578 11 6 -0.000007640 -0.000019512 -0.000005684 12 1 -0.000002497 -0.000004392 0.000007721 13 1 -0.000001941 -0.000004249 0.000010995 14 6 -0.000005599 -0.000003620 -0.000003668 15 1 -0.000011482 -0.000002624 -0.000002897 16 1 -0.000007863 -0.000007397 -0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045077 RMS 0.000012274 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000018( 1) -0.000011( 17) 0.000010( 33) 2 O 0.000011( 2) 0.000002( 18) -0.000006( 34) 3 C 0.000012( 3) 0.000009( 19) 0.000005( 35) 4 H 0.000001( 4) 0.000010( 20) -0.000014( 36) 5 C 0.000002( 5) -0.000013( 21) -0.000023( 37) 6 H 0.000014( 6) 0.000010( 22) -0.000007( 38) 7 H -0.000006( 7) 0.000002( 23) 0.000001( 39) 8 H -0.000005( 8) 0.000000( 24) 0.000003( 40) 9 N 0.000032( 9) 0.000045( 25) 0.000002( 41) 10 H -0.000005( 10) -0.000011( 26) 0.000025( 42) 11 C -0.000008( 11) -0.000020( 27) -0.000006( 43) 12 H -0.000002( 12) -0.000004( 28) 0.000008( 44) 13 H -0.000002( 13) -0.000004( 29) 0.000011( 45) 14 C -0.000006( 14) -0.000004( 30) -0.000004( 46) 15 H -0.000011( 15) -0.000003( 31) -0.000003( 47) 16 H -0.000008( 16) -0.000007( 32) -0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000045077 RMS 0.000012274 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6268906643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6268906643 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) = -325.943354047 A.U. after 10 cycles Convg = 0.2783D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09454 -14.35155 -10.27491 -10.23488 -10.20249 Alpha occ. eigenvalues -- -10.19778 -10.18962 -1.01580 -0.91668 -0.80491 Alpha occ. eigenvalues -- -0.74920 -0.65914 -0.62009 -0.55592 -0.50732 Alpha occ. eigenvalues -- -0.47388 -0.45172 -0.44219 -0.42973 -0.41707 Alpha occ. eigenvalues -- -0.39342 -0.35499 -0.34933 -0.34152 -0.33649 Alpha occ. eigenvalues -- -0.24217 -0.23199 Alpha virt. eigenvalues -- 0.03377 0.07443 0.11052 0.11425 0.12286 Alpha virt. eigenvalues -- 0.15118 0.15706 0.16064 0.17291 0.18504 Alpha virt. eigenvalues -- 0.19405 0.21257 0.23060 0.24959 0.27513 Alpha virt. eigenvalues -- 0.34017 0.41332 0.49808 0.50873 0.51638 Alpha virt. eigenvalues -- 0.53618 0.55630 0.60483 0.62019 0.63402 Alpha virt. eigenvalues -- 0.65423 0.67504 0.69473 0.71252 0.74240 Alpha virt. eigenvalues -- 0.77833 0.79637 0.81842 0.83872 0.86082 Alpha virt. eigenvalues -- 0.87024 0.88264 0.89730 0.91762 0.93065 Alpha virt. eigenvalues -- 0.93713 0.94974 0.95423 1.02185 1.05349 Alpha virt. eigenvalues -- 1.07769 1.12009 1.14871 1.29431 1.32379 Alpha virt. eigenvalues -- 1.38620 1.42614 1.45386 1.50774 1.55782 Alpha virt. eigenvalues -- 1.62081 1.65691 1.73960 1.75235 1.80034 Alpha virt. eigenvalues -- 1.81582 1.84522 1.86172 1.89345 1.91125 Alpha virt. eigenvalues -- 1.93370 1.96480 1.99167 2.00082 2.04430 Alpha virt. eigenvalues -- 2.11140 2.16257 2.18896 2.24149 2.28351 Alpha virt. eigenvalues -- 2.34334 2.35947 2.38867 2.40055 2.48336 Alpha virt. eigenvalues -- 2.54198 2.57955 2.63029 2.65262 2.70503 Alpha virt. eigenvalues -- 2.71545 2.94196 3.02319 3.12767 3.91425 Alpha virt. eigenvalues -- 4.03834 4.15688 4.27324 4.41312 4.49867 Alpha virt. eigenvalues -- 4.60073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291782 0.597375 0.340560 -0.027164 -0.015849 -0.024515 2 O 0.597375 8.064948 -0.079877 -0.000421 0.003090 0.002603 3 C 0.340560 -0.079877 5.301516 0.361886 0.291303 0.360055 4 H -0.027164 -0.000421 0.361886 0.556236 -0.034689 -0.025363 5 C -0.015849 0.003090 0.291303 -0.034689 5.073661 -0.030610 6 H -0.024515 0.002603 0.360055 -0.025363 -0.030610 0.538472 7 H 0.002361 -0.000067 -0.025290 -0.006169 0.366647 -0.001470 8 H -0.001910 0.000069 -0.039237 0.005156 0.375721 -0.003908 9 N 0.290943 -0.093900 -0.126052 0.000994 0.005218 0.003913 10 H -0.008981 0.009222 0.009393 -0.000246 -0.000603 -0.000202 11 C -0.011966 0.003452 -0.005178 -0.000003 -0.049828 0.000011 12 H -0.001653 0.000026 0.001132 -0.000009 -0.009713 0.000087 13 H 0.001662 -0.000071 -0.000766 0.000048 0.006179 0.000003 14 C -0.013718 -0.000101 -0.040079 -0.003966 0.369421 0.004679 15 H -0.000394 -0.000046 -0.002245 0.003863 -0.044898 0.000090 16 H 0.000272 0.000002 0.004839 -0.000071 -0.031833 -0.000135 7 8 9 10 11 12 1 C 0.002361 -0.001910 0.290943 -0.008981 -0.011966 -0.001653 2 O -0.000067 0.000069 -0.093900 0.009222 0.003452 0.000026 3 C -0.025290 -0.039237 -0.126052 0.009393 -0.005178 0.001132 4 H -0.006169 0.005156 0.000994 -0.000246 -0.000003 -0.000009 5 C 0.366647 0.375721 0.005218 -0.000603 -0.049828 -0.009713 6 H -0.001470 -0.003908 0.003913 -0.000202 0.000011 0.000087 7 H 0.597714 -0.037298 -0.000138 0.000025 0.005083 -0.000170 8 H -0.037298 0.599396 -0.000504 -0.000102 -0.004078 0.004915 9 N -0.000138 -0.000504 7.105413 0.281355 0.249535 -0.049748 10 H 0.000025 -0.000102 0.281355 0.410217 -0.027893 -0.000306 11 C 0.005083 -0.004078 0.249535 -0.027893 4.894445 0.370090 12 H -0.000170 0.004915 -0.049748 -0.000306 0.370090 0.626493 13 H -0.000158 -0.000002 -0.039591 -0.004041 0.376155 -0.049244 14 C -0.032264 -0.042946 -0.041554 0.003979 0.380663 -0.037474 15 H -0.003941 0.005880 0.001053 -0.000114 -0.038534 0.006205 16 H -0.003246 -0.003036 0.003790 -0.000122 -0.033417 -0.002335 13 14 15 16 1 C 0.001662 -0.013718 -0.000394 0.000272 2 O -0.000071 -0.000101 -0.000046 0.000002 3 C -0.000766 -0.040079 -0.002245 0.004839 4 H 0.000048 -0.003966 0.003863 -0.000071 5 C 0.006179 0.369421 -0.044898 -0.031833 6 H 0.000003 0.004679 0.000090 -0.000135 7 H -0.000158 -0.032264 -0.003941 -0.003246 8 H -0.000002 -0.042946 0.005880 -0.003036 9 N -0.039591 -0.041554 0.001053 0.003790 10 H -0.004041 0.003979 -0.000114 -0.000122 11 C 0.376155 0.380663 -0.038534 -0.033417 12 H -0.049244 -0.037474 0.006205 -0.002335 13 H 0.598974 -0.027365 -0.006938 -0.001364 14 C -0.027365 5.015765 0.373718 0.366548 15 H -0.006938 0.373718 0.592394 -0.033149 16 H -0.001364 0.366548 -0.033149 0.598568 Mulliken atomic charges: 1 1 C 0.581194 2 O -0.506305 3 C -0.351960 4 H 0.169920 5 C -0.273217 6 H 0.176291 7 H 0.138378 8 H 0.141883 9 N -0.590728 10 H 0.328419 11 C -0.108537 12 H 0.141702 13 H 0.146521 14 C -0.275305 15 H 0.147053 16 H 0.134690 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.581194 2 O -0.506305 3 C -0.005749 4 H 0.000000 5 C 0.007045 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.262309 10 H 0.000000 11 C 0.179686 12 H 0.000000 13 H 0.000000 14 C 0.006438 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.023490 2 O -0.792681 3 C 0.007313 4 H -0.018753 5 C 0.117688 6 H -0.003730 7 H -0.051533 8 H -0.046916 9 N -0.672148 10 H 0.165345 11 C 0.420918 12 H -0.098470 13 H -0.062684 14 C 0.096906 15 H -0.039401 16 H -0.045344 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.023490 2 O -0.792681 3 C -0.015170 4 H 0.000000 5 C 0.019239 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.506804 10 H 0.000000 11 C 0.259764 12 H 0.000000 13 H 0.000000 14 C 0.012161 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.9575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5887 Y= -0.6548 Z= 0.1179 Tot= 3.6499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4042 YY= -37.3778 ZZ= -41.9068 XY= 0.2359 XZ= -0.0566 YZ= -0.5712 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8413 YY= 6.1851 ZZ= 1.6561 XY= 0.2359 XZ= -0.0566 YZ= -0.5712 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8592 YYY= -10.3191 ZZZ= -0.1921 XYY= -6.3370 XXY= -2.8149 XXZ= 0.1010 XZZ= -2.9498 YZZ= 0.3905 YYZ= 0.2901 XYZ= 0.0416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -595.3766 YYYY= -304.0868 ZZZZ= -76.9630 XXXY= 1.9225 XXXZ= 1.0741 YYYX= 7.6698 YYYZ= -0.1070 ZZZX= 0.1547 ZZZY= -1.6211 XXYY= -136.8467 XXZZ= -100.9367 YYZZ= -68.1046 XXYZ= -0.0331 YYXZ= -2.5955 ZZXY= -0.9220 N-N= 3.126268906643D+02 E-N=-1.383562157568D+03 KE= 3.228683250783D+02 Exact polarizability: 68.618 -3.268 61.751 0.234 -0.620 45.796 Approx polarizability: 98.971 -7.115 82.456 0.049 -0.757 67.820 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003001869 0.000814367 0.000228606 2 8 0.002632965 0.000137052 -0.000060014 3 6 -0.000082894 0.000242402 -0.000121496 4 1 -0.000003928 0.000022937 0.000059256 5 6 -0.000180874 -0.000033401 -0.000030004 6 1 0.000079241 -0.000070072 -0.000067441 7 1 0.000093589 0.000171472 -0.000050380 8 1 0.000005997 -0.000063208 0.000060838 9 7 0.001475630 -0.001099226 -0.000232236 10 1 -0.000137812 -0.000034754 0.000002789 11 6 -0.001254412 0.000096478 -0.000031714 12 1 0.000222743 0.000003062 0.000199121 13 1 0.000074330 -0.000147653 -0.000056020 14 6 -0.000167626 0.000012106 0.000028075 15 1 -0.000101099 0.000004952 -0.000036960 16 1 0.000346016 -0.000056514 0.000107582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003001869 RMS 0.000680128 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6268906643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6268906643 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) = -325.949179339 A.U. after 10 cycles Convg = 0.2697D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10009 -14.35378 -10.27910 -10.22946 -10.19376 Alpha occ. eigenvalues -- -10.19194 -10.19057 -1.02114 -0.91779 -0.80084 Alpha occ. eigenvalues -- -0.74674 -0.65656 -0.61710 -0.55434 -0.50414 Alpha occ. eigenvalues -- -0.47111 -0.45019 -0.44050 -0.42712 -0.41555 Alpha occ. eigenvalues -- -0.39603 -0.35079 -0.34590 -0.33762 -0.33647 Alpha occ. eigenvalues -- -0.24521 -0.23752 Alpha virt. eigenvalues -- 0.03075 0.07854 0.11425 0.11719 0.12729 Alpha virt. eigenvalues -- 0.16105 0.16226 0.16546 0.17878 0.18663 Alpha virt. eigenvalues -- 0.19825 0.21522 0.23473 0.25415 0.27652 Alpha virt. eigenvalues -- 0.33719 0.41192 0.50098 0.51320 0.51963 Alpha virt. eigenvalues -- 0.54198 0.55975 0.60414 0.62360 0.63693 Alpha virt. eigenvalues -- 0.65607 0.67535 0.69322 0.71422 0.74255 Alpha virt. eigenvalues -- 0.77909 0.79933 0.82357 0.84022 0.86590 Alpha virt. eigenvalues -- 0.86653 0.88385 0.89608 0.92362 0.93315 Alpha virt. eigenvalues -- 0.94525 0.95127 0.95463 1.02083 1.05713 Alpha virt. eigenvalues -- 1.07230 1.11335 1.14989 1.29491 1.32316 Alpha virt. eigenvalues -- 1.38556 1.42662 1.45420 1.51082 1.55839 Alpha virt. eigenvalues -- 1.62605 1.65669 1.73946 1.75373 1.79980 Alpha virt. eigenvalues -- 1.81353 1.84500 1.86440 1.89014 1.91272 Alpha virt. eigenvalues -- 1.93650 1.96451 1.99351 2.00068 2.04605 Alpha virt. eigenvalues -- 2.11293 2.16422 2.18987 2.24430 2.28417 Alpha virt. eigenvalues -- 2.34652 2.36560 2.39147 2.40197 2.48245 Alpha virt. eigenvalues -- 2.54640 2.57886 2.63164 2.64832 2.71045 Alpha virt. eigenvalues -- 2.71588 2.93763 3.01821 3.12405 3.91293 Alpha virt. eigenvalues -- 4.03224 4.16040 4.27586 4.41567 4.50481 Alpha virt. eigenvalues -- 4.59873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288345 0.594983 0.344119 -0.027763 -0.016713 -0.025874 2 O 0.594983 8.089134 -0.080702 -0.000265 0.003054 0.002671 3 C 0.344119 -0.080702 5.295782 0.360823 0.294788 0.358246 4 H -0.027763 -0.000265 0.360823 0.559709 -0.033524 -0.026484 5 C -0.016713 0.003054 0.294788 -0.033524 5.066742 -0.030605 6 H -0.025874 0.002671 0.358246 -0.026484 -0.030605 0.552225 7 H 0.002430 -0.000066 -0.025501 -0.006122 0.369139 -0.001441 8 H -0.001952 0.000066 -0.040248 0.005171 0.376557 -0.003959 9 N 0.299732 -0.094685 -0.122443 0.000741 0.004564 0.003987 10 H -0.010514 0.009297 0.009444 -0.000255 -0.000625 -0.000212 11 C -0.012421 0.003350 -0.005833 -0.000003 -0.049822 0.000016 12 H -0.001754 0.000022 0.001096 -0.000006 -0.009288 0.000085 13 H 0.001778 -0.000070 -0.000709 0.000046 0.006031 0.000003 14 C -0.014257 -0.000105 -0.040218 -0.003742 0.370295 0.004710 15 H -0.000285 -0.000045 -0.002549 0.003883 -0.045190 0.000091 16 H 0.000281 0.000002 0.004711 -0.000070 -0.030678 -0.000133 7 8 9 10 11 12 1 C 0.002430 -0.001952 0.299732 -0.010514 -0.012421 -0.001754 2 O -0.000066 0.000066 -0.094685 0.009297 0.003350 0.000022 3 C -0.025501 -0.040248 -0.122443 0.009444 -0.005833 0.001096 4 H -0.006122 0.005171 0.000741 -0.000255 -0.000003 -0.000006 5 C 0.369139 0.376557 0.004564 -0.000625 -0.049822 -0.009288 6 H -0.001441 -0.003959 0.003987 -0.000212 0.000016 0.000085 7 H 0.582692 -0.036016 -0.000102 0.000025 0.005007 -0.000165 8 H -0.036016 0.595852 -0.000571 -0.000105 -0.004019 0.004875 9 N -0.000102 -0.000571 7.098677 0.280496 0.243634 -0.049442 10 H 0.000025 -0.000105 0.280496 0.419717 -0.028097 -0.000346 11 C 0.005007 -0.004019 0.243634 -0.028097 4.904106 0.372672 12 H -0.000165 0.004875 -0.049442 -0.000346 0.372672 0.614327 13 H -0.000151 0.000000 -0.039286 -0.004072 0.377896 -0.047012 14 C -0.031216 -0.042396 -0.040783 0.004037 0.379958 -0.036605 15 H -0.003846 0.005806 0.000738 -0.000120 -0.039207 0.006045 16 H -0.003174 -0.002971 0.003657 -0.000122 -0.032361 -0.002423 13 14 15 16 1 C 0.001778 -0.014257 -0.000285 0.000281 2 O -0.000070 -0.000105 -0.000045 0.000002 3 C -0.000709 -0.040218 -0.002549 0.004711 4 H 0.000046 -0.003742 0.003883 -0.000070 5 C 0.006031 0.370295 -0.045190 -0.030678 6 H 0.000003 0.004710 0.000091 -0.000133 7 H -0.000151 -0.031216 -0.003846 -0.003174 8 H 0.000000 -0.042396 0.005806 -0.002971 9 N -0.039286 -0.040783 0.000738 0.003657 10 H -0.004072 0.004037 -0.000120 -0.000122 11 C 0.377896 0.379958 -0.039207 -0.032361 12 H -0.047012 -0.036605 0.006045 -0.002423 13 H 0.586658 -0.027159 -0.006668 -0.001335 14 C -0.027159 5.008759 0.375019 0.371665 15 H -0.006668 0.375019 0.588553 -0.031133 16 H -0.001335 0.371665 -0.031133 0.569295 Mulliken atomic charges: 1 1 C 0.579864 2 O -0.526640 3 C -0.350805 4 H 0.167861 5 C -0.274724 6 H 0.166671 7 H 0.148507 8 H 0.143909 9 N -0.588915 10 H 0.321454 11 C -0.114877 12 H 0.147915 13 H 0.154049 14 C -0.277962 15 H 0.148906 16 H 0.154788 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.579864 2 O -0.526640 3 C -0.016273 4 H 0.000000 5 C 0.017692 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.267461 10 H 0.000000 11 C 0.187087 12 H 0.000000 13 H 0.000000 14 C 0.025732 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.025807 2 O -0.820294 3 C 0.011509 4 H -0.020998 5 C 0.114583 6 H -0.012468 7 H -0.041563 8 H -0.044242 9 N -0.665180 10 H 0.157173 11 C 0.412298 12 H -0.089902 13 H -0.054212 14 C 0.090743 15 H -0.036325 16 H -0.026929 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.025807 2 O -0.820294 3 C -0.021956 4 H 0.000000 5 C 0.028778 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.508008 10 H 0.000000 11 C 0.268184 12 H 0.000000 13 H 0.000000 14 C 0.027489 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.7349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2458 Y= -0.6865 Z= 0.1199 Tot= 4.3026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2578 YY= -37.2889 ZZ= -41.8428 XY= 0.2615 XZ= -0.0328 YZ= -0.5800 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7947 YY= 6.1743 ZZ= 1.6204 XY= 0.2615 XZ= -0.0328 YZ= -0.5800 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.6378 YYY= -10.4238 ZZZ= -0.1319 XYY= -5.1935 XXY= -2.8365 XXZ= 0.1079 XZZ= -2.5153 YZZ= 0.2907 YYZ= 0.2365 XYZ= 0.0470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -593.1713 YYYY= -303.4857 ZZZZ= -76.6616 XXXY= 1.9027 XXXZ= 1.1117 YYYX= 7.9523 YYYZ= -0.1367 ZZZX= 0.2204 ZZZY= -1.6547 XXYY= -136.0005 XXZZ= -100.6047 YYZZ= -67.9766 XXYZ= -0.0349 YYXZ= -2.5102 ZZXY= -0.9347 N-N= 3.126268906643D+02 E-N=-1.383631347138D+03 KE= 3.228715225117D+02 Exact polarizability: 68.190 -3.332 61.807 0.170 -0.606 45.701 Approx polarizability: 98.058 -7.308 82.694 -0.053 -0.740 67.681 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002999609 -0.000844399 -0.000201836 2 8 -0.002675456 -0.000119816 0.000055198 3 6 0.000067771 -0.000221960 0.000096972 4 1 0.000033054 -0.000021253 -0.000082038 5 6 0.000234474 0.000038584 0.000061643 6 1 -0.000076690 0.000103452 0.000050664 7 1 -0.000083640 -0.000177697 0.000045874 8 1 -0.000010390 0.000053483 -0.000058727 9 7 -0.001474280 0.001161701 0.000135453 10 1 0.000079093 0.000014442 0.000019831 11 6 0.001262425 -0.000109949 0.000070375 12 1 -0.000228753 -0.000008948 -0.000181246 13 1 -0.000087381 0.000138689 0.000061872 14 6 0.000152478 -0.000019171 -0.000029101 15 1 0.000112024 -0.000027223 0.000041973 16 1 -0.000304338 0.000040067 -0.000086907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999609 RMS 0.000685279 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6268906643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6268906643 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) = -325.946753398 A.U. after 9 cycles Convg = 0.6852D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09686 -14.35079 -10.27685 -10.22945 -10.19825 Alpha occ. eigenvalues -- -10.19771 -10.19305 -1.01794 -0.91564 -0.80413 Alpha occ. eigenvalues -- -0.74799 -0.65821 -0.61879 -0.55500 -0.50448 Alpha occ. eigenvalues -- -0.47215 -0.45083 -0.44252 -0.42952 -0.41655 Alpha occ. eigenvalues -- -0.39456 -0.35276 -0.34876 -0.34054 -0.33820 Alpha occ. eigenvalues -- -0.24222 -0.23452 Alpha virt. eigenvalues -- 0.03205 0.07785 0.11251 0.11684 0.12545 Alpha virt. eigenvalues -- 0.15550 0.15624 0.16334 0.17729 0.18281 Alpha virt. eigenvalues -- 0.19702 0.21381 0.23154 0.25048 0.27445 Alpha virt. eigenvalues -- 0.33878 0.41245 0.49956 0.51139 0.51834 Alpha virt. eigenvalues -- 0.53867 0.55663 0.60312 0.62170 0.63626 Alpha virt. eigenvalues -- 0.65381 0.67466 0.69368 0.71296 0.74310 Alpha virt. eigenvalues -- 0.77779 0.79852 0.82310 0.83810 0.86312 Alpha virt. eigenvalues -- 0.86762 0.88261 0.89838 0.92055 0.93262 Alpha virt. eigenvalues -- 0.93864 0.94952 0.95343 1.02084 1.05576 Alpha virt. eigenvalues -- 1.07499 1.11676 1.14952 1.29455 1.32443 Alpha virt. eigenvalues -- 1.38641 1.42555 1.45470 1.50867 1.55861 Alpha virt. eigenvalues -- 1.62260 1.65666 1.73949 1.75280 1.80024 Alpha virt. eigenvalues -- 1.81460 1.84443 1.86297 1.89189 1.91160 Alpha virt. eigenvalues -- 1.93406 1.96497 1.99207 2.00071 2.04490 Alpha virt. eigenvalues -- 2.11241 2.16317 2.19041 2.24244 2.28319 Alpha virt. eigenvalues -- 2.34508 2.36230 2.38949 2.40045 2.48276 Alpha virt. eigenvalues -- 2.54356 2.57895 2.63132 2.65070 2.70803 Alpha virt. eigenvalues -- 2.71522 2.94046 3.02074 3.12639 3.91550 Alpha virt. eigenvalues -- 4.03552 4.15713 4.27464 4.41390 4.50204 Alpha virt. eigenvalues -- 4.59841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286525 0.596409 0.339970 -0.027272 -0.015943 -0.025117 2 O 0.596409 8.077571 -0.080519 -0.000283 0.003051 0.002861 3 C 0.339970 -0.080519 5.305371 0.360468 0.291882 0.357285 4 H -0.027272 -0.000283 0.360468 0.563310 -0.034045 -0.026919 5 C -0.015943 0.003051 0.291882 -0.034045 5.073629 -0.030849 6 H -0.025117 0.002861 0.357285 -0.026919 -0.030849 0.555280 7 H 0.002407 -0.000068 -0.025887 -0.006266 0.365607 -0.001471 8 H -0.001971 0.000071 -0.039705 0.005217 0.375734 -0.003979 9 N 0.299749 -0.094205 -0.125092 0.000853 0.005072 0.003972 10 H -0.010133 0.008802 0.009290 -0.000245 -0.000597 -0.000205 11 C -0.012166 0.003397 -0.005454 -0.000014 -0.049733 0.000002 12 H -0.001696 0.000024 0.001136 -0.000010 -0.009708 0.000089 13 H 0.001752 -0.000069 -0.000730 0.000047 0.006075 0.000003 14 C -0.014052 -0.000104 -0.040036 -0.003841 0.369710 0.004737 15 H -0.000333 -0.000046 -0.002405 0.003849 -0.045696 0.000096 16 H 0.000267 0.000002 0.004812 -0.000071 -0.031586 -0.000136 7 8 9 10 11 12 1 C 0.002407 -0.001971 0.299749 -0.010133 -0.012166 -0.001696 2 O -0.000068 0.000071 -0.094205 0.008802 0.003397 0.000024 3 C -0.025887 -0.039705 -0.125092 0.009290 -0.005454 0.001136 4 H -0.006266 0.005217 0.000853 -0.000245 -0.000014 -0.000010 5 C 0.365607 0.375734 0.005072 -0.000597 -0.049733 -0.009708 6 H -0.001471 -0.003979 0.003972 -0.000205 0.000002 0.000089 7 H 0.603034 -0.037625 -0.000125 0.000025 0.005081 -0.000170 8 H -0.037625 0.598815 -0.000540 -0.000101 -0.003937 0.004890 9 N -0.000125 -0.000540 7.094452 0.283347 0.246612 -0.049243 10 H 0.000025 -0.000101 0.283347 0.406623 -0.027700 -0.000326 11 C 0.005081 -0.003937 0.246612 -0.027700 4.895723 0.372251 12 H -0.000170 0.004890 -0.049243 -0.000326 0.372251 0.615017 13 H -0.000154 -0.000004 -0.038905 -0.003943 0.378989 -0.046614 14 C -0.032018 -0.042084 -0.041132 0.003994 0.380738 -0.037266 15 H -0.003934 0.005859 0.000959 -0.000113 -0.038561 0.006081 16 H -0.003225 -0.003008 0.003694 -0.000119 -0.032459 -0.002334 13 14 15 16 1 C 0.001752 -0.014052 -0.000333 0.000267 2 O -0.000069 -0.000104 -0.000046 0.000002 3 C -0.000730 -0.040036 -0.002405 0.004812 4 H 0.000047 -0.003841 0.003849 -0.000071 5 C 0.006075 0.369710 -0.045696 -0.031586 6 H 0.000003 0.004737 0.000096 -0.000136 7 H -0.000154 -0.032018 -0.003934 -0.003225 8 H -0.000004 -0.042084 0.005859 -0.003008 9 N -0.038905 -0.041132 0.000959 0.003694 10 H -0.003943 0.003994 -0.000113 -0.000119 11 C 0.378989 0.380738 -0.038561 -0.032459 12 H -0.046614 -0.037266 0.006081 -0.002334 13 H 0.580446 -0.027259 -0.006726 -0.001382 14 C -0.027259 5.011746 0.374424 0.369513 15 H -0.006726 0.374424 0.591008 -0.032055 16 H -0.001382 0.369513 -0.032055 0.582572 Mulliken atomic charges: 1 1 C 0.581604 2 O -0.516894 3 C -0.350386 4 H 0.165221 5 C -0.272603 6 H 0.164350 7 H 0.134789 8 H 0.142367 9 N -0.589470 10 H 0.331402 11 C -0.112770 12 H 0.147878 13 H 0.158475 14 C -0.277072 15 H 0.147592 16 H 0.145515 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.581604 2 O -0.516894 3 C -0.020816 4 H 0.000000 5 C 0.004554 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.258067 10 H 0.000000 11 C 0.193584 12 H 0.000000 13 H 0.000000 14 C 0.016036 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.025196 2 O -0.808037 3 C 0.012265 4 H -0.023729 5 C 0.118577 6 H -0.014376 7 H -0.054627 8 H -0.046694 9 N -0.669091 10 H 0.168650 11 C 0.412331 12 H -0.090303 13 H -0.050161 14 C 0.093457 15 H -0.038119 16 H -0.035338 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.025196 2 O -0.808037 3 C -0.025841 4 H 0.000000 5 C 0.017255 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.500441 10 H 0.000000 11 C 0.271867 12 H 0.000000 13 H 0.000000 14 C 0.020000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.8736 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9337 Y= -0.9672 Z= 0.1219 Tot= 4.0527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3415 YY= -37.3522 ZZ= -41.8823 XY= 0.1454 XZ= -0.0423 YZ= -0.5748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8162 YY= 6.1731 ZZ= 1.6430 XY= 0.1454 XZ= -0.0423 YZ= -0.5748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.3325 YYY= -12.0890 ZZZ= -0.1211 XYY= -5.7545 XXY= -3.4921 XXZ= 0.0995 XZZ= -2.6878 YZZ= 0.1010 YYZ= 0.2338 XYZ= 0.0706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.2878 YYYY= -304.0208 ZZZZ= -76.8522 XXXY= 1.3894 XXXZ= 1.1032 YYYX= 7.0626 YYYZ= -0.1334 ZZZX= 0.2043 ZZZY= -1.6483 XXYY= -136.4967 XXZZ= -100.7558 YYZZ= -68.0743 XXYZ= -0.0207 YYXZ= -2.5892 ZZXY= -1.0410 N-N= 3.126268906643D+02 E-N=-1.383590778557D+03 KE= 3.228687310692D+02 Exact polarizability: 68.431 -3.327 61.758 0.194 -0.614 45.756 Approx polarizability: 98.622 -7.305 82.602 -0.017 -0.740 67.760 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518132 -0.002377106 0.000133017 2 8 -0.000300256 0.001185899 -0.000029538 3 6 0.000176965 0.000273279 -0.000104605 4 1 0.000084436 -0.000049695 -0.000102264 5 6 -0.000039482 -0.000168106 -0.000016052 6 1 -0.000114270 0.000054570 0.000133484 7 1 0.000176477 0.000267327 -0.000074365 8 1 -0.000041554 -0.000068860 0.000028865 9 7 -0.000506903 0.001500162 0.000115323 10 1 0.000012066 -0.000269103 -0.000101226 11 6 0.000299737 -0.000384007 0.000011951 12 1 -0.000095191 -0.000039003 -0.000157746 13 1 -0.000091804 0.000228111 0.000184224 14 6 -0.000043225 -0.000122471 -0.000005997 15 1 0.000006315 0.000011025 -0.000020444 16 1 -0.000041443 -0.000042023 0.000005372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377106 RMS 0.000473075 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6268906643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6268906643 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) = -325.945756347 A.U. after 9 cycles Convg = 0.6450D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09776 -14.35453 -10.27717 -10.23490 -10.19802 Alpha occ. eigenvalues -- -10.19200 -10.18714 -1.01899 -0.91881 -0.80165 Alpha occ. eigenvalues -- -0.74796 -0.65753 -0.61830 -0.55531 -0.50703 Alpha occ. eigenvalues -- -0.47290 -0.45082 -0.43993 -0.42759 -0.41601 Alpha occ. eigenvalues -- -0.39487 -0.35281 -0.34667 -0.33838 -0.33519 Alpha occ. eigenvalues -- -0.24521 -0.23499 Alpha virt. eigenvalues -- 0.03252 0.07469 0.11245 0.11424 0.12500 Alpha virt. eigenvalues -- 0.15623 0.16245 0.16355 0.17496 0.18855 Alpha virt. eigenvalues -- 0.19533 0.21417 0.23389 0.25335 0.27709 Alpha virt. eigenvalues -- 0.33853 0.41280 0.49952 0.51062 0.51738 Alpha virt. eigenvalues -- 0.53964 0.55935 0.60599 0.62224 0.63450 Alpha virt. eigenvalues -- 0.65669 0.67580 0.69425 0.71354 0.74185 Alpha virt. eigenvalues -- 0.77959 0.79711 0.81888 0.84103 0.86386 Alpha virt. eigenvalues -- 0.86912 0.88340 0.89519 0.92016 0.93159 Alpha virt. eigenvalues -- 0.94378 0.95008 0.95688 1.02191 1.05490 Alpha virt. eigenvalues -- 1.07489 1.11663 1.14903 1.29469 1.32251 Alpha virt. eigenvalues -- 1.38540 1.42723 1.45326 1.50988 1.55761 Alpha virt. eigenvalues -- 1.62421 1.65698 1.73964 1.75327 1.80026 Alpha virt. eigenvalues -- 1.81445 1.84570 1.86321 1.89181 1.91224 Alpha virt. eigenvalues -- 1.93605 1.96433 1.99361 2.00027 2.04545 Alpha virt. eigenvalues -- 2.11192 2.16362 2.18839 2.24333 2.28446 Alpha virt. eigenvalues -- 2.34476 2.36280 2.39056 2.40216 2.48301 Alpha virt. eigenvalues -- 2.54482 2.57950 2.63067 2.65019 2.70745 Alpha virt. eigenvalues -- 2.71606 2.93920 3.02059 3.12532 3.91169 Alpha virt. eigenvalues -- 4.03508 4.16017 4.27442 4.41483 4.50150 Alpha virt. eigenvalues -- 4.60103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.293635 0.596070 0.344529 -0.027638 -0.016599 -0.025244 2 O 0.596070 8.076436 -0.080094 -0.000401 0.003093 0.002422 3 C 0.344529 -0.080094 5.292022 0.362206 0.294423 0.360920 4 H -0.027638 -0.000401 0.362206 0.552663 -0.034163 -0.024938 5 C -0.016599 0.003093 0.294423 -0.034163 5.066737 -0.030369 6 H -0.025244 0.002422 0.360920 -0.024938 -0.030369 0.535517 7 H 0.002386 -0.000065 -0.024921 -0.006026 0.370049 -0.001441 8 H -0.001891 0.000065 -0.039788 0.005109 0.376563 -0.003887 9 N 0.290822 -0.094405 -0.123350 0.000881 0.004700 0.003927 10 H -0.009313 0.009736 0.009550 -0.000257 -0.000632 -0.000209 11 C -0.012218 0.003405 -0.005574 0.000008 -0.049915 0.000025 12 H -0.001713 0.000025 0.001090 -0.000006 -0.009276 0.000083 13 H 0.001688 -0.000072 -0.000744 0.000047 0.006130 0.000003 14 C -0.013932 -0.000102 -0.040256 -0.003868 0.369865 0.004652 15 H -0.000343 -0.000045 -0.002396 0.003895 -0.044382 0.000086 16 H 0.000286 0.000002 0.004739 -0.000070 -0.030918 -0.000132 7 8 9 10 11 12 1 C 0.002386 -0.001891 0.290822 -0.009313 -0.012218 -0.001713 2 O -0.000065 0.000065 -0.094405 0.009736 0.003405 0.000025 3 C -0.024921 -0.039788 -0.123350 0.009550 -0.005574 0.001090 4 H -0.006026 0.005109 0.000881 -0.000257 0.000008 -0.000006 5 C 0.370049 0.376563 0.004700 -0.000632 -0.049915 -0.009276 6 H -0.001441 -0.003887 0.003927 -0.000209 0.000025 0.000083 7 H 0.577559 -0.035692 -0.000114 0.000025 0.005007 -0.000164 8 H -0.035692 0.596418 -0.000537 -0.000106 -0.004147 0.004900 9 N -0.000114 -0.000537 7.109760 0.278332 0.246693 -0.049957 10 H 0.000025 -0.000106 0.278332 0.423494 -0.028286 -0.000327 11 C 0.005007 -0.004147 0.246693 -0.028286 4.902822 0.370581 12 H -0.000164 0.004900 -0.049957 -0.000327 0.370581 0.625718 13 H -0.000155 0.000002 -0.039977 -0.004174 0.374917 -0.049638 14 C -0.031448 -0.043262 -0.041201 0.004021 0.379765 -0.036805 15 H -0.003850 0.005827 0.000824 -0.000121 -0.039176 0.006168 16 H -0.003195 -0.003003 0.003754 -0.000125 -0.033323 -0.002434 13 14 15 16 1 C 0.001688 -0.013932 -0.000343 0.000286 2 O -0.000072 -0.000102 -0.000045 0.000002 3 C -0.000744 -0.040256 -0.002396 0.004739 4 H 0.000047 -0.003868 0.003895 -0.000070 5 C 0.006130 0.369865 -0.044382 -0.030918 6 H 0.000003 0.004652 0.000086 -0.000132 7 H -0.000155 -0.031448 -0.003850 -0.003195 8 H 0.000002 -0.043262 0.005827 -0.003003 9 N -0.039977 -0.041201 0.000824 0.003754 10 H -0.004174 0.004021 -0.000121 -0.000125 11 C 0.374917 0.379765 -0.039176 -0.033323 12 H -0.049638 -0.036805 0.006168 -0.002434 13 H 0.605383 -0.027261 -0.006873 -0.001313 14 C -0.027261 5.012796 0.374303 0.368989 15 H -0.006873 0.374303 0.589933 -0.032221 16 H -0.001313 0.368989 -0.032221 0.584883 Mulliken atomic charges: 1 1 C 0.579474 2 O -0.516069 3 C -0.352357 4 H 0.172557 5 C -0.275306 6 H 0.178585 7 H 0.152045 8 H 0.143429 9 N -0.590153 10 H 0.318392 11 C -0.110584 12 H 0.141753 13 H 0.142037 14 C -0.276257 15 H 0.148373 16 H 0.144080 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.579474 2 O -0.516069 3 C -0.001216 4 H 0.000000 5 C 0.020168 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.271761 10 H 0.000000 11 C 0.173207 12 H 0.000000 13 H 0.000000 14 C 0.016196 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.024057 2 O -0.804973 3 C 0.006614 4 H -0.016029 5 C 0.113737 6 H -0.001837 7 H -0.038513 8 H -0.044457 9 N -0.668198 10 H 0.153779 11 C 0.420968 12 H -0.098011 13 H -0.066794 14 C 0.094063 15 H -0.037602 16 H -0.036805 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.024057 2 O -0.804973 3 C -0.011252 4 H 0.000000 5 C 0.030767 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.514420 10 H 0.000000 11 C 0.256163 12 H 0.000000 13 H 0.000000 14 C 0.019657 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.8195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9020 Y= -0.3738 Z= 0.1160 Tot= 3.9216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3184 YY= -37.3177 ZZ= -41.8672 XY= 0.3513 XZ= -0.0465 YZ= -0.5767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8173 YY= 6.1834 ZZ= 1.6339 XY= 0.3513 XZ= -0.0465 YZ= -0.5767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1774 YYY= -8.6519 ZZZ= -0.2023 XYY= -5.7760 XXY= -2.1595 XXZ= 0.1103 XZZ= -2.7763 YZZ= 0.5802 YYZ= 0.2934 XYZ= 0.0174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.2142 YYYY= -303.5878 ZZZZ= -76.7717 XXXY= 2.4319 XXXZ= 1.0858 YYYX= 8.5556 YYYZ= -0.1128 ZZZX= 0.1723 ZZZY= -1.6284 XXYY= -136.3571 XXZZ= -100.7837 YYZZ= -68.0092 XXYZ= -0.0485 YYXZ= -2.5140 ZZXY= -0.8161 N-N= 3.126268906643D+02 E-N=-1.383602568677D+03 KE= 3.228711166120D+02 Exact polarizability: 68.367 -3.271 61.810 0.208 -0.611 45.741 Approx polarizability: 98.387 -7.117 82.568 0.009 -0.756 67.740 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000542816 0.002340978 -0.000105437 2 8 0.000304887 -0.001163337 0.000023008 3 6 -0.000174317 -0.000253879 0.000080630 4 1 -0.000058547 0.000059314 0.000076931 5 6 0.000074547 0.000165202 0.000048872 6 1 0.000118365 -0.000008318 -0.000148436 7 1 -0.000168049 -0.000252765 0.000068735 8 1 0.000038291 0.000061046 -0.000027266 9 7 0.000516374 -0.001433208 -0.000212076 10 1 -0.000074842 0.000231084 0.000126411 11 6 -0.000294828 0.000380516 0.000035464 12 1 0.000081607 0.000026535 0.000170964 13 1 0.000076725 -0.000259453 -0.000183801 14 6 0.000057775 0.000113099 0.000008275 15 1 -0.000001814 -0.000032667 0.000025364 16 1 0.000046643 0.000025853 0.000012362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340978 RMS 0.000464562 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6268906643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6268906643 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) = -325.946137803 A.U. after 9 cycles Convg = 0.4482D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09733 -14.35272 -10.27700 -10.23254 -10.19747 Alpha occ. eigenvalues -- -10.19556 -10.18982 -1.01848 -0.91731 -0.80289 Alpha occ. eigenvalues -- -0.74790 -0.65794 -0.61865 -0.55501 -0.50595 Alpha occ. eigenvalues -- -0.47240 -0.45098 -0.44137 -0.42863 -0.41613 Alpha occ. eigenvalues -- -0.39469 -0.35259 -0.34783 -0.33956 -0.33680 Alpha occ. eigenvalues -- -0.24377 -0.23480 Alpha virt. eigenvalues -- 0.03235 0.07650 0.11355 0.11416 0.12540 Alpha virt. eigenvalues -- 0.15528 0.16022 0.16249 0.17624 0.18599 Alpha virt. eigenvalues -- 0.19598 0.21370 0.23280 0.25158 0.27588 Alpha virt. eigenvalues -- 0.33849 0.41250 0.49902 0.51118 0.51823 Alpha virt. eigenvalues -- 0.53902 0.55789 0.60464 0.62238 0.63540 Alpha virt. eigenvalues -- 0.65526 0.67462 0.69398 0.71339 0.74287 Alpha virt. eigenvalues -- 0.77850 0.79746 0.82092 0.83981 0.86419 Alpha virt. eigenvalues -- 0.86814 0.88251 0.89658 0.92092 0.93254 Alpha virt. eigenvalues -- 0.94082 0.95026 0.95405 1.02133 1.05532 Alpha virt. eigenvalues -- 1.07502 1.11664 1.14906 1.29472 1.32357 Alpha virt. eigenvalues -- 1.38593 1.42631 1.45390 1.50913 1.55809 Alpha virt. eigenvalues -- 1.62359 1.65686 1.73944 1.75302 1.80026 Alpha virt. eigenvalues -- 1.81454 1.84511 1.86304 1.89190 1.91196 Alpha virt. eigenvalues -- 1.93503 1.96453 1.99267 2.00053 2.04502 Alpha virt. eigenvalues -- 2.11210 2.16347 2.18934 2.24288 2.28374 Alpha virt. eigenvalues -- 2.34490 2.36287 2.38988 2.40120 2.48282 Alpha virt. eigenvalues -- 2.54415 2.57920 2.63092 2.65044 2.70784 Alpha virt. eigenvalues -- 2.71551 2.93979 3.02065 3.12584 3.91353 Alpha virt. eigenvalues -- 4.03529 4.15863 4.27467 4.41403 4.50183 Alpha virt. eigenvalues -- 4.59977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290810 0.595992 0.342563 -0.026977 -0.016105 -0.025322 2 O 0.595992 8.077393 -0.080373 -0.000370 0.003098 0.002624 3 C 0.342563 -0.080373 5.297813 0.363208 0.292636 0.358024 4 H -0.026977 -0.000370 0.363208 0.546341 -0.033549 -0.025544 5 C -0.016105 0.003098 0.292636 -0.033549 5.072375 -0.031266 6 H -0.025322 0.002624 0.358024 -0.025544 -0.031266 0.551475 7 H 0.002363 -0.000066 -0.025098 -0.006079 0.368503 -0.001446 8 H -0.001963 0.000067 -0.040347 0.005164 0.373703 -0.003988 9 N 0.295078 -0.094373 -0.124029 0.000809 0.004729 0.004024 10 H -0.009647 0.009277 0.009429 -0.000246 -0.000611 -0.000210 11 C -0.012173 0.003406 -0.005581 -0.000008 -0.049930 0.000018 12 H -0.001811 0.000025 0.001152 -0.000008 -0.009714 0.000088 13 H 0.001709 -0.000070 -0.000739 0.000046 0.006074 0.000003 14 C -0.013942 -0.000106 -0.039801 -0.003751 0.369819 0.004722 15 H -0.000354 -0.000044 -0.002295 0.003731 -0.044412 0.000092 16 H 0.000280 0.000002 0.004770 -0.000066 -0.031656 -0.000137 7 8 9 10 11 12 1 C 0.002363 -0.001963 0.295078 -0.009647 -0.012173 -0.001811 2 O -0.000066 0.000067 -0.094373 0.009277 0.003406 0.000025 3 C -0.025098 -0.040347 -0.124029 0.009429 -0.005581 0.001152 4 H -0.006079 0.005164 0.000809 -0.000246 -0.000008 -0.000008 5 C 0.368503 0.373703 0.004729 -0.000611 -0.049930 -0.009714 6 H -0.001446 -0.003988 0.004024 -0.000210 0.000018 0.000088 7 H 0.587666 -0.037472 -0.000121 0.000025 0.005045 -0.000173 8 H -0.037472 0.611138 -0.000542 -0.000105 -0.004191 0.005072 9 N -0.000121 -0.000542 7.100376 0.280765 0.247203 -0.050373 10 H 0.000025 -0.000105 0.280765 0.415729 -0.028114 -0.000322 11 C 0.005045 -0.004191 0.247203 -0.028114 4.900172 0.368741 12 H -0.000173 0.005072 -0.050373 -0.000322 0.368741 0.633575 13 H -0.000152 -0.000005 -0.038999 -0.004021 0.378298 -0.048705 14 C -0.031344 -0.043224 -0.040980 0.003997 0.380295 -0.037532 15 H -0.003863 0.005839 0.000841 -0.000114 -0.038307 0.006111 16 H -0.003208 -0.003013 0.003743 -0.000123 -0.033254 -0.002370 13 14 15 16 1 C 0.001709 -0.013942 -0.000354 0.000280 2 O -0.000070 -0.000106 -0.000044 0.000002 3 C -0.000739 -0.039801 -0.002295 0.004770 4 H 0.000046 -0.003751 0.003731 -0.000066 5 C 0.006074 0.369819 -0.044412 -0.031656 6 H 0.000003 0.004722 0.000092 -0.000137 7 H -0.000152 -0.031344 -0.003863 -0.003208 8 H -0.000005 -0.043224 0.005839 -0.003013 9 N -0.038999 -0.040980 0.000841 0.003743 10 H -0.004021 0.003997 -0.000114 -0.000123 11 C 0.378298 0.380295 -0.038307 -0.033254 12 H -0.048705 -0.037532 0.006111 -0.002370 13 H 0.586526 -0.026771 -0.006682 -0.001361 14 C -0.026771 5.010158 0.376624 0.368769 15 H -0.006682 0.376624 0.577219 -0.031374 16 H -0.001361 0.368769 -0.031374 0.586079 Mulliken atomic charges: 1 1 C 0.579500 2 O -0.516480 3 C -0.351333 4 H 0.177299 5 C -0.273696 6 H 0.166842 7 H 0.145420 8 H 0.133865 9 N -0.588153 10 H 0.324291 11 C -0.111621 12 H 0.136244 13 H 0.154849 14 C -0.276933 15 H 0.156986 16 H 0.142919 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.579500 2 O -0.516480 3 C -0.007192 4 H 0.000000 5 C 0.005589 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.263861 10 H 0.000000 11 C 0.179472 12 H 0.000000 13 H 0.000000 14 C 0.022972 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.024566 2 O -0.806610 3 C 0.007653 4 H -0.013273 5 C 0.118870 6 H -0.011133 7 H -0.045593 8 H -0.052897 9 N -0.668085 10 H 0.160652 11 C 0.418893 12 H -0.101683 13 H -0.055039 14 C 0.091286 15 H -0.030632 16 H -0.036974 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.024566 2 O -0.806610 3 C -0.016753 4 H 0.000000 5 C 0.020380 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.507433 10 H 0.000000 11 C 0.262171 12 H 0.000000 13 H 0.000000 14 C 0.023680 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.8530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9167 Y= -0.6676 Z= -0.1008 Tot= 3.9745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3370 YY= -37.3323 ZZ= -41.8790 XY= 0.2502 XZ= -0.1722 YZ= -0.6210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8209 YY= 6.1838 ZZ= 1.6371 XY= 0.2502 XZ= -0.1722 YZ= -0.6210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2547 YYY= -10.4027 ZZZ= -0.7757 XYY= -5.7259 XXY= -2.8340 XXZ= -0.3802 XZZ= -2.7660 YZZ= 0.3889 YYZ= -0.1648 XYZ= 0.1036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.3813 YYYY= -303.6794 ZZZZ= -76.8402 XXXY= 1.9405 XXXZ= 0.6533 YYYX= 7.8127 YYYZ= -0.2548 ZZZX= -0.3501 ZZZY= -1.8184 XXYY= -136.4193 XXZZ= -100.7360 YYZZ= -68.1202 XXYZ= -0.0346 YYXZ= -2.7761 ZZXY= -0.9533 N-N= 3.126268906643D+02 E-N=-1.383594843144D+03 KE= 3.228697479753D+02 Exact polarizability: 68.430 -3.307 61.775 0.249 -0.606 45.753 Approx polarizability: 98.546 -7.214 82.575 0.059 -0.747 67.756 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093209 0.000089794 -0.000437112 2 8 -0.000014593 -0.000014801 0.000740793 3 6 -0.000024386 -0.000054346 -0.000242888 4 1 0.000016248 -0.000044894 0.000163889 5 6 0.000031664 0.000047512 -0.000282782 6 1 -0.000062790 0.000101758 -0.000071424 7 1 -0.000022507 -0.000046500 -0.000085915 8 1 0.000014656 -0.000063385 0.000329583 9 7 0.000091013 0.000012885 0.000801342 10 1 -0.000033579 -0.000040271 -0.000543810 11 6 -0.000192215 -0.000023778 -0.000709868 12 1 0.000065277 -0.000046031 0.000358501 13 1 -0.000030419 0.000125629 0.000008491 14 6 -0.000037832 0.000012069 -0.000238287 15 1 0.000056417 -0.000043777 0.000288192 16 1 0.000049836 -0.000011864 -0.000078703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801342 RMS 0.000244598 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6268906643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6268906643 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) = -325.946314702 A.U. after 9 cycles Convg = 0.4680D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09728 -14.35259 -10.27703 -10.23180 -10.19878 Alpha occ. eigenvalues -- -10.19416 -10.19037 -1.01844 -0.91713 -0.80281 Alpha occ. eigenvalues -- -0.74805 -0.65777 -0.61846 -0.55530 -0.50545 Alpha occ. eigenvalues -- -0.47245 -0.45078 -0.44108 -0.42851 -0.41640 Alpha occ. eigenvalues -- -0.39475 -0.35293 -0.34759 -0.33950 -0.33675 Alpha occ. eigenvalues -- -0.24361 -0.23477 Alpha virt. eigenvalues -- 0.03223 0.07678 0.11246 0.11614 0.12466 Alpha virt. eigenvalues -- 0.15713 0.15919 0.16283 0.17606 0.18557 Alpha virt. eigenvalues -- 0.19623 0.21401 0.23264 0.25211 0.27566 Alpha virt. eigenvalues -- 0.33882 0.41273 0.50014 0.51088 0.51768 Alpha virt. eigenvalues -- 0.53918 0.55812 0.60440 0.62159 0.63537 Alpha virt. eigenvalues -- 0.65518 0.67581 0.69400 0.71303 0.74208 Alpha virt. eigenvalues -- 0.77886 0.79829 0.82112 0.83945 0.86305 Alpha virt. eigenvalues -- 0.86850 0.88376 0.89637 0.92029 0.93200 Alpha virt. eigenvalues -- 0.94140 0.95015 0.95472 1.02145 1.05533 Alpha virt. eigenvalues -- 1.07486 1.11676 1.14947 1.29454 1.32336 Alpha virt. eigenvalues -- 1.38590 1.42650 1.45405 1.50944 1.55812 Alpha virt. eigenvalues -- 1.62325 1.65676 1.73970 1.75308 1.80024 Alpha virt. eigenvalues -- 1.81452 1.84503 1.86316 1.89178 1.91191 Alpha virt. eigenvalues -- 1.93510 1.96476 1.99300 2.00046 2.04530 Alpha virt. eigenvalues -- 2.11225 2.16332 2.18946 2.24292 2.28393 Alpha virt. eigenvalues -- 2.34498 2.36222 2.39025 2.40127 2.48297 Alpha virt. eigenvalues -- 2.54423 2.57921 2.63110 2.65045 2.70778 Alpha virt. eigenvalues -- 2.71560 2.93986 3.02068 3.12586 3.91366 Alpha virt. eigenvalues -- 4.03531 4.15869 4.27440 4.41474 4.50165 Alpha virt. eigenvalues -- 4.59965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289195 0.596430 0.342163 -0.027944 -0.016460 -0.025051 2 O 0.596430 8.076649 -0.080220 -0.000315 0.003045 0.002651 3 C 0.342163 -0.080220 5.299279 0.359331 0.293741 0.360301 4 H -0.027944 -0.000315 0.359331 0.569828 -0.034670 -0.026291 5 C -0.016460 0.003045 0.293741 -0.034670 5.067769 -0.029964 6 H -0.025051 0.002651 0.360301 -0.026291 -0.029964 0.539170 7 H 0.002431 -0.000067 -0.025708 -0.006211 0.367379 -0.001466 8 H -0.001899 0.000068 -0.039148 0.005160 0.378374 -0.003879 9 N 0.295528 -0.094206 -0.124439 0.000928 0.005049 0.003877 10 H -0.009823 0.009244 0.009408 -0.000256 -0.000617 -0.000204 11 C -0.012203 0.003397 -0.005446 0.000002 -0.049710 0.000009 12 H -0.001600 0.000024 0.001076 -0.000007 -0.009282 0.000084 13 H 0.001733 -0.000071 -0.000735 0.000048 0.006132 0.000003 14 C -0.014035 -0.000100 -0.040495 -0.003961 0.369939 0.004667 15 H -0.000321 -0.000047 -0.002512 0.004020 -0.045666 0.000089 16 H 0.000273 0.000002 0.004780 -0.000075 -0.030852 -0.000131 7 8 9 10 11 12 1 C 0.002431 -0.001899 0.295528 -0.009823 -0.012203 -0.001600 2 O -0.000067 0.000068 -0.094206 0.009244 0.003397 0.000024 3 C -0.025708 -0.039148 -0.124439 0.009408 -0.005446 0.001076 4 H -0.006211 0.005160 0.000928 -0.000256 0.000002 -0.000007 5 C 0.367379 0.378374 0.005049 -0.000617 -0.049710 -0.009282 6 H -0.001466 -0.003879 0.003877 -0.000204 0.000009 0.000084 7 H 0.592609 -0.035836 -0.000118 0.000025 0.005044 -0.000162 8 H -0.035836 0.584401 -0.000534 -0.000102 -0.003905 0.004723 9 N -0.000118 -0.000534 7.103653 0.281124 0.246132 -0.048829 10 H 0.000025 -0.000102 0.281124 0.414123 -0.027879 -0.000329 11 C 0.005044 -0.003905 0.246132 -0.027879 4.898129 0.373903 12 H -0.000162 0.004723 -0.048829 -0.000329 0.373903 0.607403 13 H -0.000158 0.000002 -0.039887 -0.004091 0.375780 -0.047519 14 C -0.032132 -0.042119 -0.041359 0.004018 0.380417 -0.036539 15 H -0.003922 0.005844 0.000948 -0.000120 -0.039440 0.006136 16 H -0.003212 -0.002996 0.003705 -0.000121 -0.032529 -0.002395 13 14 15 16 1 C 0.001733 -0.014035 -0.000321 0.000273 2 O -0.000071 -0.000100 -0.000047 0.000002 3 C -0.000735 -0.040495 -0.002512 0.004780 4 H 0.000048 -0.003961 0.004020 -0.000075 5 C 0.006132 0.369939 -0.045666 -0.030852 6 H 0.000003 0.004667 0.000089 -0.000131 7 H -0.000158 -0.032132 -0.003922 -0.003212 8 H 0.000002 -0.042119 0.005844 -0.002996 9 N -0.039887 -0.041359 0.000948 0.003705 10 H -0.004091 0.004018 -0.000120 -0.000121 11 C 0.375780 0.380417 -0.039440 -0.032529 12 H -0.047519 -0.036539 0.006136 -0.002395 13 H 0.599062 -0.027769 -0.006920 -0.001336 14 C -0.027769 5.014169 0.371895 0.369746 15 H -0.006920 0.371895 0.604031 -0.032902 16 H -0.001336 0.369746 -0.032902 0.581365 Mulliken atomic charges: 1 1 C 0.581584 2 O -0.516485 3 C -0.351377 4 H 0.160413 5 C -0.274207 6 H 0.176135 7 H 0.141503 8 H 0.151844 9 N -0.591571 10 H 0.325600 11 C -0.111702 12 H 0.153314 13 H 0.145725 14 C -0.276341 15 H 0.138888 16 H 0.146678 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.581584 2 O -0.516485 3 C -0.014829 4 H 0.000000 5 C 0.019139 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.265971 10 H 0.000000 11 C 0.187337 12 H 0.000000 13 H 0.000000 14 C 0.009225 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.024852 2 O -0.806410 3 C 0.011221 4 H -0.026540 5 C 0.113416 6 H -0.005047 7 H -0.047447 8 H -0.038329 9 N -0.669474 10 H 0.161909 11 C 0.414445 12 H -0.086718 13 H -0.061843 14 C 0.096315 15 H -0.045173 16 H -0.035177 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.024852 2 O -0.806410 3 C -0.020366 4 H 0.000000 5 C 0.027640 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.507565 10 H 0.000000 11 C 0.265884 12 H 0.000000 13 H 0.000000 14 C 0.015965 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.8385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9186 Y= -0.6735 Z= 0.3387 Tot= 3.9905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3220 YY= -37.3338 ZZ= -41.8731 XY= 0.2474 XZ= 0.0827 YZ= -0.5297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8124 YY= 6.1758 ZZ= 1.6365 XY= 0.2474 XZ= 0.0827 YZ= -0.5297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2545 YYY= -10.3396 ZZZ= 0.4521 XYY= -5.8033 XXY= -2.8173 XXZ= 0.5898 XZZ= -2.7013 YZZ= 0.2913 YYZ= 0.6914 XYZ= -0.0153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.1151 YYYY= -303.8854 ZZZZ= -76.8004 XXXY= 1.8852 XXXZ= 1.5344 YYYX= 7.8128 YYYZ= 0.0135 ZZZX= 0.7248 ZZZY= -1.4559 XXYY= -136.4217 XXZZ= -100.8089 YYZZ= -67.9654 XXYZ= -0.0330 YYXZ= -2.3317 ZZXY= -0.9035 N-N= 3.126268906643D+02 E-N=-1.383598524541D+03 KE= 3.228700268567D+02 Exact polarizability: 68.365 -3.294 61.779 0.154 -0.621 45.747 Approx polarizability: 98.453 -7.207 82.567 -0.066 -0.750 67.750 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114063 -0.000125664 0.000461233 2 8 0.000025230 0.000035169 -0.000745934 3 6 0.000015295 0.000071763 0.000240339 4 1 0.000010850 0.000050331 -0.000207529 5 6 0.000013679 -0.000037784 0.000285456 6 1 0.000073762 -0.000070306 0.000055676 7 1 0.000021764 0.000034455 0.000083718 8 1 -0.000018197 0.000053540 -0.000300813 9 7 -0.000096933 0.000042870 -0.000897399 10 1 -0.000014730 0.000028654 0.000567510 11 6 0.000195146 0.000017906 0.000732627 12 1 -0.000075749 0.000037246 -0.000323303 13 1 0.000010493 -0.000133536 -0.000004935 14 6 0.000047748 -0.000024711 0.000269403 15 1 -0.000049838 0.000022436 -0.000310624 16 1 -0.000044457 -0.000002367 0.000094574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897399 RMS 0.000255682 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.7170804353D-04 Isotropic polarizability= 58.64 Bohr**3. 1 2 3 1 0.683987D+02 2 -0.329968D+01 0.617785D+02 3 0.201746D+00 -0.612951D+00 0.457485D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.7380785097D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 2 D= 4.2594027884D-04 Max difference in off-diagonal hyperpolarizabilities= 1.1750621256D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.113144D+03 K= 2 block: 1 2 1 0.168972D+02 2 -0.149448D+02 -0.138663D+02 K= 3 block: 1 2 3 1 0.170650D+02 2 -0.351488D+01 -0.904513D+00 3 0.250466D+02 0.396540D+01 0.160502D+01 Full mass-weighted force constant matrix: Low frequencies --- -22.3358 -14.5739 -0.0013 -0.0009 -0.0005 3.9215 Low frequencies --- 102.0236 157.5866 312.9171 Diagonal vibrational polarizability: 7.1892951 6.5498419 10.3428861 Diagonal vibrational hyperpolarizability: 20.3447608 -0.7079017 3.5240542 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 -- 102.0143 157.5854 312.9164 Red. masses -- 3.9163 2.2119 1.6827 Frc consts -- 0.0240 0.0324 0.0971 IR Inten -- 0.6318 2.4207 1.8207 Raman Activ -- 0.8478 0.4324 0.2634 Depolar (P) -- 0.7489 0.7491 0.2988 Depolar (U) -- 0.8564 0.8565 0.4601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.02 0.01 0.02 0.00 -0.03 2 8 0.01 0.01 0.27 0.00 -0.02 0.01 0.03 0.02 0.02 3 6 0.01 -0.02 -0.20 -0.02 0.01 0.13 0.04 0.00 -0.05 4 1 0.19 -0.25 -0.28 -0.20 0.17 0.19 0.19 -0.06 -0.07 5 6 -0.06 0.01 0.03 0.06 0.04 -0.10 -0.03 -0.07 0.11 6 1 -0.05 0.11 -0.44 0.04 -0.09 0.33 -0.02 0.03 -0.15 7 1 -0.02 0.01 0.08 0.01 0.00 -0.29 0.02 -0.02 0.39 8 1 -0.23 0.05 0.04 0.24 0.17 -0.10 -0.14 -0.35 0.10 9 7 -0.01 -0.01 -0.27 0.00 -0.02 -0.20 0.02 -0.01 -0.04 10 1 -0.01 0.01 -0.08 0.00 -0.02 -0.24 0.02 0.00 0.09 11 6 -0.03 0.00 -0.01 -0.03 0.04 0.15 0.01 0.06 0.09 12 1 -0.22 -0.04 0.03 -0.23 0.30 0.25 -0.03 0.32 0.15 13 1 0.08 0.02 0.03 0.09 -0.09 0.42 0.08 -0.06 0.30 14 6 0.06 0.01 0.16 0.00 -0.04 -0.01 -0.08 0.02 -0.12 15 1 0.30 0.02 0.15 -0.05 -0.18 -0.02 -0.40 0.03 -0.11 16 1 0.00 0.00 0.39 0.01 -0.03 -0.04 -0.01 0.04 -0.40 4 5 6 A A A Frequencies -- 421.9023 443.5792 489.2869 Red. masses -- 3.7866 3.6182 2.5060 Frc consts -- 0.3971 0.4195 0.3535 IR Inten -- 6.9063 7.9904 6.8107 Raman Activ -- 0.4320 1.8275 2.3415 Depolar (P) -- 0.4479 0.7069 0.6944 Depolar (U) -- 0.6187 0.8283 0.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 0.03 0.16 0.07 -0.11 0.01 -0.05 -0.09 2 8 0.08 0.19 -0.03 0.18 -0.05 0.04 0.01 0.21 0.03 3 6 0.06 -0.14 0.03 -0.07 0.20 -0.03 -0.10 -0.06 0.01 4 1 0.11 -0.31 -0.03 -0.16 0.45 0.06 -0.31 0.30 0.13 5 6 0.03 0.18 0.04 -0.11 0.05 -0.02 -0.13 -0.09 -0.06 6 1 -0.15 -0.15 -0.17 -0.12 -0.02 0.21 -0.08 -0.31 0.36 7 1 -0.06 0.14 -0.26 0.08 -0.08 -0.09 -0.15 -0.02 0.13 8 1 0.17 0.42 0.05 -0.15 0.15 -0.01 -0.21 -0.23 -0.06 9 7 -0.06 -0.23 -0.02 0.06 -0.01 -0.01 0.04 -0.07 0.01 10 1 -0.03 -0.25 0.03 -0.12 0.15 0.27 0.10 -0.07 0.31 11 6 -0.04 -0.01 -0.02 -0.01 -0.18 0.02 0.10 0.00 0.01 12 1 0.00 -0.09 -0.05 0.00 -0.35 -0.01 0.08 0.10 0.03 13 1 0.13 0.12 -0.12 0.01 -0.07 -0.14 0.12 -0.05 0.09 14 6 -0.14 0.11 0.04 -0.20 -0.07 0.07 0.08 0.01 -0.02 15 1 -0.32 0.17 0.05 -0.33 -0.13 0.07 0.29 -0.04 -0.03 16 1 -0.10 0.03 -0.17 -0.15 0.04 -0.08 0.03 0.12 0.21 7 8 9 A A A Frequencies -- 536.4923 663.5444 666.8559 Red. masses -- 1.9549 1.6895 2.1845 Frc consts -- 0.3315 0.4383 0.5724 IR Inten -- 20.9782 48.2866 42.9671 Raman Activ -- 3.7287 2.5800 1.7851 Depolar (P) -- 0.7268 0.4784 0.2685 Depolar (U) -- 0.8418 0.6472 0.4234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.16 0.07 -0.03 -0.04 0.09 0.03 0.21 2 8 -0.02 -0.08 0.04 0.09 -0.03 0.03 0.10 -0.03 -0.09 3 6 0.07 0.01 -0.01 0.03 0.02 -0.03 -0.02 0.02 0.04 4 1 0.07 0.33 0.09 -0.09 0.15 0.01 -0.09 -0.27 -0.04 5 6 0.11 0.04 0.03 -0.01 0.01 -0.03 -0.06 -0.02 -0.04 6 1 0.04 -0.17 0.20 0.01 -0.11 0.12 0.00 0.15 -0.11 7 1 0.09 0.06 0.05 0.05 0.06 0.21 -0.03 0.02 0.14 8 1 0.10 0.02 0.03 -0.13 -0.19 -0.03 -0.10 -0.20 -0.05 9 7 -0.08 -0.05 0.01 -0.06 -0.04 0.10 -0.03 -0.02 -0.06 10 1 -0.07 0.04 0.79 -0.10 -0.11 -0.75 -0.09 0.10 0.62 11 6 -0.08 0.07 -0.03 -0.12 0.06 -0.01 -0.09 0.03 -0.05 12 1 -0.08 0.12 -0.02 -0.06 0.19 0.00 -0.08 0.20 -0.01 13 1 -0.03 0.06 0.01 -0.08 0.01 0.09 -0.05 -0.04 0.09 14 6 0.03 0.04 0.00 -0.01 0.03 -0.03 -0.01 0.00 -0.05 15 1 0.11 0.10 0.00 0.26 0.04 -0.04 0.36 0.01 -0.06 16 1 0.00 -0.13 0.06 -0.09 -0.08 0.24 -0.10 -0.04 0.32 10 11 12 A A A Frequencies -- 772.5762 843.5734 875.6514 Red. masses -- 3.5787 1.5507 2.3031 Frc consts -- 1.2585 0.6502 1.0405 IR Inten -- 2.5336 4.8578 0.0913 Raman Activ -- 12.7466 1.2371 2.0802 Depolar (P) -- 0.0932 0.1837 0.1456 Depolar (U) -- 0.1705 0.3103 0.2543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.11 0.00 0.01 -0.09 0.04 0.02 0.00 2 8 -0.12 0.01 -0.02 0.00 0.01 0.02 0.05 -0.01 0.00 3 6 0.01 0.27 -0.06 -0.06 0.07 0.08 -0.10 -0.07 -0.01 4 1 -0.13 0.22 -0.07 0.35 -0.14 -0.01 -0.19 -0.09 -0.01 5 6 0.08 0.13 -0.02 -0.03 0.02 0.07 0.02 0.15 0.06 6 1 0.09 0.29 0.00 -0.26 0.19 -0.28 -0.27 -0.18 -0.03 7 1 0.35 0.12 0.46 -0.09 -0.04 -0.24 -0.19 0.33 0.25 8 1 -0.22 -0.25 -0.02 0.30 0.18 0.06 -0.12 0.02 0.06 9 7 -0.04 -0.22 -0.02 0.00 -0.03 0.04 -0.06 0.05 0.00 10 1 -0.01 -0.25 -0.06 -0.05 0.00 -0.05 -0.19 0.14 0.02 11 6 0.10 -0.12 0.03 0.03 -0.07 -0.05 -0.06 -0.11 0.04 12 1 0.10 -0.04 0.04 0.05 0.32 0.03 -0.15 -0.17 0.04 13 1 0.21 -0.11 0.08 0.02 -0.29 0.28 -0.26 -0.21 0.06 14 6 0.06 0.02 -0.04 0.01 -0.04 -0.08 0.21 -0.01 -0.07 15 1 0.11 -0.05 -0.04 0.31 0.10 -0.08 -0.13 -0.05 -0.06 16 1 0.06 0.05 -0.01 -0.06 0.02 0.21 0.29 -0.09 -0.40 13 14 15 A A A Frequencies -- 942.4462 952.3739 1011.4985 Red. masses -- 2.0274 1.5138 2.7037 Frc consts -- 1.0610 0.8090 1.6298 IR Inten -- 5.8880 5.7235 4.4492 Raman Activ -- 2.7673 1.0420 0.7712 Depolar (P) -- 0.7288 0.7383 0.4633 Depolar (U) -- 0.8431 0.8495 0.6333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.06 0.01 0.04 0.06 -0.03 0.00 0.03 2 8 0.00 -0.03 0.01 0.01 -0.02 -0.01 -0.08 0.00 0.00 3 6 0.12 -0.04 0.09 0.07 -0.01 -0.07 0.13 -0.13 -0.03 4 1 0.31 -0.09 0.06 -0.08 0.22 0.01 -0.11 0.08 0.05 5 6 -0.07 -0.01 -0.09 -0.07 -0.07 0.03 0.01 0.17 0.01 6 1 0.22 0.13 -0.04 0.31 -0.03 0.20 0.12 -0.30 0.18 7 1 -0.28 0.16 0.08 -0.11 -0.14 -0.28 0.05 0.22 0.25 8 1 0.10 -0.26 -0.12 -0.15 0.35 0.06 -0.20 -0.04 0.01 9 7 -0.08 -0.01 -0.01 -0.07 -0.02 0.01 0.11 0.11 -0.01 10 1 -0.25 0.10 -0.01 -0.16 0.03 -0.04 0.09 0.13 0.04 11 6 0.02 -0.09 0.10 0.03 -0.06 -0.05 0.02 -0.15 -0.03 12 1 -0.01 -0.35 0.06 -0.04 0.28 0.02 0.03 0.19 0.04 13 1 0.02 0.06 -0.13 0.01 -0.27 0.25 -0.07 -0.37 0.25 14 6 0.01 0.14 -0.04 0.05 0.06 0.03 -0.16 -0.01 -0.05 15 1 0.10 -0.15 -0.06 -0.14 0.41 0.06 0.27 0.07 -0.06 16 1 -0.01 0.52 0.10 0.11 0.18 -0.16 -0.26 -0.06 0.34 16 17 18 A A A Frequencies -- 1072.3226 1118.5703 1130.1465 Red. masses -- 1.7510 1.7205 1.7878 Frc consts -- 1.1862 1.2683 1.3454 IR Inten -- 3.8867 7.6462 11.6820 Raman Activ -- 6.6331 2.0212 2.8761 Depolar (P) -- 0.7469 0.5119 0.6621 Depolar (U) -- 0.8551 0.6771 0.7967 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.06 -0.09 0.01 0.09 0.06 2 8 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.01 3 6 -0.11 -0.04 -0.03 0.00 -0.04 0.10 -0.02 -0.05 -0.08 4 1 -0.28 -0.15 -0.06 -0.22 -0.40 0.00 0.03 0.25 0.01 5 6 0.15 -0.06 -0.01 0.01 0.04 -0.08 0.01 0.01 0.09 6 1 -0.31 -0.18 -0.06 0.15 0.20 -0.07 -0.10 -0.23 0.08 7 1 0.50 -0.26 0.02 0.05 0.10 0.20 -0.24 0.10 -0.08 8 1 0.22 -0.19 -0.02 -0.36 -0.06 -0.06 0.19 0.07 0.08 9 7 -0.05 0.04 0.00 -0.07 0.00 0.03 -0.10 -0.02 -0.03 10 1 -0.23 0.15 -0.02 -0.24 0.11 -0.01 -0.36 0.14 -0.09 11 6 0.04 -0.06 0.02 0.09 0.01 -0.08 0.12 0.03 0.05 12 1 0.00 0.02 0.04 0.00 0.29 -0.02 0.31 -0.02 -0.01 13 1 0.06 -0.08 0.06 0.43 0.02 0.11 0.35 0.27 -0.16 14 6 -0.05 0.11 0.03 -0.02 -0.05 0.09 -0.04 -0.05 -0.06 15 1 0.04 0.25 0.03 -0.17 -0.04 0.09 0.18 -0.20 -0.07 16 1 -0.06 0.35 0.10 0.02 -0.27 -0.12 -0.10 -0.32 0.14 19 20 21 A A A Frequencies -- 1191.5178 1210.2882 1289.9028 Red. masses -- 1.5319 1.3787 1.2322 Frc consts -- 1.2814 1.1899 1.2080 IR Inten -- 31.0651 4.0380 3.3309 Raman Activ -- 6.5550 4.5499 3.6257 Depolar (P) -- 0.6356 0.7492 0.7469 Depolar (U) -- 0.7772 0.8566 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 0.00 -0.02 -0.04 0.00 0.01 0.03 2 8 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 3 6 -0.07 0.00 0.00 0.06 0.01 0.05 -0.01 0.00 0.03 4 1 -0.26 -0.14 -0.04 -0.20 -0.22 -0.01 0.48 0.22 0.07 5 6 0.06 -0.05 0.01 -0.04 0.02 0.02 0.00 -0.01 -0.11 6 1 0.38 0.31 0.02 -0.03 -0.01 -0.01 -0.32 -0.16 -0.07 7 1 -0.27 0.13 -0.02 0.36 -0.23 -0.05 -0.04 0.07 0.08 8 1 -0.02 0.06 0.02 -0.40 0.28 0.06 -0.06 -0.18 -0.12 9 7 0.08 -0.04 -0.01 -0.05 0.00 -0.04 0.00 0.00 -0.03 10 1 0.00 0.01 0.00 -0.06 0.01 0.01 -0.05 0.03 -0.02 11 6 -0.07 -0.06 0.09 0.04 0.05 0.08 0.00 -0.01 0.02 12 1 0.23 -0.10 0.02 0.44 -0.09 -0.03 0.44 0.15 -0.04 13 1 0.01 0.08 -0.07 -0.40 0.03 -0.15 -0.22 -0.08 0.00 14 6 -0.02 0.08 -0.04 0.01 -0.06 -0.07 0.00 0.01 0.07 15 1 0.12 0.46 -0.02 0.12 0.16 -0.05 -0.11 0.35 0.10 16 1 -0.07 -0.47 0.04 -0.01 0.10 0.06 0.03 -0.27 -0.08 22 23 24 A A A Frequencies -- 1306.0438 1335.1370 1374.3480 Red. masses -- 1.2117 1.7286 1.5114 Frc consts -- 1.2178 1.8155 1.6820 IR Inten -- 3.1184 76.6699 19.6646 Raman Activ -- 20.2033 2.5862 4.1292 Depolar (P) -- 0.7383 0.5815 0.7352 Depolar (U) -- 0.8494 0.7354 0.8474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.02 0.19 -0.01 0.01 -0.06 -0.02 2 8 -0.03 0.00 0.00 -0.02 -0.02 0.00 -0.02 0.00 0.00 3 6 0.05 0.02 0.04 0.07 0.01 0.01 0.13 0.10 -0.01 4 1 0.14 0.01 0.03 -0.30 -0.14 -0.02 -0.50 -0.31 -0.10 5 6 -0.03 -0.02 -0.03 0.04 -0.03 0.00 -0.08 -0.03 0.00 6 1 -0.34 -0.21 -0.05 -0.39 -0.27 -0.07 -0.28 -0.20 -0.01 7 1 0.19 -0.17 -0.08 -0.26 0.15 0.02 -0.21 0.03 -0.06 8 1 -0.31 0.15 -0.01 -0.05 0.04 0.01 0.44 -0.22 -0.04 9 7 0.03 0.01 0.02 0.03 -0.07 0.00 -0.02 0.03 0.00 10 1 -0.03 0.05 -0.01 0.32 -0.26 0.00 -0.05 0.05 0.01 11 6 -0.04 -0.03 0.03 -0.10 -0.01 -0.01 0.05 0.00 0.00 12 1 -0.39 -0.19 0.08 0.28 0.13 -0.06 -0.04 -0.05 0.02 13 1 0.47 0.21 -0.04 0.17 0.09 -0.01 -0.15 -0.10 0.03 14 6 0.03 0.03 -0.06 0.01 -0.06 0.01 0.00 0.04 0.03 15 1 0.11 0.25 -0.06 -0.06 0.03 0.02 -0.07 0.07 0.04 16 1 0.01 -0.25 -0.05 0.03 0.43 0.03 -0.01 -0.37 -0.02 25 26 27 A A A Frequencies -- 1395.2046 1402.7806 1416.6115 Red. masses -- 1.5954 1.4893 1.5526 Frc consts -- 1.8297 1.7267 1.8358 IR Inten -- 47.5907 5.9430 11.8703 Raman Activ -- 6.2135 2.3093 5.2667 Depolar (P) -- 0.5536 0.7400 0.7044 Depolar (U) -- 0.7126 0.8505 0.8266 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 -0.01 0.04 0.00 -0.02 0.15 -0.01 2 8 0.02 0.00 0.00 0.01 -0.01 0.00 0.04 -0.02 0.00 3 6 -0.01 0.04 0.00 0.00 -0.05 -0.02 -0.02 -0.05 0.01 4 1 0.03 0.02 -0.01 -0.06 0.07 0.02 0.04 0.04 0.03 5 6 0.10 -0.03 -0.03 -0.11 0.10 0.00 -0.01 0.01 0.00 6 1 -0.08 0.02 -0.03 0.22 0.10 0.00 -0.01 -0.02 -0.02 7 1 -0.45 0.32 0.08 0.28 -0.11 0.03 0.15 -0.11 -0.06 8 1 -0.19 0.06 0.00 0.48 -0.36 -0.06 -0.05 -0.06 -0.01 9 7 -0.06 0.04 0.00 -0.01 -0.01 0.00 -0.07 -0.03 0.00 10 1 0.11 -0.08 0.01 0.10 -0.07 0.00 0.51 -0.41 0.02 11 6 0.10 0.04 0.01 -0.02 0.02 0.02 0.09 0.02 0.00 12 1 -0.39 -0.21 0.06 -0.04 -0.08 0.01 -0.28 -0.27 0.03 13 1 -0.09 -0.02 0.00 0.19 0.13 -0.03 -0.30 -0.24 0.13 14 6 -0.06 -0.11 -0.02 0.03 -0.12 0.00 -0.03 0.07 0.00 15 1 0.07 0.53 0.03 0.00 0.58 0.04 0.07 -0.08 -0.02 16 1 -0.07 0.25 0.08 0.06 0.12 -0.06 -0.05 -0.37 -0.02 28 29 30 A A A Frequencies -- 1490.0814 1506.6194 1517.9224 Red. masses -- 1.1888 1.5394 1.1102 Frc consts -- 1.5552 2.0587 1.5072 IR Inten -- 21.0243 18.6397 6.9502 Raman Activ -- 14.7296 0.8634 14.4058 Depolar (P) -- 0.7125 0.6792 0.7418 Depolar (U) -- 0.8321 0.8089 0.8518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.03 -0.08 0.00 -0.01 -0.01 0.00 2 8 -0.03 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 3 6 0.04 -0.06 0.03 0.03 -0.02 0.02 -0.01 0.00 0.00 4 1 -0.31 0.47 0.18 -0.24 0.36 0.13 0.07 -0.06 -0.02 5 6 0.01 0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.02 6 1 -0.14 0.26 -0.53 -0.08 0.24 -0.41 0.03 -0.03 0.07 7 1 -0.03 -0.02 -0.10 -0.01 0.00 0.05 0.08 0.03 0.27 8 1 -0.08 -0.09 0.00 0.03 0.08 0.01 0.13 0.25 -0.01 9 7 0.05 -0.05 0.01 -0.09 0.10 -0.01 -0.02 0.02 0.00 10 1 -0.26 0.15 -0.03 0.41 -0.22 0.04 0.11 -0.07 0.01 11 6 0.01 0.05 -0.01 -0.01 -0.10 0.03 0.00 -0.02 0.00 12 1 -0.11 -0.14 -0.02 0.16 0.33 0.05 0.02 0.01 0.00 13 1 -0.14 -0.08 0.08 0.22 0.16 -0.22 0.08 0.01 -0.01 14 6 0.02 0.00 -0.01 0.00 0.03 0.01 0.06 0.01 -0.05 15 1 -0.21 0.01 0.01 0.12 -0.08 -0.01 -0.63 0.04 -0.01 16 1 -0.05 0.00 0.20 0.03 -0.05 -0.11 -0.13 -0.07 0.61 31 32 33 A A A Frequencies -- 1530.1571 1554.3718 1794.7437 Red. masses -- 1.1396 1.1178 8.2736 Frc consts -- 1.5721 1.5912 15.7018 IR Inten -- 10.7951 7.5845 355.9528 Raman Activ -- 8.8693 15.7558 8.7804 Depolar (P) -- 0.6632 0.5783 0.4468 Depolar (U) -- 0.7975 0.7328 0.6176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.01 0.04 0.00 0.66 0.01 -0.02 2 8 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.39 -0.02 0.01 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 4 1 -0.05 0.07 0.03 0.02 -0.04 -0.01 0.01 0.04 0.01 5 6 -0.04 -0.05 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 6 1 -0.03 0.02 -0.08 0.01 -0.03 0.05 0.17 0.16 -0.04 7 1 0.12 0.08 0.61 -0.01 -0.02 -0.11 -0.01 -0.01 0.01 8 1 0.33 0.55 -0.01 -0.05 -0.12 0.00 0.02 0.01 0.00 9 7 0.03 -0.03 0.00 0.03 -0.04 0.01 -0.12 0.05 -0.01 10 1 -0.11 0.05 -0.02 -0.05 0.01 -0.01 0.46 -0.31 0.03 11 6 0.02 0.02 0.00 0.04 -0.05 0.02 -0.01 -0.01 0.01 12 1 -0.13 0.03 0.03 -0.37 0.54 0.20 0.14 -0.01 -0.03 13 1 -0.14 0.00 -0.07 -0.33 0.22 -0.57 0.10 0.02 0.04 14 6 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.23 0.01 0.00 -0.08 0.02 0.00 -0.01 0.00 0.00 16 1 0.04 0.00 -0.22 -0.01 -0.02 0.08 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 2996.6933 3035.9618 3044.9647 Red. masses -- 1.0722 1.0691 1.0675 Frc consts -- 5.6729 5.8060 5.8313 IR Inten -- 59.2852 16.0006 10.2926 Raman Activ -- 116.8597 158.3407 17.6642 Depolar (P) -- 0.2014 0.1610 0.6234 Depolar (U) -- 0.3352 0.2774 0.7680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.03 -0.05 4 1 0.00 0.00 0.00 -0.01 0.09 -0.29 0.03 -0.21 0.72 5 6 0.00 0.00 0.00 -0.02 -0.02 -0.06 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.11 -0.14 -0.13 7 1 -0.01 -0.01 0.01 0.15 0.26 -0.10 0.03 0.07 -0.02 8 1 0.00 0.01 -0.04 0.04 -0.07 0.86 0.00 -0.01 0.08 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 12 1 0.20 -0.16 0.94 0.00 -0.01 0.02 0.00 0.00 -0.01 13 1 0.06 -0.14 -0.12 -0.01 0.03 0.02 -0.05 0.11 0.08 14 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 0.04 15 1 0.00 0.00 -0.09 -0.01 0.02 -0.25 -0.03 0.04 -0.52 16 1 -0.04 0.01 -0.01 0.01 0.00 0.00 0.25 -0.02 0.08 37 38 39 A A A Frequencies -- 3047.6049 3072.4957 3086.7322 Red. masses -- 1.0636 1.0912 1.0966 Frc consts -- 5.8205 6.0693 6.1560 IR Inten -- 26.0660 52.3301 42.4802 Raman Activ -- 63.4543 111.4545 130.3735 Depolar (P) -- 0.4097 0.3460 0.2409 Depolar (U) -- 0.5813 0.5141 0.3883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 0.02 -0.13 0.46 0.00 0.00 -0.01 -0.01 0.04 -0.15 5 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 -0.03 -0.06 0.05 6 1 0.08 -0.11 -0.10 -0.01 0.01 0.01 -0.05 0.07 0.05 7 1 0.17 0.30 -0.10 0.08 0.13 -0.04 0.41 0.71 -0.22 8 1 0.01 -0.02 0.23 0.00 0.00 -0.05 -0.02 0.02 -0.37 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 6 -0.01 0.01 0.01 0.02 -0.06 -0.06 0.00 0.01 0.01 12 1 0.00 0.00 0.02 0.04 -0.04 0.16 0.00 0.00 -0.01 13 1 0.07 -0.17 -0.11 -0.29 0.74 0.50 0.03 -0.08 -0.05 14 6 0.03 0.00 -0.04 0.01 0.00 -0.01 -0.02 0.00 0.00 15 1 0.03 -0.04 0.59 0.01 -0.01 0.17 -0.01 0.00 -0.08 16 1 -0.38 0.02 -0.11 -0.16 0.01 -0.05 0.26 -0.02 0.07 40 41 42 A A A Frequencies -- 3096.8471 3118.1948 3584.6362 Red. masses -- 1.1032 1.0942 1.0758 Frc consts -- 6.2334 6.2681 8.1446 IR Inten -- 45.2200 14.8172 15.6850 Raman Activ -- 76.0958 84.3510 113.5440 Depolar (P) -- 0.6251 0.4268 0.2568 Depolar (U) -- 0.7693 0.5983 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.04 -0.05 -0.06 0.00 0.00 0.00 4 1 0.00 0.01 -0.03 0.02 -0.09 0.25 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.04 0.05 0.04 -0.48 0.65 0.50 0.00 0.00 0.00 7 1 0.05 0.09 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 8 1 -0.01 0.01 -0.19 0.01 -0.01 0.10 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.83 -0.10 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.02 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.02 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.03 -0.50 0.00 0.00 0.04 0.00 0.00 0.00 16 1 -0.79 0.05 -0.21 0.03 0.00 0.01 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 99.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 394.95050 729.491841052.56584 X 0.99996 -0.00871 0.00072 Y 0.00872 0.99995 -0.00450 Z -0.00068 0.00450 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21930 0.11873 0.08229 Rotational constants (GHZ): 4.56954 2.47397 1.71461 Zero-point vibrational energy 370323.2 (Joules/Mol) 88.50936 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.78 226.73 450.22 607.02 638.21 (Kelvin) 703.97 771.89 954.69 959.46 1111.56 1213.71 1259.87 1355.97 1370.25 1455.32 1542.83 1609.37 1626.03 1714.33 1741.33 1855.88 1879.10 1920.96 1977.38 2007.39 2018.29 2038.19 2143.89 2167.69 2183.95 2201.55 2236.39 2582.23 4311.57 4368.07 4381.02 4384.82 4420.63 4441.11 4455.67 4486.38 5157.49 Zero-point correction= 0.141049 (Hartree/Particle) Thermal correction to Energy= 0.147421 Thermal correction to Enthalpy= 0.148365 Thermal correction to Gibbs Free Energy= 0.110710 Sum of electronic and zero-point Energies= -325.805096 Sum of electronic and thermal Energies= -325.798723 Sum of electronic and thermal Enthalpies= -325.797779 Sum of electronic and thermal Free Energies= -325.835435 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.508 24.010 79.253 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.690 Rotational 0.889 2.981 27.208 Vibrational 90.731 18.049 12.355 Vibration 1 0.604 1.948 3.415 Vibration 2 0.621 1.894 2.579 Vibration 3 0.701 1.649 1.347 Vibration 4 0.784 1.423 0.886 Vibration 5 0.803 1.375 0.815 Vibration 6 0.845 1.274 0.685 Vibration 7 0.892 1.169 0.573 Q Log10(Q) Ln(Q) Total Bot 0.119440D-50 -50.922852 -117.254199 Total V=0 0.901330D+14 13.954884 32.132307 Vib (Bot) 0.156328D-63 -63.805962 -146.918657 Vib (Bot) 1 0.201096D+01 0.303404 0.698614 Vib (Bot) 2 0.128384D+01 0.108511 0.249857 Vib (Bot) 3 0.603266D+00 -0.219491 -0.505397 Vib (Bot) 4 0.415579D+00 -0.381346 -0.878082 Vib (Bot) 5 0.388606D+00 -0.410490 -0.945189 Vib (Bot) 6 0.339084D+00 -0.469693 -1.081509 Vib (Bot) 7 0.296295D+00 -0.528276 -1.216399 Vib (V=0) 0.117970D+02 1.071773 2.467849 Vib (V=0) 1 0.257219D+01 0.410303 0.944758 Vib (V=0) 2 0.187777D+01 0.273642 0.630085 Vib (V=0) 3 0.128354D+01 0.108408 0.249619 Vib (V=0) 4 0.115016D+01 0.060758 0.139900 Vib (V=0) 5 0.113326D+01 0.054329 0.125096 Vib (V=0) 6 0.110413D+01 0.043022 0.099061 Vib (V=0) 7 0.108120D+01 0.033905 0.078069 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387577D+08 7.588358 17.472840 Rotational 0.197130D+06 5.294753 12.191618 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018271 -0.000011080 0.000010158 2 8 0.000010555 0.000002028 -0.000005686 3 6 0.000012329 0.000008527 0.000005218 4 1 0.000000507 0.000009678 -0.000014363 5 6 0.000001743 -0.000013320 -0.000023328 6 1 0.000014385 0.000009639 -0.000007017 7 1 -0.000006241 0.000001526 0.000001035 8 1 -0.000004545 0.000000336 0.000002685 9 7 0.000031965 0.000045077 0.000001994 10 1 -0.000005405 -0.000010617 0.000024578 11 6 -0.000007640 -0.000019512 -0.000005684 12 1 -0.000002497 -0.000004392 0.000007721 13 1 -0.000001941 -0.000004249 0.000010995 14 6 -0.000005599 -0.000003620 -0.000003668 15 1 -0.000011482 -0.000002624 -0.000002897 16 1 -0.000007863 -0.000007397 -0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045077 RMS 0.000012274 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000018( 1) -0.000011( 17) 0.000010( 33) 2 O 0.000011( 2) 0.000002( 18) -0.000006( 34) 3 C 0.000012( 3) 0.000009( 19) 0.000005( 35) 4 H 0.000001( 4) 0.000010( 20) -0.000014( 36) 5 C 0.000002( 5) -0.000013( 21) -0.000023( 37) 6 H 0.000014( 6) 0.000010( 22) -0.000007( 38) 7 H -0.000006( 7) 0.000002( 23) 0.000001( 39) 8 H -0.000005( 8) 0.000000( 24) 0.000003( 40) 9 N 0.000032( 9) 0.000045( 25) 0.000002( 41) 10 H -0.000005( 10) -0.000011( 26) 0.000025( 42) 11 C -0.000008( 11) -0.000020( 27) -0.000006( 43) 12 H -0.000002( 12) -0.000004( 28) 0.000008( 44) 13 H -0.000002( 13) -0.000004( 29) 0.000011( 45) 14 C -0.000006( 14) -0.000004( 30) -0.000004( 46) 15 H -0.000011( 15) -0.000003( 31) -0.000003( 47) 16 H -0.000008( 16) -0.000007( 32) -0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000045077 RMS 0.000012274 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 --- 0.00157 0.00319 0.00625 0.01371 0.02001 Eigenvalues --- 0.02662 0.04225 0.04500 0.04732 0.04970 Eigenvalues --- 0.05288 0.05698 0.05921 0.07020 0.07300 Eigenvalues --- 0.07411 0.08098 0.09632 0.10735 0.12296 Eigenvalues --- 0.13789 0.15803 0.16285 0.20064 0.21149 Eigenvalues --- 0.26220 0.27842 0.39103 0.39622 0.54918 Eigenvalues --- 0.57076 0.65372 0.69947 0.77886 0.78815 Eigenvalues --- 0.79498 0.83797 0.85623 0.91353 0.94507 Eigenvalues --- 1.15878 1.59803 Angle between quadratic step and forces= 70.33 degrees. Linear search not attempted -- first point. TrRot= -0.000012 -0.000404 0.000015 1.490955 -0.000287 -1.491043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.07398 -0.00002 0.00000 0.00001 -0.00005 0.07393 Y1 0.06030 -0.00001 0.00000 -0.00077 -0.00180 0.05850 Z1 2.17022 0.00001 0.00000 0.00004 0.00008 2.17030 X2 0.11339 0.00001 0.00000 -0.00033 -0.00044 0.11295 Y2 0.03106 0.00000 0.00000 -0.00553 -0.00722 0.02384 Z2 4.48370 -0.00001 0.00000 -0.00005 -0.00002 4.48368 X3 2.49672 0.00001 0.00000 -0.00006 -0.00008 2.49664 Y3 0.08215 0.00001 0.00000 0.00173 0.00094 0.08309 Z3 0.60176 0.00001 0.00000 -0.00007 0.00003 0.60178 X4 3.21463 0.00000 0.00000 -0.00290 -0.00275 3.21188 Y4 2.03030 0.00001 0.00000 0.00288 0.00200 2.03231 Z4 0.66294 -0.00001 0.00000 -0.00185 -0.00117 0.66177 X5 2.16155 0.00000 0.00000 0.00010 0.00007 2.16162 Y5 -0.76207 -0.00001 0.00000 -0.00028 -0.00026 -0.76234 Z5 -2.15183 -0.00002 0.00000 0.00046 0.00030 -2.15152 X6 3.87803 0.00001 0.00000 0.00187 0.00172 3.87975 Y6 -1.07736 0.00001 0.00000 0.00432 0.00311 -1.07425 Z6 1.61234 -0.00001 0.00000 0.00021 0.00000 1.61235 X7 3.87889 -0.00001 0.00000 0.00015 0.00018 3.87907 Y7 -0.35542 0.00000 0.00000 -0.00099 -0.00081 -0.35623 Z7 -3.23678 0.00000 0.00000 0.00031 0.00031 -3.23647 X8 1.88253 0.00000 0.00000 0.00013 -0.00008 1.88245 Y8 -2.81867 0.00000 0.00000 -0.00035 -0.00028 -2.81895 Z8 -2.23104 0.00000 0.00000 0.00203 0.00128 -2.22976 X9 -2.15802 0.00003 0.00000 0.00019 0.00017 -2.15784 Y9 0.20650 0.00005 0.00000 0.00401 0.00355 0.21006 Z9 0.85751 0.00000 0.00000 0.00003 0.00006 0.85757 X10 -3.70046 -0.00001 0.00000 0.00036 0.00031 -3.70015 Y10 0.12212 -0.00001 0.00000 0.00075 0.00010 0.12222 Z10 1.98948 0.00002 0.00000 0.00016 0.00012 1.98960 X11 -2.52570 -0.00001 0.00000 0.00007 0.00009 -2.52561 Y11 -0.13544 -0.00002 0.00000 0.00096 0.00131 -0.13413 Z11 -1.85869 -0.00001 0.00000 0.00030 0.00021 -1.85848 X12 -3.04357 0.00000 0.00000 -0.00035 -0.00050 -3.04407 Y12 -2.10874 0.00000 0.00000 0.00059 0.00110 -2.10764 Z12 -2.27633 0.00001 0.00000 0.00254 0.00188 -2.27445 X13 -4.11541 0.00000 0.00000 0.00030 0.00043 -4.11497 Y13 1.04939 0.00000 0.00000 0.00065 0.00131 1.05070 Z13 -2.46093 0.00001 0.00000 -0.00084 -0.00062 -2.46155 X14 -0.13311 -0.00001 0.00000 0.00014 0.00025 -0.13286 Y14 0.55933 0.00000 0.00000 -0.00108 -0.00053 0.55880 Z14 -3.32115 0.00000 0.00000 -0.00060 -0.00043 -3.32158 X15 0.14152 -0.00001 0.00000 0.00044 0.00074 0.14226 Y15 2.61566 0.00000 0.00000 -0.00108 -0.00056 2.61510 Z15 -3.26689 0.00000 0.00000 -0.00279 -0.00202 -3.26891 X16 -0.37784 -0.00001 0.00000 -0.00018 -0.00007 -0.37791 Y16 0.02311 -0.00001 0.00000 -0.00313 -0.00198 0.02113 Z16 -5.30687 0.00000 0.00000 -0.00002 -0.00001 -5.30688 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007225 0.001800 NO RMS Displacement 0.001555 0.001200 NO Predicted change in Energy=-8.804033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H9N1O1|PCUSER|14-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||5-Pentanelactam (2-Piperidone)| |0,1|C,0.0391496036,0.0319100879,1.148431082|O,0.0600030337,0.01643650 04,2.3726740077|C,1.3212086063,0.0434729643,0.3184357777|H,1.701110611 5,1.0743910074,0.3508146002|C,1.1438430648,-0.4032720924,-1.1386971281 |H,2.0521652799,-0.5701121688,0.8532157137|H,2.052620421,-0.1880824715 ,-1.7128288553|H,0.9961941939,-1.4915776253,-1.1806129024|N,-1.1419732 47,0.1092774644,0.4537767663|H,-1.9582006831,0.0646240785,1.0527861311 |C,-1.3365415234,-0.0716719106,-0.9835764573|H,-1.6105902094,-1.115897 4171,-1.2045810029|H,-2.1777803797,0.555313766,-1.3022670553|C,-0.0704 393435,0.2959832251,-1.7574790523|H,0.0748887163,1.3841451406,-1.72876 52299|H,-0.199941938,0.0122277904,-2.8082761571||Version=x86-Win32-G03 RevB.04|State=1-A|HF=-325.9461446|RMSD=3.219e-009|RMSF=1.227e-005|Dipo le=-0.3295213,-0.0465279,-1.5286832|DipoleDeriv=1.2814594,-0.0080294,0 .4431695,-0.006505,0.231879,-0.1273434,0.2892121,-0.0578473,1.5603994, -0.6273709,0.0031951,0.0378011,0.0001389,-0.3921674,0.0145145,-0.19105 66,0.0096736,-1.3999156,-0.134344,-0.0136516,0.1336936,-0.0278638,0.13 27643,0.0496537,0.1009472,0.0038207,0.0299509,0.0254201,-0.0333035,0.0 089521,-0.0565468,-0.0933853,-0.0346074,0.0376603,-0.0014172,0.0083165 ,0.0869478,0.0263209,-0.0167689,-0.0124073,0.1499689,0.0255451,-0.0294 315,-0.0042795,0.111616,-0.0127852,0.0493952,-0.0454759,0.0780279,0.02 62788,0.0302973,-0.0610966,0.0373783,-0.0377382,-0.1329496,-0.007818,0 .0974924,-0.0237145,0.0482687,0.0191912,0.0955702,0.0048845,-0.0549626 ,0.030133,-0.0447546,-0.0338019,0.0002223,-0.1652311,-0.0277641,-0.023 0511,-0.0036238,-0.0016736,-0.8051419,0.0052405,-0.5895573,0.1102291,- 0.4549546,0.1286868,-0.2736852,-0.0355679,-0.7460618,0.1282288,-0.0072 775,-0.0155378,-0.0487683,0.2985912,0.0046489,0.0208899,0.00103,0.0569 785,0.2117441,0.0054633,0.0749074,0.0086208,0.3833724,0.0261535,0.1823 841,0.0948649,0.6548153,0.0069307,-0.0360481,-0.0082704,-0.1041376,-0. 17382,-0.0957987,-0.0531728,-0.032057,-0.1156294,-0.1222315,0.0758131, -0.0711271,0.1058599,-0.0145479,0.0315047,-0.0417075,0.0103386,-0.0385 596,0.0623174,0.0155409,0.0080257,0.0000466,0.1337233,-0.0162022,-0.02 42563,0.0232239,0.0852999,-0.0136144,-0.0280534,0.0130758,-0.0207842,- 0.1559024,0.0235613,0.0034154,-0.0246756,0.0558594,0.0152562,-0.002032 8,-0.0365784,-0.002418,0.0451621,-0.0520413,-0.0326217,-0.025746,-0.16 86951|Polar=62.0724814,-0.4070403,45.7403774,3.5711212,0.2541371,68.11 28024|PolarDeriv=0.0985864,-0.0739024,0.024802,2.2808242,-0.1985265,1. 2027466,-0.6542477,0.889107,0.0964006,-0.2071817,0.3738822,-0.6997614, 1.5346791,-0.4266841,0.6915426,-1.9798346,-0.2104357,-4.4530596,0.7297 858,0.0125273,-0.2535284,3.3235945,-0.0184601,-0.7973861,0.2918491,0.3 041834,-0.0484076,0.198954,3.7839387,-0.0801678,1.7836364,0.0395784,-0 .0554306,2.2826311,-0.0370431,14.6951683,-1.245516,0.5523499,-1.939753 3,-2.9955561,1.0425471,-0.3444102,1.2307032,-3.6479738,-3.927516,1.618 7034,-1.0758835,1.6412547,-3.8352421,1.1871151,-0.7031622,0.09802,0.81 02926,0.9640742,2.9594496,2.3360815,1.4131967,0.8547009,-0.0348244,0.1 940112,1.7673426,2.9879152,6.2369091,-0.0264708,0.8565603,0.7994923,0. 6708732,0.0684552,0.2645217,0.9133789,1.5478289,-0.3242332,-2.6731198, -1.0060614,1.3236207,3.4551757,-0.0232588,-1.0108757,-1.7143658,0.6976 104,6.3560531,0.0025711,0.8414989,-1.6668551,3.2985567,-0.1656861,0.26 25335,-1.4686209,-0.7473726,-1.7397836,5.0664882,-1.8873601,1.1034806, 2.5510994,-0.6969096,1.3430889,-1.8417711,2.5896344,-1.9205058,-1.0352 202,1.417677,-1.2874285,2.2883483,-0.8319285,0.5039058,2.2338234,-1.59 4515,2.6270063,7.3694477,0.3789725,0.0955257,-3.5859458,0.1099842,2.00 82149,0.6384685,1.6260372,-0.2669652,-0.1080557,-1.2459503,0.5241815,- 2.8415989,0.0791941,-0.2238952,3.5283492,0.4181383,-3.6109514,0.097262 1,-1.5920115,-0.4882127,-0.8311757,0.0023545,-0.0888154,-0.367356,0.58 28338,-8.1741318,-0.0647048,-1.0665072,-0.5540759,-0.4533,0.106995,-0. 3560534,0.2416776,-1.913774,-0.1330035,2.3350943,0.5173785,-0.5844488, -2.6141298,0.0454841,1.5183321,0.255457,-1.423735,0.7499148,-0.8319724 ,-0.4232333,0.7086201,-5.0042685,-0.4299319,-0.3907598,-0.359886,-0.27 62018,-2.5328283,-7.1489649,-0.0166723,-0.060365,2.7402523,-0.0913509, -2.5996959,-0.3596868,-1.3142991,-0.1059206,0.0994733,0.9958461,0.1601 824,4.0868652,-0.0609311,-0.0439382,-3.1045822,-0.01646,3.2343788,2.36 54737,-1.7830476,2.4160689,2.7845191,-0.2734581,-0.5160321,-1.7511011, 3.8297963,4.264487,0.6978927,2.5965728,0.2343987,2.165674,0.3424027,2. 4920686,1.1541221,0.6627395,1.1289791,-2.5827861,-2.068268,-1.321662,- 1.6429523,-0.4632475,-0.354233,-1.4357364,-3.2862348,-6.8397099,-0.979 4135,-2.3945853,-2.2706325,-0.489085,-0.561748,-1.1613238,-1.2927376,- 2.6141078,-2.3440398,-7.3920378,2.7038608,-1.2752669,-2.6437102,0.5412 328,-1.1598807,2.5593057,-3.0762291,1.9605847,0.7649966,-1.4146815,0.9 218484,-1.7283865,0.5912582,-0.5146011,-2.6155411,1.5246932,-2.2032137 ,0.2847408,0.797302,-1.1822553,-1.7011248,0.3780275,1.4938313,1.393712 3,-1.223176,-6.3233239,0.038215,0.3935429,2.4878891,-1.7943691,0.22084 98,-0.4384348,1.3569387,1.5662427,6.2313984,0.4773982,1.7214728,0.5765 282,0.0280079,-0.2792665,-0.0043974,0.5170016,0.5433531,8.0349733,-0.1 397539,-1.4376393,0.4903008,0.6140166,-0.1023964,-0.0057564,0.048299,1 .7054286,-1.2080383,-0.7413024,-0.5926218,0.1522697,-2.0035793,-0.0403 277,-0.8844984,-0.5295752,-0.0788231,-0.0928419,-0.0280332,-2.2010386, -1.409247,-0.2963994,-0.0565424,-0.3212169,-1.0360377,-0.8254536,-10.3 318537|HyperPolar=-11.6771937,1.9548066,2.4585016,-3.1949902,15.859378 4,-6.852768,-24.9121069,9.9528266,-18.3361201,-114.1150998|PG=C01 [X(C 5H9N1O1)]|NImag=0||0.59850858,-0.00896697,0.21926891,0.01665660,-0.008 22997,0.97222273,-0.10848234,0.00189873,0.00464351,0.09846848,0.001179 15,-0.07628464,0.00543418,-0.00333903,0.03396381,0.01487121,0.00538245 ,-0.69523000,0.02169592,-0.01091333,0.80798644,-0.16022769,0.00067737, 0.03074534,0.00799398,0.00126517,0.01185009,0.51983170,-0.00043969,-0. 08765948,-0.00063071,0.00183048,0.01792903,0.00111296,-0.02162916,0.55 442062,0.03342484,0.00026169,-0.10137368,0.03603484,0.00302504,-0.0392 2075,0.05653709,-0.03108827,0.49659681,-0.01261521,-0.03165426,0.00025 618,0.00056159,0.00362068,-0.00012816,-0.07753189,-0.08638510,-0.00220 807,0.08275423,-0.00049868,0.00024479,0.00027484,-0.00025046,0.0010943 9,0.00020504,-0.08213819,-0.27241551,-0.00384070,0.09119586,0.29635857 ,0.00477230,0.01850082,-0.00091021,0.00083641,-0.00331997,-0.00085829, -0.00085348,-0.00128564,-0.04560405,-0.00007245,0.00645067,0.05292161, 0.01639799,0.00980572,0.02661761,-0.00762234,-0.00160217,0.00615175,-0 .08740890,-0.00175605,-0.01155801,-0.00101686,-0.00226950,-0.01135975, 0.54932406,0.00248989,-0.00049803,0.00113949,-0.00206018,0.00137879,0. 00241296,-0.00348379,-0.09219329,-0.03103932,-0.00190554,-0.00981478,- 0.03260115,0.03400422,0.56812515,0.00456531,-0.00453827,-0.02071315,0. 00150176,-0.00027379,-0.00101794,-0.01201338,-0.03398995,-0.17404678,0 .00010399,-0.00121642,-0.00265450,-0.06024412,-0.00467041,0.48073347,- 0.02392492,0.01885727,-0.01739983,0.00416492,-0.00284620,-0.00011950,- 0.16576913,0.10355173,-0.08471093,0.00882678,-0.00672959,0.00623443,-0 .00112038,0.00017681,-0.00102683,0.18037245,-0.00392367,0.00062866,0.0 0134048,-0.00027379,0.00020235,-0.00142912,0.10438400,-0.13534283,0.07 298469,0.02148809,-0.01811211,0.01465374,-0.00963467,0.00686944,-0.005 93243,-0.11117197,0.14428763,0.01121904,-0.01183932,0.00861265,-0.0000 3142,0.00074990,0.00050233,-0.08773579,0.07440177,-0.11184479,0.000663 27,-0.00024782,0.00031310,-0.02112233,0.01812366,-0.01287794,0.0932000 0,-0.07969171,0.12148459,-0.00053011,-0.00028871,-0.00204085,0.0005227 5,0.00000774,0.00023423,0.00583145,0.00113765,-0.00283238,0.00062815,0 .00044611,0.00030364,-0.22735975,-0.04498068,0.11251058,0.00014491,0.0 0022189,0.00058341,0.24685505,-0.00122013,0.00005258,-0.00160933,0.000 75781,-0.00000288,-0.00105753,0.00974824,0.00129936,-0.00689109,0.0006 4792,0.00071085,0.00024196,-0.04635386,-0.06280136,0.02949518,-0.00028 746,0.00005260,0.00038236,0.04857318,0.06366890,-0.00740643,-0.0017679 9,-0.00363533,0.00288962,0.00028941,-0.00252308,0.02825854,0.00509044, -0.01786508,-0.00001824,-0.00010727,0.00184110,0.11289587,0.02876045,- 0.11911110,-0.00029925,0.00057239,0.00050855,-0.12100981,-0.02999808,0 .13069797,-0.00034313,0.00075357,0.00028533,0.00015542,-0.00007368,-0. 00035003,-0.00107016,-0.00439010,-0.00099249,0.00085070,-0.00011564,-0 .00142788,-0.05720179,-0.03620693,0.00158560,0.00015211,-0.00027913,0. 00003518,-0.00334988,-0.02784678,-0.00117597,0.05961438,-0.00124277,-0 .00054421,0.00010235,0.00048380,0.00022163,-0.00042231,-0.00127681,-0. 00778976,-0.00082012,0.00017865,0.00097017,-0.00169527,-0.03569863,-0. 29628046,-0.00806587,-0.00026341,0.00081529,-0.00028214,-0.00158951,-0 .00653671,0.00036292,0.03718550,0.32364458,-0.00157767,-0.00078649,0.0 0102432,0.00028003,0.00053694,-0.00022761,-0.00573520,-0.03308850,-0.0 0222592,-0.00008691,-0.00225586,-0.00621137,0.00132246,-0.00723752,-0. 05036423,-0.00009971,0.00050582,0.00156938,0.00176772,0.01754971,0.000 58844,0.00313789,0.00890456,0.05572393,-0.29262847,0.01548564,-0.06262 552,0.00258625,0.00097161,-0.04850075,-0.03149376,0.00172634,-0.011468 92,-0.00181280,0.00047970,0.00053990,0.00040415,-0.00000041,-0.0032291 1,-0.00289932,-0.00002635,0.00277933,0.00131948,-0.00035927,0.00104499 ,-0.00008610,0.00077029,0.00053302,0.75517890,0.00335368,-0.04485543,- 0.00491240,0.00085156,0.02012503,0.00815715,-0.00147711,0.01061025,-0. 00154926,0.00222606,-0.00015146,-0.00062471,0.00082189,-0.00048954,0.0 0048296,-0.00061225,0.00003883,0.00041470,-0.00016367,0.00006991,-0.00 008645,-0.00023509,0.00027874,-0.00002426,0.01532611,0.06841125,-0.055 43928,0.00381477,-0.16193782,-0.06960122,0.00552334,-0.07032504,0.0140 6830,-0.00103696,0.01533463,0.00147392,0.00056685,0.00011697,-0.004402 30,0.00030323,0.00153444,0.00471199,-0.00008757,-0.00178302,-0.0001043 9,0.00018241,0.00089864,-0.00000218,-0.00016706,0.00000744,-0.03790119 ,0.02058335,0.69957786,-0.03117373,-0.00292087,0.02610471,0.00701854,0 .00035001,-0.00013639,-0.00210584,0.00124796,-0.00490675,-0.00042510,- 0.00017819,0.00012842,0.00012893,-0.00005296,-0.00069839,-0.00132402,- 0.00024132,0.00067796,0.00013884,0.00000636,0.00007855,-0.00000179,0.0 0006745,0.00010523,-0.31060557,-0.01319637,0.17187998,0.32682696,0.005 62333,0.00231487,0.00011214,-0.00071240,-0.00631058,-0.00137269,0.0003 7214,0.00654579,-0.00028437,0.00142835,-0.00021028,-0.00054644,-0.0003 6693,-0.00006234,0.00014813,-0.00066340,0.00016053,0.00067381,-0.00001 779,-0.00008085,0.00011070,-0.00006683,-0.00007073,-0.00002113,-0.0235 6511,-0.01374470,0.01160001,0.01497166,0.01410029,-0.01400222,-0.00082 274,0.01921863,0.00246896,-0.00017951,-0.00210401,-0.00283788,0.000243 51,-0.00187837,-0.00012849,0.00000148,0.00000544,-0.00025017,-0.000012 27,-0.00023821,-0.00077040,0.00005976,0.00054630,0.00004066,-0.0000312 2,0.00006120,0.00007510,-0.00003950,0.00007926,0.17588601,0.00698926,- 0.19678784,-0.18424291,-0.00844670,0.19826145,0.01119355,-0.00337814,- 0.02361797,-0.00456353,0.00037630,-0.00486485,-0.00002529,-0.00105918, 0.00194099,-0.00008963,0.00019183,-0.00013492,-0.03519982,-0.00314885, 0.01342344,0.00055739,0.00012626,0.00040518,-0.00321522,0.00219650,-0. 00262492,0.00183182,-0.00127981,0.00078585,-0.11981504,-0.00324172,-0. 02053590,0.01046590,0.00303162,0.02598895,0.56841573,0.00152433,-0.013 53858,0.00670016,0.00174222,0.00820742,-0.00042337,-0.00094049,-0.0008 7401,0.00002365,-0.00043033,0.00016660,-0.00005464,0.01481227,0.005481 77,-0.00922752,0.00032709,0.00007438,-0.00013326,0.00424430,-0.0014106 7,0.00199008,0.00138126,0.00020367,-0.00068714,-0.00643978,-0.05686991 ,-0.02831487,0.00040153,-0.00319902,0.00345935,-0.03099757,0.57842927, -0.02343471,-0.00062092,-0.02070512,0.00426545,-0.00084656,0.00895809, 0.00019149,0.00077973,0.00148653,0.00061973,-0.00015974,-0.00057529,-0 .00798796,-0.00546682,0.01054336,0.00075871,-0.00026447,-0.00081109,-0 .00411884,0.00179934,-0.00180457,0.00029411,-0.00025472,0.00021492,-0. 00385403,-0.02069107,-0.21100154,-0.00594224,-0.00236652,-0.01197445,0 .03073693,-0.00139865,0.46548642,0.00111586,-0.00137825,-0.00014842,-0 .00036651,0.00047884,-0.00014181,-0.00039899,0.00005290,-0.00012677,0. 00004188,0.00013683,0.00003316,0.00172222,-0.00173385,-0.00030631,-0.0 0006188,0.00002434,-0.00003817,0.00027653,0.00042884,0.00017327,-0.000 17531,0.00107877,-0.00011004,0.00100584,-0.00557290,-0.00541972,-0.000 11065,0.00035415,0.00008443,-0.06840849,-0.05084837,-0.00935848,0.0690 8393,0.00289754,-0.00025458,0.00107431,-0.00076313,-0.00008566,-0.0010 2815,0.00006556,0.00004438,0.00008314,0.00001224,0.00004848,0.00018556 ,0.00050395,0.00057701,-0.00019406,-0.00002300,-0.00000889,0.00000303, -0.00001271,0.00024415,0.00014138,-0.00076688,0.00059358,-0.00033242,- 0.00233899,0.00543111,-0.00934621,-0.00049371,-0.00038599,-0.00059425, -0.05245074,-0.27411854,-0.03542252,0.06099959,0.29475745,0.00817683,- 0.00507897,0.00332037,-0.00181489,0.00204975,-0.00381691,-0.00019324,- 0.00017194,0.00001218,-0.00018959,0.00004419,0.00005851,-0.00113419,-0 .00028992,-0.00046041,-0.00009053,0.00003717,0.00015582,-0.00006651,0. 00005258,0.00007336,-0.00002454,-0.00020725,0.00025225,-0.01788167,-0. 03164865,-0.02494241,-0.00033066,-0.00054215,-0.00001292,-0.00958060,- 0.03621500,-0.05191640,0.01206181,0.04536983,0.07159897,0.00175824,0.0 0060595,0.00023903,-0.00037303,0.00000126,-0.00059195,0.00069103,0.000 08985,0.00051802,-0.00000147,-0.00003583,-0.00001186,-0.00360709,-0.00 255916,0.00456023,-0.00001975,-0.00001035,-0.00007411,-0.00147347,0.00 079985,-0.00084694,0.00033445,0.00000499,0.00012195,-0.00239005,-0.000 05563,-0.00404971,0.00046597,-0.00031468,-0.00037032,-0.19920794,0.114 53664,-0.05427907,0.00697951,-0.00411633,0.00264606,0.21577616,-0.0009 4428,0.00005757,-0.00153528,-0.00019610,-0.00014055,-0.00004201,0.0002 0693,-0.00002615,0.00007051,0.00000882,0.00001568,0.00006320,-0.001304 18,-0.00005662,0.00089597,-0.00001656,-0.00001768,0.00000338,-0.000391 41,0.00050991,-0.00005804,-0.00031987,0.00047524,-0.00002617,-0.007337 69,0.00728979,-0.00134820,0.00034258,0.00039237,0.00069604,0.11778218, -0.14377568,0.04122179,0.02501145,-0.01976220,0.00750042,-0.12442356,0 .14867807,0.00752903,0.00398626,-0.00124015,-0.00257545,-0.00133253,-0 .00329715,-0.00012086,-0.00047462,-0.00027277,-0.00018029,0.00005122,0 .00016140,0.00273660,0.00151882,-0.00227839,-0.00004524,0.00006991,0.0 0017560,0.00109135,-0.00028501,0.00072266,-0.00024159,0.00017521,-0.00 013844,-0.03590641,0.01496185,-0.02240263,-0.00003589,-0.00012022,0.00 076873,-0.04879835,0.03815419,-0.06630795,0.00393681,-0.00173850,0.003 31686,0.06062818,-0.04315717,0.08276831,0.00424258,0.00048970,0.000791 84,-0.00144279,-0.00038109,-0.00067243,-0.00506700,0.00162003,-0.00953 490,-0.00015586,0.00028890,0.00093752,-0.14783342,0.03935101,-0.034066 54,0.00100656,-0.00002731,0.00093780,-0.02160445,0.01424429,-0.0131592 4,0.00260403,-0.00122734,0.00186758,0.00484014,0.00206551,0.00306925,0 .00013764,0.00008305,-0.00348393,-0.15987167,-0.02641808,0.04690149,-0 .00738243,-0.00197674,0.00479964,-0.02067204,-0.00906319,0.01349656,0. 45626012,0.00014173,0.00159928,0.00044249,0.00000368,-0.00023769,-0.00 080992,-0.00725688,0.00591996,-0.00069478,-0.00114562,0.00039706,-0.00 105285,0.03842162,-0.10785757,0.02098785,-0.00057036,-0.00054748,-0.00 324856,-0.00685044,0.00323139,-0.00444265,0.02869279,-0.01662182,0.015 78854,0.00648732,0.00210629,-0.00333880,-0.00041592,0.00024106,-0.0019 7726,-0.02719361,-0.09139395,0.01579696,-0.02822942,-0.00865998,0.0180 8957,0.01571139,0.00535111,-0.01152985,0.02378907,0.57599279,0.0003907 9,0.00152186,0.00039965,-0.00046531,-0.00062912,0.00146264,-0.03041405 ,0.01682254,-0.02035064,0.00020615,0.00051123,0.00139976,-0.03180516,0 .01892380,-0.09786964,-0.00041154,-0.00226096,-0.00602869,0.01364026,- 0.00913261,0.00853197,0.00076299,0.00032677,-0.00008906,0.03678098,0.0 0712458,-0.02946360,-0.00218889,0.00094071,-0.00533359,0.03765693,0.01 365601,-0.10563964,-0.00305120,0.00006263,0.00260295,-0.00805537,-0.00 353244,0.00717035,0.01686403,0.03282785,0.58512737,-0.00054439,-0.0000 6201,-0.00020937,0.00028955,-0.00004579,0.00028861,0.00124015,-0.00007 555,0.00125737,-0.00011168,-0.00051927,-0.00030638,0.00310682,0.029304 69,0.00025944,-0.00002123,-0.00016504,0.00037657,0.00101721,-0.0005144 1,0.00070176,-0.00426730,0.00278041,-0.00301739,0.00163968,0.00150391, -0.00100603,-0.00003731,0.00012755,-0.00010744,-0.00714978,-0.03141771 ,-0.00209333,-0.00454971,-0.00139721,0.00404409,0.00110171,0.00004719, -0.00078114,-0.05302551,-0.03244870,-0.00090329,0.06230714,-0.00022962 ,-0.00018479,0.00028183,0.00005047,-0.00004659,0.00029404,-0.00088418, 0.00072013,-0.00098880,0.00042144,0.00047394,0.00080339,-0.00081723,-0 .01657127,-0.00019876,0.00008398,0.00038782,-0.00007965,0.00028355,0.0 0055699,-0.00028243,0.00303223,0.00007381,0.00123531,0.00067954,0.0009 4444,0.00020394,0.00001819,-0.00004856,0.00013431,-0.00182940,-0.00790 935,-0.00120337,-0.00129247,0.00115372,0.00091429,-0.00033884,0.001055 88,0.00000334,-0.03425449,-0.29953159,-0.00852511,0.03610315,0.3266909 6,-0.00002125,0.00031245,-0.00053156,-0.00005903,-0.00006645,0.0002452 6,0.00050638,0.00106906,0.00081733,-0.00031008,-0.00020908,-0.00010777 ,0.00132201,0.01357465,-0.00030243,0.00003340,-0.00016577,0.00018183,0 .00023400,-0.00060743,0.00026674,-0.00221379,0.00167097,-0.00045164,-0 .00026741,-0.00013958,0.00149118,0.00006501,-0.00015493,0.00010676,0.0 0285480,0.01766534,0.00010181,0.00261699,0.00110611,-0.00094496,-0.000 73871,-0.00050137,0.00050763,-0.00134137,-0.01012535,-0.05369134,0.001 54167,0.00823370,0.05197532,-0.00274681,0.00007526,-0.00029819,0.00108 906,0.00003720,0.00041404,-0.00448966,0.00447789,-0.00137393,0.0000971 6,-0.00000388,0.00038095,-0.00271379,-0.00919428,-0.02692566,-0.000084 50,-0.00049098,-0.00187590,0.00079852,-0.00082107,0.00049819,0.0009525 4,0.00002842,0.00070520,-0.00524332,-0.00159397,0.00325847,0.00060121, -0.00028471,0.00164966,0.00508202,0.00852269,0.02730075,0.00122820,-0. 00013947,-0.00042201,0.00063778,0.00059767,-0.00073333,-0.05203592,-0. 00913665,-0.02900732,-0.00099535,-0.00102631,-0.00422261,0.05782287,0. 00025616,-0.00034691,0.00001541,-0.00002364,-0.00001385,-0.00006616,0. 00236721,-0.00118851,0.00074798,0.00029274,0.00022361,0.00028132,0.001 43354,0.00419310,0.01629741,0.00018731,0.00051148,0.00076985,-0.000619 52,0.00043581,-0.00057486,-0.00074441,0.00056700,-0.00006140,-0.001858 94,0.00080538,0.00086177,0.00009359,0.00035814,0.00051973,0.00087433,0 .00052660,0.00909754,0.00048955,0.00042597,0.00009607,0.00010445,-0.00 004673,-0.00028290,-0.00858333,-0.06998885,-0.06863776,-0.00322122,-0. 00776554,-0.03166232,0.00895219,0.07130329,0.00027561,-0.00009565,0.00 147869,-0.00006919,-0.00004730,-0.00053398,-0.00225335,0.00224658,0.00 043533,-0.00000098,-0.00006861,0.00010358,-0.00118230,-0.00343963,-0.0 1087657,0.00003524,-0.00039196,-0.00070464,-0.00023308,-0.00009124,0.0 0074853,0.00025226,0.00041146,0.00024832,0.00407077,0.00096253,-0.0003 1726,-0.00055774,0.00026965,-0.00071837,-0.00363556,-0.00519434,-0.016 05506,-0.00020554,0.00063010,0.00070274,0.00030458,-0.00025063,0.00034 593,-0.02740730,-0.06671324,-0.28822848,-0.00004513,-0.00082604,0.0003 3584,0.03065170,0.07259830,0.31303540||0.00001827,0.00001108,-0.000010 16,-0.00001055,-0.00000203,0.00000569,-0.00001233,-0.00000853,-0.00000 522,-0.00000051,-0.00000968,0.00001436,-0.00000174,0.00001332,0.000023 33,-0.00001439,-0.00000964,0.00000702,0.00000624,-0.00000153,-0.000001 04,0.00000454,-0.00000034,-0.00000269,-0.00003196,-0.00004508,-0.00000 199,0.00000540,0.00001062,-0.00002458,0.00000764,0.00001951,0.00000568 ,0.00000250,0.00000439,-0.00000772,0.00000194,0.00000425,-0.00001100,0 .00000560,0.00000362,0.00000367,0.00001148,0.00000262,0.00000290,0.000 00786,0.00000740,0.00000174|||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 55 minutes 13.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 12:05:01 2010.