Entering Gaussian System, Link 0=g03 Input=c00030.gjf Output=c00030.log Initial command: l1.exe .\gxx.inp c00030.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4032. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------- o-Cresol -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70702 -0.50363 0.00002 C 0.69984 -0.49299 -0.00004 C 1.3444 0.74914 -0.00005 C 0.6288 1.9463 0. C -0.76717 1.91005 0.00006 C -1.43587 0.68849 0.00006 H 2.43217 0.77032 -0.0001 H 1.15575 2.89601 0. H -1.33907 2.83414 0.00009 H -2.52016 0.63329 0.0001 O -1.42843 -1.6698 0.00006 H -0.81859 -2.42244 -0.00013 C 1.47707 -1.78889 -0.00008 H 2.5536 -1.59626 -0.0003 H 1.26189 -2.4037 0.88634 H 1.26158 -2.40385 -0.88632 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 -0.707019 -0.503628 0.000022 2 6 0 0.699842 -0.492990 -0.000041 3 6 0 1.344397 0.749139 -0.000051 4 6 0 0.628802 1.946303 0.000002 5 6 0 -0.767172 1.910051 0.000057 6 6 0 -1.435867 0.688493 0.000062 7 1 0 2.432173 0.770325 -0.000101 8 1 0 1.155745 2.896013 -0.000004 9 1 0 -1.339069 2.834144 0.000091 10 1 0 -2.520157 0.633292 0.000099 11 8 0 -1.428435 -1.669802 0.000059 12 1 0 -0.818585 -2.422444 -0.000133 13 6 0 1.477068 -1.788885 -0.000076 14 1 0 2.553597 -1.596256 -0.000297 15 1 0 1.261887 -2.403702 0.886344 16 1 0 1.261576 -2.403850 -0.886321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406901 0.000000 3 C 2.403691 1.399405 0.000000 4 C 2.790445 2.440328 1.394732 0.000000 5 C 2.414429 2.815447 2.409656 1.396444 0.000000 6 C 1.397274 2.440729 2.780925 2.417632 1.392608 7 H 3.387843 2.144046 1.087983 2.152922 3.396290 8 H 3.876525 3.419530 2.155147 1.086102 2.160955 9 H 3.397088 3.902176 3.398269 2.158883 1.086744 10 H 2.140107 3.411291 3.866290 3.411736 2.168657 11 O 1.371278 2.431964 3.679656 4.160342 3.640415 12 H 1.922057 2.455283 3.838936 4.602270 4.332801 13 C 2.534190 1.511100 2.541489 3.830299 4.326516 14 H 3.438816 2.157221 2.638758 4.031695 4.829255 15 H 2.876184 2.179998 3.276111 4.484299 4.848819 16 H 2.876076 2.180005 3.276229 4.484396 4.848838 6 7 8 9 10 6 C 0.000000 7 H 3.868906 0.000000 8 H 3.404349 2.479479 0.000000 9 H 2.147833 4.299025 2.495581 0.000000 10 H 1.085694 4.954225 4.316498 2.497742 0.000000 11 O 2.358307 4.567112 5.246394 4.504832 2.548745 12 H 3.171588 4.556447 5.673091 5.282293 3.497552 13 C 3.823950 2.731627 4.695904 5.413227 4.673836 14 H 4.597380 2.369694 4.704729 5.897567 5.542009 15 H 4.198219 3.497113 5.374370 5.914849 4.930782 16 H 4.198150 3.497295 5.374505 5.914868 4.930667 11 12 13 14 15 11 O 0.000000 12 H 0.968704 0.000000 13 C 2.907942 2.381474 0.000000 14 H 3.982711 3.471916 1.093628 0.000000 15 H 2.926079 2.261538 1.100019 1.762560 0.000000 16 H 2.925860 2.261138 1.100022 1.762545 1.772666 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395560 0.772690 0.000022 2 6 0 -0.589441 -0.620788 -0.000041 3 6 0 0.545859 -1.438975 -0.000051 4 6 0 1.834290 -0.904913 0.000002 5 6 0 2.001248 0.481515 0.000057 6 6 0 0.889808 1.320598 0.000062 7 1 0 0.408774 -2.518287 -0.000101 8 1 0 2.697361 -1.564250 -0.000004 9 1 0 2.998626 0.913079 0.000091 10 1 0 0.992732 2.401402 0.000099 11 8 0 -1.444543 1.655887 0.000059 12 1 0 -2.277805 1.161862 -0.000133 13 6 0 -1.984510 -1.201482 -0.000076 14 1 0 -1.950337 -2.294576 -0.000297 15 1 0 -2.561538 -0.899257 0.886344 16 1 0 -2.561640 -0.898928 -0.886321 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2380578 2.1961463 1.3194288 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.747499157486 1.460172021129 0.000040810579 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.747499157486 1.460172021129 0.000040810579 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.747499157486 1.460172021129 0.000040810579 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.747499157486 1.460172021129 0.000040810579 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.113881821901 -1.173119983534 -0.000078043746 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.113881821901 -1.173119983534 -0.000078043746 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.113881821901 -1.173119983534 -0.000078043746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.113881821901 -1.173119983534 -0.000078043746 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.031523239195 -2.719269559026 -0.000095763897 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 1.031523239195 -2.719269559026 -0.000095763897 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 1.031523239195 -2.719269559026 -0.000095763897 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.031523239195 -2.719269559026 -0.000095763897 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.466306185985 -1.710038043133 0.000003180273 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.466306185985 -1.710038043133 0.000003180273 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.466306185985 -1.710038043133 0.000003180273 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.466306185985 -1.710038043133 0.000003180273 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.781810115421 0.909930825520 0.000107961430 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.781810115421 0.909930825520 0.000107961430 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.781810115421 0.909930825520 0.000107961430 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.781810115421 0.909930825520 0.000107961430 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.681494005677 2.495567890542 0.000117655536 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.681494005677 2.495567890542 0.000117655536 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.681494005677 2.495567890542 0.000117655536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.681494005677 2.495567890542 0.000117655536 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.772470967755 -4.758873271761 -0.000190863609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.772470967755 -4.758873271761 -0.000190863609 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.097273612695 -2.956004649075 -0.000008396567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.097273612695 -2.956004649075 -0.000008396567 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.666582859586 1.725470152001 0.000172669621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.666582859586 1.725470152001 0.000172669621 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.875991243556 4.537992116303 0.000187364321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.875991243556 4.537992116303 0.000187364321 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.729789774234 3.129173305619 0.000112240337 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 O11 Shell 34 SP 3 bf 100 - 103 -2.729789774234 3.129173305619 0.000112240337 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 O11 Shell 35 SP 1 bf 104 - 107 -2.729789774234 3.129173305619 0.000112240337 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.729789774234 3.129173305619 0.000112240337 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -4.304427303820 2.195601139528 -0.000251119228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -4.304427303820 2.195601139528 -0.000251119228 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 -3.750180547016 -2.270472461521 -0.000144108194 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 C13 Shell 40 SP 3 bf 117 - 120 -3.750180547016 -2.270472461521 -0.000144108194 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 C13 Shell 41 SP 1 bf 121 - 124 -3.750180547016 -2.270472461521 -0.000144108194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 -3.750180547016 -2.270472461521 -0.000144108194 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -3.685602332695 -4.336120490791 -0.000560983499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -3.685602332695 -4.336120490791 -0.000560983499 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -4.840605278258 -1.699348597466 1.674947788824 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -4.840605278258 -1.699348597466 1.674947788824 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -4.840797694195 -1.698726983547 -1.674904534436 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -4.840797694195 -1.698726983547 -1.674904534436 0.1612777588D+00 0.1000000000D+01 There are 136 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4698496717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -346.782620371 A.U. after 14 cycles Convg = 0.3139D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 30 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 274 with in-core refinement. Isotropic polarizability for W= 0.000000 71.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17454 -10.24227 -10.19634 -10.19340 -10.18568 Alpha occ. eigenvalues -- -10.18456 -10.17890 -10.17791 -1.05445 -0.84555 Alpha occ. eigenvalues -- -0.77169 -0.73296 -0.68947 -0.60150 -0.59775 Alpha occ. eigenvalues -- -0.53377 -0.48814 -0.46022 -0.43440 -0.43109 Alpha occ. eigenvalues -- -0.41003 -0.39646 -0.38713 -0.38298 -0.35041 Alpha occ. eigenvalues -- -0.33216 -0.32695 -0.24107 -0.21423 Alpha virt. eigenvalues -- 0.00571 0.01781 0.06441 0.10066 0.13415 Alpha virt. eigenvalues -- 0.14492 0.14530 0.17147 0.17692 0.19643 Alpha virt. eigenvalues -- 0.19879 0.23096 0.25439 0.30832 0.32518 Alpha virt. eigenvalues -- 0.35533 0.37001 0.48474 0.50873 0.51975 Alpha virt. eigenvalues -- 0.53438 0.55234 0.55601 0.59708 0.60899 Alpha virt. eigenvalues -- 0.61117 0.61843 0.62157 0.62961 0.64962 Alpha virt. eigenvalues -- 0.67295 0.70869 0.71912 0.74785 0.77747 Alpha virt. eigenvalues -- 0.79423 0.83664 0.83767 0.85945 0.85986 Alpha virt. eigenvalues -- 0.86989 0.92163 0.92919 0.94475 0.96669 Alpha virt. eigenvalues -- 0.98426 1.01806 1.04722 1.06267 1.10682 Alpha virt. eigenvalues -- 1.13056 1.17864 1.23979 1.25318 1.27862 Alpha virt. eigenvalues -- 1.35228 1.37170 1.38589 1.41833 1.45585 Alpha virt. eigenvalues -- 1.48735 1.50447 1.50824 1.73380 1.73549 Alpha virt. eigenvalues -- 1.75834 1.79551 1.82845 1.85682 1.90009 Alpha virt. eigenvalues -- 1.91657 1.91861 1.96452 1.98253 1.99134 Alpha virt. eigenvalues -- 2.08161 2.10603 2.14851 2.17605 2.24370 Alpha virt. eigenvalues -- 2.28402 2.28518 2.29621 2.32359 2.33318 Alpha virt. eigenvalues -- 2.33785 2.44289 2.53591 2.55727 2.61246 Alpha virt. eigenvalues -- 2.66503 2.69600 2.74122 2.76556 2.79359 Alpha virt. eigenvalues -- 2.85028 2.99555 3.13641 3.42298 3.97507 Alpha virt. eigenvalues -- 4.09427 4.11954 4.17158 4.28098 4.39218 Alpha virt. eigenvalues -- 4.41801 4.74959 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17454 -10.24227 -10.19634 -10.19340 -10.18568 1 1 C 1S -0.00006 0.99295 -0.00020 -0.00536 0.00019 2 2S 0.00007 0.04941 -0.00012 -0.00079 0.00012 3 2PX -0.00030 -0.00070 0.00015 0.00005 -0.00001 4 2PY 0.00031 0.00056 0.00005 0.00037 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00095 -0.02092 -0.00033 0.00749 -0.00457 7 3PX 0.00303 -0.00905 -0.00115 0.00033 -0.00170 8 3PY -0.00406 0.00818 -0.00220 -0.00352 0.00175 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00005 -0.00860 -0.00009 -0.00022 0.00003 11 4YY 0.00005 -0.00872 0.00005 -0.00045 0.00010 12 4ZZ -0.00010 -0.00932 -0.00006 -0.00014 0.00004 13 4XY 0.00000 -0.00036 -0.00003 -0.00007 0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00002 0.00491 0.04103 0.99139 -0.03458 17 2S 0.00022 -0.00052 0.00190 0.04969 -0.00237 18 2PX 0.00007 -0.00027 0.00023 -0.00005 -0.00037 19 2PY 0.00000 -0.00035 0.00013 0.00011 0.00017 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00299 0.01214 0.00280 -0.01979 0.00957 22 3PX -0.00246 0.00860 -0.00268 -0.00188 0.00533 23 3PY -0.00183 0.00551 -0.00244 -0.00124 0.00041 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00004 -0.00026 -0.00073 -0.00912 -0.00002 26 4YY -0.00011 -0.00041 -0.00060 -0.00904 -0.00004 27 4ZZ 0.00005 -0.00029 -0.00051 -0.00936 0.00012 28 4XY 0.00000 0.00007 -0.00013 -0.00005 0.00012 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 0.00007 0.00082 0.03412 0.99156 32 2S -0.00002 0.00019 -0.00004 0.00113 0.04974 33 2PX -0.00005 0.00010 0.00008 0.00024 -0.00003 34 2PY 0.00005 -0.00010 0.00005 -0.00025 0.00022 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00155 -0.00779 -0.00047 0.00698 -0.01999 37 3PX 0.00024 -0.00072 -0.00006 -0.00125 -0.00034 38 3PY 0.00097 -0.00458 -0.00013 0.00316 -0.00519 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00004 -0.00008 -0.00070 -0.00910 41 4YY 0.00002 0.00003 0.00005 -0.00061 -0.00929 42 4ZZ 0.00001 0.00003 -0.00007 -0.00051 -0.00949 43 4XY -0.00002 0.00000 -0.00005 0.00011 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 -0.00014 -0.00003 0.00060 0.03534 47 2S 0.00008 -0.00041 -0.00014 0.00012 0.00108 48 2PX 0.00000 0.00003 0.00002 0.00003 0.00033 49 2PY 0.00002 -0.00004 0.00000 0.00003 0.00006 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00117 0.00649 0.00121 -0.00304 0.00860 52 3PX 0.00056 -0.00326 -0.00066 0.00152 -0.00434 53 3PY -0.00035 0.00224 0.00055 -0.00132 0.00149 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00003 0.00007 -0.00070 56 4YY -0.00001 0.00001 0.00000 0.00002 -0.00063 57 4ZZ 0.00003 -0.00015 -0.00006 0.00003 -0.00056 58 4XY -0.00002 0.00003 0.00001 0.00000 -0.00013 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00007 0.00002 -0.00038 0.00839 62 2S 0.00003 0.00020 0.00004 -0.00021 0.00052 63 2PX -0.00006 0.00012 0.00001 0.00002 0.00001 64 2PY 0.00002 -0.00004 0.00000 -0.00001 0.00006 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00113 -0.00765 -0.00069 0.00313 -0.00455 67 3PX -0.00040 0.00375 0.00054 -0.00160 0.00234 68 3PY -0.00017 0.00116 0.00064 -0.00060 0.00086 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00001 0.00008 0.00000 -0.00001 -0.00004 71 4YY 0.00004 0.00001 0.00000 0.00001 -0.00002 72 4ZZ 0.00004 0.00003 0.00000 -0.00007 -0.00004 73 4XY -0.00001 -0.00001 0.00000 0.00000 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00397 -0.00007 -0.00009 -0.00020 77 2S 0.00016 -0.00064 -0.00021 0.00003 -0.00025 78 2PX -0.00001 0.00020 -0.00001 0.00000 0.00000 79 2PY 0.00000 0.00019 0.00001 0.00000 0.00004 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00113 0.01228 0.00223 -0.00233 0.00380 82 3PX -0.00006 -0.00139 -0.00130 -0.00033 -0.00002 83 3PY 0.00177 -0.00747 -0.00061 0.00173 -0.00241 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00008 -0.00049 0.00005 0.00009 0.00000 86 4YY -0.00007 -0.00017 -0.00001 0.00006 -0.00001 87 4ZZ 0.00003 -0.00033 -0.00008 0.00002 -0.00009 88 4XY -0.00003 0.00005 0.00002 0.00004 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00004 -0.00012 -0.00003 -0.00001 -0.00047 92 2S 0.00020 -0.00101 -0.00015 0.00054 0.00084 93 8 H 1S -0.00001 0.00011 0.00002 -0.00007 0.00004 94 2S -0.00016 0.00098 0.00029 -0.00042 0.00096 95 9 H 1S 0.00001 -0.00008 -0.00005 0.00004 -0.00007 96 2S 0.00002 -0.00067 -0.00018 0.00040 -0.00044 97 10 H 1S -0.00003 0.00019 -0.00003 -0.00007 0.00007 98 2S -0.00075 0.00194 0.00017 -0.00033 0.00060 99 11 O 1S 0.99267 0.00014 -0.00003 0.00000 0.00000 100 2S 0.02555 0.00111 -0.00010 -0.00004 -0.00002 101 2PX -0.00021 0.00002 -0.00005 0.00000 0.00000 102 2PY -0.00100 0.00003 0.00004 -0.00002 0.00002 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.01451 -0.00623 0.00051 0.00007 -0.00024 105 3PX 0.00113 -0.00234 0.00056 0.00004 -0.00003 106 3PY -0.00060 0.00175 0.00003 0.00024 -0.00013 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX -0.00825 -0.00001 -0.00005 0.00004 -0.00002 109 4YY -0.00833 0.00025 -0.00010 0.00003 0.00001 110 4ZZ -0.00828 0.00086 -0.00011 -0.00004 -0.00004 111 4XY -0.00006 0.00065 -0.00004 -0.00001 -0.00002 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00042 0.00015 0.00010 0.00004 -0.00002 115 2S -0.00120 -0.00045 0.00035 -0.00012 -0.00002 116 13 C 1S 0.00001 -0.00007 0.99207 -0.04124 0.00057 117 2S 0.00005 -0.00026 0.05012 -0.00219 -0.00012 118 2PX -0.00005 0.00014 -0.00003 -0.00030 0.00003 119 2PY -0.00005 0.00000 0.00014 -0.00005 0.00003 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.00154 0.00399 -0.01788 0.00331 0.00148 122 3PX -0.00055 0.00168 -0.00119 0.00158 0.00044 123 3PY 0.00025 0.00064 -0.00062 0.00024 0.00032 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX -0.00001 0.00009 -0.00924 -0.00007 0.00005 126 4YY 0.00004 0.00000 -0.00909 0.00020 0.00003 127 4ZZ 0.00003 -0.00004 -0.00909 0.00035 -0.00005 128 4XY 0.00001 0.00004 -0.00003 -0.00015 0.00002 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00008 -0.00008 -0.00002 -0.00008 -0.00003 132 2S 0.00025 0.00008 0.00260 -0.00042 -0.00002 133 15 H 1S -0.00002 -0.00012 0.00001 -0.00016 -0.00001 134 2S 0.00014 0.00006 0.00271 0.00030 -0.00005 135 16 H 1S -0.00002 -0.00012 0.00001 -0.00016 -0.00001 136 2S 0.00014 0.00006 0.00271 0.00030 -0.00005 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18456 -10.17890 -10.17791 -1.05445 -0.84555 1 1 C 1S -0.00021 -0.00448 -0.00005 -0.08143 -0.07618 2 2S 0.00008 -0.00088 -0.00029 0.15178 0.15000 3 2PX -0.00003 -0.00033 -0.00003 -0.09169 0.06920 4 2PY 0.00000 -0.00015 0.00001 0.06707 -0.06432 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00400 0.00955 0.00453 0.06212 0.09567 7 3PX -0.00209 0.00442 0.00266 0.03389 0.02713 8 3PY 0.00074 -0.00084 -0.00164 -0.05648 -0.02583 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00006 -0.00039 -0.00004 0.00849 -0.00251 11 4YY 0.00000 -0.00032 -0.00004 -0.00015 0.00285 12 4ZZ 0.00003 -0.00019 -0.00010 -0.01356 -0.00838 13 4XY 0.00002 -0.00012 0.00002 -0.01611 0.00651 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00063 0.00008 0.00068 -0.01778 -0.10525 17 2S -0.00017 0.00011 0.00022 0.03551 0.20307 18 2PX -0.00007 -0.00001 0.00002 -0.00383 0.04649 19 2PY -0.00003 0.00000 0.00000 0.02447 0.01086 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00298 -0.00393 -0.00526 -0.02706 0.10826 22 3PX 0.00259 -0.00210 -0.00332 -0.02885 -0.00804 23 3PY 0.00060 -0.00102 -0.00073 -0.01429 0.00088 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00002 0.00006 -0.00123 0.00300 26 4YY 0.00001 0.00009 0.00005 0.00492 0.00127 27 4ZZ -0.00008 0.00003 0.00005 -0.00179 -0.01142 28 4XY -0.00002 0.00001 -0.00003 -0.00123 0.00007 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 -0.00974 0.00102 -0.03545 -0.00332 -0.09821 32 2S -0.00040 -0.00017 -0.00248 0.00663 0.18682 33 2PX -0.00005 0.00001 -0.00031 -0.00270 -0.00297 34 2PY -0.00004 -0.00003 -0.00018 0.00468 0.05887 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00404 0.00371 0.01077 0.02356 0.13232 37 3PX -0.00005 0.00039 0.00189 -0.00033 -0.00450 38 3PY -0.00235 0.00220 0.00457 0.00696 0.01385 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00013 0.00000 -0.00011 0.00013 0.00368 41 4YY 0.00013 -0.00003 0.00010 0.00047 0.00305 42 4ZZ 0.00012 -0.00009 0.00011 -0.00022 -0.01132 43 4XY 0.00004 0.00000 -0.00006 -0.00050 -0.00067 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.04004 -0.01374 0.99129 -0.00162 -0.08865 47 2S 0.00135 -0.00054 0.04982 0.00410 0.16931 48 2PX 0.00001 -0.00001 -0.00022 -0.00217 -0.04915 49 2PY -0.00034 -0.00004 0.00016 0.00159 0.03259 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00807 -0.00451 -0.02058 -0.00407 0.09979 52 3PX -0.00227 0.00207 0.00451 0.00847 -0.00279 53 3PY 0.00371 -0.00163 -0.00347 -0.00151 -0.00093 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00061 0.00017 -0.00920 0.00017 0.00329 56 4YY -0.00079 0.00023 -0.00915 0.00018 0.00262 57 4ZZ -0.00060 0.00019 -0.00947 0.00004 -0.01006 58 4XY -0.00008 -0.00002 0.00009 -0.00013 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.99072 -0.04884 -0.04147 -0.00295 -0.08649 62 2S 0.04961 -0.00311 -0.00276 0.00587 0.16520 63 2PX -0.00021 0.00032 0.00011 -0.00491 -0.05230 64 2PY -0.00005 -0.00015 0.00033 0.00068 -0.02307 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01886 0.00980 0.01053 0.02966 0.11172 67 3PX 0.00435 -0.00469 -0.00383 -0.00913 -0.00873 68 3PY 0.00191 -0.00040 -0.00325 0.00994 -0.00550 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00925 0.00014 0.00016 0.00052 0.00285 71 4YY -0.00916 0.00011 -0.00008 -0.00005 0.00293 72 4ZZ -0.00950 0.00025 0.00018 -0.00019 -0.00989 73 4XY -0.00006 0.00013 0.00002 -0.00028 0.00026 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.04889 0.99152 0.01185 -0.01573 -0.08323 77 2S 0.00177 0.04993 0.00078 0.03040 0.15894 78 2PX -0.00027 -0.00011 -0.00002 -0.02278 -0.00359 79 2PY 0.00025 -0.00032 0.00001 -0.00393 -0.05894 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00848 -0.02020 -0.00563 -0.00447 0.09201 82 3PX 0.00078 0.00084 0.00031 -0.02435 0.00129 83 3PY -0.00413 0.00522 0.00319 0.02977 0.00197 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00086 -0.00913 -0.00004 0.00545 0.00198 86 4YY -0.00072 -0.00929 -0.00003 -0.00127 0.00315 87 4ZZ -0.00069 -0.00952 -0.00005 -0.00167 -0.00941 88 4XY 0.00010 -0.00004 -0.00004 0.00076 -0.00007 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00006 0.00007 0.00006 0.00061 0.03873 92 2S -0.00045 0.00053 0.00082 -0.00054 0.00684 93 8 H 1S 0.00003 -0.00006 -0.00050 -0.00010 0.03274 94 2S 0.00090 -0.00053 0.00070 -0.00287 0.00215 95 9 H 1S -0.00048 0.00007 0.00007 0.00006 0.03223 96 2S 0.00092 0.00080 0.00086 -0.00159 0.00416 97 10 H 1S 0.00001 -0.00046 -0.00010 0.00456 0.02928 98 2S 0.00085 0.00083 -0.00062 -0.00755 -0.00134 99 11 O 1S -0.00001 -0.00001 -0.00003 -0.20242 0.03979 100 2S -0.00002 -0.00011 -0.00014 0.44122 -0.09486 101 2PX -0.00002 0.00001 -0.00001 0.00158 0.04161 102 2PY -0.00001 0.00000 0.00000 -0.11802 0.00511 103 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 104 3S -0.00015 0.00054 0.00107 0.46839 -0.08393 105 3PX 0.00019 -0.00003 0.00017 0.00895 0.02719 106 3PY 0.00010 -0.00017 -0.00018 -0.06418 -0.00182 107 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 108 4XX 0.00003 0.00004 -0.00008 0.01218 -0.00315 109 4YY -0.00005 0.00002 -0.00006 0.00536 -0.00010 110 4ZZ -0.00004 -0.00006 -0.00007 -0.01378 -0.00051 111 4XY -0.00002 0.00000 0.00000 0.00322 -0.00626 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00003 -0.00001 -0.00002 0.12423 -0.03906 115 2S -0.00003 0.00011 0.00010 -0.00543 -0.00069 116 13 C 1S -0.00003 0.00001 0.00000 -0.00644 -0.04356 117 2S -0.00002 -0.00009 -0.00005 0.00995 0.08127 118 2PX 0.00004 -0.00002 -0.00004 0.00361 0.03151 119 2PY 0.00003 -0.00002 -0.00002 0.00521 0.01083 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00099 -0.00022 -0.00069 -0.00501 0.06374 122 3PX 0.00033 -0.00011 -0.00011 -0.00405 0.00243 123 3PY 0.00015 0.00018 -0.00019 0.01181 -0.00012 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00001 -0.00003 0.00001 0.00009 0.00364 126 4YY 0.00001 -0.00002 -0.00003 0.00114 -0.00056 127 4ZZ 0.00001 -0.00003 -0.00004 -0.00054 -0.00172 128 4XY 0.00001 0.00003 -0.00002 0.00069 0.00211 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00002 0.00000 -0.00002 0.00230 0.02198 132 2S -0.00003 0.00009 0.00004 0.00667 0.00226 133 15 H 1S -0.00001 -0.00002 0.00000 0.00229 0.02046 134 2S -0.00002 -0.00005 0.00002 0.00278 -0.00058 135 16 H 1S -0.00001 -0.00002 0.00000 0.00229 0.02046 136 2S -0.00002 -0.00005 0.00002 0.00279 -0.00058 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.77169 -0.73296 -0.68947 -0.60150 -0.59775 1 1 C 1S 0.00108 0.10429 0.06991 -0.00809 -0.08070 2 2S -0.00208 -0.21515 -0.14495 0.02084 0.17549 3 2PX -0.06603 -0.07888 -0.01090 0.04618 -0.10987 4 2PY -0.09104 -0.01461 0.03437 0.26028 -0.02756 5 2PZ -0.00001 0.00000 0.00000 0.00002 0.00000 6 3S -0.00183 -0.15297 -0.11084 0.00214 0.11842 7 3PX -0.01464 -0.01773 -0.01902 -0.00147 -0.04381 8 3PY -0.00995 0.01656 0.01416 0.04143 -0.01936 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00645 0.00188 0.00766 0.00171 -0.00926 11 4YY 0.00673 0.00140 -0.00386 -0.00189 0.00107 12 4ZZ 0.00041 0.01033 0.00706 -0.00211 -0.00820 13 4XY 0.00161 -0.00802 0.00236 -0.00500 -0.00492 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.10789 0.01883 0.04623 0.08701 0.00661 17 2S 0.21277 -0.03777 -0.09280 -0.17995 -0.01388 18 2PX -0.05283 0.04780 -0.14107 -0.02325 -0.08514 19 2PY -0.03397 -0.09061 -0.04925 -0.11005 0.17606 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S 0.13837 -0.01793 -0.08073 -0.14672 -0.01198 22 3PX -0.01861 0.02178 -0.01297 0.02804 -0.02380 23 3PY -0.00201 -0.00535 -0.00479 -0.02964 0.02965 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00419 0.00522 0.00726 0.00829 -0.00395 26 4YY -0.00210 -0.00503 -0.00499 0.00059 0.00472 27 4ZZ -0.01032 0.00170 0.00440 0.00723 0.00040 28 4XY 0.00146 -0.00792 0.00746 -0.00034 0.00543 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 -0.03526 -0.10330 0.07735 -0.05180 0.07856 32 2S 0.06888 0.20358 -0.15409 0.10894 -0.16056 33 2PX -0.08208 0.07543 0.02788 0.10477 0.12191 34 2PY 0.00263 0.00577 -0.02648 -0.09125 0.04272 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.05350 0.15058 -0.13097 0.06715 -0.12976 37 3PX -0.02268 0.00838 -0.00374 0.02132 0.04618 38 3PY -0.00213 -0.01219 0.00095 -0.05117 0.03719 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00139 0.00312 0.00309 -0.00017 0.00644 41 4YY 0.00056 -0.00039 -0.00341 -0.00136 -0.00352 42 4ZZ -0.00358 -0.01022 0.00731 -0.00373 0.00676 43 4XY -0.00673 0.00632 0.00423 0.00794 0.00370 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.05369 -0.12012 -0.02215 -0.03913 -0.09048 47 2S -0.10437 0.23627 0.04331 0.07954 0.18630 48 2PX -0.01738 -0.04373 0.07473 -0.04042 0.09409 49 2PY -0.05866 -0.02461 0.08624 -0.12525 0.03071 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 3S -0.06794 0.17820 0.05080 0.08134 0.14226 52 3PX -0.00753 0.00235 0.00892 -0.00640 0.05130 53 3PY -0.00993 -0.01233 0.01388 -0.03676 -0.00589 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00390 0.00508 -0.00741 0.00470 -0.00362 56 4YY -0.00604 -0.00164 0.00815 -0.00510 0.00055 57 4ZZ 0.00558 -0.01178 -0.00212 -0.00317 -0.00721 58 4XY 0.00179 0.00181 -0.00168 0.00088 -0.00591 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.10008 -0.01462 -0.10439 0.06652 0.00351 62 2S -0.19523 0.02774 0.20962 -0.13606 -0.00585 63 2PX 0.03747 0.04352 0.01001 -0.02108 0.07419 64 2PY 0.00030 -0.10699 0.00833 -0.00932 -0.17828 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.14053 0.02400 0.15616 -0.09974 -0.01053 67 3PX 0.00302 0.00522 0.02417 -0.02347 0.02225 68 3PY -0.00332 -0.01691 0.01000 -0.00341 -0.04243 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00263 -0.00649 0.00055 -0.00151 -0.00566 71 4YY -0.00157 0.00682 0.00027 0.00478 0.00610 72 4ZZ 0.01043 -0.00166 -0.00957 0.00580 0.00062 73 4XY 0.00137 0.00733 -0.00001 -0.00352 0.00596 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.08529 0.10444 -0.02625 -0.04396 0.08412 77 2S -0.16603 -0.20597 0.05120 0.09054 -0.17265 78 2PX -0.03229 0.06890 0.11559 -0.11904 -0.10062 79 2PY 0.03212 0.01136 -0.00732 0.08626 -0.03662 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.11348 -0.15832 0.05945 0.08549 -0.12379 82 3PX -0.00337 0.00968 0.01849 -0.04336 -0.03346 83 3PY -0.00399 -0.01377 -0.00904 0.04323 -0.03759 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00140 -0.00282 -0.00091 0.00021 0.00651 86 4YY -0.00226 0.00003 0.00180 -0.00073 -0.00348 87 4ZZ 0.00874 0.01012 -0.00242 -0.00366 0.00666 88 4XY 0.00463 -0.00577 -0.00910 0.00336 0.00383 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.02516 0.06283 -0.04491 0.07694 -0.08892 92 2S 0.00627 0.01126 -0.00773 0.02997 -0.03133 93 8 H 1S -0.02648 0.07206 0.01808 0.05026 0.09761 94 2S -0.00468 0.01367 0.00579 0.01960 0.03315 95 9 H 1S -0.05132 0.00869 0.07764 -0.06342 -0.00372 96 2S -0.00902 0.00305 0.01645 -0.02209 -0.00329 97 10 H 1S -0.04374 -0.06204 0.02008 0.06722 -0.08776 98 2S -0.00591 -0.00655 0.00899 0.02278 -0.03039 99 11 O 1S 0.01236 -0.03920 -0.01304 -0.00893 0.02697 100 2S -0.02724 0.09245 0.03354 0.02218 -0.06290 101 2PX -0.02151 -0.12512 -0.09059 0.22956 0.20541 102 2PY -0.01705 0.00446 0.00947 0.05177 -0.07110 103 2PZ 0.00000 -0.00001 -0.00001 0.00003 0.00002 104 3S -0.03871 0.10360 0.02368 0.02316 -0.08675 105 3PX -0.00777 -0.06461 -0.04498 0.11632 0.10648 106 3PY -0.00731 0.00313 0.00744 0.03592 -0.03806 107 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00001 108 4XX -0.00226 0.00199 0.00208 0.00154 -0.00725 109 4YY 0.00364 -0.00094 -0.00023 -0.00744 0.00762 110 4ZZ 0.00041 0.00004 0.00117 0.00221 -0.00075 111 4XY 0.00088 0.01193 0.00837 -0.01332 -0.01595 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00997 0.07365 0.05222 -0.11027 -0.09414 115 2S 0.00825 0.01440 0.02412 -0.04212 -0.04142 116 13 C 1S -0.12403 0.02302 -0.13100 -0.05576 -0.01097 117 2S 0.23480 -0.04557 0.25231 0.11329 0.02201 118 2PX 0.04029 -0.00122 -0.04351 -0.07185 -0.02744 119 2PY 0.01616 -0.01291 -0.01100 -0.06663 0.04132 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.21046 -0.03361 0.26473 0.13046 0.02195 122 3PX 0.00226 0.00623 -0.01404 -0.01987 -0.01713 123 3PY 0.00923 0.00266 0.00716 -0.03021 0.01787 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00272 0.00043 -0.00563 -0.00545 -0.00298 126 4YY -0.00004 -0.00034 0.00129 0.00176 0.00047 127 4ZZ -0.00196 -0.00035 0.00231 0.00347 0.00214 128 4XY 0.00138 -0.00130 -0.00396 -0.00641 0.00262 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.07237 -0.00963 0.09391 0.07499 -0.01249 132 2S 0.01790 0.00230 0.02934 0.02909 -0.00878 133 15 H 1S 0.07106 -0.01627 0.09858 0.05211 0.01969 134 2S 0.01051 -0.00160 0.02800 0.02092 0.00517 135 16 H 1S 0.07106 -0.01627 0.09858 0.05210 0.01970 136 2S 0.01051 -0.00160 0.02801 0.02091 0.00517 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.53377 -0.48814 -0.46022 -0.43440 -0.43109 1 1 C 1S 0.01159 0.00902 0.01787 0.00005 0.06310 2 2S -0.02471 -0.02161 -0.03525 -0.00012 -0.14010 3 2PX -0.19292 0.09104 0.18511 -0.00013 -0.17571 4 2PY 0.11369 0.09474 0.03425 -0.00001 0.02973 5 2PZ 0.00002 0.00002 0.00000 0.15342 -0.00011 6 3S -0.01757 -0.02500 -0.06772 -0.00016 -0.20858 7 3PX -0.02348 0.06915 0.02418 -0.00002 -0.04237 8 3PY 0.02279 0.00373 0.06394 0.00004 0.04996 9 3PZ 0.00001 0.00001 0.00000 0.08094 -0.00006 10 4XX -0.00544 -0.00134 -0.00380 0.00000 -0.00108 11 4YY 0.01055 0.00034 0.00529 0.00001 0.01318 12 4ZZ -0.00240 -0.00017 0.00432 0.00000 0.00222 13 4XY -0.01612 -0.01375 0.01214 0.00000 -0.00571 14 4XZ 0.00000 0.00000 0.00000 -0.00416 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00187 0.00000 16 2 C 1S -0.03751 0.01625 -0.05384 -0.00003 -0.03980 17 2S 0.08244 -0.03349 0.11479 0.00007 0.08310 18 2PX -0.02314 0.15011 -0.01112 -0.00007 -0.06575 19 2PY -0.13609 -0.10974 -0.13763 -0.00005 -0.07037 20 2PZ 0.00000 0.00000 -0.00001 0.17817 -0.00014 21 3S 0.06023 -0.07099 0.15526 0.00013 0.13055 22 3PX -0.04462 0.01438 0.01377 0.00000 -0.00565 23 3PY -0.02604 -0.01728 -0.01359 0.00003 0.04251 24 3PZ 0.00000 0.00000 0.00000 0.08740 -0.00007 25 4XX -0.00402 0.00510 -0.00191 0.00001 0.00953 26 4YY 0.00024 -0.00294 -0.00467 -0.00001 -0.01479 27 4ZZ -0.00207 0.00111 -0.00337 0.00000 -0.00277 28 4XY -0.00736 0.00191 0.00741 0.00000 -0.00411 29 4XZ 0.00000 0.00000 0.00000 -0.00617 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00127 0.00000 31 3 C 1S -0.01856 -0.00120 0.04944 0.00001 0.00750 32 2S 0.03791 0.00050 -0.10460 -0.00001 -0.01033 33 2PX -0.16657 -0.08800 -0.16408 0.00008 0.09098 34 2PY -0.06854 0.16640 0.06870 0.00019 0.25867 35 2PZ -0.00001 0.00001 0.00000 0.07799 -0.00005 36 3S 0.06501 0.02735 -0.11897 -0.00004 -0.02461 37 3PX -0.06332 -0.04599 -0.05561 0.00001 0.00438 38 3PY -0.02318 0.07604 0.02088 0.00004 0.06138 39 3PZ 0.00000 0.00000 0.00000 0.03864 -0.00003 40 4XX -0.00110 -0.00249 0.01083 0.00001 0.01034 41 4YY 0.00196 -0.00099 -0.00698 -0.00001 -0.01512 42 4ZZ -0.00136 -0.00076 0.00335 0.00000 0.00145 43 4XY -0.00436 0.00122 -0.00766 0.00000 0.00133 44 4XZ 0.00000 0.00000 0.00000 -0.00368 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00380 0.00000 46 4 C 1S 0.04016 0.01639 -0.03810 -0.00003 -0.03674 47 2S -0.08298 -0.03251 0.07745 0.00006 0.07759 48 2PX 0.08346 -0.11090 0.24413 -0.00012 -0.16517 49 2PY 0.07067 0.22835 0.02320 -0.00001 0.02475 50 2PZ 0.00001 0.00001 0.00001 0.04045 -0.00003 51 3S -0.05744 -0.04736 0.10066 0.00011 0.13784 52 3PX 0.01470 -0.03383 0.07785 -0.00004 -0.05552 53 3PY 0.02528 0.06406 0.00577 0.00001 0.02236 54 3PZ 0.00000 0.00000 0.00000 0.01905 -0.00002 55 4XX -0.00180 -0.00466 0.00067 0.00000 0.00184 56 4YY 0.00606 0.00146 -0.00084 -0.00001 -0.00772 57 4ZZ 0.00348 0.00113 -0.00302 0.00000 -0.00242 58 4XY 0.00603 0.00189 -0.01132 0.00000 -0.00269 59 4XZ 0.00000 0.00000 0.00000 -0.00262 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00073 0.00000 61 5 C 1S -0.06969 -0.02582 0.03514 0.00002 0.01995 62 2S 0.14635 0.05276 -0.07325 -0.00004 -0.03939 63 2PX 0.16509 -0.09942 0.08415 -0.00011 -0.13001 64 2PY 0.04956 -0.14946 -0.15134 0.00000 -0.01861 65 2PZ 0.00001 -0.00001 0.00000 0.03794 -0.00003 66 3S 0.13982 0.08105 -0.10374 -0.00006 -0.06819 67 3PX 0.07113 -0.04638 0.03661 -0.00004 -0.04778 68 3PY 0.02993 -0.03724 -0.05535 0.00002 0.02872 69 3PZ 0.00000 0.00000 0.00000 0.01941 -0.00002 70 4XX 0.00197 -0.00126 -0.00390 -0.00001 -0.01080 71 4YY -0.00348 -0.00370 0.00728 0.00001 0.01020 72 4ZZ -0.00491 -0.00242 0.00272 0.00000 0.00180 73 4XY 0.00556 0.00557 -0.00427 0.00000 -0.00169 74 4XZ 0.00000 0.00000 0.00000 -0.00253 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00033 0.00000 76 6 C 1S 0.04644 0.03855 -0.02331 -0.00001 -0.01475 77 2S -0.09411 -0.07812 0.04529 0.00003 0.02780 78 2PX 0.09313 -0.06782 -0.17787 0.00014 0.17053 79 2PY 0.06216 -0.18357 0.11543 0.00014 0.19858 80 2PZ 0.00001 0.00000 0.00000 0.06542 -0.00004 81 3S -0.09974 -0.13217 0.08479 0.00002 0.02314 82 3PX 0.02424 -0.04209 -0.04526 0.00004 0.03941 83 3PY 0.01803 -0.04512 0.01397 0.00004 0.05489 84 3PZ 0.00000 0.00000 0.00000 0.02922 -0.00002 85 4XX 0.00793 0.00346 -0.00492 -0.00001 -0.01132 86 4YY -0.00324 -0.00490 0.00514 0.00001 0.01394 87 4ZZ 0.00396 0.00251 -0.00213 0.00000 -0.00156 88 4XY -0.00701 -0.00364 0.00695 0.00000 -0.00686 89 4XZ 0.00000 0.00000 0.00000 -0.00347 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00286 0.00000 91 7 H 1S 0.06061 -0.07941 -0.07991 -0.00014 -0.17753 92 2S 0.03223 -0.04808 -0.05149 -0.00013 -0.16330 93 8 H 1S -0.02527 -0.13731 0.14242 -0.00002 -0.04677 94 2S -0.00842 -0.09725 0.10211 -0.00003 -0.04864 95 9 H 1S 0.14690 -0.05435 -0.02799 -0.00008 -0.09974 96 2S 0.07356 -0.04171 -0.01475 -0.00006 -0.08061 97 10 H 1S -0.00664 -0.13739 0.08089 0.00011 0.14884 98 2S 0.00500 -0.08483 0.06569 0.00010 0.12857 99 11 O 1S -0.01427 -0.03564 -0.01811 -0.00002 -0.01607 100 2S 0.03279 0.07643 0.04344 0.00004 0.03587 101 2PX 0.30397 0.09292 -0.13033 0.00007 0.12918 102 2PY -0.00657 0.12687 0.17504 0.00004 0.03531 103 2PZ 0.00004 0.00003 -0.00001 0.16045 -0.00009 104 3S 0.06170 0.16048 0.04354 0.00009 0.06804 105 3PX 0.15453 0.05725 -0.07938 0.00003 0.06781 106 3PY 0.00014 0.07251 0.11604 0.00002 0.02062 107 3PZ 0.00002 0.00002 -0.00001 0.10796 -0.00006 108 4XX -0.00896 0.00134 0.01172 0.00000 -0.00733 109 4YY -0.00084 -0.01453 -0.01386 0.00000 -0.00158 110 4ZZ 0.00071 0.00040 0.00293 0.00000 0.00035 111 4XY -0.01722 -0.00591 0.00790 0.00000 -0.00492 112 4XZ 0.00000 0.00000 0.00000 0.00082 0.00000 113 4YZ 0.00000 0.00000 0.00000 -0.01103 0.00001 114 12 H 1S -0.14482 -0.06388 0.02900 -0.00006 -0.06565 115 2S -0.08676 -0.03439 0.02075 -0.00004 -0.04422 116 13 C 1S 0.01834 -0.01507 0.00391 -0.00001 -0.00546 117 2S -0.03387 0.03341 -0.00427 0.00001 0.00960 118 2PX 0.12166 -0.05798 0.16865 0.00007 0.08982 119 2PY -0.02385 -0.13132 -0.05807 0.00009 0.12746 120 2PZ 0.00001 0.00000 0.00000 0.37276 -0.00030 121 3S -0.06289 0.02654 -0.00105 0.00005 0.04675 122 3PX 0.04552 -0.02305 0.08254 0.00003 0.04493 123 3PY -0.02885 -0.08383 -0.05555 0.00005 0.05438 124 3PZ 0.00000 0.00000 -0.00001 0.16574 -0.00014 125 4XX 0.00634 -0.00198 0.00623 0.00000 0.00616 126 4YY -0.00074 0.00367 0.00158 -0.00001 -0.00785 127 4ZZ -0.00569 0.00073 -0.00788 0.00001 -0.00044 128 4XY 0.00267 -0.00556 0.00317 0.00001 0.00406 129 4XZ 0.00000 0.00000 0.00000 -0.01417 0.00001 130 4YZ 0.00000 0.00000 0.00000 0.01263 -0.00001 131 14 H 1S -0.00018 0.08402 0.03094 -0.00010 -0.08085 132 2S -0.00149 0.03810 0.00511 -0.00009 -0.07769 133 15 H 1S -0.05395 0.01081 -0.06462 0.18861 -0.00344 134 2S -0.03095 0.00719 -0.04408 0.16214 -0.00732 135 16 H 1S -0.05397 0.01079 -0.06464 -0.18858 -0.00313 136 2S -0.03097 0.00717 -0.04410 -0.16213 -0.00705 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.41003 -0.39646 -0.38713 -0.38298 -0.35041 1 1 C 1S -0.00812 0.01490 0.00001 0.01123 -0.01716 2 2S 0.01711 -0.03109 -0.00003 -0.02661 0.04585 3 2PX 0.04955 0.11875 0.00008 0.06565 0.09698 4 2PY -0.04906 0.09956 -0.00018 -0.12156 -0.03907 5 2PZ 0.00000 0.00002 0.26447 -0.00032 0.00000 6 3S 0.04975 -0.06742 0.00000 -0.00842 -0.01436 7 3PX 0.06133 -0.02519 0.00005 0.03739 -0.03417 8 3PY 0.02970 0.02987 0.00005 0.06260 0.07101 9 3PZ 0.00000 0.00001 0.14470 -0.00017 0.00001 10 4XX -0.01249 0.00044 -0.00001 -0.00937 -0.00662 11 4YY 0.00960 0.00060 0.00001 0.01074 -0.00021 12 4ZZ 0.00062 0.00213 0.00000 0.00228 0.00207 13 4XY -0.00032 0.00645 0.00000 -0.00331 0.01771 14 4XZ 0.00000 0.00000 -0.00675 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00882 -0.00001 0.00000 16 2 C 1S -0.00233 -0.00276 -0.00003 -0.02646 0.00810 17 2S 0.00080 0.00541 0.00005 0.04963 -0.02136 18 2PX 0.25904 -0.10997 -0.00004 -0.04813 -0.24221 19 2PY 0.06711 -0.08696 0.00012 0.09053 0.10939 20 2PZ 0.00001 0.00000 0.06286 -0.00010 0.00000 21 3S 0.07599 0.01001 0.00020 0.18573 0.02004 22 3PX 0.04419 0.02841 0.00004 0.03062 -0.00784 23 3PY 0.01316 -0.04102 0.00006 0.05787 0.10390 24 3PZ 0.00000 0.00000 0.04250 -0.00006 0.00001 25 4XX 0.00286 0.00763 0.00000 0.00063 0.00265 26 4YY -0.00300 -0.00844 0.00000 -0.00169 0.00230 27 4ZZ 0.00007 0.00065 0.00000 -0.00227 -0.00045 28 4XY -0.00659 -0.00523 0.00001 0.00647 0.01277 29 4XZ 0.00000 0.00000 0.00809 -0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00940 -0.00001 0.00000 31 3 C 1S -0.03132 -0.01126 0.00002 0.01529 -0.00132 32 2S 0.06832 0.02339 -0.00004 -0.02825 0.00250 33 2PX -0.03226 -0.07340 0.00010 0.10292 0.28273 34 2PY 0.17760 -0.12924 0.00000 0.01400 -0.06864 35 2PZ 0.00001 0.00000 0.05703 -0.00008 0.00001 36 3S 0.12087 0.00222 -0.00011 -0.09433 -0.01345 37 3PX 0.03789 -0.00464 0.00006 0.05964 0.08442 38 3PY 0.06819 -0.06219 -0.00003 -0.02721 -0.03884 39 3PZ 0.00000 0.00000 0.02572 -0.00004 0.00000 40 4XX -0.00343 -0.00451 0.00000 0.00428 -0.00115 41 4YY -0.00299 0.00638 0.00000 -0.00509 0.00155 42 4ZZ -0.00161 -0.00072 0.00000 0.00154 -0.00013 43 4XY -0.00723 0.00372 -0.00001 -0.00447 0.01433 44 4XZ 0.00000 0.00000 0.00086 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00337 -0.00001 0.00000 46 4 C 1S 0.01440 0.00998 0.00001 0.00710 -0.00630 47 2S -0.02860 -0.01904 -0.00002 -0.01900 0.02185 48 2PX -0.03362 0.03497 0.00003 0.00563 -0.26463 49 2PY -0.03958 0.12480 -0.00028 -0.24435 0.07964 50 2PZ 0.00000 0.00001 0.06372 -0.00010 0.00000 51 3S -0.07690 -0.03121 -0.00003 -0.02359 0.01507 52 3PX 0.02907 0.01257 -0.00001 -0.01422 -0.07769 53 3PY 0.01913 0.04450 -0.00009 -0.08117 0.00232 54 3PZ 0.00000 0.00000 0.03815 -0.00006 0.00000 55 4XX 0.00899 -0.00632 0.00001 0.00718 -0.00646 56 4YY -0.00842 0.00591 0.00000 -0.00291 -0.00212 57 4ZZ 0.00115 0.00105 0.00000 -0.00026 0.00091 58 4XY 0.00700 0.00376 -0.00001 -0.00685 0.02212 59 4XZ 0.00000 0.00000 -0.00237 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00284 0.00000 0.00000 61 5 C 1S 0.01028 -0.01422 0.00000 -0.00003 -0.00556 62 2S -0.02819 0.03107 -0.00001 -0.00486 0.00607 63 2PX 0.29994 -0.01031 -0.00005 -0.04276 0.18966 64 2PY 0.04285 -0.11900 0.00027 0.24844 -0.08786 65 2PZ 0.00001 0.00000 0.09107 -0.00011 0.00000 66 3S -0.03609 0.04407 0.00000 0.00872 0.03113 67 3PX 0.07368 0.00248 -0.00003 -0.02840 0.04992 68 3PY 0.01926 -0.03495 0.00007 0.07076 -0.03717 69 3PZ 0.00000 0.00000 0.04545 -0.00006 0.00000 70 4XX 0.00742 -0.00081 0.00001 0.00945 0.00491 71 4YY -0.00032 -0.00159 -0.00001 -0.00719 -0.00077 72 4ZZ -0.00040 -0.00074 0.00000 -0.00097 -0.00118 73 4XY 0.01237 0.00053 -0.00001 -0.00418 0.01790 74 4XZ 0.00000 0.00000 -0.00490 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00033 0.00000 0.00000 76 6 C 1S 0.02549 -0.00217 0.00001 0.00765 0.01655 77 2S -0.05527 0.00386 0.00000 -0.00824 -0.03834 78 2PX -0.09832 -0.11246 0.00014 0.12298 -0.17787 79 2PY 0.18895 -0.06430 -0.00020 -0.17895 0.09396 80 2PZ 0.00000 0.00000 0.14592 -0.00018 0.00000 81 3S -0.12227 0.04837 -0.00010 -0.09144 -0.02995 82 3PX -0.00014 -0.07526 0.00008 0.07140 -0.07050 83 3PY 0.06502 -0.03505 -0.00006 -0.05756 0.00237 84 3PZ 0.00000 0.00000 0.08120 -0.00010 0.00000 85 4XX 0.00262 0.00157 0.00000 0.00420 0.00164 86 4YY 0.00298 -0.00275 -0.00001 -0.00946 0.00249 87 4ZZ 0.00130 -0.00030 0.00000 0.00151 0.00063 88 4XY 0.00892 -0.00084 0.00000 -0.00086 0.00722 89 4XZ 0.00000 0.00000 -0.00611 0.00001 0.00000 90 4YZ 0.00000 0.00000 -0.00506 0.00001 0.00000 91 7 H 1S -0.07608 0.09372 -0.00003 -0.03959 0.03045 92 2S -0.07550 0.06506 -0.00003 -0.03872 0.02994 93 8 H 1S -0.01930 -0.04372 0.00012 0.09585 -0.18670 94 2S -0.01487 -0.03693 0.00012 0.09913 -0.20487 95 9 H 1S 0.17534 -0.02006 0.00004 0.04022 0.11336 96 2S 0.16741 -0.02576 0.00004 0.04436 0.12006 97 10 H 1S 0.08354 -0.04467 -0.00012 -0.11429 0.03569 98 2S 0.08429 -0.03244 -0.00008 -0.07999 0.05520 99 11 O 1S -0.00722 -0.00979 -0.00007 -0.05940 -0.00091 100 2S 0.01495 0.02519 0.00016 0.13177 0.00373 101 2PX -0.01836 0.01250 0.00003 0.07238 -0.09463 102 2PY 0.10133 0.14900 0.00042 0.40326 0.14589 103 2PZ 0.00000 0.00003 0.40226 -0.00040 0.00001 104 3S 0.02390 0.00841 0.00028 0.23066 -0.03696 105 3PX -0.00700 0.01301 -0.00001 0.01985 -0.07473 106 3PY 0.06381 0.10625 0.00027 0.26502 0.10653 107 3PZ 0.00000 0.00002 0.27533 -0.00028 0.00001 108 4XX 0.00243 0.00597 0.00000 0.00016 0.00821 109 4YY -0.00617 -0.01034 -0.00002 -0.02532 -0.00695 110 4ZZ 0.00131 0.00379 0.00000 0.00479 0.00224 111 4XY 0.00011 -0.00045 -0.00001 -0.00716 0.00330 112 4XZ 0.00000 0.00000 0.00259 0.00000 0.00000 113 4YZ 0.00000 0.00000 -0.02259 0.00002 0.00000 114 12 H 1S -0.00624 -0.01689 -0.00014 -0.12458 0.00769 115 2S 0.02065 0.02404 -0.00008 -0.07733 0.00558 116 13 C 1S 0.00461 -0.00267 -0.00001 -0.00933 -0.01524 117 2S -0.00762 0.00318 0.00002 0.02354 0.03258 118 2PX -0.26657 -0.02430 0.00003 0.03545 0.19978 119 2PY 0.03474 0.38610 0.00002 0.02683 -0.03630 120 2PZ 0.00001 0.00000 -0.22826 0.00023 -0.00001 121 3S -0.06073 0.05027 0.00004 0.04242 0.11025 122 3PX -0.14718 0.00442 0.00001 0.01702 0.12788 123 3PY 0.00426 0.19408 -0.00001 -0.01600 -0.02155 124 3PZ 0.00000 0.00000 -0.12006 0.00011 -0.00001 125 4XX -0.00307 0.01070 0.00000 0.00104 -0.00200 126 4YY -0.00438 -0.02330 0.00000 -0.00101 0.00724 127 4ZZ 0.01205 0.01047 0.00000 0.00045 -0.00850 128 4XY -0.00839 -0.00116 0.00000 0.00368 0.00885 129 4XZ 0.00000 0.00000 0.01403 -0.00001 0.00000 130 4YZ 0.00000 -0.00001 -0.00515 0.00000 0.00000 131 14 H 1S -0.03651 -0.25310 0.00003 -0.00909 0.05211 132 2S -0.03280 -0.21036 0.00001 -0.03018 0.03866 133 15 H 1S 0.09450 0.08382 -0.12611 -0.00126 -0.06909 134 2S 0.07876 0.07002 -0.09391 -0.01071 -0.07217 135 16 H 1S 0.09452 0.08390 0.12608 -0.00151 -0.06911 136 2S 0.07878 0.07009 0.09387 -0.01092 -0.07219 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.33216 -0.32695 -0.24107 -0.21423 0.00571 1 1 C 1S -0.00211 0.00000 0.00000 0.00000 0.00000 2 2S 0.00666 0.00000 0.00000 0.00000 0.00000 3 2PX 0.12361 0.00008 0.00000 0.00001 0.00000 4 2PY 0.26157 0.00017 0.00000 0.00002 0.00000 5 2PZ 0.00004 0.00470 -0.00869 -0.28955 -0.02116 6 3S -0.01025 0.00000 0.00000 0.00000 0.00001 7 3PX 0.03206 0.00002 0.00000 0.00000 0.00000 8 3PY 0.02043 0.00000 0.00000 0.00001 -0.00001 9 3PZ 0.00001 0.01427 0.00167 -0.17551 -0.01384 10 4XX 0.01589 0.00001 0.00000 0.00000 0.00000 11 4YY -0.01569 -0.00001 0.00000 0.00000 0.00000 12 4ZZ -0.00126 0.00000 0.00000 0.00000 0.00000 13 4XY -0.00037 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00001 -0.01676 -0.01314 -0.01614 -0.01976 15 4YZ -0.00001 0.01225 -0.01464 0.01442 -0.02488 16 2 C 1S 0.00736 0.00001 0.00000 0.00000 0.00000 17 2S -0.01337 -0.00001 0.00000 0.00000 0.00000 18 2PX -0.05644 -0.00003 0.00000 0.00000 0.00000 19 2PY -0.25283 -0.00016 -0.00001 0.00000 -0.00001 20 2PZ 0.00008 -0.12641 0.27704 -0.22965 0.33053 21 3S -0.07345 -0.00006 0.00000 -0.00001 -0.00001 22 3PX 0.03426 0.00003 0.00000 0.00001 0.00001 23 3PY -0.09772 -0.00007 0.00000 0.00000 -0.00004 24 3PZ 0.00005 -0.07814 0.18667 -0.18294 0.40705 25 4XX 0.01459 0.00001 0.00000 0.00000 0.00000 26 4YY -0.01235 -0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00073 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00218 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00001 -0.01065 0.01083 -0.00083 -0.01394 30 4YZ 0.00000 0.00340 -0.00605 -0.01414 0.00958 31 3 C 1S -0.01163 -0.00001 0.00000 0.00000 0.00000 32 2S 0.03323 0.00002 0.00000 0.00000 0.00000 33 2PX 0.06535 0.00004 -0.00001 0.00000 0.00001 34 2PY 0.19391 0.00013 -0.00001 0.00000 0.00002 35 2PZ 0.00016 -0.23178 0.30417 0.10250 -0.30723 36 3S 0.00453 0.00000 0.00000 0.00000 -0.00002 37 3PX 0.01845 0.00001 -0.00001 0.00000 0.00002 38 3PY 0.02485 0.00002 -0.00001 -0.00001 0.00002 39 3PZ 0.00009 -0.14786 0.22439 0.07582 -0.40467 40 4XX 0.01273 0.00001 0.00000 0.00000 0.00000 41 4YY -0.02104 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00057 0.00000 0.00000 0.00000 0.00000 43 4XY -0.00238 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00486 -0.00806 0.01776 -0.01452 45 4YZ 0.00000 -0.00777 0.00511 -0.00183 0.01126 46 4 C 1S 0.00153 0.00000 0.00000 0.00000 0.00000 47 2S -0.00478 0.00000 0.00000 0.00000 0.00000 48 2PX -0.09704 -0.00005 0.00000 -0.00001 0.00000 49 2PY -0.19524 -0.00010 0.00000 -0.00001 0.00000 50 2PZ 0.00016 -0.26654 0.02234 0.30744 -0.00984 51 3S 0.01186 0.00001 0.00000 0.00000 0.00000 52 3PX -0.04558 -0.00002 0.00000 -0.00001 0.00000 53 3PY -0.06630 -0.00003 0.00000 -0.00001 0.00001 54 3PZ 0.00010 -0.16070 0.01421 0.23507 -0.01469 55 4XX 0.01093 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00897 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 58 4XY -0.00097 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00752 -0.01132 -0.00171 0.01772 60 4YZ 0.00000 -0.00588 -0.01458 0.00248 0.02365 61 5 C 1S 0.00831 0.00001 0.00000 0.00000 0.00000 62 2S -0.02213 -0.00002 0.00000 0.00000 0.00000 63 2PX 0.09847 0.00007 0.00001 0.00000 -0.00001 64 2PY 0.18343 0.00010 0.00001 -0.00001 -0.00001 65 2PZ 0.00016 -0.23854 -0.28241 0.13368 0.32194 66 3S -0.00870 -0.00001 0.00000 -0.00001 0.00000 67 3PX 0.01826 0.00002 0.00000 0.00000 -0.00001 68 3PY 0.06485 0.00004 0.00001 -0.00001 -0.00001 69 3PZ 0.00010 -0.14922 -0.20146 0.09749 0.42635 70 4XX 0.01639 0.00001 0.00000 0.00000 0.00000 71 4YY -0.00978 -0.00001 0.00000 0.00000 0.00000 72 4ZZ -0.00010 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00666 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00670 0.00778 0.00577 0.01420 75 4YZ 0.00000 0.00656 -0.00816 -0.01590 -0.00885 76 6 C 1S -0.01057 -0.00001 0.00000 0.00000 0.00000 77 2S 0.02855 0.00002 0.00000 0.00000 0.00000 78 2PX -0.13843 -0.00010 0.00001 -0.00001 0.00001 79 2PY -0.16491 -0.00009 0.00001 0.00000 0.00001 80 2PZ 0.00010 -0.14323 -0.29987 -0.19901 -0.30171 81 3S 0.05251 0.00005 0.00000 0.00002 0.00000 82 3PX -0.06563 -0.00005 0.00001 0.00000 0.00000 83 3PY -0.02073 -0.00001 0.00001 0.00000 0.00002 84 3PZ 0.00006 -0.08958 -0.21833 -0.15814 -0.40502 85 4XX 0.01364 0.00001 0.00000 0.00000 0.00000 86 4YY -0.02042 -0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00009 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00104 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00639 -0.00746 0.01390 0.01598 90 4YZ -0.00001 0.00815 0.00586 0.00263 -0.01020 91 7 H 1S -0.14895 -0.00009 0.00000 0.00000 0.00000 92 2S -0.18706 -0.00011 0.00000 -0.00001 0.00001 93 8 H 1S 0.03096 0.00001 0.00000 0.00000 0.00000 94 2S 0.03608 0.00002 0.00000 0.00000 0.00001 95 9 H 1S 0.11875 0.00007 0.00000 0.00000 0.00000 96 2S 0.13458 0.00008 0.00000 0.00000 0.00000 97 10 H 1S -0.13294 -0.00007 0.00000 0.00000 0.00000 98 2S -0.17470 -0.00011 0.00000 0.00000 0.00000 99 11 O 1S 0.02800 0.00002 0.00000 0.00000 0.00000 100 2S -0.05781 -0.00004 0.00000 0.00001 0.00000 101 2PX -0.02997 -0.00006 0.00000 -0.00003 0.00000 102 2PY -0.23056 -0.00020 0.00000 -0.00004 0.00000 103 2PZ -0.00021 0.34120 0.03177 0.31406 0.01982 104 3S -0.12017 -0.00007 0.00000 0.00002 0.00000 105 3PX -0.00478 -0.00004 0.00000 -0.00003 0.00000 106 3PY -0.16103 -0.00015 0.00000 -0.00003 0.00000 107 3PZ -0.00015 0.25616 0.02236 0.26201 0.01356 108 4XX 0.00629 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00988 0.00001 0.00000 0.00000 0.00000 110 4ZZ -0.00145 -0.00001 0.00000 0.00000 0.00000 111 4XY 0.00482 0.00001 0.00000 0.00000 0.00000 112 4XZ 0.00000 -0.00280 -0.00175 -0.01011 -0.00441 113 4YZ 0.00001 -0.01662 -0.00235 -0.00904 -0.00371 114 12 H 1S 0.07987 0.00005 0.00000 -0.00001 0.00000 115 2S 0.05926 0.00003 0.00000 -0.00002 0.00000 116 13 C 1S -0.01454 -0.00001 0.00000 0.00000 0.00000 117 2S 0.02675 0.00001 0.00000 0.00000 0.00000 118 2PX 0.13640 0.00008 0.00000 0.00000 0.00000 119 2PY 0.07542 0.00004 0.00000 0.00000 0.00001 120 2PZ -0.00003 0.04773 -0.07364 0.04141 0.00659 121 3S 0.10527 0.00007 0.00000 0.00002 -0.00001 122 3PX 0.09024 0.00005 0.00001 0.00000 0.00000 123 3PY 0.06182 0.00006 -0.00001 0.00001 0.00004 124 3PZ -0.00001 0.01450 -0.00910 0.01562 0.05132 125 4XX 0.00545 0.00000 0.00000 0.00000 0.00000 126 4YY -0.00669 -0.00001 0.00000 0.00000 0.00000 127 4ZZ -0.00255 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00001 -0.00703 0.01555 -0.01152 0.02107 130 4YZ 0.00000 0.00147 -0.00005 -0.00162 0.00532 131 14 H 1S -0.04850 -0.00004 0.00001 -0.00001 0.00001 132 2S -0.06085 -0.00003 0.00001 -0.00001 0.00008 133 15 H 1S -0.01675 0.03484 -0.06624 0.04338 -0.06205 134 2S -0.01502 0.05725 -0.09733 0.07597 -0.17306 135 16 H 1S -0.01669 -0.03486 0.06622 -0.04338 0.06204 136 2S -0.01492 -0.05727 0.09731 -0.07597 0.17301 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.01781 0.06441 0.10066 0.13415 0.14492 1 1 C 1S 0.00000 0.01290 0.03275 -0.01243 0.00024 2 2S 0.00000 0.00216 -0.07626 0.01935 -0.00095 3 2PX 0.00000 0.07315 0.06638 0.03455 0.00087 4 2PY -0.00002 -0.08503 -0.02499 -0.09199 -0.00001 5 2PZ 0.40279 0.00000 -0.00001 0.00004 0.15490 6 3S 0.00001 -0.23263 -0.11726 0.00768 0.00444 7 3PX 0.00000 0.02684 0.01950 0.04814 0.00554 8 3PY -0.00003 -0.02717 -0.02783 0.24631 -0.00480 9 3PZ 0.44046 -0.00001 -0.00001 0.00005 0.23733 10 4XX 0.00000 0.01436 0.01340 0.00569 0.00001 11 4YY 0.00000 -0.00598 0.00424 -0.01470 0.00002 12 4ZZ 0.00000 -0.00307 -0.00620 0.00131 -0.00007 13 4XY 0.00000 -0.01094 -0.02028 -0.01828 0.00004 14 4XZ -0.00160 0.00000 0.00000 0.00000 -0.00640 15 4YZ -0.00319 0.00000 0.00000 0.00000 -0.00609 16 2 C 1S 0.00000 0.00125 0.02263 -0.00435 -0.00037 17 2S 0.00000 0.01829 -0.03551 -0.05053 0.00062 18 2PX 0.00000 0.00868 0.04460 -0.03294 -0.00005 19 2PY 0.00001 -0.00800 0.03795 -0.07966 -0.00009 20 2PZ -0.13319 0.00001 0.00000 -0.00002 -0.11658 21 3S 0.00001 -0.03743 -0.28108 0.45619 -0.00383 22 3PX 0.00001 0.11639 0.17178 0.01326 -0.01053 23 3PY -0.00003 0.13507 -0.07949 0.16029 -0.00307 24 3PZ -0.12028 0.00006 -0.00001 0.00001 -0.02595 25 4XX 0.00000 0.00480 0.01956 -0.02198 -0.00014 26 4YY 0.00000 0.00411 -0.01243 0.01211 -0.00022 27 4ZZ 0.00000 -0.00300 -0.00226 0.00207 0.00009 28 4XY 0.00000 0.01140 0.00941 0.02023 0.00012 29 4XZ -0.00570 0.00000 0.00000 0.00000 0.01924 30 4YZ 0.02995 0.00000 0.00000 0.00000 0.01174 31 3 C 1S 0.00000 -0.00737 0.04546 0.00739 0.00073 32 2S 0.00000 0.00993 -0.07533 -0.04116 -0.00183 33 2PX 0.00001 0.00686 0.00836 0.04046 0.00087 34 2PY 0.00001 -0.04940 0.17372 -0.14919 0.00227 35 2PZ -0.20821 0.00000 0.00002 0.00000 0.19923 36 3S -0.00002 0.11942 -0.67959 0.09859 -0.00398 37 3PX 0.00003 0.00708 0.15235 -0.02738 -0.00049 38 3PY 0.00001 -0.14566 0.45185 -0.43680 0.01510 39 3PZ -0.30453 -0.00001 0.00003 0.00000 0.26258 40 4XX 0.00000 -0.00144 -0.01109 0.00668 0.00017 41 4YY 0.00000 0.00464 0.01835 -0.00506 -0.00005 42 4ZZ 0.00000 -0.00207 0.00073 -0.00250 -0.00003 43 4XY 0.00000 -0.00378 0.00768 0.00078 -0.00003 44 4XZ 0.02568 0.00000 0.00000 0.00000 -0.00414 45 4YZ 0.00422 0.00000 0.00000 0.00000 -0.00514 46 4 C 1S 0.00000 0.00723 0.04298 -0.00580 -0.00041 47 2S 0.00000 -0.01689 -0.06632 0.00272 0.00122 48 2PX -0.00001 0.01893 -0.13144 -0.01667 -0.00001 49 2PY -0.00001 0.00704 0.09632 -0.02141 -0.00042 50 2PZ 0.35155 -0.00002 0.00000 -0.00002 -0.23085 51 3S -0.00001 -0.05524 -0.71411 0.18917 -0.00172 52 3PX -0.00001 -0.01353 -0.25622 -0.05819 0.00399 53 3PY -0.00001 0.02919 0.22618 0.04688 -0.00707 54 3PZ 0.49389 -0.00002 0.00000 -0.00004 -0.37469 55 4XX 0.00000 -0.00009 0.00787 -0.00666 -0.00003 56 4YY 0.00000 0.00093 -0.00180 0.00780 -0.00014 57 4ZZ 0.00000 -0.00054 0.00097 -0.00127 0.00006 58 4XY 0.00000 0.00198 -0.02014 -0.00086 0.00004 59 4XZ 0.00924 0.00000 0.00000 0.00000 -0.01044 60 4YZ -0.00546 0.00000 0.00000 0.00000 0.00921 61 5 C 1S 0.00000 0.01275 0.04526 0.02438 -0.00008 62 2S 0.00000 -0.02258 -0.07563 -0.02389 -0.00047 63 2PX 0.00000 0.02167 -0.13494 -0.09013 0.00199 64 2PY 0.00001 -0.04354 -0.05357 -0.07319 0.00066 65 2PZ -0.17780 0.00002 -0.00001 0.00003 0.21484 66 3S 0.00001 -0.23234 -0.67254 -0.68488 0.01053 67 3PX 0.00000 0.05388 -0.29573 -0.15205 0.00060 68 3PY 0.00001 -0.10503 -0.18667 -0.13407 -0.00200 69 3PZ -0.23874 0.00002 -0.00002 0.00005 0.39344 70 4XX 0.00000 0.00341 0.01437 0.00536 -0.00004 71 4YY 0.00000 -0.00252 -0.00689 -0.00571 0.00016 72 4ZZ 0.00000 0.00026 0.00053 0.00238 -0.00006 73 4XY 0.00000 -0.00004 0.01584 0.00451 -0.00002 74 4XZ 0.00478 0.00000 0.00000 0.00000 0.00963 75 4YZ -0.02581 0.00000 0.00000 0.00000 0.00645 76 6 C 1S 0.00000 -0.01229 0.02998 0.03273 -0.00071 77 2S 0.00000 0.02128 -0.05219 -0.05533 0.00152 78 2PX 0.00000 -0.03489 -0.03191 0.00134 -0.00036 79 2PY 0.00000 -0.01805 -0.10064 -0.12893 0.00210 80 2PZ -0.16941 -0.00001 0.00001 -0.00004 -0.19857 81 3S -0.00002 0.18046 -0.35301 -0.50697 0.00548 82 3PX 0.00000 0.06405 0.04870 0.23450 0.00125 83 3PY 0.00002 -0.12236 -0.27592 -0.51728 0.00994 84 3PZ -0.22534 -0.00002 0.00001 -0.00007 -0.34882 85 4XX 0.00000 -0.00642 -0.01161 -0.00833 0.00000 86 4YY 0.00000 0.00838 0.01956 0.01393 -0.00011 87 4ZZ 0.00000 -0.00156 -0.00109 0.00083 0.00002 88 4XY 0.00000 0.00924 0.00285 0.00701 0.00009 89 4XZ -0.02695 0.00000 0.00000 0.00000 0.00376 90 4YZ -0.00461 0.00000 0.00000 0.00000 -0.01286 91 7 H 1S 0.00000 0.01649 0.06640 -0.01842 0.00016 92 2S 0.00001 -0.15880 0.98253 -0.53284 0.01755 93 8 H 1S 0.00000 -0.00542 0.06781 -0.00947 -0.00042 94 2S 0.00000 0.02416 0.89687 -0.03156 -0.00717 95 9 H 1S 0.00000 0.01087 0.06770 0.02681 -0.00006 96 2S 0.00001 0.10048 0.86984 0.57893 -0.00597 97 10 H 1S 0.00000 0.03626 0.05879 0.05973 -0.00041 98 2S 0.00000 0.09566 0.61978 0.84011 -0.01439 99 11 O 1S 0.00000 -0.07276 -0.01754 -0.01264 -0.00096 100 2S 0.00000 0.11667 0.03990 0.04738 0.00126 101 2PX 0.00002 -0.17634 0.07233 -0.00547 -0.00243 102 2PY 0.00001 -0.17751 -0.06941 -0.06513 -0.00133 103 2PZ -0.18422 -0.00006 0.00000 -0.00001 -0.08042 104 3S -0.00001 0.82238 0.14210 0.02845 0.01339 105 3PX 0.00002 -0.29814 0.07246 -0.06198 -0.00356 106 3PY 0.00001 -0.27798 -0.07629 -0.05201 -0.00369 107 3PZ -0.19424 -0.00009 0.00000 -0.00002 -0.07126 108 4XX 0.00000 -0.02520 -0.00941 -0.00456 -0.00040 109 4YY 0.00000 -0.01272 0.00096 0.00599 -0.00028 110 4ZZ 0.00000 -0.02997 -0.00297 0.00708 -0.00041 111 4XY 0.00000 0.00994 0.00738 0.00149 0.00007 112 4XZ 0.01363 0.00000 0.00000 0.00000 0.00146 113 4YZ -0.00328 0.00000 0.00000 0.00000 -0.00678 114 12 H 1S 0.00001 -0.11952 0.00047 -0.04300 -0.00186 115 2S 0.00002 -1.11116 -0.07156 -0.13469 -0.01554 116 13 C 1S 0.00000 -0.09764 -0.01037 0.05368 0.00157 117 2S 0.00000 0.11395 0.02182 -0.05595 -0.00158 118 2PX 0.00000 -0.09819 0.06716 0.16214 0.00143 119 2PY 0.00001 0.00647 0.13690 -0.22126 0.00217 120 2PZ -0.02240 -0.00007 0.00001 -0.00005 -0.31753 121 3S -0.00002 1.41604 0.03507 -0.87840 -0.03208 122 3PX -0.00002 -0.20408 0.16821 0.51510 0.00329 123 3PY 0.00006 -0.10163 0.42080 -0.83929 0.00125 124 3PZ -0.15959 -0.00019 0.00007 -0.00017 -0.98235 125 4XX 0.00000 -0.00197 -0.00727 0.01181 0.00014 126 4YY 0.00000 -0.02654 0.00246 -0.01570 -0.00022 127 4ZZ 0.00000 -0.00026 0.00125 0.01720 0.00035 128 4XY 0.00000 0.00448 -0.00408 -0.00276 0.00001 129 4XZ -0.01070 0.00000 0.00000 0.00000 -0.01669 130 4YZ 0.00280 0.00000 0.00000 -0.00001 0.00528 131 14 H 1S 0.00000 -0.07568 0.01762 -0.09595 -0.00083 132 2S 0.00003 -0.66904 0.47940 -0.82687 0.01288 133 15 H 1S 0.03524 0.01855 -0.00307 0.06514 0.08212 134 2S 0.18831 -0.55028 -0.07631 1.03344 1.14803 135 16 H 1S -0.03524 0.01855 -0.00307 0.06515 -0.07997 136 2S -0.18832 -0.55056 -0.07632 1.03349 -1.12024 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.14530 0.17147 0.17692 0.19643 0.19879 1 1 C 1S -0.01356 -0.00360 -0.00299 0.00001 -0.00701 2 2S 0.05291 0.01276 -0.02494 0.00010 -0.02661 3 2PX -0.05034 -0.08432 -0.16381 0.00003 0.00043 4 2PY 0.00236 0.04590 0.03943 0.00011 -0.02372 5 2PZ 0.00281 0.00007 -0.00013 -0.35154 -0.00113 6 3S -0.25157 -0.12792 0.36356 -0.00331 0.97009 7 3PX -0.32069 -0.20787 0.04590 -0.00270 0.73603 8 3PY 0.27254 0.06205 -0.04886 0.00150 -0.39877 9 3PZ 0.00431 0.00008 -0.00017 -0.47767 -0.00155 10 4XX -0.00047 -0.01374 0.00560 0.00000 -0.00069 11 4YY -0.00117 0.00575 -0.00844 -0.00003 0.01115 12 4ZZ 0.00370 0.00462 0.00130 0.00002 -0.00612 13 4XY -0.00223 0.00662 0.03092 0.00000 -0.00468 14 4XZ -0.00012 0.00000 0.00000 0.00523 0.00002 15 4YZ -0.00011 0.00000 0.00000 -0.01262 -0.00004 16 2 C 1S 0.02077 -0.01137 -0.01109 -0.00002 0.01260 17 2S -0.03583 -0.00964 0.00303 -0.00019 0.04322 18 2PX 0.00144 0.00691 -0.18383 -0.00031 0.11926 19 2PY 0.00559 0.02990 -0.00937 -0.00010 0.03102 20 2PZ -0.00212 -0.00004 0.00010 0.31034 0.00101 21 3S 0.22075 0.52415 0.14668 0.00317 -0.96481 22 3PX 0.59448 0.28486 -0.82645 0.00149 -0.24240 23 3PY 0.17100 -0.00271 -0.05117 0.00058 -0.16486 24 3PZ -0.00055 -0.00008 0.00019 0.67505 0.00221 25 4XX 0.00801 0.00181 -0.00831 0.00002 -0.00467 26 4YY 0.01222 -0.00331 0.00409 0.00001 -0.00380 27 4ZZ -0.00503 -0.00028 0.00033 -0.00002 0.00543 28 4XY -0.00758 0.00132 -0.02630 -0.00004 0.01301 29 4XZ 0.00034 0.00000 -0.00001 -0.00313 -0.00001 30 4YZ 0.00021 0.00000 0.00000 -0.00197 -0.00001 31 3 C 1S -0.04192 0.00502 -0.05530 -0.00014 0.04283 32 2S 0.10452 0.02016 0.06691 0.00039 -0.11310 33 2PX -0.05004 0.06536 -0.06704 0.00003 -0.00259 34 2PY -0.12816 0.06936 -0.10173 -0.00021 0.07395 35 2PZ 0.00357 0.00003 -0.00008 -0.18822 -0.00060 36 3S 0.22726 -0.51270 1.29823 -0.00089 0.11158 37 3PX 0.02765 0.39551 -0.13848 -0.00007 0.06912 38 3PY -0.85399 -0.20148 -0.14847 -0.00290 0.80798 39 3PZ 0.00471 0.00007 -0.00018 -0.46844 -0.00148 40 4XX -0.00997 -0.01278 0.00393 -0.00003 0.00673 41 4YY 0.00251 0.00823 -0.00801 -0.00004 0.01342 42 4ZZ 0.00152 0.00293 -0.00232 0.00002 -0.00595 43 4XY 0.00191 -0.00026 0.01319 0.00000 0.00035 44 4XZ -0.00007 0.00000 0.00000 -0.00173 -0.00001 45 4YZ -0.00009 0.00000 0.00001 0.01900 0.00006 46 4 C 1S 0.02330 0.07465 0.00911 0.00022 -0.06214 47 2S -0.06923 -0.11140 0.01541 -0.00054 0.15227 48 2PX 0.00037 -0.17450 -0.08210 -0.00034 0.10485 49 2PY 0.02447 0.15282 0.08215 -0.00002 0.00801 50 2PZ -0.00414 -0.00003 0.00008 0.17676 0.00056 51 3S 0.09519 -1.30100 -0.56142 -0.00059 0.21147 52 3PX -0.22591 -0.77731 0.10148 -0.00334 0.95670 53 3PY 0.40291 0.49108 0.26152 0.00176 -0.49474 54 3PZ -0.00672 -0.00006 0.00017 0.37928 0.00121 55 4XX 0.00166 0.00549 -0.00111 0.00001 -0.00134 56 4YY 0.00811 0.00283 -0.00436 0.00006 -0.01759 57 4ZZ -0.00327 0.00264 0.00413 -0.00002 0.00496 58 4XY -0.00204 0.00268 -0.00227 0.00003 -0.00936 59 4XZ -0.00019 0.00000 0.00000 0.00777 0.00002 60 4YZ 0.00017 0.00000 0.00000 -0.00583 -0.00002 61 5 C 1S 0.00424 -0.03464 0.05823 -0.00027 0.07549 62 2S 0.02682 0.06514 -0.09025 0.00062 -0.17651 63 2PX -0.11266 0.04658 -0.19536 0.00033 -0.08690 64 2PY -0.03752 -0.00531 -0.08672 0.00010 -0.02151 65 2PZ 0.00385 0.00004 -0.00009 -0.19439 -0.00062 66 3S -0.59386 0.40082 -0.92481 0.00141 -0.40074 67 3PX -0.03299 0.42253 -0.75163 0.00402 -1.12584 68 3PY 0.11383 -0.14613 -0.45247 0.00152 -0.40119 69 3PZ 0.00707 0.00008 -0.00019 -0.36895 -0.00120 70 4XX 0.00218 -0.00545 0.00261 0.00000 -0.00218 71 4YY -0.00885 -0.00086 0.00400 -0.00009 0.02553 72 4ZZ 0.00355 0.00016 0.00219 0.00002 -0.00574 73 4XY 0.00117 0.00550 -0.00347 0.00003 -0.00815 74 4XZ 0.00017 0.00000 -0.00001 -0.01245 -0.00004 75 4YZ 0.00011 0.00000 0.00000 -0.00190 0.00000 76 6 C 1S 0.03969 -0.02643 -0.05904 0.00014 -0.03689 77 2S -0.08542 0.00866 0.11847 -0.00044 0.11634 78 2PX 0.01976 0.01037 -0.01718 -0.00034 0.10917 79 2PY -0.11794 0.19871 0.06779 -0.00045 0.13246 80 2PZ -0.00358 -0.00004 0.00009 0.21486 0.00069 81 3S -0.30129 0.89773 0.54244 0.00083 -0.25400 82 3PX -0.07406 -0.03357 0.17600 -0.00173 0.50419 83 3PY -0.56065 0.42253 0.59353 -0.00441 1.24968 84 3PZ -0.00630 -0.00007 0.00019 0.41661 0.00138 85 4XX 0.00016 0.00444 -0.01076 0.00004 -0.01071 86 4YY 0.00586 -0.00228 -0.00443 0.00001 -0.00399 87 4ZZ -0.00116 -0.00335 0.00309 -0.00002 0.00550 88 4XY -0.00553 -0.00954 -0.01050 -0.00003 0.01053 89 4XZ 0.00007 0.00000 0.00000 0.00951 0.00003 90 4YZ -0.00023 0.00000 0.00001 0.01488 0.00005 91 7 H 1S -0.00948 0.02531 -0.04061 -0.00022 0.07180 92 2S -0.99426 0.19001 -0.82665 -0.00300 0.91953 93 8 H 1S 0.02422 0.03204 0.00952 0.00014 -0.03863 94 2S 0.40902 1.60059 0.42621 0.00415 -1.20881 95 9 H 1S 0.00347 -0.01924 0.03409 -0.00009 0.02294 96 2S 0.33507 -0.53374 1.41275 -0.00491 1.35901 97 10 H 1S 0.02261 -0.02377 -0.04614 0.00015 -0.04185 98 2S 0.80821 -0.93732 -0.92791 0.00456 -1.29444 99 11 O 1S 0.05476 0.01771 0.00167 0.00001 0.00349 100 2S -0.07180 -0.01812 -0.02925 0.00000 -0.00287 101 2PX 0.13616 -0.02451 -0.11627 -0.00033 0.11320 102 2PY 0.07635 0.03011 0.08889 -0.00007 0.02001 103 2PZ -0.00141 0.00000 0.00002 0.06958 0.00024 104 3S -0.76178 -0.24876 0.08882 -0.00047 0.03125 105 3PX 0.19860 -0.02346 -0.17218 -0.00069 0.22009 106 3PY 0.21076 0.07510 0.05050 0.00013 -0.01755 107 3PZ -0.00123 -0.00001 0.00003 0.13683 0.00047 108 4XX 0.02263 0.01674 -0.00842 -0.00001 0.00712 109 4YY 0.01611 0.00131 -0.00169 0.00001 -0.00088 110 4ZZ 0.02330 0.00987 -0.00767 -0.00001 0.00547 111 4XY -0.00383 -0.00539 -0.00585 0.00003 -0.00904 112 4XZ 0.00003 0.00000 -0.00001 -0.01852 -0.00006 113 4YZ -0.00012 0.00000 0.00000 0.00386 0.00001 114 12 H 1S 0.10517 0.01143 -0.05486 -0.00008 0.03175 115 2S 0.87827 0.18473 -0.28515 -0.00136 0.51387 116 13 C 1S -0.08713 -0.02117 0.05772 0.00015 -0.05369 117 2S 0.08681 0.03555 -0.07091 -0.00020 0.06906 118 2PX -0.08166 0.05689 -0.11380 -0.00006 0.03471 119 2PY -0.11730 -0.21408 0.05514 0.00040 -0.13516 120 2PZ -0.00562 0.00000 -0.00003 -0.29736 -0.00104 121 3S 1.78628 0.41599 -1.07144 -0.00179 0.76450 122 3PX -0.18870 0.18284 -0.53380 -0.00023 0.18311 123 3PY -0.05163 -0.63035 0.01984 0.00111 -0.30704 124 3PZ -0.01738 -0.00001 -0.00015 -0.99261 -0.00343 125 4XX -0.00824 -0.00241 0.00613 0.00001 -0.00525 126 4YY 0.01274 -0.00325 0.00673 0.00002 -0.00529 127 4ZZ -0.01963 0.00470 -0.00456 0.00000 0.00022 128 4XY -0.00040 0.00430 0.01165 0.00003 -0.01020 129 4XZ -0.00030 0.00000 0.00001 0.01697 0.00005 130 4YZ 0.00010 0.00000 0.00001 0.01369 0.00004 131 14 H 1S 0.04847 -0.04198 0.02715 0.00012 -0.03025 132 2S -0.70623 -1.04377 0.57177 0.00229 -0.84170 133 15 H 1S -0.05952 0.01392 -0.01860 0.00707 0.01142 134 2S -0.75763 0.22968 0.02129 1.00856 -0.09424 135 16 H 1S -0.06242 0.01392 -0.01859 -0.00715 0.01137 136 2S -0.79787 0.22992 0.02097 -1.00779 -0.10115 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.23096 0.25439 0.30832 0.32518 0.35533 1 1 C 1S -0.03819 -0.11569 -0.06402 0.01170 -0.08586 2 2S 0.04234 0.19397 0.10900 -0.05835 0.07162 3 2PX -0.16168 -0.14991 0.25671 -0.14058 -0.14691 4 2PY 0.17121 0.07086 0.04156 0.15084 -0.18214 5 2PZ -0.00001 0.00003 -0.00001 0.00002 -0.00002 6 3S 0.85901 1.16755 2.27598 -0.41822 2.46718 7 3PX -0.02453 -0.68455 2.10071 -0.75213 -0.60289 8 3PY 0.18308 0.66854 -0.18659 0.86726 -0.78104 9 3PZ -0.00001 0.00006 0.00001 0.00003 -0.00003 10 4XX -0.00940 -0.00963 -0.00319 0.00892 0.01696 11 4YY 0.00097 -0.03020 0.00135 -0.01777 -0.04188 12 4ZZ 0.00751 0.02082 -0.00425 0.00775 0.01589 13 4XY 0.02401 0.01345 -0.00578 0.00026 -0.01745 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.08283 0.11572 -0.02167 0.00076 0.04213 17 2S 0.12638 -0.21805 0.04063 -0.06547 -0.05802 18 2PX -0.15744 0.03182 -0.15900 -0.11070 0.07524 19 2PY -0.16696 -0.02838 -0.09084 0.01165 -0.35589 20 2PZ 0.00001 -0.00003 0.00001 0.00000 -0.00002 21 3S 1.36231 -1.77443 0.68295 0.62181 -0.78244 22 3PX -1.03598 0.66311 -1.59408 -0.73243 0.57323 23 3PY -0.77651 0.65615 -0.89670 0.34942 -1.87408 24 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00007 25 4XX -0.01480 -0.01607 0.01548 0.02025 -0.02111 26 4YY 0.00215 0.02101 -0.00080 -0.02539 0.03290 27 4ZZ 0.00260 -0.00166 -0.00241 -0.00012 -0.00478 28 4XY -0.01132 -0.01445 0.02815 -0.01257 -0.00062 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 0.07658 -0.01714 -0.00148 -0.07695 0.03462 32 2S -0.12354 0.06240 -0.01676 0.09073 0.01258 33 2PX -0.06874 -0.12515 0.09139 0.15469 0.03370 34 2PY 0.09122 0.10920 -0.06000 0.24379 0.01129 35 2PZ -0.00001 0.00001 0.00000 0.00000 0.00001 36 3S -1.09474 -0.18434 0.60824 2.07545 -1.68622 37 3PX 0.17266 -1.12955 0.36056 1.09013 0.48689 38 3PY 0.74455 -0.23956 0.14146 1.28411 -0.05076 39 3PZ 0.00001 0.00000 0.00000 0.00009 0.00000 40 4XX 0.02447 -0.00029 -0.00496 -0.01475 0.03955 41 4YY -0.01218 -0.00649 0.00811 0.00082 -0.03455 42 4ZZ 0.00015 0.00424 -0.00199 0.00376 0.00081 43 4XY -0.00009 0.02883 0.00997 -0.00407 -0.00888 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.03602 -0.05027 -0.03117 0.04678 0.02816 47 2S 0.09473 0.03914 0.05208 -0.04520 -0.00007 48 2PX -0.08271 -0.06819 -0.04780 0.17170 -0.11547 49 2PY -0.04021 0.09605 0.21116 0.00829 -0.14358 50 2PZ 0.00000 -0.00001 0.00001 0.00001 -0.00001 51 3S 0.11749 1.83246 0.36083 -1.46119 -1.40186 52 3PX 0.04007 -0.55963 -0.04647 1.56764 -0.62130 53 3PY -0.55187 0.57965 1.24670 0.66855 -1.02484 54 3PZ 0.00000 -0.00001 0.00005 0.00006 -0.00005 55 4XX -0.02053 0.01649 0.00472 0.03435 -0.01552 56 4YY 0.00837 -0.01323 -0.01250 -0.03173 0.01490 57 4ZZ 0.00480 -0.00334 0.00086 0.00144 0.00193 58 4XY -0.01542 -0.01177 0.01493 0.01883 0.02740 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.03154 0.02382 0.05569 0.04972 0.00804 62 2S 0.03843 0.00719 -0.05896 -0.04520 -0.01255 63 2PX -0.12040 -0.00362 0.14665 0.06767 0.12031 64 2PY 0.03362 0.13789 0.04537 0.07139 -0.24561 65 2PZ -0.00001 0.00001 0.00000 0.00000 -0.00001 66 3S 0.90418 -1.12448 -1.64359 -1.70989 -0.17127 67 3PX -0.58217 0.43027 0.47054 0.82144 0.93512 68 3PY 0.17193 0.80553 0.59276 -0.38514 -1.89256 69 3PZ -0.00002 0.00006 0.00003 0.00001 -0.00005 70 4XX -0.00641 -0.01904 -0.02030 0.00870 0.01501 71 4YY 0.00565 0.01455 0.02864 -0.00584 -0.01241 72 4ZZ -0.00094 0.00566 -0.00072 0.00123 0.00015 73 4XY 0.01502 0.01396 0.00017 -0.03828 -0.02008 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.04740 0.04285 0.03831 -0.05273 -0.04231 77 2S -0.05482 -0.11531 0.00543 0.04351 0.01741 78 2PX -0.07657 0.04620 0.12172 0.11957 0.18686 79 2PY -0.02948 0.04717 0.02096 -0.21701 -0.06800 80 2PZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 81 3S -1.24022 -0.25995 -1.63915 1.32233 1.73710 82 3PX -0.29115 0.36313 1.77252 0.48295 1.18499 83 3PY 0.12174 -0.49336 0.40090 -1.46253 -0.39593 84 3PZ 0.00001 -0.00004 0.00006 -0.00005 0.00001 85 4XX 0.00954 0.01914 0.01734 0.00356 -0.03189 86 4YY -0.01603 -0.01922 -0.01438 -0.02001 0.01372 87 4ZZ 0.00539 0.00080 0.00142 0.00353 0.00658 88 4XY -0.01970 0.00560 0.03497 -0.00497 0.02208 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00386 -0.00081 0.03702 0.03378 -0.14700 92 2S 1.19950 -0.11581 -0.03621 0.87246 0.31148 93 8 H 1S -0.00434 0.05581 -0.02805 -0.04387 -0.12274 94 2S -0.35024 0.28122 0.67847 -0.45365 0.14992 95 9 H 1S 0.02406 -0.02296 -0.08261 -0.07695 -0.00572 96 2S 0.23137 -0.30960 -0.38514 -0.16994 -0.04326 97 10 H 1S -0.03519 -0.04517 -0.02193 -0.05393 0.08543 98 2S 0.41019 0.37744 -0.03611 0.88232 -0.07608 99 11 O 1S 0.04028 0.04797 -0.02299 0.02964 0.01742 100 2S -0.09084 -0.07978 0.03298 -0.02364 0.01588 101 2PX -0.16541 -0.25579 0.09486 -0.07207 -0.00070 102 2PY 0.05292 0.14376 -0.01655 0.04462 0.10736 103 2PZ 0.00001 -0.00001 0.00001 0.00000 -0.00001 104 3S -0.38715 -0.70700 0.48344 -0.60977 -0.47656 105 3PX -0.26341 -0.57646 0.22479 -0.27650 -0.11551 106 3PY 0.15952 0.30472 -0.22634 0.20915 0.29763 107 3PZ 0.00001 -0.00003 0.00001 0.00000 0.00001 108 4XX 0.01683 0.00866 0.00720 0.00342 -0.00623 109 4YY -0.00308 0.01065 -0.01090 0.01418 0.01926 110 4ZZ 0.00302 0.01900 -0.00862 0.02020 0.03186 111 4XY -0.00263 -0.00653 -0.01891 0.00076 -0.02031 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.01328 -0.06850 0.01162 -0.03493 -0.08730 115 2S -0.00219 -0.45530 0.40459 -0.10176 0.09471 116 13 C 1S 0.03575 -0.03938 0.02714 0.00611 -0.00192 117 2S -0.00899 -0.00872 0.07718 0.04819 -0.00395 118 2PX -0.22246 0.01043 0.03997 0.03473 -0.05496 119 2PY -0.11251 0.03685 0.06371 -0.07647 0.04352 120 2PZ -0.00004 0.00003 -0.00002 0.00000 0.00000 121 3S -0.81513 1.08207 -1.38445 -0.46889 0.09014 122 3PX -1.26810 1.02168 -1.24775 -0.23893 -0.19371 123 3PY -0.58628 0.18377 -0.20366 -0.56805 0.59326 124 3PZ -0.00012 0.00009 -0.00006 -0.00001 0.00003 125 4XX 0.02882 -0.01197 0.02418 -0.01035 0.01818 126 4YY -0.01330 -0.00561 -0.01072 0.01550 -0.01038 127 4ZZ -0.00631 0.00910 -0.00394 0.00167 -0.00389 128 4XY 0.01281 -0.01869 -0.00011 0.02366 -0.02804 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 14 H 1S -0.07931 -0.01958 -0.05552 0.01173 -0.02633 132 2S -0.43711 -0.19739 0.24888 -0.40022 0.39277 133 15 H 1S -0.02151 0.05965 -0.03687 -0.03063 0.02013 134 2S -0.26115 0.13054 -0.20300 0.14440 -0.26157 135 16 H 1S -0.02150 0.05967 -0.03687 -0.03064 0.02015 136 2S -0.26133 0.13077 -0.20319 0.14454 -0.26173 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.37001 0.48474 0.50873 0.51975 0.53438 1 1 C 1S -0.05293 -0.07389 -0.02803 0.00001 0.00952 2 2S 0.03477 0.28921 0.21191 0.00000 0.34800 3 2PX 0.04581 -0.23885 -0.06946 0.00004 0.01396 4 2PY 0.32948 -0.04389 -0.07040 0.00009 0.43254 5 2PZ 0.00002 -0.00001 -0.00003 -0.33994 0.00014 6 3S 1.12924 2.27992 0.07654 -0.00008 0.27256 7 3PX 0.19307 2.01605 0.82360 0.00018 2.76327 8 3PY 1.68766 -2.21685 0.06841 0.00031 0.91982 9 3PZ 0.00008 -0.00006 0.00003 0.35603 -0.00003 10 4XX -0.03292 0.00484 -0.05009 0.00001 0.03204 11 4YY 0.01085 0.00036 0.04960 0.00000 0.06417 12 4ZZ 0.01638 0.00322 0.01630 0.00000 -0.01995 13 4XY -0.01725 0.01904 -0.02856 0.00001 0.07169 14 4XZ 0.00000 0.00000 0.00000 -0.00506 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00882 0.00001 16 2 C 1S -0.05183 0.10811 -0.01212 0.00000 -0.01273 17 2S -0.01183 -0.01684 0.10220 0.00002 0.14039 18 2PX 0.29165 -0.03279 0.02777 0.00001 -0.03404 19 2PY -0.04400 0.00405 0.12500 0.00006 0.35175 20 2PZ -0.00001 -0.00001 -0.00003 -0.48270 0.00009 21 3S 2.34489 -2.65077 -0.43073 -0.00001 -1.44376 22 3PX 1.51083 -2.82791 -0.47962 -0.00013 -2.31416 23 3PY 0.16673 -1.41439 -0.04501 0.00048 2.25911 24 3PZ 0.00002 -0.00011 -0.00002 0.09927 -0.00002 25 4XX 0.00988 0.09224 -0.04132 0.00000 -0.02967 26 4YY -0.02983 0.01956 0.02129 -0.00001 -0.02925 27 4ZZ 0.00440 -0.04370 0.01366 0.00000 0.02499 28 4XY 0.00766 0.01951 0.06307 -0.00001 -0.04944 29 4XZ 0.00000 0.00000 0.00000 -0.02165 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00590 0.00000 31 3 C 1S 0.00668 -0.07614 0.01137 -0.00001 -0.03862 32 2S 0.01815 0.10822 -0.07068 0.00000 0.02574 33 2PX 0.10910 -0.18116 0.37071 -0.00001 -0.02441 34 2PY -0.07953 0.10347 -0.11138 0.00005 0.15692 35 2PZ 0.00002 -0.00001 -0.00006 -0.51515 0.00001 36 3S -0.46031 2.84025 0.90036 0.00011 2.00901 37 3PX 1.73402 0.46975 -0.49277 -0.00034 -2.31605 38 3PY -0.81971 2.20734 0.43817 -0.00001 1.23589 39 3PZ 0.00000 0.00011 0.00007 0.50815 0.00003 40 4XX -0.01157 -0.03058 0.04609 -0.00001 0.01321 41 4YY 0.00974 0.03765 -0.00220 0.00000 -0.01730 42 4ZZ 0.00433 0.00179 -0.02019 0.00000 0.00683 43 4XY -0.04543 0.00071 0.02174 -0.00001 -0.01399 44 4XZ 0.00000 0.00000 0.00000 0.00124 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.02699 0.00000 46 4 C 1S 0.04625 0.06325 0.01250 0.00001 0.05394 47 2S -0.04696 -0.06890 0.04216 -0.00001 0.02755 48 2PX 0.17543 0.17170 -0.23241 0.00003 -0.06174 49 2PY 0.10051 -0.07834 -0.26309 0.00003 -0.14621 50 2PZ 0.00000 0.00000 -0.00003 -0.28834 0.00009 51 3S -1.42977 -2.60661 -0.62730 -0.00002 -1.33397 52 3PX 0.61934 1.55289 0.69718 -0.00020 -0.35706 53 3PY -0.02988 -1.16105 0.12537 -0.00034 -2.30343 54 3PZ 0.00001 -0.00001 0.00002 0.12803 -0.00018 55 4XX -0.01877 0.00066 0.02250 0.00000 0.00889 56 4YY 0.02541 -0.00529 -0.02337 0.00001 0.03555 57 4ZZ -0.00121 -0.00629 0.00188 0.00000 -0.01509 58 4XY 0.01604 -0.03472 0.01201 0.00000 0.01289 59 4XZ 0.00000 0.00000 0.00000 0.01784 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00277 0.00001 61 5 C 1S -0.03261 -0.06893 -0.02794 0.00000 -0.04488 62 2S 0.08631 0.01782 0.09000 0.00001 0.18672 63 2PX -0.15266 -0.06678 -0.24071 0.00002 -0.06523 64 2PY -0.12014 0.00801 0.29684 -0.00007 -0.26311 65 2PZ 0.00000 0.00000 -0.00001 -0.27444 0.00009 66 3S 0.05366 3.20319 0.63910 0.00000 1.21305 67 3PX -0.75944 -2.01836 -0.27614 0.00009 -0.02737 68 3PY -0.43753 -0.46611 -0.55483 -0.00027 -2.18916 69 3PZ -0.00003 -0.00006 -0.00002 0.21813 -0.00015 70 4XX -0.03445 0.02024 0.01277 0.00000 0.01275 71 4YY 0.02317 -0.01188 -0.02177 0.00000 -0.00836 72 4ZZ 0.00629 -0.00250 0.00801 0.00000 0.01152 73 4XY -0.01405 0.01234 -0.02285 0.00000 -0.00245 74 4XZ 0.00000 0.00000 0.00000 0.00680 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00085 0.00000 76 6 C 1S 0.06670 0.05939 0.04569 0.00000 0.03165 77 2S -0.11114 0.01946 -0.03423 0.00002 0.28194 78 2PX 0.13856 -0.05069 0.31875 -0.00004 -0.15350 79 2PY 0.11917 0.09944 0.06821 -0.00001 -0.12028 80 2PZ 0.00001 0.00000 -0.00001 -0.29403 0.00010 81 3S -1.48515 -2.78936 -0.82821 -0.00006 -1.89447 82 3PX 1.06359 -0.54797 -0.42592 0.00043 2.50359 83 3PY 0.36874 2.19989 0.59463 -0.00006 0.86270 84 3PZ 0.00002 0.00006 0.00003 0.15067 0.00001 85 4XX 0.02462 -0.01709 0.03437 0.00000 0.03415 86 4YY -0.02356 0.02605 0.01649 0.00000 0.01838 87 4ZZ -0.00077 -0.00719 -0.02232 0.00000 -0.00482 88 4XY -0.00549 -0.01446 -0.04627 0.00000 -0.01469 89 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00754 0.00000 91 7 H 1S -0.02715 0.03908 0.02082 -0.00003 -0.11331 92 2S -0.45306 0.78390 0.04254 -0.00002 0.34577 93 8 H 1S -0.07247 0.16135 -0.01201 0.00000 0.05576 94 2S -0.14454 -0.86274 -0.12901 -0.00002 -0.40993 95 9 H 1S -0.12789 0.05105 -0.05874 -0.00002 -0.08151 96 2S 0.71672 0.62835 0.24102 0.00002 0.33762 97 10 H 1S -0.06071 0.17894 0.07974 -0.00001 0.08819 98 2S -0.07697 -0.81512 -0.21487 0.00003 -0.21292 99 11 O 1S 0.03709 -0.01788 0.01255 0.00000 -0.01309 100 2S -0.02696 -0.08298 -0.07785 0.00002 0.00861 101 2PX -0.17448 -0.08495 -0.03409 0.00000 0.02415 102 2PY -0.01453 0.09489 -0.10092 0.00001 0.11810 103 2PZ -0.00001 0.00001 0.00001 -0.07331 0.00005 104 3S -0.69654 1.11582 0.17431 -0.00003 0.64156 105 3PX -0.56841 0.34530 0.07045 -0.00004 0.11985 106 3PY 0.07551 -0.18310 -0.03698 -0.00003 -0.36531 107 3PZ -0.00001 0.00000 0.00001 -0.01806 -0.00001 108 4XX 0.03600 0.00079 0.03409 0.00000 0.05186 109 4YY -0.00170 -0.02110 -0.04119 0.00000 0.00248 110 4ZZ 0.02291 -0.05476 -0.02715 0.00000 -0.03758 111 4XY 0.00565 -0.05479 0.00156 0.00000 -0.04830 112 4XZ 0.00000 0.00000 0.00001 -0.01083 0.00001 113 4YZ 0.00000 0.00000 0.00000 0.00374 0.00000 114 12 H 1S 0.00708 -0.04754 0.14997 -0.00003 0.00830 115 2S -0.34686 0.30649 0.19706 0.00001 0.32377 116 13 C 1S -0.01174 -0.01331 -0.00533 0.00000 -0.00061 117 2S 0.04892 0.28719 0.02953 -0.00002 -0.06532 118 2PX 0.09906 0.57280 -0.09072 -0.00002 -0.31467 119 2PY 0.15346 0.14074 0.23631 0.00002 -0.01384 120 2PZ 0.00009 -0.00003 -0.00008 -0.31206 -0.00009 121 3S 0.16875 -1.57125 -0.12613 0.00006 -0.29814 122 3PX 0.47945 -1.36641 0.00322 0.00011 0.54191 123 3PY 0.49084 -0.43027 -0.35462 -0.00015 -0.79376 124 3PZ 0.00006 0.00001 0.00009 0.70367 0.00006 125 4XX -0.01828 -0.00145 0.03273 0.00000 -0.03072 126 4YY -0.00033 0.01331 -0.06318 0.00002 -0.00703 127 4ZZ 0.01981 0.00423 0.03008 -0.00002 0.01836 128 4XY 0.00096 -0.00685 -0.02891 0.00000 0.00945 129 4XZ 0.00000 0.00000 0.00001 0.03126 0.00000 130 4YZ 0.00000 0.00000 -0.00003 -0.03723 -0.00002 131 14 H 1S 0.04968 -0.03788 -0.23954 0.00005 -0.01133 132 2S 0.62818 -0.02041 0.06602 -0.00005 -0.54849 133 15 H 1S 0.02988 -0.05486 0.10116 -0.20473 0.05875 134 2S 0.08172 -0.04912 -0.09405 -0.15741 0.21719 135 16 H 1S 0.02984 -0.05487 0.10126 0.20469 0.05877 136 2S 0.08191 -0.04914 -0.09410 0.15748 0.21728 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.55234 0.55601 0.59708 0.60899 0.61117 1 1 C 1S -0.00620 0.00001 0.02911 0.00002 0.03476 2 2S -0.47767 0.00014 0.12177 -0.00011 -0.11910 3 2PX -0.06092 0.00005 -0.15285 -0.00019 -0.34245 4 2PY 0.24913 -0.00021 0.03820 -0.00041 -0.38370 5 2PZ 0.00015 0.20509 0.00015 0.46501 -0.00034 6 3S 0.29272 -0.00040 -2.15291 0.00051 0.04427 7 3PX 0.80894 -0.00097 0.19181 0.00010 0.36191 8 3PY 1.73511 -0.00064 2.69089 -0.00018 0.70905 9 3PZ -0.00001 -0.09056 -0.00005 -0.46367 0.00033 10 4XX -0.03970 0.00001 -0.00300 0.00005 0.05538 11 4YY -0.05806 0.00001 0.01151 0.00000 0.01272 12 4ZZ 0.02046 -0.00001 0.00381 -0.00001 -0.02036 13 4XY -0.06232 0.00001 -0.02919 0.00001 0.00802 14 4XZ 0.00000 0.00247 0.00000 0.02639 -0.00002 15 4YZ 0.00000 0.02116 0.00000 -0.00809 0.00001 16 2 C 1S -0.01660 0.00001 0.00076 0.00002 0.02080 17 2S -0.45703 0.00021 0.16543 -0.00005 0.02073 18 2PX -0.26008 0.00014 0.16619 -0.00004 -0.00246 19 2PY -0.00960 -0.00004 0.20439 0.00001 0.16361 20 2PZ -0.00004 -0.15389 0.00010 0.19696 -0.00008 21 3S 0.94099 -0.00001 2.01387 -0.00039 0.15439 22 3PX -0.40803 0.00068 0.15785 -0.00036 -0.36989 23 3PY 1.93739 -0.00096 2.48187 -0.00063 0.05934 24 3PZ -0.00003 -0.16343 0.00004 -0.19043 0.00008 25 4XX -0.02560 0.00003 0.09069 -0.00002 0.00620 26 4YY -0.08344 0.00005 0.04515 0.00003 0.04208 27 4ZZ 0.01896 -0.00002 -0.04011 -0.00001 -0.01775 28 4XY 0.02851 0.00000 0.00728 0.00001 0.01417 29 4XZ -0.00001 -0.02654 0.00001 0.00118 0.00001 30 4YZ -0.00001 -0.00904 0.00001 0.02550 -0.00002 31 3 C 1S -0.00545 0.00001 0.04988 -0.00005 -0.03982 32 2S -0.40244 0.00019 0.15931 0.00005 0.09896 33 2PX -0.03887 0.00002 -0.41420 0.00028 0.22974 34 2PY -0.15578 0.00006 0.03040 0.00013 0.13905 35 2PZ -0.00010 -0.12970 -0.00013 -0.43380 0.00037 36 3S 0.57003 -0.00067 -1.85429 0.00110 0.60553 37 3PX -1.51695 0.00094 -1.75450 0.00053 -0.14596 38 3PY 0.26600 -0.00047 -1.10400 0.00048 0.20625 39 3PZ 0.00016 0.32110 0.00004 0.42874 -0.00034 40 4XX -0.07235 0.00003 0.01013 -0.00001 -0.01348 41 4YY -0.00474 0.00000 0.05143 -0.00004 -0.02595 42 4ZZ 0.00805 0.00000 -0.02397 0.00002 0.02250 43 4XY 0.01288 -0.00001 0.01608 -0.00002 -0.01355 44 4XZ 0.00000 0.01091 -0.00001 -0.03062 0.00002 45 4YZ -0.00001 -0.02789 0.00000 -0.02829 0.00002 46 4 C 1S 0.01335 -0.00002 -0.07059 0.00006 0.05079 47 2S -0.35126 0.00015 0.22983 -0.00007 -0.05929 48 2PX 0.10811 -0.00002 -0.14257 0.00018 0.12615 49 2PY -0.20050 0.00014 0.05574 0.00010 0.01182 50 2PZ 0.00016 0.38443 -0.00013 -0.60425 0.00050 51 3S 0.22864 0.00027 1.62642 -0.00056 -0.04380 52 3PX -0.87190 0.00031 -2.32599 0.00101 0.36086 53 3PY -1.10984 0.00083 -0.67934 0.00019 -0.00135 54 3PZ -0.00025 -0.40918 0.00003 0.61119 -0.00051 55 4XX -0.01624 0.00000 -0.01200 0.00002 0.02750 56 4YY -0.02791 0.00001 0.00247 0.00004 0.05327 57 4ZZ -0.00191 0.00000 0.01908 -0.00003 -0.03439 58 4XY -0.04360 0.00002 -0.01088 0.00004 0.04552 59 4XZ 0.00000 0.00646 0.00001 0.04300 -0.00003 60 4YZ 0.00001 0.01954 -0.00001 -0.02134 0.00002 61 5 C 1S -0.00808 0.00001 0.07572 -0.00003 -0.02101 62 2S -0.31208 0.00012 0.04221 -0.00009 -0.15533 63 2PX 0.20421 -0.00008 0.15203 0.00009 0.17579 64 2PY -0.07207 0.00002 -0.06029 -0.00030 -0.45109 65 2PZ 0.00021 0.48013 -0.00007 -0.14632 0.00003 66 3S 0.19685 -0.00043 -1.98864 0.00087 0.41783 67 3PX 0.39392 -0.00006 2.02195 -0.00106 -0.51325 68 3PY -1.39592 0.00102 -1.14142 0.00107 0.79280 69 3PZ -0.00019 -0.35861 0.00008 0.14838 -0.00002 70 4XX -0.00277 -0.00001 0.03475 -0.00003 -0.03765 71 4YY -0.06156 0.00004 0.04169 -0.00002 -0.03077 72 4ZZ 0.00913 -0.00001 -0.03440 0.00002 0.02145 73 4XY 0.02901 -0.00002 -0.01608 -0.00002 -0.03106 74 4XZ -0.00001 -0.02804 0.00000 -0.00537 0.00001 75 4YZ -0.00001 -0.00984 0.00001 0.03639 -0.00003 76 6 C 1S 0.00273 -0.00001 -0.06723 -0.00003 -0.06083 77 2S -0.40363 0.00013 0.13521 -0.00013 -0.17871 78 2PX 0.15263 -0.00005 0.34172 -0.00028 -0.25893 79 2PY 0.22106 -0.00010 -0.12649 -0.00006 -0.09040 80 2PZ 0.00023 0.44944 0.00006 0.48775 -0.00047 81 3S 0.23197 0.00038 1.66563 -0.00076 -0.31551 82 3PX 1.56278 -0.00104 1.36591 -0.00053 0.06442 83 3PY -0.49665 -0.00008 -1.79331 0.00065 0.15710 84 3PZ -0.00017 -0.39863 -0.00008 -0.50831 0.00050 85 4XX -0.07668 0.00003 -0.00019 -0.00008 -0.10777 86 4YY -0.00020 -0.00001 -0.02866 -0.00005 -0.08569 87 4ZZ 0.00913 0.00000 0.02242 0.00004 0.06730 88 4XY 0.01797 0.00000 0.00025 0.00000 -0.00973 89 4XZ 0.00000 0.00551 -0.00001 -0.01820 0.00001 90 4YZ -0.00001 -0.02115 -0.00001 -0.02841 0.00002 91 7 H 1S 0.05283 -0.00004 0.18671 -0.00023 -0.18563 92 2S -0.18192 -0.00005 -0.57156 0.00031 0.15063 93 8 H 1S 0.11330 -0.00008 -0.09122 0.00007 0.08085 94 2S -0.21394 0.00021 0.64141 -0.00026 -0.10035 95 9 H 1S 0.06914 -0.00003 0.20616 -0.00018 -0.19130 96 2S -0.07761 -0.00003 -0.55687 0.00027 0.11507 97 10 H 1S 0.06422 -0.00008 -0.14723 -0.00025 -0.38827 98 2S -0.06247 0.00014 0.78385 -0.00019 0.02724 99 11 O 1S 0.02113 -0.00001 0.02247 0.00000 0.01029 100 2S -0.00176 0.00002 -0.04419 -0.00001 -0.03623 101 2PX 0.04210 -0.00003 -0.00821 0.00007 0.08065 102 2PY -0.05077 -0.00002 -0.10967 -0.00011 -0.14510 103 2PZ 0.00001 -0.01729 0.00006 0.16044 -0.00010 104 3S -0.48947 -0.00002 -0.51095 -0.00005 -0.20065 105 3PX -0.34052 0.00008 -0.31807 0.00001 -0.11074 106 3PY 0.04084 0.00006 0.02841 0.00007 0.08425 107 3PZ 0.00001 0.02373 -0.00001 -0.03489 0.00003 108 4XX 0.01135 -0.00002 0.01150 -0.00003 -0.02294 109 4YY -0.00176 0.00000 -0.01792 0.00001 -0.00173 110 4ZZ 0.03722 0.00000 0.00025 0.00000 -0.00314 111 4XY 0.00051 0.00001 -0.00100 0.00002 0.01666 112 4XZ 0.00001 0.00209 0.00001 0.00486 0.00000 113 4YZ -0.00001 -0.01590 0.00000 -0.00968 0.00001 114 12 H 1S -0.02466 -0.00003 0.01353 0.00000 0.01815 115 2S 0.09115 -0.00010 0.07340 0.00020 0.24776 116 13 C 1S 0.00021 0.00000 -0.01668 0.00000 -0.01000 117 2S 0.00913 0.00001 0.17037 0.00001 0.06873 118 2PX -0.12231 0.00014 0.34334 -0.00011 0.00592 119 2PY 0.17311 0.00002 0.32170 0.00017 0.23063 120 2PZ -0.00021 -0.48616 0.00000 -0.02356 -0.00001 121 3S 0.09046 0.00011 0.24687 -0.00019 -0.13146 122 3PX 0.10895 -0.00010 -0.01794 0.00000 -0.04205 123 3PY -0.78240 0.00031 -0.90372 -0.00030 -0.53885 124 3PZ 0.00043 1.05719 -0.00010 -0.05217 0.00003 125 4XX 0.00882 0.00000 -0.01511 0.00001 0.01644 126 4YY -0.00589 0.00003 0.00405 -0.00005 -0.05469 127 4ZZ 0.01100 -0.00004 0.02406 0.00003 0.03744 128 4XY 0.02787 -0.00002 0.02050 -0.00002 -0.01938 129 4XZ 0.00003 0.05132 -0.00001 -0.01356 0.00001 130 4YZ -0.00003 -0.05044 -0.00001 0.00154 -0.00003 131 14 H 1S -0.07698 0.00008 -0.06024 -0.00020 -0.24283 132 2S -0.39223 0.00026 -0.42642 0.00002 -0.08382 133 15 H 1S -0.03975 -0.26035 -0.00244 0.07714 0.08754 134 2S 0.09155 -0.18144 0.13754 0.02091 -0.04568 135 16 H 1S -0.03951 0.26032 -0.00255 -0.07699 0.08767 136 2S 0.09177 0.18129 0.13762 -0.02103 -0.04567 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.61843 0.62157 0.62961 0.64962 0.67295 1 1 C 1S 0.00980 0.02214 -0.02701 0.00000 0.00000 2 2S 0.11482 -0.01134 -0.32101 0.00000 0.00003 3 2PX 0.12762 -0.29131 0.68067 0.00003 0.00003 4 2PY -0.16822 0.16718 -0.29748 0.00002 -0.00008 5 2PZ 0.00000 0.00001 0.00002 0.51146 0.27103 6 3S 0.14686 -0.28029 1.06357 -0.00018 -0.00029 7 3PX 0.14199 0.13458 -0.32214 -0.00023 -0.00003 8 3PY 0.22074 0.00577 1.39133 -0.00021 -0.00009 9 3PZ 0.00000 0.00002 0.00003 -0.68936 -0.49430 10 4XX 0.01855 0.01585 -0.04186 0.00000 0.00002 11 4YY 0.04075 0.00779 -0.02828 -0.00001 -0.00003 12 4ZZ -0.01350 -0.01341 0.00944 0.00000 0.00000 13 4XY 0.01324 0.03378 -0.05041 0.00000 -0.00001 14 4XZ 0.00000 0.00001 0.00000 -0.01501 -0.01587 15 4YZ 0.00000 0.00000 0.00000 -0.00030 -0.01370 16 2 C 1S 0.03675 -0.02807 0.03714 -0.00001 0.00000 17 2S -0.06103 0.28599 0.00736 0.00003 -0.00001 18 2PX -0.07602 0.31623 -0.07914 0.00006 0.00007 19 2PY 0.25010 -0.10341 -0.05487 -0.00012 -0.00025 20 2PZ 0.00003 -0.00003 0.00003 0.15468 0.38197 21 3S -0.06433 0.38227 -0.55575 -0.00001 0.00003 22 3PX -0.42060 0.22623 -0.68390 0.00010 -0.00025 23 3PY -0.18617 0.08047 1.01708 0.00004 0.00039 24 3PZ -0.00004 0.00004 -0.00001 -0.23135 -0.58070 25 4XX 0.02270 0.02835 0.02561 0.00000 -0.00001 26 4YY 0.03830 0.00494 0.02346 -0.00001 0.00000 27 4ZZ -0.02654 0.00386 -0.02306 0.00000 0.00000 28 4XY -0.02775 0.01012 0.01905 0.00000 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.01031 0.00651 30 4YZ 0.00000 0.00000 0.00000 -0.00198 0.02029 31 3 C 1S -0.02534 0.08255 -0.01839 0.00001 0.00001 32 2S -0.32085 0.14241 0.34516 0.00000 0.00002 33 2PX -0.46867 -0.02264 -0.09432 0.00001 -0.00002 34 2PY 0.06948 -0.14175 0.11778 -0.00005 0.00000 35 2PZ 0.00000 -0.00005 0.00001 0.22915 -0.61568 36 3S 0.63235 -0.94108 0.39791 0.00002 0.00057 37 3PX 0.18532 0.09119 -1.10075 0.00023 0.00039 38 3PY 0.12502 -0.55742 0.89301 -0.00008 0.00013 39 3PZ 0.00001 0.00001 0.00001 -0.10699 1.00243 40 4XX -0.02494 0.08462 0.06874 0.00001 0.00003 41 4YY -0.09027 0.08805 0.01538 0.00001 0.00001 42 4ZZ 0.03313 -0.06328 -0.01168 -0.00001 -0.00002 43 4XY 0.02426 -0.00399 0.01998 -0.00001 -0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00180 -0.00755 45 4YZ 0.00000 0.00000 0.00000 0.00749 -0.01233 46 4 C 1S -0.05239 -0.02177 0.04346 -0.00001 0.00000 47 2S -0.48794 -0.06576 0.16780 0.00000 0.00003 48 2PX -0.06884 -0.34908 -0.22226 -0.00002 -0.00003 49 2PY -0.01096 -0.50440 -0.27867 -0.00001 0.00001 50 2PZ 0.00000 -0.00011 0.00000 0.27109 0.25181 51 3S 0.29369 0.80859 -1.10576 0.00009 -0.00027 52 3PX 0.06766 -0.08428 0.14912 0.00013 0.00048 53 3PY -0.40768 1.04593 -1.24529 0.00030 0.00029 54 3PZ -0.00002 0.00014 -0.00006 -0.51473 -0.41323 55 4XX -0.12665 -0.03242 0.01423 -0.00001 -0.00001 56 4YY -0.11125 0.02028 0.05383 0.00000 -0.00001 57 4ZZ 0.07088 0.00417 -0.02325 0.00000 0.00001 58 4XY 0.01801 -0.01513 0.00398 0.00000 -0.00001 59 4XZ 0.00000 0.00000 0.00000 -0.00728 0.01052 60 4YZ -0.00001 0.00000 0.00000 -0.02752 0.02128 61 5 C 1S -0.02557 -0.03786 -0.06305 0.00000 -0.00001 62 2S -0.38925 -0.30127 0.14482 0.00001 0.00001 63 2PX -0.12788 -0.02577 -0.05128 -0.00003 -0.00004 64 2PY 0.32261 -0.02844 -0.23107 0.00010 0.00007 65 2PZ -0.00001 0.00003 -0.00003 -0.69491 0.33961 66 3S 0.79675 -0.62005 0.75136 -0.00014 0.00005 67 3PX 0.16560 0.56337 -0.29211 -0.00001 -0.00026 68 3PY -0.63125 0.25345 -1.22404 0.00016 0.00027 69 3PZ -0.00001 -0.00001 -0.00002 0.94261 -0.58036 70 4XX -0.10157 -0.06488 -0.04462 -0.00001 -0.00001 71 4YY -0.02799 -0.12997 -0.00930 0.00000 0.00000 72 4ZZ 0.03506 0.05887 0.03401 0.00000 0.00000 73 4XY -0.01434 0.02370 -0.02444 0.00001 0.00002 74 4XZ 0.00000 -0.00001 0.00000 0.04296 0.00148 75 4YZ 0.00000 0.00000 0.00000 0.00478 -0.02158 76 6 C 1S 0.01732 -0.02059 0.03532 0.00001 0.00001 77 2S -0.11691 -0.23720 -0.23538 0.00002 0.00003 78 2PX -0.14006 -0.40657 0.17303 -0.00006 -0.00011 79 2PY 0.02277 0.09082 0.17542 0.00004 0.00006 80 2PZ -0.00002 0.00011 -0.00001 -0.21585 -0.61182 81 3S 0.02270 0.71657 -0.17137 0.00010 -0.00026 82 3PX 0.34304 0.55507 0.97967 -0.00019 -0.00019 83 3PY 0.21457 -0.47638 0.03191 -0.00009 0.00004 84 3PZ 0.00004 -0.00014 0.00005 0.24007 1.03503 85 4XX 0.03032 -0.03468 0.01952 0.00001 0.00001 86 4YY -0.02776 -0.03594 -0.02335 0.00001 0.00002 87 4ZZ -0.00513 0.01891 -0.01541 -0.00001 -0.00001 88 4XY -0.02130 -0.03821 0.03379 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.02707 0.00635 90 4YZ 0.00000 -0.00001 0.00000 0.03502 0.01660 91 7 H 1S -0.29764 0.36388 0.05491 0.00004 0.00004 92 2S 0.11923 -0.30349 0.52984 -0.00006 0.00005 93 8 H 1S -0.47498 -0.02002 0.12743 -0.00002 -0.00002 94 2S -0.06849 0.26220 -0.36657 0.00004 -0.00007 95 9 H 1S -0.32030 -0.23666 -0.23304 0.00000 -0.00001 96 2S 0.07592 -0.32073 0.54290 -0.00004 0.00005 97 10 H 1S -0.10272 -0.08666 -0.06816 0.00006 0.00009 98 2S -0.04948 0.16518 -0.13765 0.00001 -0.00007 99 11 O 1S -0.00592 -0.00158 -0.00202 0.00000 0.00000 100 2S 0.02527 0.03386 0.02479 0.00003 0.00000 101 2PX 0.02276 -0.04629 0.06261 -0.00003 0.00004 102 2PY -0.03386 0.08400 -0.09207 0.00001 0.00001 103 2PZ 0.00001 0.00000 -0.00001 0.08103 0.06775 104 3S -0.00329 0.05592 -0.55340 -0.00002 0.00004 105 3PX 0.04968 -0.01037 -0.22117 0.00004 0.00004 106 3PY -0.04328 -0.03812 0.03543 0.00001 0.00000 107 3PZ 0.00000 -0.00001 0.00000 0.04301 0.01893 108 4XX 0.00139 0.01551 -0.05828 0.00000 -0.00002 109 4YY -0.00338 0.02995 -0.02218 0.00001 0.00001 110 4ZZ -0.00200 -0.00118 0.05233 0.00001 0.00001 111 4XY 0.02384 -0.04065 0.09409 -0.00001 -0.00001 112 4XZ 0.00000 -0.00001 0.00000 0.01901 0.02828 113 4YZ 0.00000 0.00000 0.00000 -0.01417 0.01391 114 12 H 1S 0.05375 -0.09689 0.06440 -0.00008 -0.00002 115 2S -0.00802 0.02912 -0.37786 0.00003 0.00010 116 13 C 1S -0.00609 -0.00166 -0.00391 0.00000 0.00000 117 2S 0.03163 0.03985 0.02172 -0.00001 0.00000 118 2PX 0.07361 0.15185 0.12343 -0.00002 -0.00013 119 2PY 0.01799 -0.07359 -0.08529 0.00007 0.00018 120 2PZ -0.00002 0.00001 -0.00001 -0.36720 -0.07169 121 3S -0.20083 0.00006 0.03345 0.00003 -0.00008 122 3PX -0.15932 -0.07730 -0.22542 0.00008 0.00024 123 3PY -0.11106 0.30977 -0.20454 -0.00013 -0.00046 124 3PZ 0.00001 -0.00001 0.00000 0.82789 0.05910 125 4XX -0.01871 -0.01125 -0.00538 0.00000 -0.00001 126 4YY 0.00762 0.01894 0.03402 0.00003 -0.00001 127 4ZZ 0.00246 -0.00805 -0.02764 -0.00002 0.00002 128 4XY -0.00224 -0.01010 0.02926 0.00000 0.00002 129 4XZ 0.00000 0.00000 0.00000 0.03097 -0.03136 130 4YZ 0.00000 0.00001 0.00001 -0.04675 0.00212 131 14 H 1S -0.00820 0.10788 0.05481 0.00006 -0.00003 132 2S -0.09028 0.15795 -0.30121 0.00000 -0.00015 133 15 H 1S 0.00048 -0.00626 -0.10189 -0.14011 0.15371 134 2S 0.00947 -0.02859 0.07267 -0.16971 -0.07093 135 16 H 1S 0.00046 -0.00628 -0.10194 0.14008 -0.15370 136 2S 0.00950 -0.02861 0.07277 0.16974 0.07113 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.70869 0.71912 0.74785 0.77747 0.79423 1 1 C 1S 0.01785 0.00001 -0.02341 0.02041 0.00000 2 2S 0.05490 -0.00004 0.29642 -0.01835 -0.00002 3 2PX 0.12553 0.00008 -0.13711 0.01777 -0.00001 4 2PY -0.20603 -0.00001 -0.18805 0.04033 -0.00003 5 2PZ -0.00018 -0.00637 0.00001 0.00021 0.53908 6 3S -0.68033 -0.00026 -0.66840 1.22974 0.00001 7 3PX -0.10259 -0.00038 1.13252 -1.17043 0.00033 8 3PY 1.48298 0.00055 0.30307 0.69778 -0.00025 9 3PZ 0.00032 0.01455 -0.00006 -0.00043 -1.53818 10 4XX 0.10937 0.00004 0.00410 0.06350 -0.00002 11 4YY -0.04892 -0.00001 -0.03378 0.05709 -0.00001 12 4ZZ -0.00774 -0.00001 0.02733 -0.03361 0.00000 13 4XY -0.06125 -0.00003 0.01575 -0.02657 0.00001 14 4XZ 0.00001 -0.02288 -0.00001 0.00000 -0.01360 15 4YZ 0.00000 0.00664 0.00001 -0.00001 0.00772 16 2 C 1S 0.00323 0.00000 0.01340 -0.00727 0.00000 17 2S -0.02544 -0.00003 0.49607 0.39836 -0.00016 18 2PX 0.06063 0.00008 -0.54439 -0.48566 0.00015 19 2PY -0.36084 -0.00009 -0.38019 0.33376 0.00003 20 2PZ -0.00034 0.39398 -0.00007 -0.00007 -0.70235 21 3S 0.95548 0.00045 -0.98833 0.14177 0.00007 22 3PX -0.41257 -0.00002 0.65179 2.63506 -0.00079 23 3PY 1.85180 0.00066 1.17374 -1.33574 -0.00017 24 3PZ 0.00063 -0.66507 0.00015 0.00026 1.86890 25 4XX 0.00918 0.00001 0.00391 0.05125 -0.00001 26 4YY 0.01337 -0.00001 0.10791 0.02606 -0.00002 27 4ZZ -0.01511 0.00000 -0.01259 0.00689 0.00000 28 4XY -0.01273 0.00001 -0.05838 -0.00544 0.00001 29 4XZ 0.00001 0.00014 0.00000 -0.00001 -0.00653 30 4YZ 0.00000 -0.01808 0.00000 0.00001 0.00126 31 3 C 1S 0.00195 0.00000 -0.00435 -0.00311 0.00000 32 2S 0.07589 -0.00001 0.31507 0.11700 -0.00006 33 2PX -0.13443 0.00000 -0.30397 0.03193 -0.00001 34 2PY 0.01904 -0.00002 0.07989 0.05449 -0.00002 35 2PZ 0.00006 0.42229 0.00012 -0.00010 0.19928 36 3S 1.18014 0.00019 0.56332 -2.43642 0.00053 37 3PX 0.39781 -0.00003 0.60043 0.33201 0.00001 38 3PY 0.26635 -0.00004 0.20881 -1.04950 0.00035 39 3PZ -0.00015 -0.65701 -0.00023 0.00005 -0.91270 40 4XX 0.05507 0.00001 0.05076 -0.05893 0.00001 41 4YY 0.01162 0.00000 0.03795 -0.00665 -0.00001 42 4ZZ -0.02244 -0.00001 -0.01296 0.02933 0.00000 43 4XY -0.01007 -0.00001 0.03310 0.04229 0.00000 44 4XZ 0.00001 -0.02321 0.00000 0.00001 0.00765 45 4YZ 0.00002 -0.00999 0.00000 -0.00001 0.01220 46 4 C 1S -0.00238 0.00000 0.01466 0.00445 0.00000 47 2S 0.06831 0.00001 -0.02829 -0.05260 0.00003 48 2PX -0.03219 0.00003 -0.10644 0.08802 -0.00003 49 2PY 0.04701 0.00004 0.06600 -0.08558 0.00000 50 2PZ 0.00016 -0.61718 -0.00011 0.00003 -0.16675 51 3S -0.63159 0.00007 -0.94893 0.44592 -0.00016 52 3PX 0.64408 -0.00006 0.93240 -0.79748 0.00020 53 3PY 0.13858 0.00005 -0.43612 0.22043 -0.00004 54 3PZ -0.00024 1.19241 0.00026 -0.00004 0.66118 55 4XX -0.01811 -0.00001 0.00196 0.03303 -0.00001 56 4YY -0.01360 0.00000 -0.03189 -0.00207 0.00000 57 4ZZ 0.01146 0.00000 0.00201 -0.01499 0.00000 58 4XY -0.02186 0.00000 -0.04230 -0.01388 0.00001 59 4XZ -0.00001 0.01470 0.00000 0.00000 -0.00533 60 4YZ 0.00001 -0.01796 -0.00001 0.00000 0.00945 61 5 C 1S -0.02023 -0.00001 -0.00359 -0.00181 0.00000 62 2S 0.13734 0.00009 -0.25058 0.07996 0.00000 63 2PX -0.07819 -0.00007 0.18591 -0.04972 0.00001 64 2PY 0.21130 0.00007 0.01525 0.03198 -0.00004 65 2PZ -0.00014 0.38310 0.00006 0.00005 0.25914 66 3S -0.46868 -0.00048 1.33113 -1.00270 0.00024 67 3PX -0.27506 0.00019 -1.05855 0.66743 -0.00017 68 3PY -0.20527 -0.00004 -0.25789 -0.43254 0.00015 69 3PZ 0.00034 -0.92298 -0.00021 -0.00014 -0.79899 70 4XX -0.01655 -0.00001 0.01174 -0.00202 0.00000 71 4YY 0.00974 0.00000 -0.00406 -0.01291 0.00000 72 4ZZ 0.01092 0.00001 -0.01238 0.00793 0.00000 73 4XY 0.04503 0.00002 -0.00238 0.00618 0.00000 74 4XZ -0.00001 0.01468 0.00000 0.00000 -0.01123 75 4YZ 0.00000 0.01073 0.00000 0.00000 0.00158 76 6 C 1S 0.02646 0.00001 0.00911 0.00488 0.00000 77 2S 0.25889 0.00012 -0.24043 0.09944 0.00000 78 2PX -0.37021 -0.00016 0.19448 -0.03190 0.00002 79 2PY 0.13809 0.00009 -0.10511 0.13253 -0.00004 80 2PZ 0.00025 -0.32009 -0.00004 -0.00012 -0.30528 81 3S -0.81632 0.00003 -0.88878 0.61501 -0.00021 82 3PX 0.78633 0.00031 -0.13391 0.70665 -0.00019 83 3PY -0.43721 -0.00048 1.09861 -0.81638 0.00023 84 3PZ -0.00050 0.64557 0.00016 0.00029 1.02689 85 4XX 0.01855 0.00002 -0.05819 0.01105 0.00000 86 4YY 0.08126 0.00003 -0.01911 0.01480 -0.00001 87 4ZZ -0.02512 -0.00001 0.00943 -0.00215 0.00000 88 4XY 0.00359 0.00000 0.02947 -0.01819 0.00000 89 4XZ 0.00000 0.00171 0.00000 0.00000 0.01526 90 4YZ -0.00001 0.01821 0.00000 0.00000 -0.00103 91 7 H 1S 0.07786 0.00002 0.13237 0.00509 -0.00001 92 2S 0.05390 -0.00007 0.02325 -0.27997 0.00013 93 8 H 1S -0.00019 -0.00002 0.08655 0.09140 -0.00002 94 2S -0.18461 0.00004 -0.55566 0.20635 -0.00003 95 9 H 1S -0.00155 0.00000 0.00040 0.02335 -0.00001 96 2S 0.20297 0.00000 0.34232 -0.09616 0.00004 97 10 H 1S 0.24539 0.00009 0.00374 -0.00940 -0.00001 98 2S 0.08918 0.00017 -0.58387 0.33602 -0.00010 99 11 O 1S 0.00297 0.00000 0.00069 0.00299 0.00000 100 2S -0.01947 0.00002 -0.03206 0.13545 -0.00003 101 2PX 0.19799 0.00004 0.02767 -0.15130 0.00002 102 2PY -0.24177 -0.00012 0.06785 -0.50221 0.00009 103 2PZ 0.00003 -0.11711 0.00005 -0.00005 0.25024 104 3S -0.50872 -0.00035 0.42251 -0.98331 0.00024 105 3PX -0.38632 -0.00018 0.15569 -0.46667 0.00012 106 3PY 0.25964 0.00017 -0.24991 0.59729 -0.00013 107 3PZ -0.00008 0.09702 -0.00002 0.00008 -0.00551 108 4XX -0.10379 -0.00005 0.06359 -0.04904 0.00001 109 4YY -0.01572 0.00000 -0.00784 -0.02057 0.00001 110 4ZZ 0.04228 0.00004 -0.04734 0.09766 -0.00002 111 4XY -0.01652 -0.00001 0.01066 -0.05513 0.00001 112 4XZ -0.00002 0.01612 0.00002 -0.00003 0.00711 113 4YZ -0.00001 0.00606 0.00001 -0.00003 -0.01831 114 12 H 1S -0.37001 -0.00023 0.27436 -0.61076 0.00012 115 2S 0.57073 0.00023 -0.05184 0.29965 -0.00003 116 13 C 1S -0.00276 0.00000 0.04438 0.03777 -0.00001 117 2S 0.12815 0.00005 -0.03888 0.05648 0.00005 118 2PX -0.33292 -0.00005 -0.36561 0.07241 0.00001 119 2PY 0.56478 0.00025 -0.13738 -0.24162 0.00001 120 2PZ 0.00023 -0.31873 -0.00015 0.00020 0.32177 121 3S -0.14983 0.00004 0.13086 0.55391 -0.00037 122 3PX 0.83684 0.00018 1.37016 0.24093 -0.00029 123 3PY -1.74473 -0.00075 0.33444 1.37011 -0.00016 124 3PZ -0.00069 1.01854 0.00030 -0.00038 -1.16299 125 4XX -0.01740 0.00000 0.04180 0.07496 -0.00002 126 4YY -0.00906 0.00003 -0.02776 0.05862 -0.00001 127 4ZZ 0.05576 -0.00001 0.02504 -0.05763 0.00001 128 4XY 0.05522 0.00000 0.05088 -0.02318 0.00000 129 4XZ 0.00000 0.04696 0.00001 0.00001 0.04461 130 4YZ 0.00000 -0.05010 -0.00002 0.00003 0.01549 131 14 H 1S -0.11530 -0.00002 0.15146 0.28824 -0.00006 132 2S -0.76194 -0.00032 0.37497 0.54789 -0.00017 133 15 H 1S 0.01298 -0.20057 0.27308 0.10634 -0.11425 134 2S 0.42992 -0.23270 0.30662 -0.11847 0.62673 135 16 H 1S 0.01288 0.20050 0.27309 0.10648 0.11411 136 2S 0.42975 0.23294 0.30691 -0.11921 -0.62668 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.83664 0.83767 0.85945 0.85986 0.86989 1 1 C 1S 0.01315 0.00171 -0.00021 -0.01524 0.00793 2 2S -0.09335 0.14788 -0.00017 -0.01384 -0.39666 3 2PX 0.01097 0.09266 -0.00053 -0.03844 0.03429 4 2PY -0.03016 -0.10080 -0.00022 -0.01536 0.09847 5 2PZ 0.00002 0.00002 -0.06955 0.00093 0.00002 6 3S 0.77469 -2.22745 -0.00032 -0.00278 2.10121 7 3PX -0.23641 -1.48301 0.00724 0.54222 0.30364 8 3PY 0.95574 1.69556 -0.01390 -0.99725 0.26666 9 3PZ -0.00001 -0.00002 0.06043 -0.00079 -0.00005 10 4XX -0.00907 -0.02182 -0.00046 -0.03176 0.07068 11 4YY 0.04701 0.00223 -0.00011 -0.00770 -0.01391 12 4ZZ -0.01167 0.01268 0.00020 0.01375 -0.03284 13 4XY 0.00103 0.02559 -0.00031 -0.02349 -0.02842 14 4XZ 0.00000 0.00000 -0.00014 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00510 0.00007 0.00000 16 2 C 1S -0.00285 0.00486 0.00013 0.00943 -0.00772 17 2S 0.05669 0.08540 0.00048 0.03342 0.00509 18 2PX 0.07237 -0.22821 0.00028 0.02141 0.01844 19 2PY 0.13505 -0.11322 -0.00015 -0.01189 0.11025 20 2PZ -0.00001 -0.00003 -0.22083 0.00307 -0.00007 21 3S -0.05606 1.96739 -0.00693 -0.50116 0.03612 22 3PX -0.93136 2.41279 -0.01255 -0.92465 -0.00783 23 3PY -0.49282 1.25741 -0.00733 -0.51451 -0.26885 24 3PZ -0.00001 0.00016 0.35289 -0.00496 0.00010 25 4XX -0.05921 0.05654 -0.00006 -0.00452 0.00065 26 4YY 0.02924 0.03176 0.00000 0.00036 -0.02215 27 4ZZ 0.01330 -0.03005 0.00004 0.00250 0.01081 28 4XY 0.01371 0.00725 -0.00044 -0.03236 -0.00313 29 4XZ 0.00001 0.00000 0.08943 -0.00124 0.00003 30 4YZ 0.00000 0.00000 0.02482 -0.00035 0.00001 31 3 C 1S -0.03333 0.01042 -0.00029 -0.02126 0.00089 32 2S 0.19700 -0.00337 0.00328 0.24480 0.24137 33 2PX -0.21392 0.08661 -0.00175 -0.13452 -0.09214 34 2PY -0.69722 0.49884 -0.00384 -0.27986 -0.16503 35 2PZ -0.00003 0.00002 0.18003 -0.00250 0.00003 36 3S 0.56858 -2.56132 -0.00011 0.00954 -0.73987 37 3PX 0.92927 -0.68663 0.00850 0.63015 0.12299 38 3PY 2.62463 -3.09204 0.01075 0.79977 0.19633 39 3PZ 0.00011 -0.00017 -0.48070 0.00670 -0.00012 40 4XX 0.06061 -0.07186 0.00102 0.07488 0.01689 41 4YY -0.03382 0.00300 -0.00131 -0.09358 0.00236 42 4ZZ 0.03551 0.00602 0.00058 0.04162 0.01670 43 4XY -0.00050 -0.03125 -0.00055 -0.03947 -0.01632 44 4XZ 0.00000 0.00000 -0.02457 0.00034 -0.00001 45 4YZ 0.00000 0.00000 0.02473 -0.00035 0.00001 46 4 C 1S 0.01683 -0.01746 -0.00024 -0.01743 -0.02456 47 2S -0.02604 -0.10420 0.00267 0.19600 0.23652 48 2PX -0.25148 0.55218 0.00350 0.25226 0.29269 49 2PY 0.17778 -0.32831 -0.00505 -0.36696 -0.26489 50 2PZ -0.00001 0.00000 -0.06588 0.00090 -0.00002 51 3S -1.08886 2.74768 0.00424 0.27078 -0.87864 52 3PX 1.25571 -3.13275 -0.00627 -0.43487 -0.72207 53 3PY -0.61371 1.91050 0.02542 1.83450 0.41011 54 3PZ 0.00003 0.00002 0.28027 -0.00382 0.00008 55 4XX -0.04513 0.03472 -0.00068 -0.04989 -0.02028 56 4YY 0.03107 0.03628 0.00099 0.07097 -0.00700 57 4ZZ -0.01058 -0.01329 0.00032 0.02364 0.04653 58 4XY -0.07359 0.00393 0.00068 0.04921 0.07059 59 4XZ 0.00000 0.00000 0.00836 -0.00012 0.00000 60 4YZ 0.00000 0.00000 0.01084 -0.00015 0.00000 61 5 C 1S 0.02438 0.01452 0.00035 0.02492 -0.00627 62 2S -0.01955 0.00908 -0.00293 -0.21502 0.16326 63 2PX -0.29622 -0.54184 -0.00684 -0.48782 0.26779 64 2PY -0.07609 -0.16140 -0.00515 -0.37086 0.12986 65 2PZ 0.00000 -0.00001 0.06481 -0.00092 0.00003 66 3S -0.71234 -2.99078 0.00085 0.08960 -0.10634 67 3PX 1.18602 3.35246 0.01777 1.24696 -0.98751 68 3PY -0.28114 0.85392 0.02750 1.97520 -0.65843 69 3PZ -0.00001 0.00008 -0.19108 0.00275 -0.00011 70 4XX 0.02797 -0.02362 0.00088 0.06466 0.03856 71 4YY -0.00329 -0.06708 -0.00099 -0.07218 -0.00700 72 4ZZ -0.02813 0.01455 -0.00049 -0.03544 0.00753 73 4XY 0.10072 0.02161 0.00021 0.01496 -0.03367 74 4XZ 0.00001 0.00000 -0.00519 0.00007 0.00000 75 4YZ 0.00000 0.00000 -0.01045 0.00014 0.00000 76 6 C 1S -0.01601 -0.00579 0.00016 0.01249 0.03249 77 2S 0.13619 0.11163 -0.00479 -0.35062 -0.08449 78 2PX -0.13483 -0.11300 0.00228 0.16222 -0.15364 79 2PY 0.37609 0.44402 -0.00329 -0.25389 -0.59261 80 2PZ 0.00000 0.00001 -0.01674 0.00024 -0.00004 81 3S 0.23172 2.24848 0.00661 0.45550 -0.56355 82 3PX 1.08168 0.58018 -0.01401 -0.99953 0.96243 83 3PY -1.75448 -3.04519 0.00923 0.72223 1.94443 84 3PZ 0.00000 -0.00006 0.06115 -0.00089 0.00014 85 4XX 0.02173 0.04120 -0.00096 -0.07124 -0.06495 86 4YY 0.00859 0.06103 0.00081 0.06016 0.07929 87 4ZZ 0.00980 -0.02347 -0.00038 -0.02819 -0.04359 88 4XY -0.02439 -0.03081 -0.00012 -0.00717 0.01892 89 4XZ 0.00000 0.00000 0.00283 -0.00004 0.00000 90 4YZ 0.00000 0.00000 -0.00876 0.00012 0.00000 91 7 H 1S -0.33005 0.19268 -0.00453 -0.32454 0.00296 92 2S 1.80835 -1.57393 0.01412 1.03250 0.24145 93 8 H 1S 0.24099 -0.15549 -0.00404 -0.29405 -0.28225 94 2S -0.92007 1.71129 0.01626 1.17474 0.99801 95 9 H 1S 0.31271 0.20719 0.00460 0.33230 -0.09400 96 2S -0.87747 -1.63892 -0.02148 -1.53687 0.77299 97 10 H 1S -0.13501 -0.00272 0.00193 0.15067 0.44045 98 2S 1.06504 1.31976 -0.00986 -0.75469 -1.57648 99 11 O 1S 0.00981 0.01118 -0.00011 -0.00761 0.00841 100 2S -0.06286 -0.07626 0.00132 0.08468 -0.22502 101 2PX 0.14542 0.14406 -0.00193 -0.12793 0.11991 102 2PY 0.01724 0.15954 -0.00116 -0.07940 -0.06481 103 2PZ 0.00002 0.00003 0.27809 -0.00386 0.00005 104 3S -0.32508 -0.45471 0.00339 0.26138 0.08675 105 3PX -0.32448 -0.20161 0.00399 0.27662 -0.39929 106 3PY 0.10032 -0.04662 -0.00051 -0.03977 0.17574 107 3PZ 0.00000 -0.00001 -0.31781 0.00440 -0.00006 108 4XX -0.02916 -0.01591 0.00071 0.05048 -0.08764 109 4YY -0.01892 -0.01415 0.00005 0.00006 -0.07191 110 4ZZ -0.00154 -0.01208 0.00027 0.01542 -0.03466 111 4XY 0.02518 0.03462 -0.00029 -0.01912 0.03405 112 4XZ 0.00001 0.00001 0.01309 -0.00018 0.00000 113 4YZ 0.00000 0.00001 0.00519 -0.00007 0.00000 114 12 H 1S 0.11005 0.25399 -0.00149 -0.09640 0.03495 115 2S -0.25747 -0.38391 0.00400 0.28093 -0.28325 116 13 C 1S -0.00029 0.00828 0.00002 0.00105 0.00165 117 2S 0.16139 -0.21229 0.00412 0.29609 -0.03063 118 2PX 0.10422 0.11896 -0.00307 -0.21923 0.22729 119 2PY -0.29848 -0.07342 0.00288 0.19541 -0.35589 120 2PZ -0.00012 -0.00001 -0.78443 0.01093 -0.00032 121 3S -0.88537 1.50791 -0.01562 -1.12807 0.01007 122 3PX -0.28888 0.41610 0.00175 0.12709 -0.30915 123 3PY 0.31794 0.29415 -0.00650 -0.46420 0.52588 124 3PZ 0.00021 0.00000 1.14009 -0.01591 0.00050 125 4XX -0.00315 0.04073 -0.00027 -0.01954 0.00276 126 4YY -0.07252 -0.07682 0.00140 0.09923 -0.10531 127 4ZZ 0.09132 0.01680 -0.00045 -0.03174 0.09544 128 4XY 0.00116 0.01190 0.00030 0.02094 0.00774 129 4XZ 0.00000 0.00001 -0.17026 0.00236 -0.00004 130 4YZ -0.00003 -0.00002 0.07575 -0.00102 -0.00003 131 14 H 1S -0.30579 -0.18262 0.00403 0.27620 -0.40941 132 2S 0.67732 0.25840 -0.00682 -0.48258 0.79038 133 15 H 1S 0.20097 0.16997 0.63074 -0.19675 0.27250 134 2S -0.20395 -0.22707 -1.29414 0.50532 -0.44463 135 16 H 1S 0.20093 0.17000 -0.63605 -0.17919 0.27215 136 2S -0.20374 -0.22712 1.30771 0.46923 -0.44379 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.92163 0.92919 0.94475 0.96669 0.98426 1 1 C 1S -0.00843 0.02082 0.00403 -0.01398 0.00000 2 2S -0.16531 0.64299 0.30779 -0.28294 0.00013 3 2PX 0.11085 0.14912 0.16122 -0.15740 -0.00004 4 2PY 0.02258 0.18128 0.11939 -0.16325 -0.00003 5 2PZ 0.00001 0.00002 0.00002 0.00003 0.30653 6 3S 0.68013 -2.75706 -1.53679 1.31525 -0.00029 7 3PX -0.19217 -1.36173 -0.39359 0.71263 0.00012 8 3PY -0.30518 -1.45148 -1.00775 0.48740 0.00028 9 3PZ -0.00005 -0.00011 -0.00007 -0.00010 -1.14844 10 4XX 0.01577 0.07903 0.01729 -0.02638 0.00001 11 4YY -0.01449 0.02985 -0.00833 -0.03197 0.00002 12 4ZZ -0.00800 -0.01663 -0.00383 0.01458 -0.00001 13 4XY -0.00250 -0.05542 -0.00603 0.03860 -0.00002 14 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.01753 15 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00122 16 2 C 1S -0.01305 -0.00263 0.01039 -0.01453 0.00000 17 2S 0.03159 -0.06111 0.15918 -0.56917 0.00005 18 2PX 0.05879 0.07117 0.06127 -0.14332 0.00003 19 2PY 0.04315 -0.14998 -0.05422 0.15276 -0.00002 20 2PZ -0.00002 -0.00001 -0.00001 0.00000 -0.21062 21 3S -0.42373 -0.48157 -0.82158 3.06815 -0.00017 22 3PX 0.41043 -0.21869 0.03426 1.01576 -0.00020 23 3PY -0.04914 0.02686 0.24991 -1.38119 0.00028 24 3PZ 0.00007 0.00003 0.00002 -0.00004 0.83210 25 4XX -0.01553 -0.01900 0.05542 -0.04796 0.00000 26 4YY -0.01772 -0.01073 0.00479 -0.01810 0.00001 27 4ZZ 0.01751 0.00681 -0.02455 0.00790 -0.00001 28 4XY -0.00983 0.01017 0.02957 -0.04568 0.00001 29 4XZ 0.00001 0.00000 0.00002 -0.00001 0.00773 30 4YZ 0.00000 0.00000 0.00001 -0.00001 -0.02124 31 3 C 1S -0.00158 -0.00768 0.00917 -0.00539 0.00000 32 2S -0.31170 -0.34911 0.11507 -0.66017 0.00009 33 2PX 0.08969 -0.05717 0.05904 -0.49067 0.00008 34 2PY 0.24874 -0.13090 0.15792 0.32452 -0.00003 35 2PZ 0.00002 0.00000 0.00000 -0.00001 -0.00586 36 3S 0.61594 1.62989 -0.40281 2.05816 -0.00029 37 3PX -0.16543 0.67058 -0.63194 3.59019 -0.00053 38 3PY -0.40456 0.37052 -0.40953 -1.35549 0.00015 39 3PZ -0.00006 0.00001 -0.00003 0.00004 -0.27420 40 4XX -0.04061 0.02404 -0.03451 -0.01852 0.00001 41 4YY 0.00940 -0.07451 0.07996 -0.07251 0.00001 42 4ZZ -0.02161 0.01255 -0.02247 -0.00820 0.00000 43 4XY 0.01475 -0.01755 -0.01712 0.07558 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03568 45 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00381 46 4 C 1S 0.00462 -0.00735 -0.00770 0.00384 0.00000 47 2S -0.48341 -0.42243 -0.50685 0.12481 0.00004 48 2PX -0.39784 -0.14790 -0.03476 -0.42806 0.00008 49 2PY 0.27794 -0.33045 0.12830 -0.41589 0.00007 50 2PZ 0.00000 -0.00002 0.00001 -0.00003 -0.03057 51 3S 1.10605 1.82237 1.71009 -0.60557 -0.00012 52 3PX 0.75190 1.39082 -0.24512 2.39390 -0.00043 53 3PY -0.52860 1.96944 -0.38863 3.22613 -0.00054 54 3PZ 0.00002 0.00012 -0.00002 0.00019 0.18542 55 4XX 0.00386 -0.10270 -0.02305 -0.04217 0.00001 56 4YY -0.03403 0.02782 -0.04228 0.08276 -0.00001 57 4ZZ -0.04293 0.01401 -0.00655 -0.01872 0.00000 58 4XY -0.07276 0.04676 0.00237 -0.07003 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.02504 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00190 61 5 C 1S 0.00600 -0.00648 -0.00775 0.01875 0.00000 62 2S -0.46645 -0.09732 -0.54534 0.79472 -0.00012 63 2PX -0.38752 0.30662 -0.07907 0.05493 -0.00002 64 2PY -0.19489 -0.51527 -0.20931 -0.23625 0.00007 65 2PZ -0.00001 -0.00001 -0.00001 -0.00001 -0.00770 66 3S 1.28038 0.39994 1.96307 -3.25693 0.00046 67 3PX 0.43867 -1.45193 -0.09927 -0.72482 0.00018 68 3PY 0.27658 3.41215 0.95960 1.85304 -0.00046 69 3PZ 0.00000 0.00009 0.00002 0.00005 -0.13880 70 4XX 0.05694 0.01013 -0.02981 0.14497 -0.00003 71 4YY -0.06661 -0.04620 -0.04214 -0.01290 0.00000 72 4ZZ -0.04960 0.01288 -0.00897 -0.02026 0.00001 73 4XY 0.06207 -0.07410 -0.03342 0.03217 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.01001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.01850 76 6 C 1S 0.00728 0.00511 0.00288 0.00620 0.00000 77 2S -0.30949 0.63628 0.04929 0.25462 -0.00008 78 2PX -0.06942 0.39327 0.25326 -0.06266 -0.00001 79 2PY -0.50415 0.12971 -0.10021 -0.04921 0.00002 80 2PZ -0.00002 0.00002 0.00000 0.00000 0.00174 81 3S 0.73162 -1.52914 -0.05756 -1.65998 0.00025 82 3PX 0.10122 -3.26662 -1.58478 0.32168 0.00014 83 3PY 1.10796 -0.12018 0.42371 0.24555 -0.00012 84 3PZ 0.00006 -0.00006 0.00000 0.00005 0.37351 85 4XX -0.06409 0.05723 0.01549 -0.02598 -0.00001 86 4YY 0.05557 0.06685 0.00609 0.05210 -0.00001 87 4ZZ -0.04364 -0.01150 -0.01010 -0.00480 0.00001 88 4XY 0.01791 0.10076 0.04428 -0.03007 0.00000 89 4XZ 0.00000 0.00001 0.00000 0.00000 0.02740 90 4YZ 0.00000 0.00001 0.00000 0.00001 0.05014 91 7 H 1S 0.15090 -0.08692 0.24245 0.09007 -0.00002 92 2S -0.54265 0.25996 -0.59831 -1.01015 0.00012 93 8 H 1S 0.32076 -0.08652 0.03161 0.07466 0.00000 94 2S -1.15588 -0.00648 -0.34218 -0.07131 0.00004 95 9 H 1S 0.32382 -0.11704 0.03589 0.14459 -0.00002 96 2S -0.99417 0.09554 -0.49163 0.19149 -0.00003 97 10 H 1S 0.32962 -0.01417 0.03756 0.01354 -0.00001 98 2S -1.18996 0.49252 -0.17737 -0.04054 0.00003 99 11 O 1S -0.00076 -0.00210 -0.01438 -0.00005 0.00000 100 2S -0.15221 -0.36624 -0.06021 0.16203 -0.00011 101 2PX 0.03742 0.01681 -0.17958 -0.04487 0.00014 102 2PY -0.06764 -0.21087 -0.09018 0.03046 0.00005 103 2PZ 0.00000 -0.00002 -0.00002 -0.00014 -0.84224 104 3S 0.18892 0.94038 0.51158 -0.35168 0.00024 105 3PX -0.07739 0.15266 0.33754 0.00258 -0.00022 106 3PY 0.11450 0.39340 0.02986 -0.16055 -0.00006 107 3PZ 0.00001 0.00004 0.00001 0.00018 1.22421 108 4XX -0.05514 -0.10493 -0.05151 0.04638 -0.00001 109 4YY -0.05801 -0.06115 -0.00423 0.03207 -0.00004 110 4ZZ -0.02497 -0.17166 -0.03170 0.06527 -0.00006 111 4XY 0.01821 0.00762 -0.02458 -0.00268 0.00001 112 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.05255 113 4YZ 0.00000 0.00001 -0.00001 0.00000 0.01538 114 12 H 1S 0.00722 0.11833 -0.21591 -0.02179 0.00009 115 2S -0.08583 -0.22199 0.18243 0.13193 -0.00018 116 13 C 1S 0.00548 0.01348 -0.03374 -0.01190 -0.00001 117 2S -0.53636 -0.38134 0.74813 0.37554 -0.00003 118 2PX 0.25856 0.14181 -0.25785 -0.09817 -0.00006 119 2PY 0.12521 0.03188 -0.39288 -0.15133 0.00007 120 2PZ -0.00004 -0.00001 -0.00009 -0.00011 -0.11829 121 3S 1.52717 0.73975 -1.43897 -1.16296 0.00008 122 3PX -0.26608 -0.20345 0.47112 -0.00600 0.00009 123 3PY -0.09915 -0.24787 0.49272 0.70473 -0.00012 124 3PZ 0.00004 0.00000 0.00014 0.00028 -0.14119 125 4XX -0.03444 -0.05209 0.09862 0.00299 -0.00001 126 4YY -0.02070 -0.00914 -0.05674 -0.02122 -0.00002 127 4ZZ -0.01412 0.00728 0.05091 0.05418 0.00001 128 4XY -0.02351 0.00312 0.04395 -0.00762 0.00002 129 4XZ -0.00001 0.00000 -0.00001 0.00000 -0.04922 130 4YZ 0.00001 0.00000 -0.00003 0.00000 0.07061 131 14 H 1S 0.14162 0.13546 -0.74936 -0.18366 0.00005 132 2S -0.43094 -0.38885 1.26337 0.99682 -0.00019 133 15 H 1S 0.17123 0.16276 -0.28491 -0.06194 0.24469 134 2S -0.46753 -0.28288 0.44841 0.10442 -0.26328 135 16 H 1S 0.17113 0.16273 -0.28496 -0.06201 -0.24485 136 2S -0.46736 -0.28279 0.44852 0.10470 0.26352 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.01806 1.04722 1.06267 1.10682 1.13056 1 1 C 1S -0.00099 -0.00538 -0.01587 -0.02622 0.00656 2 2S -0.05162 -0.04569 -0.52287 -0.77633 0.22545 3 2PX -0.13005 -0.09639 0.19870 -0.32144 0.07447 4 2PY -0.33944 -0.23783 0.18102 0.18613 0.14657 5 2PZ -0.00002 0.00000 0.00003 0.00000 0.00000 6 3S 0.91576 -1.37665 1.37800 1.84328 -0.63514 7 3PX 0.84034 3.59724 -1.44101 0.93163 0.58237 8 3PY 3.16838 1.74097 -1.07924 -0.70511 -0.59895 9 3PZ 0.00019 0.00001 -0.00016 0.00001 0.00003 10 4XX 0.04382 0.00604 -0.12338 -0.03980 0.00061 11 4YY 0.01284 -0.11124 0.03406 -0.06031 0.05779 12 4ZZ -0.04134 0.03971 0.01222 0.04982 -0.00693 13 4XY 0.01364 0.04104 0.02463 -0.05972 -0.08284 14 4XZ 0.00000 0.00001 0.00001 -0.00002 0.00000 15 4YZ 0.00001 -0.00002 -0.00002 0.00000 0.00000 16 2 C 1S 0.00842 -0.00433 0.02698 0.00194 0.03193 17 2S 0.56639 -0.17985 0.87770 -0.15196 0.64497 18 2PX 0.02469 0.10310 0.01467 -0.16715 0.31325 19 2PY -0.22412 -0.52424 0.31433 -0.01839 -0.17503 20 2PZ 0.00002 -0.00006 -0.00002 0.00001 0.00001 21 3S -0.79821 -0.64961 -2.05065 -0.89579 -2.86098 22 3PX -0.17272 -3.08552 0.73614 -0.16798 -2.44734 23 3PY 2.39524 4.36289 -1.67149 0.11388 1.36738 24 3PZ 0.00002 0.00031 0.00009 -0.00003 -0.00002 25 4XX 0.02519 -0.05857 0.10904 0.03107 0.05729 26 4YY 0.06342 -0.00407 0.03810 -0.09237 0.02275 27 4ZZ -0.00852 0.03698 -0.03070 0.03201 -0.02720 28 4XY 0.08142 0.03860 -0.02787 -0.01139 0.02351 29 4XZ -0.00001 0.00002 0.00003 -0.00001 0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00001 31 3 C 1S -0.01041 -0.01536 0.00538 0.01698 -0.03134 32 2S -0.44597 -0.27927 0.29808 0.58579 -0.54477 33 2PX 0.34064 0.16054 0.00404 0.11429 0.13350 34 2PY -0.24423 -0.10267 0.04909 0.19116 0.25727 35 2PZ -0.00001 -0.00001 0.00000 0.00001 0.00002 36 3S 0.53608 2.56974 -0.34438 -1.33014 4.33893 37 3PX -2.58112 -3.57355 1.02147 -1.60748 -1.21141 38 3PY 0.57471 1.48238 -0.49390 -0.21874 0.09993 39 3PZ 0.00000 -0.00007 -0.00005 -0.00003 -0.00002 40 4XX -0.06048 0.00331 0.04056 0.03445 0.04745 41 4YY -0.05292 -0.02937 0.00884 0.04322 -0.08143 42 4ZZ 0.03388 0.02113 -0.01414 -0.01122 -0.01680 43 4XY -0.06286 -0.06192 -0.03084 0.01012 -0.08186 44 4XZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 45 4YZ -0.00001 0.00001 0.00001 0.00000 0.00000 46 4 C 1S -0.02214 -0.01129 -0.01914 -0.02197 -0.00131 47 2S -0.76251 -0.35634 -0.59412 -0.36726 -0.07922 48 2PX 0.06171 0.02830 -0.08203 -0.25156 -0.03049 49 2PY -0.02575 0.04850 -0.06988 0.26225 -0.02741 50 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 51 3S 2.42208 1.48049 2.38896 3.38764 0.14174 52 3PX -1.05450 -0.78709 1.28441 0.57606 0.88471 53 3PY -0.70049 -1.77393 1.70182 -1.03469 0.36322 54 3PZ -0.00008 -0.00007 0.00012 -0.00004 0.00003 55 4XX -0.07157 -0.06894 -0.05710 -0.02652 -0.04399 56 4YY -0.04462 -0.00733 -0.02343 -0.00421 0.01080 57 4ZZ 0.01616 0.01943 0.00537 -0.01926 0.01276 58 4XY 0.03271 0.05330 0.04954 0.11996 0.01844 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 61 5 C 1S 0.01683 0.00795 0.01186 -0.00278 0.02022 62 2S 0.43598 0.39056 0.14526 0.17161 0.62335 63 2PX 0.11466 -0.21440 0.31306 -0.18224 0.05397 64 2PY -0.01122 -0.05511 -0.14663 -0.14179 0.14486 65 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00001 66 3S -2.17240 0.40263 -1.54211 0.81254 -2.42179 67 3PX 0.36955 0.50741 -1.41697 -0.16291 -0.67472 68 3PY -1.07322 -0.80674 2.22314 1.70013 -0.52925 69 3PZ 0.00000 -0.00004 0.00002 0.00006 -0.00003 70 4XX 0.08079 0.03983 0.04332 -0.00822 0.04944 71 4YY -0.02309 0.04855 -0.04614 0.03772 0.02136 72 4ZZ -0.00058 -0.02348 0.02464 -0.00893 0.01124 73 4XY 0.01085 -0.02982 -0.00213 -0.04133 0.08505 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 C 1S 0.01167 0.01542 0.00166 0.01668 -0.02923 77 2S 0.48383 0.16308 0.03237 0.37845 -1.04939 78 2PX -0.26864 0.07224 0.19455 0.00681 0.03975 79 2PY -0.19756 -0.05392 0.14260 0.17262 0.19775 80 2PZ -0.00001 0.00000 0.00001 0.00001 0.00000 81 3S -1.18459 -2.06649 -0.77259 -2.64051 2.25449 82 3PX 2.82385 1.36187 -1.56314 -0.94307 0.26957 83 3PY -0.14593 1.11939 -0.70445 -0.16844 -0.06847 84 3PZ 0.00002 0.00009 -0.00002 -0.00003 0.00000 85 4XX 0.00126 0.02331 -0.03899 -0.05876 -0.05702 86 4YY 0.09896 -0.01591 0.02059 0.05921 -0.11590 87 4ZZ -0.03440 0.00165 0.02592 0.03245 0.04170 88 4XY -0.02676 -0.06405 0.01915 -0.04018 -0.01174 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 7 H 1S 0.01628 0.07730 -0.19253 0.04629 -0.24879 92 2S 0.14685 0.31084 0.04331 -0.03117 -0.53616 93 8 H 1S 0.02577 -0.21926 -0.12864 -0.46106 -0.13495 94 2S -0.14555 -0.20754 -0.28039 -0.79981 -0.14802 95 9 H 1S 0.09670 -0.01919 0.16677 -0.14388 0.40546 96 2S 0.29878 -0.10644 0.43378 -0.26879 0.63434 97 10 H 1S 0.11070 -0.30192 0.22144 0.21054 -0.19253 98 2S -0.12739 -0.24241 0.51164 0.47032 -0.25968 99 11 O 1S 0.01534 -0.02203 0.00863 0.00773 -0.01159 100 2S -0.23706 0.38060 0.30059 0.07501 -0.12484 101 2PX 0.01655 -0.27086 -0.12324 0.32594 0.25913 102 2PY 0.12814 0.04452 0.35223 -0.12272 -0.19383 103 2PZ 0.00004 -0.00014 -0.00007 0.00003 0.00005 104 3S -0.25822 0.06714 -1.07200 0.07005 0.81904 105 3PX -0.45765 0.54832 0.06223 -0.52222 -0.37046 106 3PY -0.14796 -0.66837 -0.34456 0.24530 0.22941 107 3PZ -0.00006 0.00016 0.00010 -0.00004 -0.00010 108 4XX -0.07836 0.04774 0.07442 0.07656 -0.01069 109 4YY -0.06657 0.13102 -0.00890 0.01541 -0.01395 110 4ZZ -0.01828 0.11167 0.22297 -0.01412 -0.11925 111 4XY 0.07043 -0.06738 -0.01220 -0.01869 -0.03444 112 4XZ 0.00002 -0.00005 -0.00004 0.00002 0.00000 113 4YZ 0.00001 -0.00002 -0.00002 0.00001 0.00000 114 12 H 1S 0.26377 -0.52933 -0.31116 0.21423 -0.01550 115 2S -0.65878 1.24482 0.45937 -0.42053 -0.37652 116 13 C 1S 0.00680 0.02176 -0.00063 0.02205 0.00493 117 2S 0.64495 -0.22488 -0.27274 0.44194 0.06808 118 2PX -0.01488 0.18656 -0.00817 0.08304 0.00513 119 2PY 0.03338 -0.15366 0.25197 -0.09624 -0.24307 120 2PZ 0.00003 0.00008 0.00007 -0.00002 -0.00002 121 3S -0.86577 0.10135 1.14952 -1.02061 -0.72071 122 3PX 0.51515 -0.28076 0.24082 -0.11683 -0.08375 123 3PY 0.13349 -0.94706 -0.47017 0.33013 -0.08929 124 3PZ 0.00000 -0.00036 -0.00028 0.00007 0.00003 125 4XX 0.10898 -0.05039 0.02021 0.03888 -0.01973 126 4YY 0.08106 -0.05374 -0.02226 0.05469 0.03186 127 4ZZ -0.09129 0.10114 -0.01093 -0.01870 -0.00789 128 4XY 0.00086 0.03293 0.00902 0.00950 0.05377 129 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00000 130 4YZ 0.00005 -0.00006 -0.00003 0.00003 -0.00002 131 14 H 1S 0.25545 -0.07647 -0.09317 0.13261 -0.09041 132 2S 0.01546 -0.38390 -0.51517 0.23680 0.11977 133 15 H 1S -0.18892 0.34574 0.09624 0.02726 -0.00325 134 2S 0.67384 -0.47550 -0.14716 0.21106 0.09466 135 16 H 1S -0.18893 0.34582 0.09624 0.02724 -0.00325 136 2S 0.67390 -0.47597 -0.14740 0.21114 0.09471 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.17864 1.23979 1.25318 1.27862 1.35228 1 1 C 1S -0.02018 0.00989 0.00000 -0.00688 0.00000 2 2S -0.00553 0.18863 0.00004 -0.16528 -0.00001 3 2PX -0.03212 0.29064 -0.00009 -0.01969 -0.00008 4 2PY -0.19871 0.32567 -0.00021 0.28949 -0.00006 5 2PZ -0.00001 0.00002 0.00048 0.00002 0.02897 6 3S 2.92593 -0.31376 0.00024 -1.36722 0.00014 7 3PX 1.44055 -3.81203 0.00171 -1.30193 0.00040 8 3PY 0.05221 -4.31785 0.00224 -2.05299 0.00054 9 3PZ 0.00003 -0.00022 0.01972 -0.00023 -0.10064 10 4XX 0.01876 0.01055 0.00001 -0.00083 -0.00001 11 4YY 0.03767 0.03358 0.00004 -0.08023 0.00004 12 4ZZ -0.02621 -0.02341 -0.00002 -0.00397 -0.00004 13 4XY 0.05005 -0.01336 -0.00001 0.09068 -0.00002 14 4XZ -0.00001 -0.00006 -0.23717 -0.00010 0.30256 15 4YZ 0.00002 -0.00010 -0.28473 -0.00008 -0.34560 16 2 C 1S -0.00484 0.02177 -0.00001 0.02102 0.00000 17 2S -0.48737 0.16977 -0.00017 0.31389 -0.00007 18 2PX 0.12032 -0.44194 0.00022 -0.29180 -0.00001 19 2PY 0.18249 0.11582 -0.00002 -0.09333 -0.00001 20 2PZ 0.00001 0.00000 0.01180 -0.00005 -0.02838 21 3S 1.09265 -3.29048 0.00197 -2.62205 0.00034 22 3PX -0.98879 2.67273 -0.00145 2.10861 0.00002 23 3PY -2.00251 -3.14365 0.00108 0.61300 0.00022 24 3PZ -0.00014 -0.00011 -0.07660 0.00024 -0.06721 25 4XX -0.06637 0.06179 -0.00004 0.07360 -0.00002 26 4YY 0.00244 -0.05300 0.00000 -0.02071 0.00000 27 4ZZ -0.00746 -0.00158 0.00003 -0.03647 0.00002 28 4XY -0.05876 0.06370 -0.00002 0.00610 -0.00003 29 4XZ -0.00002 -0.00002 -0.15481 -0.00002 0.36975 30 4YZ -0.00001 0.00011 0.31774 0.00010 0.20583 31 3 C 1S 0.02526 0.00353 0.00000 0.00257 0.00000 32 2S 0.87289 -0.06284 0.00002 0.01800 0.00001 33 2PX -0.02707 -0.10321 0.00002 0.02770 -0.00003 34 2PY 0.03525 -0.28775 0.00008 -0.01813 0.00000 35 2PZ 0.00001 -0.00001 0.00802 0.00000 -0.01100 36 3S -2.37279 -1.74725 0.00060 -0.06560 0.00007 37 3PX 0.98185 1.47807 -0.00037 -0.59419 0.00008 38 3PY 0.91772 1.22257 -0.00016 -0.59408 0.00002 39 3PZ 0.00007 0.00009 0.02542 -0.00010 -0.03528 40 4XX 0.00596 -0.07561 0.00000 0.04435 0.00000 41 4YY 0.14411 0.08231 -0.00002 0.01131 -0.00001 42 4ZZ -0.03781 -0.00315 0.00003 -0.05954 0.00000 43 4XY 0.00036 0.04528 -0.00003 0.00155 0.00000 44 4XZ 0.00000 0.00009 0.32453 0.00010 -0.00819 45 4YZ 0.00000 0.00000 -0.06225 0.00001 0.20716 46 4 C 1S -0.01705 -0.00240 0.00000 0.00560 0.00000 47 2S -0.79575 -0.16541 -0.00002 0.23862 0.00005 48 2PX 0.17228 -0.04041 0.00007 -0.18813 -0.00001 49 2PY -0.08651 -0.07502 0.00000 0.08355 0.00001 50 2PZ 0.00000 -0.00001 -0.00372 0.00000 -0.01530 51 3S 0.78617 0.16435 -0.00017 0.40132 -0.00016 52 3PX 0.39339 0.72911 -0.00044 0.71071 0.00007 53 3PY -0.29336 0.02581 0.00009 -0.54386 -0.00006 54 3PZ 0.00000 0.00002 -0.00212 0.00002 0.01758 55 4XX -0.03922 -0.06631 0.00002 0.02578 0.00001 56 4YY -0.07839 0.04819 -0.00002 0.06982 0.00000 57 4ZZ 0.02010 -0.00227 0.00000 -0.07502 -0.00001 58 4XY 0.01704 -0.00780 0.00001 0.01663 0.00000 59 4XZ 0.00000 -0.00006 -0.18519 -0.00006 -0.09013 60 4YZ 0.00000 -0.00007 -0.25337 -0.00008 0.08556 61 5 C 1S 0.00985 0.01120 -0.00001 0.01564 0.00000 62 2S 0.36121 0.61088 -0.00029 0.32463 0.00000 63 2PX 0.06743 -0.22678 0.00008 -0.02994 0.00000 64 2PY 0.03534 -0.16097 0.00004 0.03652 0.00000 65 2PZ 0.00000 -0.00001 -0.00232 0.00000 -0.00664 66 3S -1.14323 -0.05245 0.00037 -1.21824 -0.00012 67 3PX -1.14576 0.24726 -0.00017 0.30691 0.00012 68 3PY -0.89823 0.90983 -0.00027 -0.23449 -0.00007 69 3PZ -0.00004 0.00002 -0.00537 -0.00001 -0.05705 70 4XX 0.10897 0.01913 -0.00001 0.02625 0.00001 71 4YY -0.03350 0.06812 -0.00005 0.04811 0.00001 72 4ZZ -0.01954 -0.03494 0.00004 -0.06135 -0.00002 73 4XY 0.03364 -0.02936 -0.00001 0.07243 0.00001 74 4XZ 0.00001 -0.00004 -0.11946 -0.00004 -0.13506 75 4YZ 0.00000 0.00009 0.29137 0.00012 -0.05820 76 6 C 1S 0.01190 -0.03215 0.00002 -0.01686 0.00000 77 2S 0.06681 -0.50250 0.00024 -0.32346 0.00005 78 2PX -0.10331 0.01703 0.00009 -0.30870 -0.00003 79 2PY 0.07858 -0.24519 0.00004 0.13350 0.00003 80 2PZ 0.00000 -0.00001 0.00180 0.00003 -0.05005 81 3S -1.51552 4.65963 -0.00237 2.83134 -0.00042 82 3PX 1.73243 -2.89683 0.00101 -0.03561 0.00041 83 3PY 1.06461 1.11441 -0.00017 -0.67108 -0.00018 84 3PZ 0.00006 0.00000 0.01685 -0.00001 0.05670 85 4XX -0.01051 0.08389 -0.00005 0.04481 -0.00001 86 4YY -0.00006 -0.14195 0.00004 0.02153 0.00004 87 4ZZ -0.00114 0.00007 0.00002 -0.06094 -0.00003 88 4XY -0.02282 -0.00921 -0.00001 0.01535 0.00000 89 4XZ -0.00001 0.00010 0.33089 0.00014 -0.03304 90 4YZ 0.00001 -0.00002 -0.01907 0.00002 -0.21446 91 7 H 1S 0.42919 0.38726 -0.00005 -0.22019 0.00002 92 2S 0.69341 0.66189 -0.00011 -0.23428 -0.00001 93 8 H 1S -0.27669 -0.20062 0.00013 -0.26731 -0.00001 94 2S -0.34363 -0.26707 0.00020 -0.44629 -0.00003 95 9 H 1S 0.45743 -0.04655 0.00001 0.03350 -0.00002 96 2S 0.61492 -0.14107 0.00004 0.04745 -0.00004 97 10 H 1S -0.23776 -0.49659 0.00015 0.02108 0.00005 98 2S -0.32138 -0.71371 0.00025 -0.07852 0.00008 99 11 O 1S -0.00592 -0.00680 0.00000 -0.00564 0.00000 100 2S -0.03102 -0.14482 0.00009 -0.26660 -0.00006 101 2PX -0.07967 0.24530 0.00012 -0.59077 0.00002 102 2PY -0.20057 0.17133 0.00002 -0.17261 -0.00002 103 2PZ 0.00001 0.00003 -0.00326 -0.00009 -0.02529 104 3S 0.20771 0.38568 -0.00020 0.59412 0.00012 105 3PX 0.16860 -0.10462 -0.00056 1.77121 -0.00009 106 3PY 0.19080 0.18480 -0.00030 0.51704 -0.00001 107 3PZ 0.00000 -0.00003 -0.00237 0.00023 0.17986 108 4XX -0.00438 -0.07664 0.00007 -0.16783 0.00003 109 4YY -0.00348 0.00307 -0.00004 0.10788 -0.00003 110 4ZZ -0.05492 -0.04289 0.00004 -0.14403 -0.00004 111 4XY 0.02868 -0.02176 -0.00002 0.11532 0.00004 112 4XZ 0.00002 -0.00004 -0.05879 0.00005 -0.28704 113 4YZ 0.00000 -0.00001 -0.06484 0.00003 0.17276 114 12 H 1S 0.13681 -0.03532 -0.00012 0.36262 0.00009 115 2S 0.00154 -0.35596 -0.00011 0.65070 -0.00018 116 13 C 1S -0.03529 0.00403 0.00000 -0.02627 -0.00001 117 2S -0.79109 0.06759 -0.00004 -0.19590 -0.00014 118 2PX -0.21994 -0.02362 -0.00004 0.11229 -0.00003 119 2PY -0.05745 0.28597 -0.00013 0.18000 -0.00004 120 2PZ -0.00004 0.00000 -0.04389 0.00007 0.04443 121 3S 0.57222 1.01668 -0.00081 2.40117 0.00029 122 3PX -0.54532 0.57847 -0.00036 0.84295 0.00006 123 3PY 0.31549 0.10477 -0.00003 -0.29155 0.00015 124 3PZ 0.00016 0.00004 0.16071 -0.00031 0.24141 125 4XX -0.08277 0.13116 -0.00007 0.05953 0.00000 126 4YY -0.03241 -0.02565 0.00001 -0.04012 0.00010 127 4ZZ -0.02296 -0.07123 0.00004 -0.03749 -0.00012 128 4XY -0.08404 -0.02700 0.00000 0.05947 -0.00003 129 4XZ 0.00000 -0.00003 -0.00958 -0.00001 -0.19036 130 4YZ 0.00004 0.00001 0.05000 -0.00003 -0.31213 131 14 H 1S 0.01272 -0.00777 0.00005 -0.18469 0.00001 132 2S -0.11724 -0.15492 0.00010 -0.46183 0.00005 133 15 H 1S -0.18790 -0.01474 0.00759 -0.03055 -0.11974 134 2S -0.34840 0.16992 -0.12054 -0.04982 -0.04261 135 16 H 1S -0.18791 -0.01478 -0.00760 -0.03053 0.11959 136 2S -0.34826 0.17007 0.12048 -0.05015 0.04259 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.37170 1.38589 1.41833 1.45585 1.48735 1 1 C 1S -0.00515 -0.05415 -0.00002 0.00000 0.00000 2 2S -0.17315 -1.01281 -0.00036 -0.00007 0.00003 3 2PX -0.32735 -0.01781 0.00000 -0.00001 -0.00003 4 2PY -0.16421 0.30874 0.00015 0.00004 0.00003 5 2PZ -0.00001 0.00001 0.02153 -0.03593 0.01255 6 3S -0.13562 5.29812 0.00143 0.00006 -0.00088 7 3PX 0.49861 0.55886 0.00020 0.00023 0.00029 8 3PY 0.93933 -3.88963 -0.00149 0.00006 0.00089 9 3PZ 0.00008 -0.00019 -0.10786 0.03522 -0.08010 10 4XX -0.01189 -0.04293 -0.00001 0.00001 0.00004 11 4YY 0.04771 -0.03853 -0.00003 0.00001 0.00000 12 4ZZ -0.05080 0.04796 0.00002 -0.00003 -0.00006 13 4XY -0.07454 0.05526 0.00001 0.00001 -0.00001 14 4XZ -0.00001 -0.00013 0.39499 -0.02706 -0.24180 15 4YZ 0.00002 0.00002 -0.03351 -0.27825 -0.16012 16 2 C 1S 0.04731 0.03367 0.00001 0.00000 -0.00001 17 2S 0.70782 0.53428 0.00019 -0.00008 -0.00014 18 2PX -0.02650 0.17030 0.00001 -0.00006 -0.00020 19 2PY -0.02504 -0.11920 -0.00008 -0.00007 -0.00016 20 2PZ 0.00000 -0.00003 0.02643 -0.04815 0.02348 21 3S -3.20657 -3.32106 -0.00122 0.00044 0.00100 22 3PX 0.30420 -0.61509 0.00031 0.00083 0.00253 23 3PY 1.07493 -2.47272 -0.00045 0.00047 0.00172 24 3PZ 0.00001 -0.00004 0.04731 -0.01783 -0.13531 25 4XX 0.06544 0.05724 0.00004 0.00001 0.00004 26 4YY 0.05308 -0.01997 -0.00002 -0.00002 -0.00003 27 4ZZ -0.09200 -0.02766 -0.00002 0.00001 -0.00002 28 4XY 0.01346 -0.04989 0.00000 -0.00001 0.00000 29 4XZ -0.00004 0.00013 -0.35653 0.00226 -0.16576 30 4YZ -0.00001 -0.00001 0.05653 0.24865 0.21116 31 3 C 1S -0.01873 0.01479 0.00001 0.00001 0.00001 32 2S -0.41923 0.23291 0.00016 0.00017 0.00028 33 2PX -0.19159 -0.19248 -0.00005 0.00000 0.00004 34 2PY -0.20650 0.06705 0.00004 0.00004 0.00005 35 2PZ 0.00001 -0.00003 0.05542 0.08467 0.05070 36 3S 1.12482 -1.59584 -0.00089 -0.00079 -0.00156 37 3PX -0.53840 0.66807 -0.00004 -0.00016 -0.00056 38 3PY 0.93486 -1.56764 -0.00100 -0.00094 -0.00196 39 3PZ 0.00002 -0.00009 0.00232 0.06767 0.11478 40 4XX -0.03031 0.00052 0.00000 0.00002 0.00003 41 4YY 0.03032 0.02494 0.00002 0.00002 0.00000 42 4ZZ -0.03462 -0.00822 -0.00002 -0.00005 -0.00004 43 4XY -0.04135 -0.07366 -0.00003 0.00001 0.00001 44 4XZ -0.00002 -0.00006 0.25481 -0.11826 0.04533 45 4YZ -0.00004 0.00011 -0.20220 -0.35663 -0.07231 46 4 C 1S -0.00564 -0.02365 -0.00001 0.00000 0.00000 47 2S 0.01591 -0.58703 -0.00022 -0.00005 -0.00001 48 2PX 0.02268 0.19306 0.00004 -0.00003 -0.00011 49 2PY 0.11578 -0.19952 -0.00008 -0.00005 -0.00008 50 2PZ 0.00001 0.00000 -0.03086 0.07070 -0.12360 51 3S 1.17399 1.58355 0.00091 0.00039 0.00073 52 3PX -0.77502 -2.37800 -0.00090 -0.00027 -0.00031 53 3PY 0.27936 2.21955 0.00076 0.00020 0.00011 54 3PZ 0.00000 0.00007 -0.08021 -0.05632 -0.02201 55 4XX -0.03417 -0.00063 0.00001 0.00001 0.00006 56 4YY 0.09441 -0.04192 -0.00001 -0.00001 -0.00005 57 4ZZ -0.05726 0.02220 -0.00001 0.00000 -0.00001 58 4XY -0.02981 -0.07209 -0.00001 -0.00002 0.00000 59 4XZ 0.00004 -0.00001 -0.11462 0.42282 -0.15073 60 4YZ 0.00000 0.00000 -0.04097 -0.07575 0.54394 61 5 C 1S 0.02629 0.00747 0.00000 0.00000 -0.00001 62 2S 0.51578 0.15533 0.00005 -0.00008 -0.00021 63 2PX -0.18046 -0.13607 -0.00005 0.00001 0.00003 64 2PY -0.11710 0.17341 0.00008 0.00005 0.00009 65 2PZ 0.00000 -0.00001 0.02412 0.07374 -0.10469 66 3S -2.17954 -0.45636 -0.00012 0.00024 0.00069 67 3PX 2.83900 0.84579 0.00018 -0.00035 -0.00081 68 3PY 1.06807 0.43132 0.00011 -0.00018 -0.00037 69 3PZ 0.00009 0.00001 0.07343 -0.05191 -0.01839 70 4XX 0.00386 0.04826 0.00002 0.00000 0.00004 71 4YY 0.07517 -0.04355 -0.00001 -0.00001 0.00001 72 4ZZ -0.07115 0.00224 -0.00001 0.00000 -0.00007 73 4XY -0.01647 -0.07231 -0.00002 -0.00002 0.00001 74 4XZ 0.00004 -0.00005 0.05212 0.43275 -0.21872 75 4YZ 0.00000 0.00004 -0.07986 -0.03710 -0.50310 76 6 C 1S -0.00876 0.01885 0.00001 0.00001 0.00001 77 2S -0.15973 0.57426 0.00020 0.00016 0.00028 78 2PX 0.07258 0.10834 0.00002 -0.00003 -0.00007 79 2PY 0.04460 -0.23106 -0.00008 -0.00005 -0.00009 80 2PZ 0.00000 0.00003 -0.08064 0.07273 0.07159 81 3S 1.13807 -0.91212 -0.00023 -0.00060 -0.00115 82 3PX 0.23391 -0.36831 -0.00018 0.00018 0.00035 83 3PY -1.91134 2.42121 0.00105 0.00065 0.00113 84 3PZ -0.00005 0.00007 0.03266 0.06463 0.09550 85 4XX -0.03146 0.07216 0.00004 0.00002 0.00003 86 4YY 0.09329 -0.04790 -0.00001 -0.00001 0.00002 87 4ZZ -0.06300 -0.00666 -0.00003 0.00000 -0.00004 88 4XY -0.05254 -0.06339 -0.00001 -0.00001 0.00000 89 4XZ -0.00002 0.00012 -0.30532 -0.05659 0.03496 90 4YZ 0.00003 0.00004 -0.18357 0.34309 0.14105 91 7 H 1S 0.05198 -0.29676 -0.00019 -0.00015 -0.00033 92 2S 0.27812 -0.40969 -0.00028 -0.00028 -0.00060 93 8 H 1S 0.09800 0.62203 0.00020 0.00004 0.00001 94 2S 0.15309 1.06369 0.00035 0.00008 0.00003 95 9 H 1S -0.55840 -0.19260 -0.00004 0.00006 0.00014 96 2S -0.97689 -0.29822 -0.00006 0.00012 0.00025 97 10 H 1S 0.30745 -0.37822 -0.00019 -0.00011 -0.00022 98 2S 0.53327 -0.73212 -0.00035 -0.00020 -0.00035 99 11 O 1S -0.00770 0.00863 0.00000 0.00000 -0.00001 100 2S -0.13411 0.36763 0.00008 -0.00003 -0.00015 101 2PX 0.04515 0.04252 -0.00002 0.00002 0.00006 102 2PY -0.01831 -0.23869 -0.00007 0.00000 0.00008 103 2PZ 0.00005 -0.00005 0.01159 0.04515 -0.01389 104 3S 0.32650 -0.34457 0.00006 0.00014 0.00039 105 3PX -0.39735 0.42192 0.00028 -0.00002 -0.00026 106 3PY -0.08099 0.70201 0.00019 -0.00004 -0.00027 107 3PZ -0.00012 0.00010 0.10390 -0.02785 0.01461 108 4XX -0.02833 0.11015 0.00001 0.00002 -0.00002 109 4YY -0.07141 0.19075 0.00006 -0.00001 -0.00008 110 4ZZ -0.04257 -0.04140 -0.00002 -0.00003 -0.00003 111 4XY -0.05009 0.04604 0.00004 0.00002 -0.00003 112 4XZ -0.00001 0.00013 -0.19147 -0.18093 -0.03553 113 4YZ -0.00004 -0.00002 0.23989 0.02403 -0.10763 114 12 H 1S -0.04300 0.26527 0.00008 0.00002 -0.00007 115 2S -0.43026 0.29309 0.00020 -0.00004 -0.00024 116 13 C 1S -0.09612 0.00593 0.00000 -0.00001 -0.00004 117 2S -1.44849 0.03489 -0.00004 -0.00004 -0.00036 118 2PX -0.13811 -0.03151 0.00002 0.00004 0.00009 119 2PY -0.15987 0.09069 0.00006 0.00000 -0.00002 120 2PZ -0.00003 0.00006 -0.09664 0.05080 -0.01908 121 3S 4.30692 -0.34353 0.00045 0.00060 0.00249 122 3PX 0.88467 -0.11710 0.00013 0.00021 0.00074 123 3PY 0.50376 -0.12969 -0.00011 0.00007 0.00035 124 3PZ 0.00008 -0.00013 0.00380 -0.00735 0.08977 125 4XX -0.02854 0.06522 0.00002 0.00001 0.00001 126 4YY -0.02470 -0.00545 -0.00011 0.00002 -0.00002 127 4ZZ -0.10898 -0.04245 0.00008 -0.00004 -0.00004 128 4XY 0.06533 -0.06534 0.00002 0.00000 0.00006 129 4XZ 0.00002 -0.00008 0.19864 -0.08324 0.02134 130 4YZ 0.00004 -0.00011 0.31953 -0.05575 0.07423 131 14 H 1S -0.32622 -0.03257 -0.00007 -0.00003 -0.00014 132 2S -0.37272 -0.11703 -0.00014 -0.00003 -0.00009 133 15 H 1S -0.38810 0.02999 0.08584 -0.04876 -0.00617 134 2S -0.34821 0.00758 -0.06660 0.02426 -0.04033 135 16 H 1S -0.38814 0.03005 -0.08581 0.04870 0.00589 136 2S -0.34807 0.00738 0.06654 -0.02425 0.04019 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.50447 1.50824 1.73380 1.73549 1.75834 1 1 C 1S 0.01021 0.00001 -0.00004 0.00466 0.00817 2 2S 0.12889 0.00020 -0.00111 0.12302 0.32593 3 2PX -0.05589 -0.00007 0.00238 -0.18614 -0.07125 4 2PY 0.03564 0.00003 -0.00016 -0.00160 -0.18443 5 2PZ 0.00001 -0.00416 -0.00680 -0.00009 0.00000 6 3S -1.87627 -0.00250 0.03374 -2.67958 -0.14017 7 3PX 0.42014 0.00047 -0.03989 2.96375 -1.12065 8 3PY 2.14685 0.00289 0.01449 -1.00274 1.30545 9 3PZ 0.00034 -0.11510 -0.12344 -0.00154 0.00019 10 4XX 0.07177 0.00009 -0.00130 0.11144 0.15110 11 4YY -0.01576 -0.00002 0.00195 -0.17312 -0.32888 12 4ZZ -0.08558 -0.00011 0.00001 0.01620 0.27052 13 4XY -0.06747 -0.00009 -0.00117 0.07417 -0.17143 14 4XZ 0.00010 -0.01255 0.02167 0.00029 -0.00003 15 4YZ 0.00002 0.09861 0.03572 0.00044 -0.00011 16 2 C 1S -0.01395 -0.00002 0.00056 -0.04320 0.00313 17 2S -0.32305 -0.00043 0.00693 -0.52738 0.22106 18 2PX -0.42103 -0.00053 -0.00233 0.17012 -0.09983 19 2PY -0.33203 -0.00042 -0.00265 0.21991 0.24535 20 2PZ 0.00000 -0.00949 -0.03521 -0.00043 0.00004 21 3S 2.31947 0.00308 -0.04831 3.83085 0.89792 22 3PX 5.46883 0.00695 0.02250 -1.52416 2.33232 23 3PY 3.58061 0.00457 0.00805 -0.62148 -0.35037 24 3PZ 0.00006 0.13507 0.21592 0.00264 -0.00026 25 4XX 0.06748 0.00008 -0.00136 0.11807 0.17649 26 4YY -0.02942 -0.00004 0.00069 -0.07833 -0.36027 27 4ZZ -0.04900 -0.00005 0.00024 0.00041 0.27377 28 4XY 0.00007 -0.00001 0.00128 -0.09862 0.03605 29 4XZ 0.00000 0.08891 0.01408 0.00022 0.00002 30 4YZ -0.00030 0.09297 0.20704 0.00266 -0.00020 31 3 C 1S 0.02843 0.00004 -0.00042 0.03390 0.02008 32 2S 0.57368 0.00072 -0.00727 0.58348 0.34701 33 2PX 0.09158 0.00012 0.00088 -0.06051 0.08695 34 2PY 0.09163 0.00012 -0.00191 0.14600 0.00725 35 2PZ 0.00010 -0.10654 0.04067 0.00052 -0.00004 36 3S -3.27019 -0.00412 0.04131 -3.37728 -2.30116 37 3PX -1.08735 -0.00135 0.00367 -0.27168 0.21947 38 3PY -4.02458 -0.00505 0.02881 -2.32597 -1.15838 39 3PZ -0.00026 0.01378 -0.07636 -0.00105 0.00006 40 4XX 0.06981 0.00007 -0.00078 0.04818 -0.20853 41 4YY -0.00889 -0.00004 -0.00064 0.05185 0.04279 42 4ZZ -0.08373 -0.00007 0.00221 -0.15810 0.24014 43 4XY 0.03387 0.00002 0.00093 -0.07991 -0.12682 44 4XZ -0.00044 0.31969 0.04787 0.00059 -0.00009 45 4YZ -0.00037 0.38834 -0.10257 -0.00128 0.00012 46 4 C 1S -0.00695 -0.00001 0.00055 -0.04280 -0.00121 47 2S 0.00544 0.00001 0.00969 -0.74612 0.08262 48 2PX -0.22886 -0.00029 -0.00139 0.09718 -0.14404 49 2PY -0.18523 -0.00022 0.00056 -0.04986 -0.09664 50 2PZ 0.00016 -0.09606 -0.00468 -0.00006 0.00000 51 3S 1.37374 0.00173 -0.05753 4.51266 0.71003 52 3PX -0.52765 -0.00062 0.03440 -2.68973 -0.41599 53 3PY 0.17128 0.00021 -0.02644 2.08868 0.60549 54 3PZ 0.00004 -0.01574 0.00375 0.00006 0.00000 55 4XX 0.10420 0.00015 -0.00016 0.00018 -0.19873 56 4YY -0.03017 -0.00004 -0.00092 0.07111 0.00407 57 4ZZ -0.07693 -0.00011 0.00110 -0.06816 0.27825 58 4XY 0.02197 0.00004 0.00004 -0.00665 -0.08560 59 4XZ 0.00049 -0.37920 0.04599 0.00060 -0.00005 60 4YZ -0.00022 -0.01138 0.05123 0.00067 -0.00005 61 5 C 1S -0.02031 -0.00003 -0.00035 0.02768 0.00955 62 2S -0.45627 -0.00058 -0.00669 0.52801 0.22826 63 2PX 0.07407 0.00010 0.00181 -0.14481 -0.09155 64 2PY 0.16392 0.00020 -0.00171 0.13769 0.08671 65 2PZ -0.00010 0.11353 -0.03197 -0.00041 0.00003 66 3S 1.54828 0.00190 0.04290 -3.38752 -1.16935 67 3PX -1.82626 -0.00230 -0.03285 2.54883 0.28252 68 3PY -0.79347 -0.00098 -0.01630 1.26138 -0.08599 69 3PZ -0.00009 0.01981 0.03369 0.00054 -0.00003 70 4XX 0.07057 0.00007 -0.00059 0.03410 -0.17777 71 4YY -0.04478 -0.00006 -0.00087 0.06522 -0.04103 72 4ZZ -0.05460 -0.00005 0.00223 -0.15555 0.28599 73 4XY -0.01048 -0.00003 -0.00004 0.00941 0.12115 74 4XZ -0.00049 0.41229 -0.04150 -0.00053 0.00004 75 4YZ 0.00028 -0.02728 -0.02900 -0.00035 0.00002 76 6 C 1S 0.02703 0.00003 0.00022 -0.01701 0.00795 77 2S 0.59653 0.00074 0.00668 -0.50475 0.21468 78 2PX -0.14494 -0.00019 -0.00330 0.25428 0.01732 79 2PY -0.18596 -0.00023 -0.00156 0.11285 -0.08907 80 2PZ -0.00020 0.10446 0.04137 0.00054 -0.00003 81 3S -2.46289 -0.00307 -0.01879 1.50601 0.39359 82 3PX 0.72723 0.00093 0.00411 -0.32230 0.22566 83 3PY 2.32683 0.00283 0.00695 -0.56788 -0.42936 84 3PZ 0.00009 -0.03818 -0.05053 -0.00070 0.00002 85 4XX 0.04936 0.00007 -0.00051 0.03080 -0.12456 86 4YY 0.07424 0.00007 -0.00095 0.07221 -0.03712 87 4ZZ -0.10786 -0.00012 0.00144 -0.09585 0.24303 88 4XY -0.00271 0.00000 -0.00013 0.02166 0.19060 89 4XZ 0.00028 -0.22205 0.10204 0.00135 -0.00007 90 4YZ -0.00065 0.43234 0.04968 0.00067 -0.00004 91 7 H 1S -0.65150 -0.00081 0.00281 -0.22413 -0.09622 92 2S -1.22301 -0.00153 0.00720 -0.57333 -0.16005 93 8 H 1S -0.00548 -0.00002 -0.00400 0.31632 0.10332 94 2S 0.03551 0.00003 -0.01048 0.82508 0.21706 95 9 H 1S 0.30496 0.00038 0.00437 -0.33000 0.09471 96 2S 0.55884 0.00071 0.00983 -0.75347 0.06329 97 10 H 1S -0.45143 -0.00055 0.00118 -0.09343 0.02789 98 2S -0.72449 -0.00088 -0.00067 0.05861 0.12319 99 11 O 1S -0.01509 -0.00002 0.00114 -0.08498 0.03829 100 2S -0.25866 -0.00032 0.01676 -1.26481 0.32704 101 2PX 0.14335 0.00019 0.00054 -0.04091 -0.00543 102 2PY 0.16727 0.00022 -0.00246 0.19458 0.05398 103 2PZ 0.00006 -0.00858 -0.01527 -0.00017 0.00002 104 3S 0.56496 0.00066 -0.05952 4.46699 -1.52369 105 3PX -0.70911 -0.00096 -0.00938 0.69641 -0.24452 106 3PY -0.54764 -0.00070 0.01677 -1.27535 0.25220 107 3PZ -0.00020 0.02386 0.08186 0.00094 -0.00005 108 4XX -0.02352 -0.00002 0.00769 -0.60595 -0.10308 109 4YY -0.20041 -0.00027 0.00289 -0.21936 0.29518 110 4ZZ 0.00645 0.00002 0.00082 -0.03126 0.08426 111 4XY -0.09551 -0.00014 -0.00065 0.02849 -0.05507 112 4XZ -0.00007 0.04526 0.64696 0.00836 -0.00058 113 4YZ -0.00009 0.00682 0.69836 0.00904 -0.00057 114 12 H 1S -0.17709 -0.00023 0.00308 -0.22197 0.24991 115 2S -0.57766 -0.00077 0.00068 -0.06289 -0.07613 116 13 C 1S -0.08676 -0.00011 -0.00057 0.04181 -0.02152 117 2S -0.81512 -0.00106 -0.00670 0.48305 -0.37028 118 2PX 0.18691 0.00023 0.00132 -0.09959 -0.01011 119 2PY -0.07747 -0.00011 0.00109 -0.09078 -0.03557 120 2PZ -0.00002 0.00180 0.03010 0.00038 -0.00003 121 3S 5.36315 0.00683 0.03948 -2.87996 1.78365 122 3PX 1.53599 0.00194 0.01265 -0.93937 0.43232 123 3PY 0.87787 0.00113 -0.00010 0.06507 0.64005 124 3PZ 0.00008 0.00514 -0.10420 -0.00121 0.00021 125 4XX 0.01207 0.00001 0.00104 -0.08940 -0.07148 126 4YY 0.00571 0.00003 0.00018 -0.00938 -0.03016 127 4ZZ -0.11203 -0.00016 -0.00087 0.07196 0.09545 128 4XY 0.12339 0.00015 -0.00075 0.07694 0.22664 129 4XZ 0.00006 -0.04859 -0.08089 -0.00103 0.00011 130 4YZ 0.00006 -0.06499 -0.08674 -0.00111 0.00007 131 14 H 1S -0.27914 -0.00035 -0.00356 0.26820 -0.00977 132 2S -0.13663 -0.00017 -0.00375 0.29704 0.04483 133 15 H 1S -0.30734 -0.01041 -0.03813 0.11660 -0.10766 134 2S -0.18740 -0.01334 0.07549 0.13436 -0.13261 135 16 H 1S -0.30742 0.00962 0.03487 0.11760 -0.10768 136 2S -0.18730 0.01285 -0.07935 0.13243 -0.13247 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.79551 1.82845 1.85682 1.90009 1.91657 1 1 C 1S -0.02055 0.04138 0.00000 0.04440 -0.00918 2 2S -0.39026 0.49767 0.00010 0.52649 -0.14033 3 2PX -0.12139 0.02691 -0.00001 0.07616 -0.04643 4 2PY -0.16830 0.13269 0.00000 0.01376 0.09514 5 2PZ -0.00001 0.00001 -0.02899 0.00000 0.00000 6 3S 3.08030 -4.08914 -0.00046 -7.15917 1.78411 7 3PX 0.79294 -2.30729 -0.00007 -3.97498 2.83519 8 3PY 0.80557 -0.05674 -0.00033 3.60754 -3.21442 9 3PZ 0.00001 -0.00002 -0.64052 0.00011 -0.00010 10 4XX 0.27818 -0.20033 -0.00003 0.13588 -0.22210 11 4YY -0.15088 -0.01872 -0.00005 0.04002 0.00278 12 4ZZ -0.14754 0.24766 0.00009 -0.35022 0.30116 13 4XY 0.24100 0.19815 -0.00002 -0.20486 0.16494 14 4XZ 0.00002 0.00000 -0.01628 0.00000 0.00001 15 4YZ 0.00003 -0.00003 0.27638 0.00004 -0.00003 16 2 C 1S 0.00654 0.00389 -0.00001 -0.04689 0.03061 17 2S 0.19161 0.25519 -0.00010 -0.63980 0.23383 18 2PX -0.16067 -0.38214 0.00000 -0.19180 0.10325 19 2PY 0.18476 -0.19454 0.00003 -0.11663 -0.16552 20 2PZ 0.00001 -0.00002 0.01611 -0.00001 -0.00001 21 3S -1.38897 0.61543 0.00053 6.48570 -4.59990 22 3PX -0.30935 4.35095 0.00021 4.53007 -3.79382 23 3PY -0.60888 1.24112 -0.00042 3.24405 -0.17506 24 3PZ 0.00003 0.00010 0.89626 0.00024 -0.00011 25 4XX 0.03200 -0.35292 0.00003 -0.11795 -0.01111 26 4YY 0.00154 0.10914 -0.00004 0.10039 -0.02017 27 4ZZ -0.10821 0.31105 0.00003 0.06812 -0.00746 28 4XY -0.33566 -0.30995 -0.00002 -0.00720 -0.07872 29 4XZ -0.00002 -0.00003 -0.08278 -0.00001 0.00000 30 4YZ 0.00000 -0.00004 0.08200 0.00001 0.00003 31 3 C 1S -0.01686 0.03677 0.00001 0.03696 -0.03304 32 2S -0.43296 0.29020 0.00012 0.90222 -0.27269 33 2PX 0.23390 0.06041 0.00002 0.08057 0.13572 34 2PY -0.09545 0.02193 0.00000 0.17417 0.02004 35 2PZ 0.00000 0.00000 0.04827 0.00001 0.00000 36 3S 2.01213 -4.03606 -0.00085 -6.51255 4.93064 37 3PX 0.12404 -0.50888 0.00016 -1.24240 -0.59384 38 3PY 1.51336 -2.35557 -0.00035 -4.17892 2.58358 39 3PZ 0.00005 -0.00010 -0.38589 -0.00021 0.00012 40 4XX 0.11749 0.14376 -0.00004 -0.00848 -0.16127 41 4YY -0.01348 -0.33946 0.00004 -0.18843 0.18906 42 4ZZ -0.13975 0.16686 -0.00001 0.11804 0.06344 43 4XY -0.25002 -0.01480 -0.00002 -0.13283 -0.17655 44 4XZ 0.00002 -0.00002 0.30668 -0.00002 -0.00003 45 4YZ -0.00003 0.00000 -0.43004 -0.00001 0.00004 46 4 C 1S 0.01915 -0.01184 0.00000 -0.04259 0.02288 47 2S 0.14391 -0.37141 -0.00006 -0.65110 0.49611 48 2PX -0.05529 0.02168 0.00001 0.00650 -0.03250 49 2PY -0.14088 0.04790 0.00000 -0.02941 -0.03112 50 2PZ -0.00001 0.00000 -0.03338 0.00000 0.00000 51 3S -2.65565 3.53524 0.00062 6.62263 -3.28463 52 3PX 1.47360 -1.85129 -0.00034 -3.46826 2.09265 53 3PY -1.02196 1.17814 0.00036 2.21457 -1.53265 54 3PZ 0.00000 0.00001 0.06552 0.00001 -0.00002 55 4XX -0.15642 -0.03047 -0.00002 -0.15697 -0.10555 56 4YY 0.26196 -0.04796 0.00001 0.12321 0.18310 57 4ZZ -0.18462 0.13604 0.00003 0.10633 -0.06787 58 4XY 0.02457 0.14255 -0.00002 -0.09119 -0.34716 59 4XZ 0.00000 0.00000 -0.04594 -0.00001 0.00000 60 4YZ 0.00001 0.00000 -0.13487 0.00001 0.00001 61 5 C 1S -0.02586 0.03340 0.00001 0.04329 -0.02078 62 2S -0.56196 0.40491 0.00013 0.74249 -0.33789 63 2PX 0.04393 -0.06456 -0.00003 -0.04774 0.05339 64 2PY 0.13026 -0.01298 0.00002 0.10526 0.07443 65 2PZ 0.00001 0.00000 0.02249 0.00000 0.00000 66 3S 2.84040 -3.08473 -0.00062 -6.87336 4.35490 67 3PX -1.75204 1.82140 0.00042 4.20579 -1.95183 68 3PY -1.05743 0.94338 0.00024 1.10934 -0.49620 69 3PZ -0.00008 0.00007 -0.01843 0.00013 -0.00007 70 4XX -0.14880 -0.07890 0.00001 -0.02551 0.10219 71 4YY 0.27049 -0.00833 -0.00002 0.04705 -0.02399 72 4ZZ -0.13667 0.09008 0.00002 -0.08466 -0.00828 73 4XY 0.11329 -0.10605 0.00004 0.25336 0.35537 74 4XZ 0.00000 0.00000 -0.08502 0.00000 0.00002 75 4YZ 0.00001 0.00000 -0.13312 0.00002 0.00002 76 6 C 1S 0.02271 -0.01261 0.00000 -0.05659 0.01905 77 2S 0.18312 -0.32987 0.00000 -0.69485 0.57942 78 2PX 0.20693 -0.06168 0.00000 0.03358 0.12176 79 2PY -0.00789 -0.03543 -0.00001 0.05887 -0.16294 80 2PZ 0.00000 -0.00001 -0.04119 0.00000 0.00000 81 3S -2.95326 3.92403 0.00056 7.21548 -3.51432 82 3PX 0.40931 -0.86676 -0.00019 -0.09279 -0.82024 83 3PY 1.26969 -1.69336 -0.00016 -4.62645 2.96639 84 3PZ 0.00006 -0.00007 0.24809 -0.00017 0.00009 85 4XX 0.21700 0.03049 -0.00004 -0.09468 -0.07909 86 4YY -0.10714 -0.13359 0.00003 0.27239 -0.04230 87 4ZZ -0.20957 0.17708 0.00003 -0.06020 0.15643 88 4XY 0.24099 -0.05310 0.00003 0.22815 0.05051 89 4XZ 0.00000 0.00000 -0.29231 0.00002 0.00000 90 4YZ 0.00000 -0.00001 -0.17994 0.00002 -0.00001 91 7 H 1S 0.21046 0.13006 -0.00002 -0.12376 -0.01407 92 2S 0.31924 -0.58332 -0.00004 -0.98023 0.55074 93 8 H 1S -0.11762 0.27646 0.00004 0.25001 -0.47093 94 2S -0.44531 0.47802 0.00013 0.89039 -0.54960 95 9 H 1S 0.19981 -0.04521 -0.00007 -0.41845 -0.21317 96 2S 0.44911 -0.42984 -0.00011 -0.90667 0.41009 97 10 H 1S 0.02576 0.16732 -0.00003 0.08138 -0.22990 98 2S -0.25881 0.29429 0.00003 1.08667 -0.68189 99 11 O 1S 0.01218 -0.01055 -0.00001 0.04572 -0.05197 100 2S 0.39659 -0.04979 -0.00013 0.38659 -0.53224 101 2PX 0.17583 0.07914 -0.00002 -0.12326 0.01143 102 2PY -0.00089 -0.10045 0.00001 0.07821 -0.12300 103 2PZ 0.00000 0.00001 -0.08357 0.00000 -0.00001 104 3S -1.12956 0.14524 0.00041 -2.29563 2.78042 105 3PX -0.60491 0.14768 0.00015 -0.31213 0.73124 106 3PY 0.06602 0.11387 -0.00007 0.28928 -0.33230 107 3PZ 0.00001 -0.00002 0.20713 0.00002 0.00000 108 4XX 0.03985 -0.04927 -0.00001 0.41572 -0.00801 109 4YY 0.22845 -0.17624 -0.00005 -0.03006 -0.55070 110 4ZZ -0.05150 0.20647 -0.00001 -0.10493 0.21938 111 4XY 0.00582 0.01492 0.00002 -0.05908 0.06177 112 4XZ 0.00002 -0.00006 0.10513 0.00002 0.00000 113 4YZ 0.00001 -0.00005 -0.27153 0.00003 -0.00005 114 12 H 1S 0.00688 0.08327 0.00001 -0.05547 -0.07617 115 2S -0.06839 -0.19847 0.00000 0.02062 0.16882 116 13 C 1S -0.01758 -0.06807 0.00000 -0.00490 0.00839 117 2S 0.02692 -0.17197 0.00002 0.16908 -0.02990 118 2PX 0.07560 0.31360 -0.00001 0.18200 -0.06171 119 2PY -0.00295 0.11058 -0.00001 0.11398 -0.04860 120 2PZ 0.00000 0.00001 0.06657 0.00001 0.00000 121 3S 0.10599 3.38554 -0.00016 1.76795 -1.23946 122 3PX -0.04934 0.88506 -0.00009 0.68334 -0.32365 123 3PY 0.13946 0.43731 0.00011 -0.33821 -0.56661 124 3PZ -0.00005 0.00000 -0.60235 -0.00007 0.00000 125 4XX -0.13780 -0.34109 -0.00001 0.19743 0.14261 126 4YY 0.12109 0.13698 0.00018 -0.02294 0.08055 127 4ZZ 0.00412 0.20972 -0.00017 -0.17403 -0.18498 128 4XY -0.03484 -0.11174 0.00001 -0.32074 -0.26994 129 4XZ -0.00002 0.00002 -0.35883 -0.00006 -0.00002 130 4YZ -0.00002 -0.00001 -0.57635 0.00011 0.00018 131 14 H 1S -0.11111 -0.31200 0.00002 -0.12238 -0.08646 132 2S 0.05916 -0.07894 0.00000 -0.25118 -0.15755 133 15 H 1S -0.04148 -0.28778 0.07454 0.02249 0.06260 134 2S 0.00510 -0.05819 0.18693 0.02880 0.05323 135 16 H 1S -0.04150 -0.28781 -0.07451 0.02250 0.06264 136 2S 0.00507 -0.05819 -0.18692 0.02879 0.05326 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.91861 1.96452 1.98253 1.99134 2.08161 1 1 C 1S 0.01702 -0.00613 0.04072 0.00000 0.00884 2 2S 0.07992 -0.40292 0.68163 0.00005 0.63049 3 2PX -0.15548 -0.22610 -0.03294 0.00013 0.20222 4 2PY -0.04506 -0.00181 -0.17137 0.00004 -0.15657 5 2PZ -0.00001 -0.00005 -0.00004 -0.12380 0.00001 6 3S -1.67376 0.39131 -5.65113 0.00082 -2.48648 7 3PX 0.23939 4.69030 -2.54718 -0.00150 -0.94760 8 3PY 0.25305 2.09434 3.57231 -0.00136 2.03871 9 3PZ -0.00001 -0.00005 0.00001 -0.46599 0.00010 10 4XX -0.12506 0.20641 -0.12115 -0.00003 -0.00195 11 4YY 0.14271 -0.12818 0.01072 0.00003 -0.00088 12 4ZZ -0.01683 -0.06125 -0.01233 0.00002 0.04466 13 4XY 0.03990 0.16250 0.28044 -0.00012 0.24867 14 4XZ 0.00000 0.00000 0.00000 -0.04972 0.00002 15 4YZ 0.00002 0.00006 0.00002 -0.01493 0.00004 16 2 C 1S -0.00172 0.00834 -0.03364 0.00001 -0.01333 17 2S -0.67518 0.47725 -0.41480 -0.00003 -0.43861 18 2PX -0.01867 0.18352 -0.01730 -0.00008 -0.14324 19 2PY -0.08731 -0.15877 -0.23441 0.00012 -0.00556 20 2PZ -0.00001 0.00001 -0.00001 -0.00569 0.00000 21 3S 1.71444 -1.04864 5.38067 -0.00081 2.60540 22 3PX -0.00344 -2.99927 3.80434 0.00054 1.60896 23 3PY 0.78332 3.70415 2.68581 -0.00180 1.20283 24 3PZ 0.00004 0.00015 0.00018 -0.05201 0.00009 25 4XX 0.19810 -0.22289 -0.02676 0.00008 0.21193 26 4YY -0.01057 0.05006 -0.00216 -0.00007 -0.22267 27 4ZZ -0.19065 0.21891 0.09091 -0.00004 -0.01015 28 4XY 0.14144 0.16679 0.05796 -0.00011 -0.23843 29 4XZ 0.00002 0.00010 0.00006 0.22576 -0.00002 30 4YZ 0.00003 0.00021 0.00013 0.51370 -0.00002 31 3 C 1S 0.00789 -0.01029 0.02534 0.00000 0.01644 32 2S 0.14913 0.05491 0.47807 -0.00017 0.09391 33 2PX -0.10927 -0.16949 0.10140 0.00002 0.09637 34 2PY 0.06137 0.16371 -0.07436 -0.00006 -0.10986 35 2PZ 0.00000 0.00002 0.00000 0.01826 0.00000 36 3S -0.50707 3.93125 -4.74071 -0.00048 -1.56797 37 3PX -0.02024 -1.68864 -0.94452 0.00077 -0.52578 38 3PY -0.67183 0.95481 -3.60899 0.00038 -0.99419 39 3PZ -0.00003 0.00000 -0.00015 0.14852 -0.00007 40 4XX 0.00379 -0.16491 -0.20655 0.00013 -0.20258 41 4YY -0.01725 -0.06270 0.39685 -0.00010 0.12498 42 4ZZ 0.02605 0.31001 -0.22077 -0.00007 0.00851 43 4XY -0.21423 0.12094 0.17957 -0.00009 -0.39528 44 4XZ -0.00001 0.00003 0.00002 0.03225 -0.00004 45 4YZ 0.00000 0.00001 0.00008 0.23131 -0.00002 46 4 C 1S 0.00158 0.02645 -0.03892 0.00000 -0.00486 47 2S -0.07363 0.45166 -0.68618 -0.00003 0.39110 48 2PX -0.19605 -0.14981 0.05889 0.00005 -0.26225 49 2PY -0.09987 -0.03090 -0.22375 0.00008 0.18576 50 2PZ -0.00001 -0.00001 -0.00001 0.00213 0.00000 51 3S 0.74720 -2.12113 5.67857 -0.00033 1.04206 52 3PX -0.39537 0.94398 -2.31928 0.00008 -0.47627 53 3PY 0.88628 -1.69722 1.89101 0.00022 0.15234 54 3PZ 0.00002 -0.00007 0.00000 -0.11936 0.00001 55 4XX -0.32342 0.02977 0.24585 -0.00005 -0.05576 56 4YY 0.15155 -0.14339 0.00525 0.00005 -0.05731 57 4ZZ 0.18057 0.10559 -0.16535 -0.00002 0.27172 58 4XY 0.27994 0.02649 -0.38782 0.00011 0.06798 59 4XZ 0.00000 0.00008 0.00005 0.25497 -0.00003 60 4YZ 0.00000 -0.00006 -0.00002 -0.09471 0.00000 61 5 C 1S 0.02400 -0.01591 0.02873 0.00000 0.01003 62 2S 0.08909 -0.27182 0.50083 -0.00002 -0.08756 63 2PX -0.06884 0.01004 0.07158 -0.00001 0.21739 64 2PY 0.03581 -0.08975 -0.22898 0.00008 -0.08825 65 2PZ 0.00000 0.00000 0.00000 0.01523 0.00000 66 3S -1.69165 2.39649 -5.30830 0.00014 -1.53395 67 3PX 0.48724 -1.42789 2.66980 0.00001 0.71798 68 3PY 0.05482 -1.28378 1.39839 0.00020 0.32376 69 3PZ 0.00001 -0.00008 0.00010 -0.05245 0.00004 70 4XX -0.46645 -0.07075 -0.07200 0.00007 0.40163 71 4YY 0.20822 0.03109 0.06942 -0.00003 -0.34638 72 4ZZ 0.18809 0.10221 -0.06952 -0.00005 -0.11433 73 4XY -0.22098 -0.09258 0.02761 -0.00001 -0.20280 74 4XZ -0.00003 -0.00001 0.00001 0.09052 -0.00002 75 4YZ 0.00000 -0.00005 -0.00002 -0.10344 0.00001 76 6 C 1S -0.00355 0.02712 -0.02769 -0.00001 -0.01191 77 2S -0.04852 0.03610 -0.44580 0.00002 -0.50236 78 2PX -0.14430 0.18155 0.07386 -0.00010 0.01677 79 2PY -0.11762 0.13089 -0.08193 0.00000 0.22813 80 2PZ -0.00001 0.00000 -0.00001 -0.01496 0.00000 81 3S 0.81605 -4.54561 4.23847 0.00108 1.65744 82 3PX 0.26817 1.68162 0.01417 -0.00065 0.55198 83 3PY -0.78201 1.28610 -3.78465 0.00015 -1.69652 84 3PZ -0.00001 0.00018 -0.00006 0.30574 -0.00008 85 4XX 0.21819 0.14857 0.24885 -0.00011 -0.08077 86 4YY -0.39766 -0.07062 -0.40097 0.00017 0.18270 87 4ZZ 0.21379 -0.14965 0.16872 -0.00004 -0.15360 88 4XY -0.07658 0.02742 -0.03600 0.00000 -0.39173 89 4XZ -0.00001 -0.00011 -0.00007 -0.30517 0.00000 90 4YZ -0.00003 -0.00012 -0.00011 -0.38727 0.00005 91 7 H 1S -0.02721 -0.10153 -0.66221 0.00019 -0.11718 92 2S -0.14969 0.00966 -0.79584 0.00014 -0.22954 93 8 H 1S 0.42056 -0.12587 -0.25747 0.00012 0.14541 94 2S 0.17219 -0.44297 0.69430 0.00002 0.08461 95 9 H 1S 0.43272 0.25629 -0.13503 -0.00007 -0.17137 96 2S -0.13710 0.41226 -0.62783 -0.00003 -0.13427 97 10 H 1S 0.42761 0.06255 0.69875 -0.00019 0.05378 98 2S 0.13023 -0.19084 0.84706 -0.00007 0.43990 99 11 O 1S -0.01110 -0.03368 0.01575 0.00001 -0.00181 100 2S -0.16730 -0.41491 0.47401 0.00011 0.25746 101 2PX -0.06478 0.09012 0.15164 -0.00006 0.12137 102 2PY -0.05621 0.10468 -0.07791 -0.00001 -0.04220 103 2PZ -0.00001 -0.00003 -0.00002 -0.08872 0.00000 104 3S 0.59897 1.82607 -1.79374 -0.00053 -0.82925 105 3PX 0.29593 -0.22141 -0.55458 0.00017 -0.32146 106 3PY -0.06364 -0.91286 0.16702 0.00033 -0.00161 107 3PZ 0.00001 0.00002 0.00005 0.24308 -0.00002 108 4XX 0.06472 -0.39878 0.07160 0.00013 -0.02992 109 4YY -0.24743 0.28042 0.21524 -0.00008 0.18441 110 4ZZ 0.09251 -0.12228 -0.02454 0.00002 -0.07032 111 4XY 0.05337 0.03898 0.02061 -0.00004 0.04357 112 4XZ 0.00001 0.00020 0.00011 0.35121 -0.00002 113 4YZ -0.00003 -0.00003 -0.00003 -0.33703 0.00005 114 12 H 1S -0.04204 -0.22010 -0.04587 0.00010 -0.06165 115 2S 0.11225 0.01188 -0.11914 0.00003 0.01394 116 13 C 1S 0.01436 -0.03033 -0.01333 0.00001 -0.00401 117 2S -0.15048 -0.31403 0.00924 0.00012 -0.01658 118 2PX -0.11757 -0.06031 0.12992 0.00002 0.04822 119 2PY -0.05376 -0.02118 0.02603 0.00001 -0.01535 120 2PZ 0.00000 0.00003 0.00002 0.03807 0.00000 121 3S -0.08169 0.29226 1.77166 -0.00028 0.71614 122 3PX 0.11612 0.25355 0.56916 -0.00012 0.33859 123 3PY -0.15144 -0.63317 0.19748 0.00012 -0.11243 124 3PZ 0.00002 0.00013 0.00009 0.38059 -0.00003 125 4XX 0.29628 0.28471 0.01427 -0.00014 0.14333 126 4YY -0.07759 -0.16058 -0.04361 -0.00006 0.12814 127 4ZZ -0.21632 -0.13869 -0.00022 0.00021 -0.28086 128 4XY -0.02260 -0.56791 0.06262 0.00026 -0.09832 129 4XZ -0.00003 -0.00019 -0.00004 -0.09036 -0.00008 130 4YZ 0.00008 0.00024 0.00009 0.46893 0.00013 131 14 H 1S 0.05402 -0.01370 0.00401 -0.00003 -0.15790 132 2S -0.06344 -0.32946 -0.07703 0.00013 -0.07807 133 15 H 1S 0.09863 -0.14692 -0.04710 -0.25070 0.09228 134 2S -0.02011 0.09779 -0.02819 -0.06110 -0.00310 135 16 H 1S 0.09867 -0.14665 -0.04697 0.25082 0.09234 136 2S -0.02009 0.09789 -0.02817 0.06103 -0.00312 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.10603 2.14851 2.17605 2.24370 2.28402 1 1 C 1S -0.00569 0.00000 -0.04512 0.00000 0.00005 2 2S -0.09795 0.00001 -0.66060 -0.00004 0.00024 3 2PX -0.06682 0.00004 -0.09059 0.00000 -0.00246 4 2PY 0.01606 -0.00001 0.16878 0.00002 0.00004 5 2PZ 0.00000 0.01297 0.00000 -0.00626 -0.05422 6 3S -0.27502 0.00021 2.55243 0.00018 -0.00219 7 3PX 0.59520 -0.00026 1.03009 0.00017 -0.02880 8 3PY 0.25716 -0.00026 -1.39215 0.00000 -0.02558 9 3PZ 0.00002 0.15261 -0.00002 -0.20140 -0.17869 10 4XX 0.30687 -0.00002 0.01546 -0.00001 0.00034 11 4YY -0.19997 -0.00004 0.36355 0.00003 -0.00070 12 4ZZ -0.13307 0.00009 -0.39832 -0.00001 -0.00027 13 4XY 0.04450 -0.00005 0.23998 0.00001 0.00094 14 4XZ 0.00001 0.19762 0.00004 0.10695 0.02877 15 4YZ 0.00000 0.26263 0.00007 -0.01511 -0.45766 16 2 C 1S -0.02856 0.00001 -0.01364 0.00000 0.00026 17 2S -0.10439 0.00010 -0.24466 -0.00001 0.00216 18 2PX 0.03065 -0.00002 -0.14672 -0.00001 0.00267 19 2PY -0.02144 0.00002 -0.14389 0.00000 -0.00035 20 2PZ -0.00001 0.07382 0.00000 0.00681 -0.08378 21 3S 0.60286 -0.00060 -0.37368 -0.00006 -0.01575 22 3PX -0.38634 -0.00010 0.69565 0.00004 0.01403 23 3PY 0.32545 -0.00018 -1.57886 0.00000 -0.02345 24 3PZ 0.00001 -0.06959 -0.00010 0.14724 0.16074 25 4XX 0.17499 0.00000 -0.01415 -0.00001 0.00070 26 4YY 0.08579 -0.00004 0.23899 0.00002 -0.00110 27 4ZZ -0.22343 0.00003 -0.33180 -0.00003 0.00113 28 4XY -0.27062 -0.00003 -0.03535 0.00001 -0.00125 29 4XZ -0.00005 0.35375 0.00011 -0.08189 0.45188 30 4YZ 0.00002 0.07285 0.00007 0.02290 -0.18756 31 3 C 1S -0.01458 -0.00001 0.01245 0.00000 0.00037 32 2S -0.47366 -0.00015 0.23358 0.00000 0.00144 33 2PX 0.02585 -0.00004 0.33745 0.00001 0.00063 34 2PY -0.28288 -0.00004 0.10772 0.00001 -0.00059 35 2PZ -0.00001 -0.03413 0.00001 0.01094 -0.08494 36 3S 1.02100 0.00036 -0.65782 0.00005 -0.01784 37 3PX 0.31945 0.00005 0.75564 0.00004 0.00938 38 3PY 0.48091 0.00029 -0.17311 0.00004 -0.00468 39 3PZ 0.00005 -0.14619 0.00002 -0.26125 -0.27084 40 4XX -0.00447 0.00007 -0.00947 0.00005 -0.00297 41 4YY 0.22720 0.00003 -0.05518 -0.00002 0.00000 42 4ZZ -0.32280 -0.00011 0.14688 -0.00003 0.00329 43 4XY 0.16450 0.00003 -0.03751 0.00002 0.00154 44 4XZ -0.00001 -0.08278 0.00002 -0.25884 -0.17454 45 4YZ 0.00007 -0.36035 -0.00005 -0.25892 -0.44733 46 4 C 1S 0.00983 -0.00001 0.03748 0.00000 0.00017 47 2S 0.15155 -0.00007 0.44030 0.00001 0.00092 48 2PX 0.04648 0.00005 -0.03863 0.00002 -0.00127 49 2PY 0.14440 0.00000 0.15306 0.00002 -0.00143 50 2PZ 0.00001 0.01951 0.00000 0.05216 0.00902 51 3S -0.27102 -0.00006 -1.16733 -0.00010 -0.00158 52 3PX 0.18247 0.00003 0.73990 0.00005 0.00061 53 3PY 0.00826 0.00001 -0.20793 -0.00005 0.00066 54 3PZ 0.00000 0.04504 -0.00002 0.45286 0.16188 55 4XX 0.26795 0.00006 -0.25708 0.00000 0.00101 56 4YY -0.39399 0.00003 -0.13743 -0.00003 -0.00285 57 4ZZ 0.15549 -0.00011 0.47790 0.00003 0.00217 58 4XY 0.03913 0.00006 -0.27765 -0.00001 -0.00017 59 4XZ 0.00002 -0.23827 -0.00002 -0.41456 -0.47305 60 4YZ -0.00001 -0.11433 -0.00007 0.57913 -0.23167 61 5 C 1S 0.02375 0.00000 0.02307 0.00000 -0.00024 62 2S 0.70270 0.00001 0.17782 0.00000 0.00063 63 2PX -0.32612 -0.00004 0.02245 0.00000 -0.00021 64 2PY -0.15050 0.00004 -0.16766 0.00001 -0.00199 65 2PZ -0.00001 0.02424 0.00000 -0.05189 0.04700 66 3S -1.01631 0.00015 0.33353 0.00008 0.00188 67 3PX 0.58379 -0.00009 -0.00616 -0.00003 0.00103 68 3PY 0.36556 0.00003 -0.03488 -0.00002 0.00408 69 3PZ 0.00002 0.20703 0.00004 -0.44588 -0.03147 70 4XX -0.15240 0.00000 -0.01440 -0.00002 0.00034 71 4YY -0.21639 0.00001 -0.25121 -0.00005 0.00214 72 4ZZ 0.49518 0.00000 0.33097 0.00008 -0.00261 73 4XY -0.15317 0.00000 0.23204 0.00001 -0.00154 74 4XZ -0.00001 -0.43437 -0.00007 0.51294 0.04003 75 4YZ -0.00002 0.09912 -0.00004 0.47210 -0.14819 76 6 C 1S 0.01151 0.00000 -0.00017 0.00000 -0.00051 77 2S -0.05417 0.00008 0.13520 0.00005 -0.00600 78 2PX 0.10855 -0.00004 0.32543 0.00003 -0.00150 79 2PY 0.07295 -0.00002 -0.09010 -0.00002 0.00147 80 2PZ 0.00000 -0.05515 0.00000 -0.01968 0.04349 81 3S 0.00109 -0.00004 -0.95762 -0.00025 0.03538 82 3PX 0.06317 -0.00013 0.12060 0.00006 -0.01944 83 3PY -0.10287 0.00018 0.75648 0.00013 -0.00792 84 3PZ 0.00000 -0.27142 -0.00001 0.27679 0.07972 85 4XX -0.14214 -0.00006 0.10382 -0.00002 0.00322 86 4YY 0.01148 -0.00002 -0.04366 0.00001 0.00078 87 4ZZ 0.12032 0.00009 -0.07914 0.00001 -0.00467 88 4XY 0.29658 0.00003 -0.08497 0.00000 0.00291 89 4XZ 0.00001 -0.04998 -0.00001 0.15308 -0.15777 90 4YZ -0.00001 0.47611 0.00006 -0.30766 -0.01532 91 7 H 1S -0.19519 0.00002 0.08561 0.00003 0.00041 92 2S 0.14736 0.00006 -0.02768 0.00000 -0.00046 93 8 H 1S 0.00685 0.00000 -0.03717 -0.00001 0.00035 94 2S -0.03546 0.00000 -0.19023 -0.00002 -0.00023 95 9 H 1S 0.18631 0.00001 -0.07792 -0.00001 -0.00026 96 2S -0.21688 0.00001 -0.03431 0.00001 -0.00043 97 10 H 1S -0.05027 -0.00003 -0.01983 0.00000 -0.00165 98 2S 0.02777 -0.00005 -0.17373 -0.00003 0.00139 99 11 O 1S 0.00063 0.00000 -0.02017 0.00000 0.00012 100 2S -0.07156 0.00001 -0.32417 -0.00003 0.00348 101 2PX -0.05260 -0.00001 0.02952 0.00001 0.00003 102 2PY 0.02100 0.00000 0.02203 0.00001 -0.00132 103 2PZ 0.00000 0.02807 0.00001 -0.01676 -0.04316 104 3S 0.20726 -0.00008 1.13533 0.00011 -0.00905 105 3PX 0.14578 0.00002 -0.09242 -0.00003 0.00334 106 3PY -0.08270 0.00005 -0.27715 -0.00006 0.00792 107 3PZ 0.00001 -0.08032 -0.00007 0.08183 0.18317 108 4XX 0.13376 0.00009 -0.07716 -0.00001 0.00225 109 4YY -0.21787 -0.00002 0.08340 0.00004 -0.00474 110 4ZZ 0.06314 -0.00005 -0.14914 -0.00004 0.00357 111 4XY 0.02213 0.00004 0.12966 0.00003 -0.00051 112 4XZ -0.00002 -0.11452 0.00009 0.10364 0.34828 113 4YZ -0.00002 0.00251 0.00006 -0.11647 -0.19440 114 12 H 1S -0.00385 -0.00003 -0.24316 -0.00005 0.00331 115 2S 0.14496 0.00002 -0.16384 0.00000 -0.00039 116 13 C 1S 0.00318 0.00000 -0.00464 0.00000 -0.00001 117 2S 0.06592 0.00002 -0.00336 -0.00002 0.00028 118 2PX 0.00422 0.00001 -0.02435 0.00000 0.00057 119 2PY -0.04635 0.00000 0.02295 0.00000 0.00072 120 2PZ -0.00001 0.07993 0.00000 0.03231 -0.03357 121 3S -0.35200 0.00001 0.06560 0.00009 0.00397 122 3PX -0.02811 0.00002 -0.18418 0.00004 0.00136 123 3PY -0.34918 -0.00011 0.69634 0.00001 0.00463 124 3PZ -0.00007 0.41544 0.00017 0.06460 -0.11130 125 4XX -0.05088 -0.00006 -0.19698 -0.00002 0.00163 126 4YY 0.30223 -0.00016 -0.19648 -0.00006 -0.00193 127 4ZZ -0.25686 0.00021 0.36940 0.00007 0.00041 128 4XY -0.17934 0.00011 0.26119 0.00008 0.00282 129 4XZ -0.00002 -0.43134 0.00007 -0.32576 0.53430 130 4YZ 0.00013 0.47688 -0.00011 0.09320 -0.04152 131 14 H 1S -0.26556 -0.00001 0.24730 0.00001 0.00140 132 2S 0.00443 -0.00002 0.22524 -0.00001 0.00093 133 15 H 1S 0.12591 -0.40849 -0.15029 -0.18340 0.25325 134 2S 0.01906 -0.02016 -0.03053 0.04080 -0.06170 135 16 H 1S 0.12589 0.40848 -0.15026 0.18338 -0.25346 136 2S 0.01904 0.02016 -0.03044 -0.04080 0.06102 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.28518 2.29621 2.32359 2.33318 2.33785 1 1 C 1S 0.00602 0.03592 0.00004 0.02135 0.00002 2 2S 0.03434 0.46367 0.00059 0.29989 0.00026 3 2PX -0.28096 -0.09831 0.00013 0.09373 0.00003 4 2PY 0.01312 0.21056 0.00005 0.01296 0.00000 5 2PZ 0.00049 -0.00003 0.08539 -0.00010 -0.04946 6 3S -0.30136 -3.21696 -0.00355 -1.78181 -0.00156 7 3PX -3.19108 -0.28734 -0.00027 -0.00260 0.00009 8 3PY -2.75272 3.24819 0.00295 1.53687 0.00134 9 3PZ 0.00144 0.00006 0.05397 0.00007 -0.06020 10 4XX 0.02949 -0.05411 0.00011 0.07550 0.00002 11 4YY -0.08074 -0.16908 -0.00032 -0.17627 -0.00017 12 4ZZ -0.01850 0.14309 0.00023 0.11866 0.00017 13 4XY 0.11147 0.19655 0.00038 0.21774 0.00016 14 4XZ -0.00023 -0.00007 0.16287 -0.00064 0.56946 15 4YZ 0.00412 -0.00027 0.02768 -0.00016 0.25493 16 2 C 1S 0.02825 -0.01441 0.00002 0.01194 0.00001 17 2S 0.21728 -0.55516 -0.00011 -0.01157 -0.00005 18 2PX 0.30867 0.21111 -0.00008 -0.07999 -0.00001 19 2PY -0.03265 0.13961 0.00014 0.07299 0.00008 20 2PZ 0.00076 -0.00005 0.07972 -0.00012 0.02129 21 3S -1.62535 3.32305 0.00015 -0.24899 0.00024 22 3PX 1.69614 2.93729 0.00167 0.58646 0.00078 23 3PY -2.55292 2.89364 0.00405 2.25272 0.00170 24 3PZ -0.00154 0.00021 0.01126 -0.00007 0.13604 25 4XX 0.06947 -0.16648 -0.00009 -0.03659 -0.00005 26 4YY -0.11070 0.32046 0.00005 -0.00839 -0.00003 27 4ZZ 0.12352 -0.10175 -0.00003 -0.00056 0.00007 28 4XY -0.13810 -0.05517 -0.00014 -0.05793 -0.00006 29 4XZ -0.00409 0.00013 0.38735 -0.00084 0.19478 30 4YZ 0.00168 -0.00004 -0.37912 0.00042 0.33417 31 3 C 1S 0.04255 0.01671 -0.00003 -0.02207 -0.00001 32 2S 0.17900 0.22025 -0.00054 -0.35689 -0.00017 33 2PX 0.07220 0.02756 -0.00011 -0.07262 -0.00007 34 2PY -0.06314 -0.01701 -0.00018 -0.09888 -0.00007 35 2PZ 0.00076 -0.00004 -0.03839 0.00005 0.05478 36 3S -2.11024 -2.26640 0.00037 0.57803 -0.00009 37 3PX 1.08070 -0.33901 -0.00261 -1.63572 -0.00105 38 3PY -0.58287 -1.48092 -0.00054 -0.13502 -0.00035 39 3PZ 0.00244 -0.00018 -0.03778 0.00008 -0.00626 40 4XX -0.31307 0.33941 0.00026 0.13938 0.00008 41 4YY -0.03726 -0.55365 -0.00001 0.05577 -0.00002 42 4ZZ 0.38285 0.11229 -0.00037 -0.25448 -0.00011 43 4XY 0.17982 0.10617 -0.00032 -0.20243 -0.00012 44 4XZ 0.00154 -0.00022 0.59977 -0.00105 0.26496 45 4YZ 0.00401 -0.00019 -0.16774 0.00040 -0.02993 46 4 C 1S 0.01968 -0.00721 -0.00004 -0.02403 -0.00002 47 2S 0.09215 -0.19989 -0.00009 -0.02958 -0.00005 48 2PX -0.13126 0.14218 0.00001 -0.01160 -0.00001 49 2PY -0.15632 0.10541 0.00026 0.14754 0.00008 50 2PZ -0.00009 0.00003 -0.09570 0.00014 0.01012 51 3S -0.15169 1.59837 0.00264 1.44543 0.00117 52 3PX 0.04499 -0.93926 -0.00123 -0.64669 -0.00058 53 3PY 0.08896 0.23714 -0.00028 -0.22257 -0.00010 54 3PZ -0.00144 0.00006 -0.05534 0.00002 0.01520 55 4XX 0.11392 0.12802 0.00024 0.12485 0.00010 56 4YY -0.32162 -0.06791 0.00006 0.06322 0.00000 57 4ZZ 0.24356 -0.06155 -0.00029 -0.18327 -0.00010 58 4XY -0.02462 0.02905 0.00034 0.21064 0.00015 59 4XZ 0.00424 -0.00027 0.17847 -0.00031 0.26270 60 4YZ 0.00208 -0.00018 -0.00971 -0.00015 0.39816 61 5 C 1S -0.02583 0.01658 0.00002 0.01336 0.00001 62 2S 0.07046 0.12051 0.00028 0.14510 0.00010 63 2PX -0.02253 -0.00680 -0.00018 -0.10553 -0.00008 64 2PY -0.22062 0.03400 0.00024 0.15216 0.00012 65 2PZ -0.00043 0.00004 -0.06480 0.00012 -0.04756 66 3S 0.18550 -1.40164 -0.00136 -0.66457 -0.00053 67 3PX 0.12682 0.81636 0.00096 0.47755 0.00036 68 3PY 0.44740 0.00440 0.00026 0.13315 0.00008 69 3PZ 0.00030 0.00004 -0.08375 0.00015 -0.00267 70 4XX 0.04230 0.13794 0.00022 0.12766 0.00011 71 4YY 0.23413 -0.14309 -0.00033 -0.20839 -0.00015 72 4ZZ -0.28590 0.08419 0.00018 0.11777 0.00008 73 4XY -0.15258 0.28628 -0.00001 -0.03602 -0.00002 74 4XZ -0.00037 -0.00005 0.35164 -0.00048 -0.13073 75 4YZ 0.00139 -0.00005 -0.42817 0.00049 0.34377 76 6 C 1S -0.05617 0.01391 0.00003 0.01678 0.00001 77 2S -0.65131 0.08213 -0.00004 -0.02106 0.00000 78 2PX -0.15993 0.14828 0.00011 0.06263 0.00004 79 2PY 0.15425 -0.08987 0.00008 0.05503 0.00004 80 2PZ -0.00040 0.00002 0.03620 0.00000 -0.08871 81 3S 3.89776 0.33406 0.00042 0.08131 -0.00001 82 3PX -2.13564 0.65167 0.00046 0.28715 0.00025 83 3PY -0.87981 -0.89875 -0.00081 -0.36512 -0.00029 84 3PZ -0.00078 0.00000 0.07290 -0.00006 -0.11590 85 4XX 0.35755 -0.05672 -0.00044 -0.25593 -0.00018 86 4YY 0.08291 0.00192 0.00018 0.10396 0.00005 87 4ZZ -0.51145 0.13931 0.00029 0.16023 0.00014 88 4XY 0.32673 0.11968 0.00022 0.11982 0.00010 89 4XZ 0.00143 -0.00022 0.60304 -0.00109 0.22196 90 4YZ 0.00019 0.00002 -0.19916 0.00013 0.27704 91 7 H 1S 0.06810 0.28138 -0.00017 -0.14363 -0.00006 92 2S -0.07048 -0.48362 -0.00026 -0.09934 -0.00014 93 8 H 1S 0.03817 0.00537 0.00003 0.01682 0.00003 94 2S -0.01875 0.17512 0.00010 0.03796 0.00006 95 9 H 1S -0.03858 -0.19902 -0.00013 -0.05785 -0.00005 96 2S -0.04589 -0.07778 -0.00019 -0.09960 -0.00006 97 10 H 1S -0.17921 0.09812 -0.00005 -0.03705 -0.00002 98 2S 0.15375 0.20315 0.00020 0.09634 0.00009 99 11 O 1S 0.01331 0.00448 -0.00001 -0.00703 -0.00001 100 2S 0.38894 0.37842 0.00032 0.15588 0.00006 101 2PX 0.01055 0.15236 0.00017 0.08997 0.00009 102 2PY -0.14499 -0.02595 -0.00013 -0.07508 -0.00005 103 2PZ 0.00038 -0.00002 0.00473 0.00003 -0.03328 104 3S -1.01481 -1.11754 -0.00067 -0.27559 -0.00003 105 3PX 0.34037 -0.59008 -0.00052 -0.25132 -0.00028 106 3PY 0.86450 -0.06119 0.00002 0.00853 -0.00012 107 3PZ -0.00157 0.00007 -0.01317 -0.00013 0.13020 108 4XX 0.23999 -0.29381 0.00018 0.11381 0.00011 109 4YY -0.50994 0.26130 -0.00012 -0.09613 -0.00001 110 4ZZ 0.39040 0.13896 0.00001 0.00364 -0.00011 111 4XY -0.04024 0.04665 0.00000 -0.02841 0.00006 112 4XZ -0.00323 0.00014 -0.00650 -0.00012 0.13871 113 4YZ 0.00163 -0.00005 -0.02895 0.00030 -0.30722 114 12 H 1S 0.35337 0.05706 -0.00010 -0.04186 -0.00016 115 2S -0.04732 -0.09370 -0.00032 -0.19853 -0.00016 116 13 C 1S -0.00320 -0.05184 -0.00005 -0.02486 -0.00002 117 2S 0.01120 -0.40528 -0.00033 -0.15211 -0.00017 118 2PX 0.06905 0.13890 0.00016 0.07744 0.00007 119 2PY 0.07869 0.00678 0.00010 0.05782 0.00004 120 2PZ 0.00031 -0.00003 0.02832 0.00001 -0.05142 121 3S 0.55219 2.64301 0.00274 1.33028 0.00123 122 3PX 0.21275 1.33764 0.00090 0.37496 0.00042 123 3PY 0.52899 0.26927 0.00067 0.39548 0.00036 124 3PZ 0.00107 -0.00003 0.14955 -0.00005 -0.14484 125 4XX 0.19513 0.54795 0.00086 0.47232 0.00040 126 4YY -0.19705 0.03149 -0.00161 -0.97805 -0.00052 127 4ZZ 0.01296 -0.61375 0.00071 0.48504 0.00011 128 4XY 0.35117 0.39480 -0.00007 -0.12520 -0.00009 129 4XZ -0.00485 0.00023 -0.14122 -0.00016 0.51450 130 4YZ 0.00034 0.00007 0.21481 -0.00055 -0.17418 131 14 H 1S 0.13620 -0.17158 0.00096 0.63258 0.00036 132 2S 0.11186 -0.00193 -0.00039 -0.24343 -0.00014 133 15 H 1S -0.00186 0.11668 -0.15050 -0.36903 0.29971 134 2S -0.04112 -0.05404 -0.00539 0.04746 -0.08549 135 16 H 1S 0.00279 0.11645 0.14938 -0.36911 -0.30014 136 2S -0.04227 -0.05394 0.00550 0.04739 0.08553 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.44289 2.53591 2.55727 2.61246 2.66503 1 1 C 1S -0.00750 0.00000 -0.06201 0.02375 0.00000 2 2S -0.26275 -0.00004 -0.63090 -0.00783 0.00003 3 2PX -0.03883 0.00001 0.26809 0.09989 0.00001 4 2PY -0.23084 -0.00002 -0.16831 0.11762 0.00003 5 2PZ -0.00002 -0.00899 0.00000 0.00000 0.00324 6 3S 1.74612 0.00028 3.17237 -0.15805 -0.00041 7 3PX 0.82738 0.00012 1.26736 1.51591 -0.00014 8 3PY -2.06515 -0.00021 -1.85757 1.64771 0.00025 9 3PZ -0.00004 -0.03781 -0.00009 0.00011 0.01250 10 4XX -0.10686 0.00000 0.36124 0.16060 0.00001 11 4YY 0.18407 0.00008 0.05755 -0.31929 -0.00009 12 4ZZ 0.11991 -0.00006 -0.39873 0.20763 0.00006 13 4XY 0.24796 0.00000 -0.00269 0.01399 -0.00006 14 4XZ -0.00011 0.61835 0.00001 0.00002 0.28929 15 4YZ -0.00003 -0.53389 0.00002 -0.00002 0.47096 16 2 C 1S 0.04880 0.00001 0.01360 -0.08860 0.00000 17 2S 0.27043 0.00003 0.03843 -0.17558 -0.00003 18 2PX 0.06516 0.00000 0.11682 -0.00850 0.00000 19 2PY -0.01075 -0.00001 -0.08794 0.00633 0.00003 20 2PZ -0.00002 -0.04391 0.00000 0.00000 -0.00290 21 3S -2.13886 -0.00025 -1.18672 2.75727 0.00030 22 3PX 0.24349 -0.00012 -0.02495 0.18055 0.00017 23 3PY -1.97784 -0.00019 -1.64306 1.15345 0.00026 24 3PZ -0.00011 -0.07583 -0.00005 0.00003 0.01772 25 4XX 0.01345 0.00002 0.15119 0.32133 -0.00004 26 4YY -0.35978 -0.00002 -0.18475 0.23193 0.00003 27 4ZZ 0.35707 0.00000 0.04047 -0.61720 0.00001 28 4XY -0.11367 0.00002 -0.36485 0.02637 -0.00002 29 4XZ 0.00000 -0.48302 0.00001 0.00000 -0.18076 30 4YZ -0.00002 -0.25933 -0.00003 0.00006 0.51622 31 3 C 1S 0.02388 0.00000 0.06574 0.01858 0.00000 32 2S 0.06208 0.00000 0.21415 -0.00854 0.00003 33 2PX -0.16540 -0.00002 -0.04796 0.22144 0.00002 34 2PY -0.03584 0.00000 -0.09917 -0.06118 0.00001 35 2PZ -0.00002 0.02325 0.00000 0.00000 -0.00443 36 3S -0.82362 0.00002 -2.16024 0.18557 -0.00021 37 3PX 0.65945 0.00004 -0.02201 0.04637 -0.00014 38 3PY -0.04835 0.00004 -0.71476 -0.15038 -0.00017 39 3PZ 0.00000 0.10168 -0.00003 0.00000 -0.01285 40 4XX -0.10107 0.00000 -0.17820 -0.08817 0.00003 41 4YY -0.07437 -0.00002 -0.37583 -0.08329 -0.00001 42 4ZZ 0.17405 0.00001 0.53972 0.16329 -0.00001 43 4XY -0.00235 -0.00001 -0.22658 0.23427 0.00000 44 4XZ -0.00013 -0.09972 0.00000 -0.00004 -0.54087 45 4YZ -0.00004 0.22516 -0.00006 0.00001 0.04226 46 4 C 1S -0.00934 0.00000 -0.04966 0.05738 -0.00001 47 2S -0.02770 -0.00001 -0.15968 0.23923 -0.00003 48 2PX -0.05703 0.00000 -0.14379 -0.08514 0.00000 49 2PY -0.05287 0.00001 -0.03186 -0.26297 0.00002 50 2PZ 0.00000 -0.01560 0.00000 -0.00001 0.00255 51 3S -0.12253 0.00006 1.63354 -2.76807 0.00044 52 3PX -0.02317 -0.00001 -0.70197 0.73522 -0.00014 53 3PY 0.10514 0.00005 0.29039 -1.44232 0.00014 54 3PZ 0.00001 -0.08888 -0.00001 -0.00004 0.00845 55 4XX 0.17150 0.00001 0.48259 0.00753 0.00001 56 4YY -0.05662 0.00003 -0.00189 -0.44336 0.00008 57 4ZZ -0.11657 -0.00003 -0.43599 0.42161 -0.00008 58 4XY 0.15725 0.00000 -0.20962 0.16084 -0.00004 59 4XZ -0.00010 0.04560 0.00004 -0.00002 -0.34172 60 4YZ -0.00011 -0.14949 0.00004 -0.00007 -0.43115 61 5 C 1S -0.00409 0.00000 -0.00338 -0.10605 0.00001 62 2S 0.01903 0.00001 -0.00087 -0.39671 0.00003 63 2PX -0.11303 0.00000 -0.07107 -0.18153 0.00001 64 2PY 0.09214 0.00001 0.08038 -0.02057 0.00001 65 2PZ 0.00001 0.02055 0.00000 0.00000 -0.00136 66 3S 0.90885 -0.00005 0.64291 4.49273 -0.00047 67 3PX -0.40257 0.00003 -0.47798 -2.15289 0.00019 68 3PY 0.19328 0.00004 0.52355 -1.12011 0.00011 69 3PZ 0.00000 0.09865 0.00000 -0.00008 -0.00977 70 4XX 0.03136 -0.00001 0.19439 0.45126 -0.00003 71 4YY 0.03212 -0.00001 -0.16354 0.35546 0.00000 72 4ZZ -0.00453 0.00002 -0.01093 -0.77954 0.00002 73 4XY -0.01630 0.00001 -0.23261 0.03559 -0.00006 74 4XZ 0.00004 -0.11560 -0.00001 0.00004 0.22575 75 4YZ -0.00009 -0.12109 0.00002 0.00002 -0.50119 76 6 C 1S 0.01027 0.00000 0.05641 0.07635 0.00000 77 2S 0.16964 0.00001 0.25031 0.37366 -0.00004 78 2PX 0.00711 0.00003 0.08020 -0.21332 -0.00002 79 2PY 0.01597 0.00000 0.08685 0.13299 0.00001 80 2PZ 0.00003 -0.03206 0.00000 0.00000 0.00242 81 3S -1.03787 -0.00008 -2.42434 -4.25114 0.00033 82 3PX -0.56872 0.00000 0.01207 0.41171 0.00005 83 3PY 1.09832 0.00008 1.49290 1.71991 -0.00024 84 3PZ 0.00004 -0.08970 0.00006 0.00006 0.00616 85 4XX -0.08097 -0.00001 -0.03368 -0.19412 -0.00001 86 4YY -0.02598 -0.00002 -0.47490 -0.36072 0.00002 87 4ZZ 0.05440 0.00003 0.45304 0.53540 -0.00001 88 4XY 0.15683 -0.00003 -0.18891 0.26448 -0.00004 89 4XZ -0.00002 0.13828 -0.00004 0.00002 0.54255 90 4YZ -0.00006 0.25488 -0.00004 -0.00003 -0.08068 91 7 H 1S 0.10666 0.00001 0.29033 -0.00345 -0.00001 92 2S -0.00754 0.00001 -0.23194 -0.10778 -0.00004 93 8 H 1S 0.04063 -0.00001 -0.28841 0.14381 -0.00004 94 2S 0.02862 0.00001 0.27292 -0.37090 0.00005 95 9 H 1S -0.01140 0.00000 0.00491 -0.21917 0.00004 96 2S 0.05047 -0.00002 0.03090 0.63685 -0.00006 97 10 H 1S -0.10658 0.00000 0.24159 0.19108 0.00000 98 2S -0.20997 -0.00002 -0.45642 -0.37861 0.00005 99 11 O 1S -0.04460 0.00000 0.01181 -0.00944 0.00000 100 2S -0.72098 -0.00005 -0.39905 -0.09366 0.00004 101 2PX 0.04326 0.00000 -0.15655 0.03838 -0.00001 102 2PY 0.04693 0.00000 0.05328 0.04675 0.00000 103 2PZ 0.00002 -0.02559 0.00000 0.00000 -0.00207 104 3S 2.33495 0.00015 0.94680 0.32602 -0.00016 105 3PX -0.18381 0.00001 0.69877 -0.26514 0.00003 106 3PY -0.76063 -0.00006 -0.12236 -0.40828 0.00006 107 3PZ -0.00020 0.23480 0.00004 -0.00005 -0.02061 108 4XX 0.60229 0.00002 0.10015 0.04971 -0.00004 109 4YY -0.06730 0.00004 -0.06575 0.05839 0.00000 110 4ZZ -0.72699 -0.00007 0.01717 -0.14889 0.00004 111 4XY 0.57670 0.00002 -0.35116 0.06051 -0.00005 112 4XZ 0.00026 0.47184 -0.00007 0.00005 -0.10501 113 4YZ 0.00026 -0.39212 -0.00004 0.00003 -0.04188 114 12 H 1S -1.14511 -0.00008 0.24584 -0.20611 0.00011 115 2S -0.03243 0.00004 0.12739 -0.00377 -0.00002 116 13 C 1S -0.01864 0.00000 -0.00601 0.02089 0.00000 117 2S -0.09789 0.00002 0.04852 -0.11981 0.00001 118 2PX 0.04211 0.00000 0.02382 -0.13498 0.00001 119 2PY 0.01446 0.00000 0.02839 -0.08780 0.00001 120 2PZ -0.00002 0.00355 0.00001 -0.00001 -0.01396 121 3S 0.37765 -0.00009 -0.18876 -0.22223 0.00010 122 3PX 0.13064 -0.00002 -0.08522 -0.15764 0.00004 123 3PY 0.47606 -0.00001 0.24352 -0.01184 0.00003 124 3PZ 0.00004 -0.00016 0.00000 0.00006 -0.04110 125 4XX 0.06241 -0.00001 0.09669 -0.16751 0.00004 126 4YY 0.05152 -0.00002 -0.09837 0.04126 -0.00004 127 4ZZ -0.12858 0.00003 -0.02650 0.21137 -0.00001 128 4XY 0.24423 0.00005 0.09304 -0.23580 -0.00001 129 4XZ 0.00010 -0.38621 0.00001 -0.00002 0.11139 130 4YZ -0.00002 -0.01520 -0.00002 -0.00003 -0.09333 131 14 H 1S -0.03243 0.00001 0.06664 0.00701 0.00004 132 2S 0.15274 -0.00001 0.06149 0.09710 -0.00002 133 15 H 1S 0.01062 -0.14066 0.00612 -0.07003 0.07936 134 2S -0.04065 0.06232 -0.00979 0.00969 -0.02350 135 16 H 1S 0.01049 0.14067 0.00613 -0.07003 -0.07940 136 2S -0.04057 -0.06230 -0.00984 0.00976 0.02352 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.69600 2.74122 2.76556 2.79359 2.85028 1 1 C 1S 0.06249 0.06447 -0.06486 0.03965 0.00401 2 2S -0.53258 0.24587 -0.00584 0.75563 -0.23012 3 2PX 0.15105 0.21547 0.27472 -0.38114 0.19412 4 2PY -0.42655 0.24090 -0.17551 0.06451 -0.06416 5 2PZ -0.00002 0.00001 0.00000 0.00000 0.00000 6 3S -0.82824 -3.34421 3.40111 -3.78624 0.07174 7 3PX 1.26580 -0.01051 0.42814 -2.25362 1.23177 8 3PY -1.26640 2.40788 -1.04870 2.16928 0.38056 9 3PZ -0.00005 0.00012 -0.00005 0.00008 0.00002 10 4XX -0.29336 0.20750 0.26107 -0.26172 -0.45768 11 4YY -0.06358 -0.47076 0.20582 0.11592 0.40218 12 4ZZ 0.54546 0.39333 -0.37356 0.12106 0.06244 13 4XY -0.16068 -0.09636 0.28093 -0.48151 0.11800 14 4XZ -0.00001 -0.00003 0.00003 -0.00004 0.00001 15 4YZ -0.00005 -0.00009 0.00006 0.00000 0.00002 16 2 C 1S 0.04502 -0.07380 0.03104 -0.07566 0.00223 17 2S 0.17307 -0.14262 0.25625 -0.35484 -0.20100 18 2PX -0.05102 0.23568 0.22204 -0.16307 -0.00933 19 2PY 0.21555 0.14184 -0.27703 -0.02130 -0.14181 20 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 21 3S -3.04291 4.27462 -1.82264 4.47996 0.02281 22 3PX -2.02716 2.31256 -0.13643 1.92550 -0.41622 23 3PY 0.46392 1.76276 -1.68228 1.09446 0.79519 24 3PZ 0.00000 0.00008 -0.00007 0.00007 0.00004 25 4XX -0.20743 -0.11485 0.42731 0.53492 -0.30972 26 4YY -0.04141 0.56855 -0.49568 -0.27229 0.22339 27 4ZZ 0.23605 -0.42709 0.15673 -0.38089 0.00991 28 4XY -0.14943 -0.47531 -0.43253 -0.01266 -0.27394 29 4XZ -0.00002 0.00000 -0.00001 0.00002 -0.00002 30 4YZ -0.00002 0.00001 -0.00001 0.00001 0.00001 31 3 C 1S -0.07586 0.03884 -0.00384 0.04289 0.03269 32 2S -0.31091 0.23505 -0.21855 0.21209 -0.14417 33 2PX 0.13298 0.46456 0.17119 -0.01791 -0.21244 34 2PY 0.06986 -0.06610 -0.12605 -0.17370 -0.13617 35 2PZ 0.00001 0.00001 0.00000 -0.00001 -0.00001 36 3S 4.34914 -2.47272 0.75137 -4.16977 -0.61228 37 3PX -0.19069 0.16544 1.17584 -0.89278 -1.24209 38 3PY 2.15609 -1.84951 0.61753 -1.98901 -0.04240 39 3PZ 0.00008 -0.00006 0.00005 -0.00010 -0.00004 40 4XX 0.52779 -0.11611 -0.01043 0.05861 -0.59225 41 4YY -0.12405 -0.06281 -0.02030 -0.44841 0.39824 42 4ZZ -0.46150 0.20472 -0.01147 0.22425 0.19076 43 4XY -0.07069 0.39560 0.65175 -0.23095 -0.42396 44 4XZ 0.00003 0.00004 0.00001 -0.00002 -0.00004 45 4YZ 0.00001 0.00000 0.00001 -0.00003 0.00000 46 4 C 1S 0.07955 -0.00279 0.03340 -0.03881 -0.00178 47 2S 0.26219 -0.24674 -0.00772 -0.43558 0.06510 48 2PX 0.19214 0.00992 0.17315 -0.07590 -0.37139 49 2PY 0.03760 -0.09667 -0.14614 -0.15759 -0.44075 50 2PZ 0.00001 0.00000 0.00000 -0.00001 -0.00003 51 3S -3.55341 1.63405 -2.42685 3.49488 -0.13937 52 3PX 1.51965 -0.58558 0.62661 -2.27941 -0.78305 53 3PY -1.45806 0.89847 -0.47945 0.41932 -1.26455 54 3PZ -0.00002 0.00002 0.00000 -0.00004 -0.00007 55 4XX -0.06860 -0.21478 -0.17903 0.63288 0.58245 56 4YY -0.41148 0.22897 -0.15523 -0.42525 -0.57479 57 4ZZ 0.49655 0.00917 0.19163 -0.18864 -0.01606 58 4XY -0.29665 -0.49141 0.21989 -0.17883 0.31294 59 4XZ -0.00003 -0.00001 -0.00001 0.00001 0.00003 60 4YZ -0.00004 0.00002 -0.00002 -0.00002 -0.00002 61 5 C 1S -0.01548 0.01135 -0.00189 0.03455 -0.02827 62 2S -0.08358 0.13967 -0.21016 0.31729 0.08886 63 2PX 0.09702 0.08578 0.19746 0.15435 -0.12272 64 2PY -0.41432 0.02085 -0.19804 -0.33442 -0.14432 65 2PZ -0.00001 0.00000 0.00000 -0.00001 -0.00001 66 3S 2.09245 -2.20468 0.82702 -3.53231 1.31170 67 3PX -0.66540 0.79127 -0.22357 2.23193 -0.05389 68 3PY -0.86055 0.12184 -1.19466 -0.09370 -1.15794 69 3PZ -0.00005 0.00003 -0.00005 0.00005 -0.00004 70 4XX -0.04949 -0.45233 -0.35300 -0.39863 -0.38687 71 4YY 0.17288 0.26402 0.30941 0.22773 0.60224 72 4ZZ -0.07004 0.05404 0.00319 0.16019 -0.15559 73 4XY 0.21719 -0.42375 0.63562 0.26235 0.13221 74 4XZ 0.00000 -0.00004 0.00002 -0.00001 0.00000 75 4YZ 0.00002 0.00003 0.00001 0.00001 0.00003 76 6 C 1S -0.03534 -0.00755 0.01504 -0.07136 0.02102 77 2S 0.14079 -0.15117 0.18703 -0.18934 0.15923 78 2PX -0.17296 -0.10669 0.44601 -0.07211 -0.03407 79 2PY -0.09858 0.05868 -0.11458 -0.22696 -0.09764 80 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 81 3S -0.21129 1.01049 -0.80170 4.50430 -1.07440 82 3PX -0.17292 0.89266 1.02003 0.27595 0.67436 83 3PY 0.49266 -1.08735 0.73141 -2.58578 0.53630 84 3PZ 0.00002 -0.00003 0.00005 -0.00009 0.00004 85 4XX 0.55634 -0.33485 -0.18525 0.36882 -0.29476 86 4YY -0.32947 0.36242 0.15269 0.09726 0.35631 87 4ZZ -0.26865 -0.04011 0.08321 -0.38441 0.08673 88 4XY -0.06870 -0.28658 -0.71219 -0.13208 0.14913 89 4XZ 0.00001 -0.00005 -0.00001 0.00001 0.00000 90 4YZ 0.00000 0.00001 -0.00002 0.00001 0.00001 91 7 H 1S 0.08521 -0.08806 -0.01401 0.18521 -0.13951 92 2S 0.37621 -0.43789 0.16910 -0.52658 0.02055 93 8 H 1S -0.08743 -0.15026 0.20437 -0.13758 0.04175 94 2S -0.46506 0.27433 -0.24382 0.52638 -0.05942 95 9 H 1S -0.04817 0.33093 -0.04525 0.00667 0.07553 96 2S 0.19255 -0.27893 0.15916 -0.41695 0.07893 97 10 H 1S 0.11280 -0.10471 -0.05746 0.04630 -0.19354 98 2S -0.17379 0.29667 -0.17819 0.57080 -0.01095 99 11 O 1S -0.02713 -0.01641 0.00434 0.00353 -0.00331 100 2S -0.69517 -0.17376 0.03165 0.40373 -0.22325 101 2PX -0.10856 0.01302 -0.01921 0.03692 0.00502 102 2PY 0.03532 0.05501 -0.03860 0.02693 0.00334 103 2PZ -0.00001 0.00001 0.00000 0.00001 0.00000 104 3S 2.23125 0.35227 -0.12243 -1.43380 0.70212 105 3PX 0.97670 -0.20238 0.18449 -0.78621 0.22626 106 3PY -0.65482 -0.42512 0.21313 0.32826 -0.42964 107 3PZ -0.00001 -0.00006 0.00003 -0.00002 0.00000 108 4XX 0.22080 0.11651 0.01347 -0.19694 -0.22749 109 4YY 0.04537 0.02935 -0.05780 0.00693 0.36161 110 4ZZ -0.36011 -0.25152 0.07202 0.06165 -0.06607 111 4XY -0.49704 0.10732 -0.08031 0.49473 -0.36702 112 4XZ -0.00001 0.00007 -0.00005 0.00006 -0.00003 113 4YZ 0.00002 0.00006 -0.00003 0.00002 0.00001 114 12 H 1S -0.04403 -0.29899 0.17512 -0.18022 0.12038 115 2S 0.17572 -0.05839 0.04550 -0.16128 0.01973 116 13 C 1S -0.01984 -0.02625 -0.01152 0.03923 -0.01701 117 2S 0.04762 -0.03899 -0.05841 0.00183 0.13988 118 2PX 0.06526 0.11481 -0.00225 -0.09960 0.10024 119 2PY 0.03436 0.02275 0.00170 -0.07404 0.04513 120 2PZ 0.00001 0.00000 0.00000 -0.00001 0.00001 121 3S -0.24643 1.13201 0.09116 -0.00905 -0.04199 122 3PX 0.12388 0.50499 0.04469 -0.17053 0.03177 123 3PY -0.32248 0.28376 0.20482 -0.06162 -0.05362 124 3PZ -0.00005 0.00008 0.00001 0.00002 -0.00003 125 4XX 0.26368 0.21783 0.11326 -0.11578 0.09535 126 4YY -0.18933 -0.17897 -0.11877 -0.04284 -0.06803 127 4ZZ -0.14653 -0.07678 -0.02387 0.27302 -0.11771 128 4XY -0.00332 0.09804 -0.04961 -0.33818 0.14948 129 4XZ 0.00000 -0.00001 0.00002 0.00000 0.00000 130 4YZ 0.00000 -0.00001 -0.00002 -0.00004 0.00001 131 14 H 1S 0.04914 0.06558 0.02269 0.04959 0.04970 132 2S -0.15519 0.07595 0.06211 -0.01189 -0.07787 133 15 H 1S 0.02510 -0.04247 -0.02821 -0.06363 0.03555 134 2S 0.05704 0.00725 -0.00613 0.01166 0.01294 135 16 H 1S 0.02510 -0.04246 -0.02823 -0.06366 0.03557 136 2S 0.05701 0.00732 -0.00614 0.01171 0.01290 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.99555 3.13641 3.42298 3.97507 4.09427 1 1 C 1S -0.11623 0.02990 -0.04233 0.14495 -0.08281 2 2S 0.08178 -0.07478 -0.23297 -1.48982 0.54389 3 2PX -0.31845 0.28752 0.19494 -0.08552 0.05043 4 2PY 0.36682 0.26694 -0.12540 0.03692 -0.08117 5 2PZ 0.00002 0.00001 0.00000 0.00000 0.00000 6 3S 6.80897 -1.18250 3.03830 0.63342 0.39597 7 3PX 1.88099 0.32457 1.44507 2.72796 0.51139 8 3PY -0.52710 0.89124 -1.31664 -2.23755 -0.27360 9 3PZ 0.00003 0.00004 -0.00005 -0.00007 -0.00001 10 4XX 0.39903 0.77106 -0.03874 0.76026 -0.30957 11 4YY 0.05065 -0.82085 0.27829 0.82879 -0.24422 12 4ZZ -0.64194 0.15717 -0.16132 0.69821 -0.29754 13 4XY -0.62048 0.32888 0.73818 -0.08487 0.08406 14 4XZ -0.00003 0.00002 0.00004 -0.00001 0.00000 15 4YZ 0.00004 -0.00005 0.00003 0.00001 0.00000 16 2 C 1S 0.10909 -0.01065 0.05221 0.08513 -0.17527 17 2S 0.44251 0.02547 0.00860 -0.31235 1.19483 18 2PX -0.04331 -0.12523 -0.10647 0.03052 0.07955 19 2PY 0.15984 0.38965 -0.05258 -0.07448 -0.03204 20 2PZ 0.00001 0.00001 -0.00001 0.00000 0.00000 21 3S -6.24543 0.47701 -3.06501 -2.05728 -0.00959 22 3PX -2.88467 -0.10643 -2.03431 -1.87398 -0.60356 23 3PY -0.50976 1.31226 -0.81842 -0.90039 -0.21919 24 3PZ -0.00010 0.00006 -0.00006 -0.00009 -0.00002 25 4XX -0.49096 -0.40032 0.31973 0.25685 -0.62084 26 4YY 0.07425 0.47985 -0.49949 0.14763 -0.68445 27 4ZZ 0.49299 -0.04945 0.22396 0.34101 -0.67884 28 4XY -0.11375 0.66180 0.50954 -0.08820 -0.02683 29 4XZ -0.00002 0.00002 0.00002 0.00000 0.00000 30 4YZ -0.00002 0.00003 -0.00003 -0.00001 0.00000 31 3 C 1S -0.08567 0.00441 -0.07065 -0.02464 -0.23713 32 2S -0.51442 0.13172 0.01772 0.10670 1.56267 33 2PX 0.00137 -0.36388 0.01629 0.01521 0.01632 34 2PY 0.08489 0.09352 0.09083 0.02695 0.04375 35 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 36 3S 6.18316 -0.74377 3.49836 1.50602 0.94476 37 3PX -0.22332 -1.36349 0.25746 0.11009 0.09048 38 3PY 3.49258 -0.28236 1.87576 0.78053 0.28178 39 3PZ 0.00014 -0.00005 0.00008 0.00004 0.00001 40 4XX 0.24678 -0.04254 0.63098 -0.09260 -0.82238 41 4YY 0.17638 0.05513 -0.48998 -0.07469 -0.91857 42 4ZZ -0.38702 0.00852 -0.30129 -0.07238 -0.91142 43 4XY -0.25718 -0.54791 -0.14676 0.02215 0.00287 44 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00000 45 4YZ 0.00002 -0.00001 -0.00001 0.00000 0.00000 46 4 C 1S 0.07702 -0.01040 0.06851 -0.04202 -0.24089 47 2S 0.42903 -0.06128 0.01512 0.40880 1.66054 48 2PX 0.02100 -0.15753 0.08533 -0.00042 -0.04285 49 2PY -0.14831 -0.16429 -0.05338 -0.00541 0.01414 50 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 3S -5.83336 0.96303 -3.43755 -1.00696 0.09293 52 3PX 2.53251 -1.17055 1.54014 0.52728 0.23910 53 3PY -2.44635 -0.63088 -1.14717 -0.36380 -0.12732 54 3PZ -0.00004 -0.00005 -0.00001 0.00000 0.00000 55 4XX -0.01053 0.40419 0.05783 -0.20373 -0.91412 56 4YY -0.36233 -0.34473 -0.23164 -0.21869 -0.91775 57 4ZZ 0.32998 -0.03800 0.29193 -0.17905 -0.93928 58 4XY -0.21812 0.14264 -0.63030 -0.01895 0.03739 59 4XZ -0.00002 0.00002 -0.00003 0.00000 0.00000 60 4YZ -0.00003 -0.00001 -0.00004 0.00000 0.00000 61 5 C 1S -0.08191 0.01768 -0.06789 -0.02664 -0.19775 62 2S -0.45261 0.06319 -0.00152 0.08638 1.30721 63 2PX -0.05742 0.17935 -0.08753 -0.01818 -0.03264 64 2PY -0.15625 -0.28201 -0.03406 -0.02273 -0.05896 65 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 66 3S 6.00744 -1.22749 3.46151 1.64793 0.78924 67 3PX -3.08193 1.14463 -1.70506 -0.72140 -0.16923 68 3PY -1.64867 -0.92852 -0.69070 -0.15702 -0.02680 69 3PZ -0.00013 -0.00001 -0.00006 -0.00002 -0.00001 70 4XX 0.02181 -0.31256 -0.32086 -0.10109 -0.77638 71 4YY 0.38709 0.19486 0.47864 -0.05799 -0.66649 72 4ZZ -0.35698 0.07650 -0.29118 -0.08138 -0.76041 73 4XY -0.11234 0.41266 -0.47735 0.01970 -0.01348 74 4XZ 0.00001 0.00000 -0.00002 0.00000 0.00000 75 4YZ 0.00003 0.00002 0.00002 0.00000 0.00000 76 6 C 1S 0.07551 -0.01972 0.06866 0.12020 -0.11500 77 2S 0.51666 -0.14385 -0.04877 -0.44434 0.89676 78 2PX -0.05095 0.39806 0.02248 0.08573 0.04785 79 2PY 0.06220 0.01299 0.10847 0.00134 -0.05334 80 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 3S -5.96831 1.41075 -3.20618 -2.28677 -0.34418 82 3PX 0.80536 1.20023 0.05678 -0.01819 0.03236 83 3PY 3.15444 -0.79897 1.82647 1.70065 0.41097 84 3PZ 0.00011 0.00000 0.00006 0.00007 0.00002 85 4XX -0.20952 -0.06092 -0.63587 0.31349 -0.44826 86 4YY -0.16788 0.05251 0.49416 0.28904 -0.47474 87 4ZZ 0.32514 -0.06959 0.29509 0.47501 -0.44649 88 4XY -0.10490 -0.69170 0.15886 -0.07876 -0.03996 89 4XZ -0.00002 -0.00003 -0.00001 -0.00001 0.00000 90 4YZ -0.00002 -0.00001 0.00001 -0.00001 0.00000 91 7 H 1S 0.03966 0.01560 0.24714 0.03131 0.12628 92 2S 0.75302 -0.10038 0.28639 0.13063 -0.10254 93 8 H 1S -0.15010 0.01599 -0.25079 0.00173 0.10450 94 2S -0.74940 0.12045 -0.30969 -0.17922 -0.25391 95 9 H 1S 0.11243 -0.03595 0.24458 0.02108 0.09877 96 2S 0.75536 -0.15085 0.27186 0.09134 -0.13298 97 10 H 1S -0.00660 0.03370 -0.26274 -0.07891 0.04663 98 2S -0.70893 0.10269 -0.27313 -0.43543 -0.20981 99 11 O 1S 0.04805 -0.01315 -0.00311 -0.50218 -0.03365 100 2S 0.42703 -0.07254 -0.03455 -0.47396 -0.04624 101 2PX -0.03044 -0.00457 0.06553 -0.12466 0.01200 102 2PY 0.06785 -0.03129 -0.08718 0.19638 -0.01580 103 2PZ 0.00001 0.00000 -0.00001 0.00002 0.00000 104 3S -1.46877 0.28995 0.48385 6.47251 0.55200 105 3PX -1.08054 0.31785 0.33122 0.63670 0.12449 106 3PY 0.61453 -0.00451 -0.09037 -0.92823 -0.11655 107 3PZ -0.00001 0.00001 0.00002 -0.00010 -0.00001 108 4XX -0.23709 0.36900 0.04890 -1.62548 -0.07090 109 4YY -0.05844 -0.32530 0.06327 -1.65602 -0.08560 110 4ZZ 0.39824 -0.09157 0.03049 -1.69859 -0.10863 111 4XY 0.77447 -0.04668 -0.27629 -0.01485 -0.06453 112 4XZ 0.00005 0.00000 -0.00004 0.00001 0.00000 113 4YZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 114 12 H 1S -0.13093 -0.01818 0.13563 0.00932 0.00098 115 2S -0.12501 0.08634 0.11384 -0.53820 -0.00173 116 13 C 1S -0.03722 0.00765 0.03335 -0.05716 -0.11781 117 2S -0.07005 -0.05199 -0.23359 0.39765 0.74453 118 2PX 0.13551 -0.02226 -0.15274 -0.05919 0.02537 119 2PY 0.02145 -0.00453 -0.05473 -0.03994 0.00290 120 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 121 3S 0.03865 0.14809 -0.75991 -0.70855 0.09851 122 3PX 0.09930 0.02019 -0.24225 -0.29605 -0.20224 123 3PY 0.05825 -0.05597 -0.17288 0.12350 -0.02831 124 3PZ 0.00004 -0.00002 -0.00003 0.00008 0.00001 125 4XX 0.24850 -0.14819 -0.06150 -0.26808 -0.40289 126 4YY -0.15517 0.16026 0.18350 -0.20438 -0.45706 127 4ZZ -0.15056 0.04140 0.12625 -0.23438 -0.47279 128 4XY 0.16975 0.09251 -0.11556 -0.00176 0.03929 129 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 130 4YZ -0.00001 0.00001 0.00001 -0.00001 0.00000 131 14 H 1S 0.04985 -0.03885 -0.05811 0.06687 0.05163 132 2S -0.04840 -0.03428 0.01264 0.08072 -0.07570 133 15 H 1S -0.02620 -0.00226 0.00078 0.00048 0.05359 134 2S -0.01368 -0.01554 0.01970 0.05143 -0.14048 135 16 H 1S -0.02622 -0.00225 0.00078 0.00047 0.05359 136 2S -0.01362 -0.01558 0.01967 0.05155 -0.14046 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.11954 4.17158 4.28098 4.39218 4.41801 1 1 C 1S 0.01392 -0.13030 -0.11326 0.11574 -0.30296 2 2S -0.03728 0.60291 0.43460 -0.43873 1.58445 3 2PX 0.11814 0.06018 0.10977 0.07723 0.03225 4 2PY 0.13745 -0.03411 0.02847 0.15832 -0.01914 5 2PZ 0.00001 0.00000 0.00000 0.00001 0.00000 6 3S -0.45681 0.41581 0.37267 -1.00020 1.11981 7 3PX -0.26844 1.64510 1.16404 -1.33603 1.70267 8 3PY 0.01167 -0.92994 -1.62296 1.04281 -1.59847 9 3PZ 0.00000 -0.00003 -0.00006 0.00003 -0.00006 10 4XX 0.13743 -0.39832 -0.33693 0.53095 -1.29728 11 4YY -0.06936 -0.38598 -0.34797 0.26725 -1.29739 12 4ZZ 0.04941 -0.43918 -0.37095 0.38305 -1.04603 13 4XY 0.01922 0.15013 0.06372 0.03195 0.10020 14 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 15 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00002 16 2 C 1S 0.23334 -0.12327 -0.00951 0.26713 0.05276 17 2S -1.43737 0.79427 0.24929 -1.72768 -0.28417 18 2PX 0.01481 -0.09357 0.17406 0.00596 -0.01049 19 2PY 0.06725 0.06348 0.01508 -0.10034 0.18278 20 2PZ 0.00000 0.00000 0.00001 0.00000 0.00001 21 3S -0.33126 -0.39678 -1.14275 -0.67155 -0.92081 22 3PX 0.12291 -1.01905 -1.36785 0.94200 -0.96525 23 3PY 0.07838 -0.18821 -0.71874 0.62269 -0.58702 24 3PZ 0.00000 -0.00002 -0.00006 0.00005 -0.00003 25 4XX 0.83077 -0.49189 -0.17314 1.34012 0.14562 26 4YY 0.92864 -0.52645 0.01410 1.13572 0.32970 27 4ZZ 0.91307 -0.46694 -0.04870 1.00849 0.20491 28 4XY -0.00082 0.15103 -0.19075 0.02537 0.09098 29 4XZ 0.00000 0.00001 -0.00001 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 3 C 1S 0.17097 0.16494 -0.21235 -0.13817 0.18022 32 2S -1.00628 -1.00773 1.24950 0.85290 -0.95073 33 2PX 0.13641 -0.16996 -0.06953 0.11274 0.11171 34 2PY 0.01780 0.07360 -0.04391 -0.14041 0.12441 35 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 36 3S -0.80971 0.44261 1.83319 0.21191 -0.92765 37 3PX -0.23070 0.13916 0.07884 -0.17678 -0.17563 38 3PY -0.31912 0.45053 0.51608 -0.22123 -0.15166 39 3PZ -0.00002 0.00001 0.00003 -0.00002 -0.00001 40 4XX 0.63816 0.67491 -1.01150 -0.66999 0.89711 41 4YY 0.61557 0.62333 -0.78166 -0.63680 0.65421 42 4ZZ 0.65776 0.65666 -0.79439 -0.51661 0.66961 43 4XY 0.08937 -0.11785 -0.03564 0.12203 0.05444 44 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.07889 0.24820 0.12640 -0.05088 -0.25719 47 2S 0.45439 -1.38076 -0.67506 0.20887 1.51544 48 2PX 0.09791 0.00229 -0.14547 -0.05034 0.12225 49 2PY 0.13753 0.10085 -0.07048 -0.12046 -0.10269 50 2PZ 0.00001 0.00000 -0.00001 -0.00001 0.00000 51 3S 0.57137 -1.63114 -0.97621 0.87111 1.90212 52 3PX -0.26786 0.43762 0.36393 -0.26413 -0.30235 53 3PY -0.00616 -0.40330 -0.07891 0.32044 0.26371 54 3PZ -0.00001 0.00000 0.00000 0.00001 0.00000 55 4XX -0.38630 0.86257 0.59206 -0.10039 -1.13755 56 4YY -0.16213 0.95268 0.42486 -0.27753 -1.24239 57 4ZZ -0.30187 0.95208 0.47680 -0.18441 -0.93815 58 4XY -0.01984 -0.03528 0.07634 0.00075 -0.17359 59 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 60 4YZ 0.00001 0.00000 0.00000 0.00000 -0.00002 61 5 C 1S -0.26856 -0.03702 0.15758 0.18120 0.20949 62 2S 1.70774 0.19495 -0.88497 -1.03009 -1.12714 63 2PX 0.00081 -0.08963 -0.15617 -0.10261 -0.10931 64 2PY 0.06211 0.17429 0.09662 0.00437 -0.14175 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 66 3S 0.48796 1.04986 -0.25309 -2.02104 -1.16624 67 3PX 0.11695 -0.36200 0.01204 0.60399 0.24411 68 3PY -0.00369 -0.29194 -0.00235 0.09691 0.32070 69 3PZ 0.00000 -0.00002 0.00000 0.00002 0.00002 70 4XX -0.99966 -0.06153 0.68169 0.77164 0.77168 71 4YY -1.05333 -0.20556 0.61771 0.84593 1.04547 72 4ZZ -1.04738 -0.12826 0.60543 0.65494 0.77680 73 4XY -0.02969 -0.11047 -0.11071 -0.10485 -0.03959 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00001 76 6 C 1S -0.22317 -0.20288 -0.20827 -0.19634 0.01756 77 2S 1.34515 1.41447 1.32529 1.01915 -0.04626 78 2PX 0.10448 -0.01364 -0.08456 -0.02843 -0.18168 79 2PY -0.00427 0.04829 0.08859 0.13266 0.00104 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.94866 -0.53388 0.54526 2.24904 -0.60356 82 3PX -0.12385 0.12637 -0.18009 0.08735 0.05432 83 3PY -0.23049 0.79202 0.54791 -1.05430 0.63786 84 3PZ -0.00001 0.00004 0.00002 -0.00004 0.00003 85 4XX -0.80818 -0.88073 -0.90366 -0.95651 0.11567 86 4YY -0.81590 -0.84863 -0.89920 -0.72959 0.01317 87 4ZZ -0.86368 -0.78394 -0.78108 -0.72126 0.07459 88 4XY -0.08020 0.02523 0.07903 0.06423 0.12703 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.08882 -0.03256 0.06370 0.04156 -0.04735 92 2S 0.00957 0.23171 -0.11627 -0.15971 0.10067 93 8 H 1S 0.03688 -0.11330 -0.04647 0.02072 0.07508 94 2S -0.00926 0.03676 0.02108 0.05252 -0.16364 95 9 H 1S 0.10289 0.03025 -0.05915 -0.05886 -0.06713 96 2S -0.21935 0.03468 0.08481 0.06284 0.05869 97 10 H 1S 0.09797 0.05741 0.04502 0.08412 -0.03531 98 2S -0.10582 -0.38980 -0.37804 0.10085 -0.20129 99 11 O 1S -0.01805 -0.16856 -0.19657 0.11874 -0.17012 100 2S -0.00739 -0.26206 -0.32133 0.24846 -0.42947 101 2PX -0.00060 -0.01097 -0.03511 0.02149 0.00115 102 2PY 0.01849 0.02074 0.05342 -0.03298 0.00465 103 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 104 3S 0.14311 2.59868 2.95991 -1.97346 2.98146 105 3PX -0.00321 0.43750 0.55011 -0.39224 0.73722 106 3PY -0.03483 -0.50248 -0.49798 0.38354 -0.65531 107 3PZ 0.00000 -0.00004 -0.00003 0.00002 -0.00004 108 4XX -0.06703 -0.45700 -0.54630 0.30123 -0.30577 109 4YY -0.04877 -0.49301 -0.59247 0.34092 -0.42526 110 4ZZ -0.07473 -0.57001 -0.68808 0.42313 -0.65155 111 4XY -0.00490 -0.13708 -0.13410 0.09658 -0.26171 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00001 0.00001 -0.00001 0.00002 114 12 H 1S 0.00608 -0.01781 0.01206 0.01124 -0.04201 115 2S -0.03866 -0.08800 -0.13429 0.02889 -0.02249 116 13 C 1S 0.16113 -0.24629 0.29190 -0.23881 -0.00104 117 2S -0.91433 1.42985 -1.55077 1.35447 0.09575 118 2PX -0.04579 -0.02661 0.02734 -0.09068 -0.04641 119 2PY -0.00861 -0.01640 0.01694 -0.03668 -0.00221 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.62662 0.66037 -2.31676 2.04573 -0.55594 122 3PX 0.10245 -0.21035 -0.26821 0.31220 -0.21615 123 3PY -0.01729 -0.07463 -0.03639 0.04534 -0.08737 124 3PZ -0.00002 0.00002 0.00002 -0.00002 -0.00001 125 4XX 0.52116 -0.91686 1.11987 -1.07519 -0.08032 126 4YY 0.60278 -0.91665 1.08908 -0.93781 -0.00866 127 4ZZ 0.62689 -0.96885 1.09079 -0.86153 -0.02051 128 4XY -0.05341 0.00125 0.04167 -0.10336 -0.02017 129 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 130 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 131 14 H 1S -0.04961 0.07130 -0.02312 0.01912 0.01606 132 2S 0.12704 -0.23382 0.35293 -0.29553 -0.02101 133 15 H 1S -0.05531 0.07583 -0.04192 0.00439 0.01829 134 2S 0.20760 -0.24364 0.34535 -0.22876 0.02341 135 16 H 1S -0.05530 0.07582 -0.04191 0.00438 0.01830 136 2S 0.20758 -0.24360 0.34536 -0.22878 0.02341 136 (A)--V EIGENVALUES -- 4.74959 1 1 C 1S 0.30226 2 2S -1.37597 3 2PX 0.04384 4 2PY -0.02545 5 2PZ 0.00000 6 3S -3.83206 7 3PX -2.31538 8 3PY 1.94226 9 3PZ 0.00005 10 4XX 1.34087 11 4YY 1.42338 12 4ZZ 0.97956 13 4XY 0.04980 14 4XZ 0.00001 15 4YZ 0.00003 16 2 C 1S -0.23698 17 2S 1.11979 18 2PX -0.13822 19 2PY -0.09672 20 2PZ -0.00001 21 3S 4.24132 22 3PX 2.17514 23 3PY 0.88456 24 3PZ 0.00008 25 4XX -0.98532 26 4YY -1.19591 27 4ZZ -0.81310 28 4XY 0.07244 29 4XZ 0.00000 30 4YZ -0.00002 31 3 C 1S 0.17502 32 2S -0.83480 33 2PX 0.01498 34 2PY 0.11886 35 2PZ 0.00000 36 3S -3.74479 37 3PX -0.12109 38 3PY -1.57377 39 3PZ -0.00007 40 4XX 0.94078 41 4YY 0.68510 42 4ZZ 0.57648 43 4XY -0.05130 44 4XZ 0.00001 45 4YZ 0.00000 46 4 C 1S -0.17599 47 2S 0.73069 48 2PX 0.11683 49 2PY -0.08214 50 2PZ 0.00000 51 3S 3.38435 52 3PX -1.24604 53 3PY 0.94106 54 3PZ 0.00001 55 4XX -0.72644 56 4YY -0.78246 57 4ZZ -0.59166 58 4XY -0.13823 59 4XZ -0.00001 60 4YZ -0.00001 61 5 C 1S 0.16476 62 2S -0.75438 63 2PX -0.10352 64 2PY -0.04093 65 2PZ 0.00000 66 3S -3.62891 67 3PX 1.40039 68 3PY 0.51095 69 3PZ 0.00005 70 4XX 0.67164 71 4YY 0.83409 72 4ZZ 0.54153 73 4XY -0.11653 74 4XZ 0.00000 75 4YZ 0.00001 76 6 C 1S -0.20585 77 2S 0.89308 78 2PX 0.05565 79 2PY 0.16010 80 2PZ 0.00001 81 3S 4.01625 82 3PX -0.10570 83 3PY -2.02361 84 3PZ -0.00007 85 4XX -1.09017 86 4YY -0.73621 87 4ZZ -0.69717 88 4XY 0.01926 89 4XZ -0.00001 90 4YZ 0.00000 91 7 H 1S -0.08034 92 2S -0.15771 93 8 H 1S 0.08236 94 2S 0.19984 95 9 H 1S -0.06922 96 2S -0.13063 97 10 H 1S 0.11103 98 2S 0.30301 99 11 O 1S 0.09403 100 2S 0.36150 101 2PX -0.01392 102 2PY 0.01188 103 2PZ 0.00000 104 3S -2.09331 105 3PX -0.54582 106 3PY 0.48290 107 3PZ 0.00003 108 4XX 0.07584 109 4YY 0.18087 110 4ZZ 0.39410 111 4XY 0.19192 112 4XZ 0.00000 113 4YZ -0.00002 114 12 H 1S 0.06404 115 2S -0.04338 116 13 C 1S 0.06190 117 2S -0.44394 118 2PX 0.09654 119 2PY 0.02540 120 2PZ 0.00000 121 3S 0.27997 122 3PX 0.18714 123 3PY 0.09695 124 3PZ 0.00001 125 4XX 0.38996 126 4YY 0.27931 127 4ZZ 0.21547 128 4XY 0.05896 129 4XZ 0.00001 130 4YZ 0.00000 131 14 H 1S -0.02754 132 2S 0.07734 133 15 H 1S -0.00482 134 2S 0.02158 135 16 H 1S -0.00484 136 2S 0.02160 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05202 2 2S -0.06655 0.34517 3 2PX -0.01616 0.03674 0.38859 4 2PY 0.01238 -0.02296 0.05800 0.41565 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35484 6 3S -0.16504 0.25513 0.03579 -0.05850 0.00000 7 3PX -0.03060 0.02259 0.06398 0.01079 0.00001 8 3PY 0.04576 -0.05751 0.04833 0.02688 -0.00001 9 3PZ 0.00000 0.00000 0.00000 -0.00001 0.20312 10 4XX -0.01541 -0.00466 0.00180 0.01510 0.00000 11 4YY -0.01582 -0.00438 -0.00910 -0.01098 0.00000 12 4ZZ -0.01011 -0.01787 0.00378 -0.00245 0.00000 13 4XY -0.00094 0.00137 0.02010 -0.01046 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00457 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00389 16 2 C 1S 0.01723 -0.03473 0.01617 0.07693 0.00000 17 2S -0.03558 0.06238 -0.03626 -0.14943 -0.00001 18 2PX -0.00929 0.01162 0.01376 -0.04309 0.00000 19 2PY -0.08209 0.17171 -0.06908 -0.31173 -0.00002 20 2PZ 0.00000 0.00001 -0.00001 -0.00002 0.21491 21 3S 0.02684 -0.00875 -0.00921 -0.19546 -0.00001 22 3PX 0.02908 -0.02298 0.06031 0.02054 0.00000 23 3PY 0.00773 0.00857 -0.02322 -0.10926 -0.00001 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.15126 25 4XX 0.00312 -0.00742 0.00546 0.01256 0.00000 26 4YY -0.00658 0.01229 -0.00282 -0.00859 0.00000 27 4ZZ 0.00180 -0.00439 0.00101 0.00753 0.00000 28 4XY -0.00188 0.00465 0.00925 -0.00305 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00258 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01369 31 3 C 1S -0.00412 0.01125 -0.00006 -0.01379 0.00000 32 2S 0.01063 -0.02551 -0.00019 0.03628 0.00000 33 2PX -0.00999 0.02815 0.00071 -0.02225 0.00000 34 2PY 0.01379 -0.03602 0.00345 0.03701 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01273 36 3S -0.01545 -0.00501 -0.03612 0.03038 0.00000 37 3PX -0.01343 0.02735 0.01836 -0.03003 0.00000 38 3PY -0.01300 0.00531 -0.01410 -0.01093 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02374 40 4XX 0.00118 -0.00234 0.00074 0.00475 0.00000 41 4YY -0.00242 0.00523 -0.00151 -0.01062 0.00000 42 4ZZ -0.00003 0.00041 -0.00033 0.00038 0.00000 43 4XY 0.00080 -0.00127 0.00009 0.00425 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01087 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00384 46 4 C 1S -0.00362 0.00609 0.00677 -0.00439 0.00000 47 2S 0.00528 -0.01165 -0.01464 0.00930 0.00000 48 2PX -0.00631 0.01372 0.00318 -0.02695 0.00000 49 2PY 0.00523 -0.01169 -0.02933 -0.01137 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13482 51 3S 0.03630 -0.04716 -0.03935 0.03694 0.00000 52 3PX -0.01597 0.01962 0.00079 -0.01845 0.00000 53 3PY 0.00993 -0.01194 -0.01694 -0.00431 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11186 55 4XX 0.00014 -0.00048 0.00173 0.00207 0.00000 56 4YY -0.00011 0.00024 -0.00150 -0.00197 0.00000 57 4ZZ -0.00063 0.00072 0.00015 -0.00005 0.00000 58 4XY -0.00031 0.00119 0.00043 0.00056 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00079 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 61 5 C 1S -0.00400 0.01090 0.01208 0.00402 0.00000 62 2S 0.01001 -0.02393 -0.03314 -0.00782 0.00000 63 2PX -0.01651 0.04473 0.04121 0.01594 0.00000 64 2PY 0.00537 -0.01614 -0.00726 -0.00232 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01494 66 3S -0.01385 -0.00683 -0.02722 0.01308 0.00000 67 3PX 0.00413 0.01055 0.00448 0.00029 0.00000 68 3PY 0.00920 -0.01665 -0.02788 0.01283 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02436 70 4XX -0.00236 0.00534 0.01092 0.00424 0.00000 71 4YY 0.00125 -0.00258 -0.00550 -0.00210 0.00000 72 4ZZ -0.00008 0.00051 -0.00061 0.00061 0.00000 73 4XY -0.00045 0.00138 0.00092 0.00123 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00678 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00948 76 6 C 1S 0.01791 -0.03729 -0.06976 -0.03583 0.00000 77 2S -0.03709 0.06662 0.13906 0.07471 0.00001 78 2PX 0.07707 -0.16926 -0.25742 -0.14209 -0.00001 79 2PY 0.03171 -0.06353 -0.12434 -0.03509 -0.00001 80 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.21637 81 3S 0.00838 0.03279 0.11953 0.10141 0.00000 82 3PX 0.01693 -0.04390 -0.07953 -0.08694 -0.00001 83 3PY -0.01518 -0.00185 -0.03342 0.01820 0.00000 84 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.14645 85 4XX -0.00522 0.00907 0.00312 0.00799 0.00000 86 4YY 0.00173 -0.00438 -0.00717 -0.01013 0.00000 87 4ZZ 0.00176 -0.00453 -0.00640 -0.00276 0.00000 88 4XY -0.00444 0.00982 0.00907 -0.00272 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01228 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00510 91 7 H 1S -0.00882 0.01997 -0.00680 -0.03130 0.00000 92 2S -0.01763 0.03497 -0.01216 -0.07107 0.00000 93 8 H 1S -0.00025 0.00052 0.00512 -0.00360 0.00000 94 2S 0.00389 -0.00596 0.00607 -0.00278 0.00000 95 9 H 1S -0.00899 0.02179 0.03048 0.01503 0.00000 96 2S -0.01483 0.03214 0.05964 0.02232 0.00000 97 10 H 1S 0.01116 -0.02468 -0.04425 -0.02696 0.00000 98 2S 0.02157 -0.03732 -0.06898 -0.07920 -0.00001 99 11 O 1S 0.00765 -0.00783 0.03398 -0.02406 0.00000 100 2S -0.00970 0.00851 -0.07396 0.05901 0.00000 101 2PX -0.05620 0.11444 -0.20303 0.16827 0.00000 102 2PY 0.05202 -0.10603 0.19180 -0.15570 -0.00001 103 2PZ 0.00000 -0.00001 0.00001 -0.00001 0.08278 104 3S -0.01612 -0.01347 -0.09266 0.03085 0.00000 105 3PX -0.03524 0.06120 -0.11142 0.09896 0.00000 106 3PY 0.03461 -0.06320 0.11958 -0.10498 -0.00001 107 3PZ 0.00000 -0.00001 0.00001 -0.00001 0.02905 108 4XX -0.00054 0.00097 0.01445 0.00587 0.00000 109 4YY -0.00324 0.00780 -0.01588 0.00221 0.00000 110 4ZZ 0.00459 -0.00540 0.00524 -0.00160 0.00000 111 4XY 0.00703 -0.01184 0.00965 -0.00563 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00748 113 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01022 114 12 H 1S 0.01013 -0.02300 0.04654 -0.00914 0.00000 115 2S 0.00459 -0.01009 0.06599 0.00413 0.00001 116 13 C 1S -0.00369 0.00744 -0.00610 -0.01458 0.00000 117 2S 0.00678 -0.01522 0.01597 0.03058 0.00000 118 2PX 0.01033 -0.01901 0.01723 0.05227 0.00000 119 2PY 0.01128 -0.02611 0.01472 0.04156 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02861 121 3S 0.02790 -0.03904 0.05987 0.08424 0.00000 122 3PX 0.01344 -0.01875 0.03085 0.05090 0.00000 123 3PY 0.00707 -0.01313 0.00102 0.03675 0.00001 124 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02140 125 4XX 0.00105 -0.00204 0.00100 0.00302 0.00000 126 4YY -0.00185 0.00408 -0.00225 -0.00664 0.00000 127 4ZZ 0.00009 -0.00045 0.00100 0.00076 0.00000 128 4XY -0.00103 0.00235 -0.00209 -0.00512 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00941 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00210 131 14 H 1S -0.00812 0.01860 -0.00937 -0.03009 0.00001 132 2S -0.01215 0.02741 -0.02768 -0.04865 0.00001 133 15 H 1S 0.00239 -0.00676 0.00551 0.00759 -0.03248 134 2S 0.00222 -0.00568 0.00323 0.00863 -0.04168 135 16 H 1S 0.00239 -0.00676 0.00551 0.00760 0.03247 136 2S 0.00222 -0.00568 0.00323 0.00864 0.04167 6 7 8 9 10 6 3S 0.23960 7 3PX 0.03020 0.04105 8 3PY -0.06006 -0.00310 0.04980 9 3PZ 0.00000 0.00000 0.00000 0.11700 10 4XX -0.00357 0.00042 -0.00309 0.00000 0.00186 11 4YY -0.00406 -0.00024 0.00309 0.00000 -0.00115 12 4ZZ -0.01130 -0.00110 0.00385 0.00000 0.00012 13 4XY 0.00064 -0.00206 0.00362 0.00000 -0.00028 14 4XZ 0.00000 0.00000 0.00000 0.00252 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00251 0.00000 16 2 C 1S 0.00350 -0.00385 -0.00334 0.00000 0.00357 17 2S 0.01932 0.00800 -0.00787 0.00000 -0.00804 18 2PX 0.07678 0.08854 -0.04381 0.00000 -0.00427 19 2PY 0.16231 -0.02056 -0.03931 -0.00001 -0.01389 20 2PZ 0.00000 0.00001 0.00000 0.12497 0.00000 21 3S -0.03432 0.00523 0.04387 0.00000 -0.01447 22 3PX -0.01398 0.01389 0.01558 0.00000 -0.00004 23 3PY -0.00152 -0.01391 0.01536 0.00000 -0.00665 24 3PZ 0.00000 0.00000 0.00000 0.08906 0.00000 25 4XX -0.00878 0.00058 0.00342 0.00000 0.00053 26 4YY 0.01250 0.00001 -0.00412 0.00000 -0.00032 27 4ZZ -0.00228 -0.00052 0.00076 0.00000 0.00038 28 4XY 0.00231 -0.00008 0.00204 0.00000 -0.00009 29 4XZ 0.00000 0.00000 0.00000 0.00137 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00797 0.00000 31 3 C 1S -0.00571 -0.01436 0.00585 0.00000 0.00005 32 2S -0.00935 0.02193 -0.00302 0.00000 0.00031 33 2PX -0.01052 -0.04035 0.03861 0.00000 0.00008 34 2PY -0.06460 0.05487 0.02211 0.00000 -0.00026 35 2PZ -0.00001 0.00000 0.00001 -0.01245 0.00000 36 3S 0.01772 0.02429 -0.01973 0.00000 -0.00038 37 3PX 0.01933 -0.00553 0.01314 0.00000 -0.00186 38 3PY 0.00083 0.01986 -0.00692 0.00000 -0.00093 39 3PZ 0.00000 0.00000 0.00000 -0.01638 0.00000 40 4XX -0.00498 -0.00022 0.00244 0.00000 0.00024 41 4YY 0.00730 -0.00114 -0.00373 0.00000 -0.00045 42 4ZZ -0.00009 -0.00099 0.00052 0.00000 0.00005 43 4XY -0.00306 -0.00326 0.00120 0.00000 0.00023 44 4XZ 0.00000 0.00000 0.00000 -0.00675 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00203 0.00000 46 4 C 1S 0.02916 0.01550 -0.00878 0.00000 -0.00005 47 2S -0.04250 -0.02300 0.01245 0.00000 -0.00021 48 2PX 0.04919 0.00122 -0.02625 0.00000 -0.00139 49 2PY -0.04050 -0.02122 -0.02243 0.00000 -0.00234 50 2PZ 0.00000 0.00000 0.00000 -0.09046 0.00000 51 3S -0.08410 -0.03473 0.02239 0.00000 0.00150 52 3PX 0.02866 0.00323 -0.01032 0.00000 -0.00193 53 3PY -0.01704 -0.00374 -0.00649 0.00000 -0.00137 54 3PZ 0.00000 0.00000 0.00000 -0.07293 0.00000 55 4XX 0.00085 0.00285 0.00099 0.00000 0.00002 56 4YY 0.00099 -0.00144 -0.00205 0.00000 0.00013 57 4ZZ 0.00154 0.00045 -0.00024 0.00000 -0.00002 58 4XY 0.00044 -0.00130 0.00175 0.00000 -0.00028 59 4XZ 0.00000 0.00000 0.00000 -0.00033 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00015 0.00000 61 5 C 1S -0.00429 -0.00606 0.00889 0.00000 -0.00166 62 2S -0.01243 -0.00022 -0.01612 0.00000 0.00370 63 2PX 0.05769 0.00842 0.04698 0.00000 -0.00941 64 2PY 0.03317 0.03677 0.00542 0.00000 0.00533 65 2PZ 0.00000 0.00000 0.00000 -0.02218 0.00000 66 3S 0.00467 0.00372 -0.01667 0.00000 0.00350 67 3PX 0.01549 -0.00371 0.01119 0.00000 -0.00252 68 3PY -0.00553 0.00881 0.00251 0.00000 0.00193 69 3PZ 0.00000 0.00000 0.00000 -0.02286 0.00000 70 4XX 0.00645 0.00385 0.00117 0.00000 0.00024 71 4YY -0.00446 -0.00249 0.00051 0.00000 -0.00025 72 4ZZ 0.00021 -0.00060 0.00037 0.00000 -0.00016 73 4XY 0.00056 0.00001 0.00235 0.00000 -0.00041 74 4XZ 0.00000 0.00000 0.00000 -0.00363 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00578 0.00000 76 6 C 1S 0.00209 -0.00421 0.00083 0.00000 -0.00524 77 2S 0.03105 0.02652 -0.00429 0.00000 0.00913 78 2PX -0.11012 -0.02920 -0.02706 -0.00001 0.00169 79 2PY -0.08238 -0.04509 0.03924 0.00000 -0.00868 80 2PZ 0.00000 0.00000 -0.00001 0.11758 0.00000 81 3S -0.00571 -0.00885 -0.00369 0.00000 0.01126 82 3PX -0.01463 -0.00220 -0.00804 0.00000 -0.00201 83 3PY -0.00853 -0.00064 0.00257 0.00000 -0.00024 84 3PZ 0.00000 0.00000 -0.00001 0.08045 0.00000 85 4XX 0.00811 0.00216 -0.00084 0.00000 0.00021 86 4YY -0.00593 -0.00283 0.00038 0.00000 -0.00051 87 4ZZ -0.00240 -0.00135 0.00033 0.00000 -0.00031 88 4XY 0.00790 0.00150 0.00080 0.00000 -0.00049 89 4XZ 0.00000 0.00000 0.00000 -0.00742 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00260 0.00000 91 7 H 1S 0.04677 -0.02284 -0.02338 0.00000 -0.00091 92 2S 0.05597 -0.02356 -0.02722 0.00000 -0.00265 93 8 H 1S 0.01868 0.00539 -0.00351 0.00000 0.00085 94 2S 0.02107 0.01613 -0.00993 0.00000 0.00160 95 9 H 1S 0.04209 0.01859 0.02467 0.00000 -0.00233 96 2S 0.04353 0.02249 0.02860 0.00000 -0.00243 97 10 H 1S -0.04765 -0.02230 0.01784 0.00000 -0.00275 98 2S -0.05071 -0.02663 0.01878 0.00000 -0.00685 99 11 O 1S 0.01803 -0.01310 -0.00323 0.00000 -0.00217 100 2S -0.04264 0.04113 -0.00803 0.00000 0.00472 101 2PX 0.06327 -0.01940 0.00731 -0.00001 -0.00821 102 2PY -0.09452 0.03198 0.12414 0.00000 -0.02105 103 2PZ 0.00000 0.00000 0.00000 0.04199 0.00000 104 3S -0.05840 0.06171 -0.00163 0.00000 0.00159 105 3PX 0.03553 -0.00747 -0.00407 0.00000 -0.00308 106 3PY -0.05999 0.01714 0.08160 0.00000 -0.01418 107 3PZ 0.00000 0.00000 0.00000 0.01257 0.00000 108 4XX -0.00109 0.00280 0.00174 0.00000 0.00048 109 4YY 0.00721 -0.00394 -0.00836 0.00000 0.00105 110 4ZZ -0.00339 -0.00081 0.00351 0.00000 -0.00044 111 4XY -0.00829 0.00091 -0.00046 0.00000 0.00088 112 4XZ 0.00000 0.00000 0.00000 0.00434 0.00000 113 4YZ 0.00000 0.00000 0.00000 -0.00563 0.00000 114 12 H 1S -0.01533 0.01028 -0.03634 0.00000 0.01120 115 2S -0.00142 0.00471 -0.01002 0.00001 0.00460 116 13 C 1S 0.01277 0.00164 -0.00891 0.00000 -0.00074 117 2S -0.02739 -0.00680 0.01149 0.00000 0.00086 118 2PX -0.08453 -0.04183 0.04776 0.00000 0.00399 119 2PY -0.06891 -0.03860 0.02033 0.00000 0.00123 120 2PZ 0.00000 0.00000 0.00001 -0.01913 0.00000 121 3S -0.06932 -0.01926 0.03610 0.00000 0.00395 122 3PX -0.05446 -0.02347 0.03159 0.00000 0.00330 123 3PY -0.03299 -0.02388 0.00129 0.00000 0.00321 124 3PZ 0.00000 0.00000 0.00000 -0.01301 0.00000 125 4XX -0.00427 -0.00053 0.00152 0.00000 0.00004 126 4YY 0.00553 0.00091 -0.00152 0.00000 -0.00016 127 4ZZ 0.00123 0.00110 -0.00073 0.00000 -0.00012 128 4XY -0.00059 -0.00228 0.00104 0.00000 -0.00018 129 4XZ 0.00000 0.00000 0.00000 0.00566 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00117 0.00000 131 14 H 1S 0.03920 0.01777 -0.01031 0.00000 -0.00077 132 2S 0.04763 0.00948 -0.01976 0.00001 -0.00061 133 15 H 1S 0.00389 0.00623 -0.00794 -0.02042 -0.00054 134 2S 0.00645 0.00854 -0.00930 -0.02629 -0.00024 135 16 H 1S 0.00388 0.00623 -0.00794 0.02041 -0.00054 136 2S 0.00644 0.00854 -0.00931 0.02628 -0.00024 11 12 13 14 15 11 4YY 0.00184 12 4ZZ 0.00025 0.00123 13 4XY -0.00040 0.00055 0.00284 14 4XZ 0.00000 0.00000 0.00000 0.00155 15 4YZ 0.00000 0.00000 0.00000 -0.00059 0.00131 16 2 C 1S -0.00689 0.00177 -0.00197 0.00000 0.00000 17 2S 0.01187 -0.00413 0.00338 0.00000 0.00000 18 2PX 0.00413 -0.00178 -0.01251 0.00000 0.00000 19 2PY 0.00528 -0.00545 0.00700 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00204 -0.01739 21 3S 0.01746 0.00103 0.00612 0.00000 0.00000 22 3PX -0.00090 0.00178 0.00158 0.00000 0.00000 23 3PY 0.00497 0.00071 0.00386 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00232 -0.01223 25 4XX -0.00023 0.00029 0.00001 0.00000 0.00000 26 4YY -0.00013 -0.00051 -0.00002 0.00000 0.00000 27 4ZZ -0.00047 0.00026 -0.00021 0.00000 0.00000 28 4XY -0.00030 0.00001 0.00091 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00044 30 4YZ 0.00000 0.00000 0.00000 0.00036 0.00001 31 3 C 1S -0.00098 0.00022 0.00199 0.00000 0.00000 32 2S 0.00211 -0.00020 -0.00421 0.00000 0.00000 33 2PX -0.00484 0.00050 0.00758 0.00000 0.00000 34 2PY 0.00474 -0.00070 -0.00721 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00495 -0.01092 36 3S 0.00213 -0.00136 -0.00665 0.00000 0.00000 37 3PX -0.00070 -0.00019 0.00346 0.00000 0.00000 38 3PY 0.00164 -0.00096 -0.00330 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00406 -0.00770 40 4XX 0.00002 0.00004 0.00007 0.00000 0.00000 41 4YY 0.00011 -0.00013 0.00022 0.00000 0.00000 42 4ZZ -0.00014 0.00003 0.00012 0.00000 0.00000 43 4XY -0.00043 0.00013 0.00029 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00066 45 4YZ 0.00000 0.00000 0.00000 0.00011 -0.00035 46 4 C 1S -0.00017 -0.00039 -0.00018 0.00000 0.00000 47 2S 0.00024 0.00039 0.00077 0.00000 0.00000 48 2PX 0.00173 -0.00006 -0.00078 0.00000 0.00000 49 2PY 0.00198 0.00018 -0.00012 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00277 0.00266 51 3S 0.00071 0.00146 0.00073 0.00000 0.00000 52 3PX 0.00138 -0.00059 -0.00027 0.00000 0.00000 53 3PY 0.00179 0.00023 -0.00077 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00325 0.00303 55 4XX 0.00011 -0.00003 -0.00027 0.00000 0.00000 56 4YY -0.00013 -0.00001 -0.00002 0.00000 0.00000 57 4ZZ 0.00000 -0.00001 0.00002 0.00000 0.00000 58 4XY -0.00002 0.00006 0.00041 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00015 0.00043 60 4YZ 0.00000 0.00000 0.00000 0.00046 0.00040 61 5 C 1S 0.00074 0.00022 0.00158 0.00000 0.00000 62 2S -0.00133 -0.00026 -0.00352 0.00000 0.00000 63 2PX 0.00303 0.00101 0.00597 0.00000 0.00000 64 2PY -0.00169 -0.00049 -0.00413 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00956 0.00775 66 3S -0.00201 -0.00093 -0.00533 0.00000 0.00000 67 3PX 0.00071 0.00042 0.00258 0.00000 0.00000 68 3PY 0.00031 -0.00030 -0.00354 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00638 0.00579 70 4XX -0.00051 -0.00016 0.00027 0.00000 0.00000 71 4YY 0.00042 0.00008 0.00010 0.00000 0.00000 72 4ZZ 0.00008 0.00002 0.00005 0.00000 0.00000 73 4XY 0.00003 0.00006 0.00011 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00053 0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00051 -0.00005 76 6 C 1S 0.00217 0.00169 -0.00518 0.00000 0.00000 77 2S -0.00598 -0.00404 0.00961 0.00000 0.00000 78 2PX 0.00865 0.00423 -0.01360 0.00000 0.00000 79 2PY 0.01226 0.00308 0.00601 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.01659 0.00187 81 3S -0.00927 -0.00175 0.01301 0.00000 0.00000 82 3PX 0.00454 0.00142 -0.00358 0.00000 0.00000 83 3PY 0.00243 -0.00066 -0.00047 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.01251 0.00096 85 4XX -0.00045 -0.00048 -0.00048 0.00000 0.00000 86 4YY 0.00082 0.00021 0.00046 0.00000 0.00000 87 4ZZ 0.00023 0.00027 -0.00046 0.00000 0.00000 88 4XY -0.00003 -0.00025 0.00078 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00007 0.00037 90 4YZ 0.00000 0.00000 0.00000 -0.00042 0.00003 91 7 H 1S -0.00124 0.00004 0.00248 0.00000 0.00000 92 2S -0.00050 -0.00027 0.00316 0.00000 0.00000 93 8 H 1S 0.00030 -0.00007 -0.00143 0.00000 0.00000 94 2S 0.00023 -0.00017 -0.00303 0.00000 0.00000 95 9 H 1S -0.00028 0.00013 0.00166 0.00000 0.00000 96 2S -0.00102 0.00005 0.00311 0.00000 0.00000 97 10 H 1S 0.00660 0.00082 0.00712 0.00000 0.00000 98 2S 0.00909 0.00199 0.00487 0.00000 0.00000 99 11 O 1S -0.00261 0.00270 0.00887 0.00000 0.00000 100 2S 0.00584 -0.00587 -0.01936 0.00000 0.00000 101 2PX 0.01057 -0.01095 -0.02294 0.00000 0.00000 102 2PY 0.02012 0.00972 0.00907 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 -0.02918 0.02298 104 3S 0.01169 -0.00582 -0.02601 0.00000 0.00000 105 3PX 0.00478 -0.00617 -0.01320 0.00000 0.00000 106 3PY 0.01349 0.00603 0.00607 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 -0.02225 0.01763 108 4XX -0.00049 0.00006 0.00057 0.00000 0.00000 109 4YY -0.00111 -0.00060 -0.00026 0.00000 0.00000 110 4ZZ 0.00020 0.00046 0.00056 0.00000 0.00000 111 4XY -0.00077 0.00079 0.00108 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00042 -0.00027 113 4YZ 0.00000 0.00000 0.00000 0.00131 -0.00096 114 12 H 1S -0.00996 0.00141 0.00532 0.00000 0.00000 115 2S -0.00586 0.00173 0.00662 0.00000 0.00000 116 13 C 1S 0.00012 -0.00042 -0.00165 0.00000 0.00000 117 2S 0.00020 0.00068 0.00305 0.00000 0.00000 118 2PX -0.00080 0.00102 0.00857 0.00000 0.00000 119 2PY 0.00217 0.00056 0.00539 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 -0.00102 -0.00090 121 3S -0.00309 0.00232 0.00690 0.00000 0.00000 122 3PX -0.00216 0.00125 0.00553 0.00000 0.00000 123 3PY -0.00157 0.00011 0.00283 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 -0.00051 -0.00167 125 4XX 0.00028 0.00002 0.00009 0.00000 0.00000 126 4YY -0.00015 -0.00011 -0.00003 0.00000 0.00000 127 4ZZ 0.00006 0.00001 -0.00025 0.00000 0.00000 128 4XY 0.00019 -0.00008 0.00043 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00013 -0.00066 130 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00015 131 14 H 1S -0.00141 -0.00030 -0.00152 0.00000 0.00000 132 2S -0.00173 -0.00079 -0.00130 0.00000 0.00000 133 15 H 1S 0.00065 0.00008 -0.00106 -0.00069 0.00112 134 2S 0.00041 -0.00005 -0.00197 -0.00189 0.00418 135 16 H 1S 0.00065 0.00008 -0.00106 0.00069 -0.00111 136 2S 0.00041 -0.00005 -0.00198 0.00189 -0.00418 16 17 18 19 20 16 2 C 1S 2.05179 17 2S -0.06202 0.32797 18 2PX -0.00449 0.00838 0.41164 19 2PY 0.00009 -0.00573 -0.00882 0.41245 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36234 21 3S -0.17000 0.26018 -0.00128 0.05258 0.00000 22 3PX 0.00787 -0.02540 0.03037 -0.02406 -0.00001 23 3PY -0.01047 0.01379 -0.04073 0.11801 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.24370 25 4XX -0.01729 -0.00283 -0.00409 -0.01363 0.00000 26 4YY -0.01688 -0.00329 0.00230 0.01479 0.00000 27 4ZZ -0.01129 -0.01551 -0.00032 -0.00117 0.00000 28 4XY 0.00011 -0.00061 -0.01194 0.00554 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00790 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00392 31 3 C 1S 0.01742 -0.03520 -0.06364 0.04737 0.00000 32 2S -0.03454 0.06105 0.12531 -0.09896 0.00000 33 2PX 0.06489 -0.13684 -0.19970 0.16172 0.00000 34 2PY -0.04773 0.09580 0.15818 -0.09939 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.21502 36 3S -0.00654 0.04014 0.16511 -0.06843 0.00000 37 3PX 0.01491 -0.03809 -0.04330 0.07969 0.00000 38 3PY -0.00663 0.02749 0.07908 -0.00353 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14389 40 4XX -0.00338 0.00541 -0.00584 -0.00775 0.00000 41 4YY -0.00023 -0.00092 0.00273 0.01179 0.00000 42 4ZZ 0.00206 -0.00460 -0.00594 0.00360 0.00000 43 4XY 0.00543 -0.01069 -0.01118 0.00317 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01260 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00741 46 4 C 1S -0.00333 0.00856 0.01429 -0.00448 0.00000 47 2S 0.00833 -0.01879 -0.03500 0.01269 0.00000 48 2PX -0.01537 0.03843 0.05050 -0.01812 0.00000 49 2PY -0.00006 0.00312 0.00366 0.00478 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03902 51 3S -0.00208 -0.00920 -0.08009 -0.03146 0.00000 52 3PX -0.00193 0.01213 0.04092 0.01403 0.00000 53 3PY -0.00510 0.00594 0.02788 -0.00405 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04789 55 4XX -0.00166 0.00353 0.00855 -0.00495 0.00000 56 4YY 0.00091 -0.00154 -0.00358 0.00202 0.00000 57 4ZZ 0.00002 0.00027 -0.00016 0.00003 0.00000 58 4XY 0.00132 -0.00295 -0.00483 0.00325 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00862 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00711 61 5 C 1S -0.00293 0.00474 0.00791 0.00123 0.00000 62 2S 0.00518 -0.01011 -0.01877 -0.00391 0.00000 63 2PX -0.00586 0.01172 0.01742 0.01600 0.00000 64 2PY -0.00470 0.00828 0.02100 -0.01960 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00001 -0.13261 66 3S 0.01856 -0.02391 -0.02451 -0.00547 0.00000 67 3PX -0.00786 0.00986 -0.00771 0.00230 0.00000 68 3PY -0.00360 0.00485 0.00913 -0.01974 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10605 70 4XX 0.00027 -0.00082 0.00072 -0.00231 0.00000 71 4YY -0.00029 0.00067 -0.00034 0.00202 0.00000 72 4ZZ -0.00035 0.00043 -0.00002 -0.00019 0.00000 73 4XY 0.00030 -0.00083 -0.00126 0.00148 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00155 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 76 6 C 1S -0.00420 0.00965 0.00646 0.01611 0.00000 77 2S 0.00971 -0.02092 -0.01396 -0.03824 0.00000 78 2PX -0.01419 0.03170 0.02050 0.04211 0.00000 79 2PY -0.01093 0.02421 0.01222 0.03487 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00312 81 3S 0.01112 -0.03106 -0.09083 -0.07501 -0.00001 82 3PX -0.01228 0.02371 0.03731 0.04657 0.00000 83 3PY 0.00251 0.00240 0.03223 -0.00877 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00507 85 4XX 0.00074 -0.00120 -0.00030 -0.00242 0.00000 86 4YY -0.00136 0.00302 0.00155 0.00753 0.00000 87 4ZZ -0.00013 0.00045 0.00000 0.00044 0.00000 88 4XY -0.00101 0.00194 0.00196 0.00627 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01091 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00168 91 7 H 1S 0.01267 -0.02804 -0.02449 0.04017 0.00000 92 2S 0.01706 -0.03383 -0.02921 0.09241 0.00001 93 8 H 1S -0.00839 0.01853 0.02894 -0.01876 0.00000 94 2S -0.01272 0.02624 0.05520 -0.03378 0.00000 95 9 H 1S -0.00031 0.00002 0.00462 0.00036 0.00000 96 2S 0.00175 -0.00366 0.00837 -0.00012 0.00000 97 10 H 1S -0.00697 0.01455 0.00705 0.02946 0.00000 98 2S -0.01279 0.02495 0.00892 0.06856 0.00000 99 11 O 1S -0.00091 0.00181 -0.00627 0.00454 0.00000 100 2S 0.00421 -0.00724 0.00972 -0.01688 0.00000 101 2PX 0.00359 -0.00662 0.00381 -0.02667 0.00001 102 2PY -0.02482 0.04589 -0.02324 0.08732 0.00001 103 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10516 104 3S -0.00577 0.01313 0.06482 -0.01040 -0.00001 105 3PX 0.00185 -0.00310 0.01749 -0.02627 0.00001 106 3PY -0.01604 0.03067 -0.02867 0.06671 0.00001 107 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09962 108 4XX 0.00145 -0.00279 -0.00262 -0.00489 0.00000 109 4YY 0.00052 -0.00075 -0.00146 0.00185 0.00000 110 4ZZ 0.00027 -0.00073 -0.00185 -0.00112 0.00000 111 4XY 0.00085 -0.00159 -0.00039 -0.00413 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00500 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 114 12 H 1S 0.00781 -0.01463 0.00307 -0.02728 0.00001 115 2S 0.00475 -0.01022 0.00519 -0.02363 0.00001 116 13 C 1S 0.01283 -0.02420 0.06134 0.02598 0.00000 117 2S -0.02372 0.04188 -0.11715 -0.04947 0.00000 118 2PX -0.06456 0.13319 -0.26813 -0.12107 -0.00001 119 2PY -0.02815 0.05664 -0.11703 -0.03832 -0.00001 120 2PZ 0.00000 0.00000 -0.00001 0.00000 0.03224 121 3S -0.00436 0.01370 -0.21113 -0.08746 -0.00001 122 3PX -0.01604 0.04066 -0.15935 -0.07317 0.00000 123 3PY -0.00482 0.01051 -0.06970 -0.02647 -0.00001 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.02809 125 4XX -0.00549 0.00944 -0.00309 -0.00863 0.00000 126 4YY 0.00100 -0.00284 0.00171 0.00807 0.00000 127 4ZZ 0.00261 -0.00554 0.00786 0.00282 0.00000 128 4XY -0.00362 0.00672 -0.01024 0.00366 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.01240 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00420 131 14 H 1S 0.00874 -0.02009 0.01863 0.02513 0.00000 132 2S 0.01218 -0.02675 0.03228 0.05387 0.00001 133 15 H 1S 0.00721 -0.01836 0.03285 0.00619 -0.01408 134 2S 0.01112 -0.02188 0.05752 0.00237 -0.05732 135 16 H 1S 0.00722 -0.01836 0.03286 0.00618 0.01408 136 2S 0.01112 -0.02188 0.05753 0.00236 0.05732 21 22 23 24 25 21 3S 0.31358 22 3PX -0.00253 0.02146 23 3PY 0.05696 -0.00714 0.06115 24 3PZ 0.00000 -0.00001 0.00000 0.16773 25 4XX -0.00200 0.00262 -0.00269 0.00000 0.00140 26 4YY -0.00374 -0.00227 0.00251 0.00000 -0.00080 27 4ZZ -0.01089 0.00117 -0.00099 0.00000 0.00023 28 4XY 0.00110 -0.00037 0.00339 0.00000 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00562 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00341 0.00000 31 3 C 1S 0.00923 0.00020 0.01308 0.00000 -0.00356 32 2S 0.01444 0.02296 -0.02617 0.00000 0.00622 33 2PX -0.06527 0.01201 0.08732 0.00000 0.00630 34 2PY 0.09841 0.02592 -0.00923 0.00000 0.00947 35 2PZ 0.00000 0.00000 0.00000 0.13076 0.00000 36 3S -0.01694 0.01148 -0.02763 0.00000 0.00328 37 3PX -0.00303 0.00979 0.03049 0.00000 0.00137 38 3PY 0.01874 0.00133 -0.00084 0.00000 0.00072 39 3PZ 0.00000 0.00000 0.00000 0.08809 0.00000 40 4XX 0.00566 0.00033 -0.00090 0.00000 0.00049 41 4YY -0.00311 -0.00194 0.00197 0.00000 -0.00083 42 4ZZ -0.00188 -0.00081 0.00084 0.00000 -0.00019 43 4XY -0.00980 -0.00017 0.00262 0.00000 0.00029 44 4XZ 0.00000 0.00000 0.00000 -0.00932 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00474 0.00000 46 4 C 1S -0.00651 -0.01023 -0.00919 0.00000 -0.00194 47 2S -0.00750 0.00765 0.01794 0.00000 0.00410 48 2PX 0.04360 -0.01421 -0.05254 0.00000 -0.01099 49 2PY -0.05894 -0.03560 0.01398 0.00000 -0.00338 50 2PZ 0.00000 0.00000 0.00000 -0.05000 0.00000 51 3S 0.00674 0.00134 0.01415 0.00000 0.00461 52 3PX 0.01489 -0.00226 -0.01254 0.00000 -0.00370 53 3PY -0.00847 -0.00794 0.00106 0.00000 -0.00093 54 3PZ 0.00000 0.00000 0.00000 -0.04902 0.00000 55 4XX 0.00476 0.00244 -0.00198 0.00000 0.00035 56 4YY -0.00357 -0.00198 -0.00042 0.00000 -0.00044 57 4ZZ 0.00014 -0.00050 -0.00036 0.00000 -0.00019 58 4XY -0.00355 -0.00037 0.00316 0.00000 0.00021 59 4XZ 0.00000 0.00000 0.00000 -0.00543 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00506 0.00000 61 5 C 1S 0.02503 0.01615 0.00222 0.00000 0.00034 62 2S -0.03784 -0.02276 -0.00267 0.00000 -0.00095 63 2PX 0.04936 0.00992 0.01044 0.00000 -0.00008 64 2PY 0.04584 0.01691 -0.01836 0.00000 0.00205 65 2PZ 0.00000 0.00000 0.00000 -0.10270 0.00000 66 3S -0.05708 -0.02025 -0.00515 0.00000 -0.00050 67 3PX 0.01607 -0.00281 0.00082 0.00000 -0.00101 68 3PY 0.01518 0.00402 -0.00765 0.00000 0.00167 69 3PZ 0.00000 0.00000 0.00000 -0.08031 0.00000 70 4XX -0.00068 0.00190 -0.00189 0.00000 0.00028 71 4YY 0.00199 -0.00069 0.00202 0.00000 -0.00006 72 4ZZ 0.00118 0.00050 -0.00013 0.00000 -0.00002 73 4XY -0.00073 0.00041 0.00219 0.00000 0.00034 74 4XZ 0.00000 0.00000 0.00000 -0.00111 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00172 0.00000 76 6 C 1S 0.00820 -0.00799 0.00763 0.00000 -0.00066 77 2S -0.03294 0.00912 -0.02146 0.00000 0.00163 78 2PX 0.05957 -0.03064 0.02781 0.00000 -0.00364 79 2PY 0.08288 -0.01333 0.05068 0.00000 -0.00181 80 2PZ 0.00001 -0.00001 0.00000 0.00708 0.00000 81 3S -0.05790 0.00325 -0.03517 -0.00001 0.00212 82 3PX 0.04776 -0.00778 0.01839 0.00000 -0.00309 83 3PY 0.00566 -0.00235 0.00187 0.00000 0.00018 84 3PZ 0.00000 0.00000 0.00000 0.00236 0.00000 85 4XX -0.00414 0.00021 -0.00298 0.00000 0.00012 86 4YY 0.00572 -0.00156 0.00499 0.00000 -0.00035 87 4ZZ 0.00129 -0.00020 0.00052 0.00000 -0.00004 88 4XY 0.00302 0.00121 0.00136 0.00000 -0.00016 89 4XZ 0.00000 0.00000 0.00000 -0.00800 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00098 0.00000 91 7 H 1S -0.05403 -0.01154 -0.00230 0.00000 -0.00520 92 2S -0.04779 -0.01893 0.01478 0.00000 -0.00762 93 8 H 1S 0.04542 0.01080 -0.03043 0.00000 -0.00232 94 2S 0.04353 0.00996 -0.03790 0.00000 -0.00252 95 9 H 1S 0.01758 0.00523 0.00073 0.00000 0.00124 96 2S 0.01784 0.01509 0.00246 0.00000 0.00256 97 10 H 1S 0.04835 -0.00901 0.03296 0.00000 -0.00160 98 2S 0.06833 -0.01173 0.05014 0.00000 -0.00298 99 11 O 1S -0.01146 -0.00042 -0.00598 0.00000 -0.00015 100 2S 0.01051 -0.00876 0.00406 0.00000 0.00043 101 2PX -0.00856 -0.02652 -0.01056 0.00001 -0.00010 102 2PY 0.24027 0.04629 0.10272 0.00002 0.00054 103 2PZ 0.00000 0.00002 0.00000 -0.09413 0.00000 104 3S 0.05484 -0.00650 0.01692 -0.00001 -0.00037 105 3PX -0.01609 -0.01382 -0.01532 0.00001 0.00042 106 3PY 0.15949 0.02805 0.07072 0.00001 -0.00001 107 3PZ 0.00000 0.00001 0.00000 -0.08527 0.00000 108 4XX -0.00219 0.00205 -0.00133 0.00000 0.00030 109 4YY -0.01221 -0.00382 -0.00406 0.00000 -0.00027 110 4ZZ 0.00339 0.00149 0.00117 0.00000 0.00013 111 4XY -0.00205 0.00167 -0.00104 0.00000 0.00021 112 4XZ 0.00000 0.00000 0.00000 0.00384 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00118 0.00000 114 12 H 1S -0.06438 0.00208 -0.02782 0.00000 0.00106 115 2S -0.03289 0.00988 -0.01964 0.00001 0.00178 116 13 C 1S 0.00358 -0.00066 -0.00255 0.00000 -0.00544 117 2S 0.00691 -0.00808 -0.00332 0.00000 0.00909 118 2PX 0.10545 -0.02931 0.01551 0.00000 0.00159 119 2PY 0.06880 0.02064 -0.02529 0.00000 0.00810 120 2PZ 0.00001 0.00000 0.00000 -0.00435 0.00000 121 3S -0.01108 0.00095 -0.00118 0.00000 0.01340 122 3PX 0.03167 -0.01001 0.00704 0.00000 0.00218 123 3PY 0.00310 0.00940 -0.02130 -0.00001 0.00481 124 3PZ 0.00000 0.00000 0.00000 0.00739 0.00000 125 4XX 0.00789 0.00017 -0.00199 0.00000 0.00023 126 4YY -0.00338 -0.00202 0.00362 0.00000 -0.00061 127 4ZZ -0.00349 0.00216 -0.00134 0.00000 0.00024 128 4XY 0.00689 -0.00164 0.00301 0.00000 -0.00020 129 4XZ 0.00000 0.00000 0.00000 0.00984 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00211 0.00000 131 14 H 1S -0.04010 -0.01934 0.02214 0.00001 -0.00268 132 2S -0.04224 -0.01894 0.02202 0.00001 -0.00495 133 15 H 1S -0.02086 0.01196 -0.01473 -0.02380 0.00438 134 2S -0.01973 0.01179 -0.01636 -0.05272 0.00180 135 16 H 1S -0.02087 0.01197 -0.01474 0.02379 0.00438 136 2S -0.01975 0.01179 -0.01637 0.05271 0.00181 26 27 28 29 30 26 4YY 0.00135 27 4ZZ 0.00020 0.00087 28 4XY 0.00019 -0.00003 0.00112 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00068 31 3 C 1S 0.00003 0.00181 0.00539 0.00000 0.00000 32 2S -0.00189 -0.00412 -0.01044 0.00000 0.00000 33 2PX 0.00060 0.00425 0.00921 0.00000 0.00000 34 2PY -0.01265 -0.00401 -0.00113 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01132 -0.00689 36 3S -0.00003 -0.00292 -0.01126 0.00000 0.00000 37 3PX 0.00073 0.00113 0.00269 0.00000 0.00000 38 3PY -0.00206 -0.00119 -0.00042 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00783 -0.00528 40 4XX -0.00061 -0.00020 0.00033 0.00000 0.00000 41 4YY 0.00100 -0.00001 -0.00024 0.00000 0.00000 42 4ZZ 0.00001 0.00029 0.00044 0.00000 0.00000 43 4XY 0.00010 0.00040 0.00028 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00043 45 4YZ 0.00000 0.00000 0.00000 0.00029 0.00001 46 4 C 1S 0.00117 0.00010 -0.00044 0.00000 0.00000 47 2S -0.00214 0.00011 0.00106 0.00000 0.00000 48 2PX 0.00453 0.00028 -0.00091 0.00000 0.00000 49 2PY 0.00176 0.00018 -0.00087 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00618 -0.00948 51 3S -0.00424 0.00028 0.00175 0.00000 0.00000 52 3PX 0.00200 -0.00007 -0.00101 0.00000 0.00000 53 3PY -0.00009 0.00000 -0.00188 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00372 -0.00715 55 4XX -0.00032 -0.00018 -0.00029 0.00000 0.00000 56 4YY 0.00037 0.00009 0.00003 0.00000 0.00000 57 4ZZ 0.00009 0.00003 0.00002 0.00000 0.00000 58 4XY 0.00016 0.00005 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00041 0.00019 60 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00012 61 5 C 1S -0.00021 -0.00035 0.00011 0.00000 0.00000 62 2S 0.00056 0.00044 -0.00052 0.00000 0.00000 63 2PX 0.00048 -0.00013 0.00078 0.00000 0.00000 64 2PY -0.00191 -0.00039 -0.00106 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00025 -0.00018 66 3S 0.00148 0.00085 -0.00041 0.00000 0.00000 67 3PX 0.00056 -0.00015 0.00027 0.00000 0.00000 68 3PY -0.00186 -0.00011 -0.00135 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00085 -0.00043 70 4XX -0.00005 0.00000 0.00027 0.00000 0.00000 71 4YY -0.00005 -0.00002 -0.00012 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 73 4XY -0.00012 -0.00001 0.00011 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00031 75 4YZ 0.00000 0.00000 0.00000 -0.00028 0.00060 76 6 C 1S 0.00006 -0.00013 -0.00140 0.00000 0.00000 77 2S 0.00003 0.00048 0.00281 0.00000 0.00000 78 2PX -0.00130 -0.00076 -0.00717 0.00000 0.00000 79 2PY -0.00139 -0.00022 -0.00464 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00156 0.01119 81 3S -0.00133 0.00139 0.00310 0.00000 0.00000 82 3PX 0.00098 -0.00088 -0.00205 0.00000 0.00000 83 3PY -0.00035 -0.00001 -0.00239 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00161 0.00811 85 4XX 0.00014 0.00003 0.00011 0.00000 0.00000 86 4YY 0.00009 -0.00012 -0.00018 0.00000 0.00000 87 4ZZ -0.00005 0.00001 -0.00014 0.00000 0.00000 88 4XY 0.00030 -0.00013 0.00032 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00010 -0.00047 90 4YZ 0.00000 0.00000 0.00000 -0.00010 -0.00019 91 7 H 1S 0.00839 0.00059 -0.00389 0.00000 0.00000 92 2S 0.00953 0.00105 -0.00095 0.00000 0.00000 93 8 H 1S 0.00002 -0.00018 -0.00026 0.00000 0.00000 94 2S -0.00026 -0.00039 -0.00134 0.00000 0.00000 95 9 H 1S -0.00033 0.00002 0.00074 0.00000 0.00000 96 2S -0.00091 -0.00005 0.00165 0.00000 0.00000 97 10 H 1S -0.00029 -0.00031 -0.00208 0.00000 0.00000 98 2S 0.00063 -0.00079 -0.00174 0.00000 0.00000 99 11 O 1S -0.00084 -0.00021 0.00073 0.00000 0.00000 100 2S 0.00096 0.00092 -0.00159 0.00000 0.00000 101 2PX 0.00154 0.00059 -0.00597 0.00000 0.00000 102 2PY -0.00337 -0.00171 0.00744 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 -0.00258 0.00103 104 3S 0.00089 0.00012 -0.00262 0.00000 0.00000 105 3PX 0.00043 0.00029 -0.00412 0.00000 0.00000 106 3PY -0.00176 -0.00114 0.00508 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 -0.00229 -0.00049 108 4XX -0.00012 0.00013 0.00040 0.00000 0.00000 109 4YY 0.00040 -0.00001 -0.00041 0.00000 0.00000 110 4ZZ -0.00023 0.00005 0.00013 0.00000 0.00000 111 4XY -0.00033 0.00009 0.00017 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00007 0.00034 113 4YZ 0.00000 0.00000 0.00000 0.00009 -0.00028 114 12 H 1S -0.00042 0.00056 0.00043 0.00000 0.00000 115 2S -0.00134 0.00034 0.00044 0.00000 0.00000 116 13 C 1S 0.00136 0.00136 -0.00384 0.00000 0.00000 117 2S -0.00347 -0.00293 0.00711 0.00000 0.00000 118 2PX -0.00434 -0.00549 0.00890 0.00000 0.00000 119 2PY -0.01075 -0.00165 -0.00624 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 -0.01097 -0.00330 121 3S -0.00703 -0.00172 0.01000 0.00000 0.00000 122 3PX -0.00301 -0.00164 0.00540 0.00000 0.00000 123 3PY -0.00538 -0.00014 -0.00346 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 -0.00452 -0.00207 125 4XX -0.00051 -0.00035 -0.00025 0.00000 0.00000 126 4YY 0.00083 0.00005 0.00059 0.00000 0.00000 127 4ZZ -0.00014 0.00025 -0.00046 0.00000 0.00000 128 4XY 0.00006 -0.00030 0.00035 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00091 0.00032 130 4YZ 0.00000 0.00000 0.00000 -0.00027 -0.00001 131 14 H 1S 0.00647 -0.00012 0.00716 0.00000 0.00000 132 2S 0.00719 0.00046 0.00417 0.00000 0.00000 133 15 H 1S -0.00206 0.00051 -0.00196 -0.00662 -0.00208 134 2S -0.00123 0.00100 -0.00342 -0.00697 -0.00193 135 16 H 1S -0.00206 0.00051 -0.00196 0.00661 0.00208 136 2S -0.00123 0.00100 -0.00342 0.00697 0.00193 31 32 33 34 35 31 3 C 1S 2.05288 32 2S -0.06347 0.32922 33 2PX -0.00052 0.00517 0.42195 34 2PY 0.00024 0.00458 0.00488 0.41831 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33217 36 3S -0.17367 0.26560 -0.03831 0.01583 0.00000 37 3PX 0.00025 -0.00054 0.12943 -0.00041 -0.00001 38 3PY 0.00032 -0.02182 -0.02414 0.13161 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.22955 40 4XX -0.01662 -0.00377 0.00384 0.01221 0.00000 41 4YY -0.02058 0.00273 -0.00611 -0.02012 0.00000 42 4ZZ -0.01114 -0.01621 0.00067 0.00044 0.00000 43 4XY -0.00062 0.00122 0.01565 -0.00731 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00052 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00731 46 4 C 1S 0.01713 -0.03482 -0.07326 -0.03142 0.00000 47 2S -0.03474 0.06109 0.15075 0.06196 0.00001 48 2PX 0.07440 -0.15310 -0.26738 -0.11733 -0.00002 49 2PY 0.03010 -0.06775 -0.12162 -0.03334 -0.00001 50 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.21375 51 3S 0.00707 0.01968 0.12632 0.06792 0.00001 52 3PX 0.00698 -0.03419 -0.07790 -0.02682 -0.00001 53 3PY 0.00818 -0.01179 -0.05793 0.00235 -0.00001 54 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.13865 55 4XX -0.00516 0.00918 0.00094 0.00959 0.00000 56 4YY 0.00163 -0.00485 -0.00645 -0.01144 0.00000 57 4ZZ 0.00188 -0.00435 -0.00575 -0.00300 0.00000 58 4XY -0.00420 0.00803 0.00948 -0.00578 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01140 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00519 61 5 C 1S -0.00346 0.00948 0.01002 0.01122 0.00000 62 2S 0.00942 -0.02241 -0.02740 -0.02852 0.00000 63 2PX -0.00809 0.01969 0.01969 0.01289 0.00000 64 2PY -0.01221 0.03418 0.03519 0.03127 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01751 66 3S -0.00853 -0.00440 -0.01399 -0.05134 0.00000 67 3PX 0.00913 -0.00838 -0.01434 -0.01604 0.00000 68 3PY -0.00389 0.01497 0.01336 0.03457 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02519 70 4XX -0.00077 0.00213 0.00315 0.00200 0.00000 71 4YY -0.00014 0.00030 0.00211 0.00198 0.00000 72 4ZZ 0.00015 0.00005 -0.00032 -0.00031 0.00000 73 4XY -0.00208 0.00443 0.00912 0.00517 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00186 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01128 76 6 C 1S -0.00306 0.00508 0.00311 0.00732 0.00000 77 2S 0.00490 -0.01007 -0.00655 -0.01526 0.00000 78 2PX 0.00113 -0.00234 -0.02739 0.00376 0.00000 79 2PY -0.00852 0.01850 0.00739 0.02568 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00001 -0.12997 81 3S 0.02651 -0.03716 -0.00997 -0.06166 0.00000 82 3PX 0.00106 -0.00261 -0.01541 0.00656 0.00000 83 3PY -0.01696 0.02540 -0.00714 0.02472 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00001 -0.10989 85 4XX -0.00023 0.00069 0.00082 0.00005 0.00000 86 4YY 0.00024 -0.00088 -0.00074 0.00006 0.00000 87 4ZZ -0.00039 0.00046 0.00017 0.00013 0.00000 88 4XY -0.00005 0.00006 0.00253 0.00008 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00069 91 7 H 1S -0.05999 0.11402 -0.03450 -0.26570 -0.00001 92 2S -0.01395 0.02622 -0.03642 -0.24013 -0.00001 93 8 H 1S 0.01313 -0.02789 -0.04642 0.00067 0.00000 94 2S 0.01739 -0.03146 -0.09144 0.00613 0.00000 95 9 H 1S -0.00859 0.02016 0.03087 0.01618 0.00000 96 2S -0.01470 0.03166 0.05801 0.03873 0.00000 97 10 H 1S -0.00130 0.00286 -0.00119 0.00658 0.00000 98 2S 0.00289 -0.00499 0.00424 -0.00019 0.00000 99 11 O 1S 0.00068 -0.00194 0.00365 -0.00428 0.00000 100 2S -0.00120 0.00367 -0.00731 0.00771 0.00000 101 2PX -0.00477 0.01289 -0.01699 0.01563 0.00000 102 2PY 0.01042 -0.02328 0.03391 -0.03180 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00355 104 3S -0.00729 0.01405 -0.03764 0.03998 0.00000 105 3PX -0.00550 0.01273 -0.02428 0.01791 0.00000 106 3PY 0.00865 -0.01959 0.02758 -0.03475 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00319 108 4XX 0.00021 -0.00041 0.00133 -0.00113 0.00000 109 4YY 0.00020 -0.00026 0.00068 -0.00082 0.00000 110 4ZZ 0.00019 -0.00051 0.00057 -0.00135 0.00000 111 4XY -0.00016 0.00020 -0.00017 0.00036 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00142 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 114 12 H 1S -0.00191 0.00351 -0.00405 0.00398 0.00000 115 2S -0.00275 0.00560 -0.00651 0.00454 0.00000 116 13 C 1S -0.00415 0.00822 -0.01548 -0.00059 0.00000 117 2S 0.00861 -0.01800 0.03256 0.00139 0.00000 118 2PX 0.01592 -0.03403 0.05835 -0.01125 0.00000 119 2PY -0.00321 0.01039 0.00004 -0.01742 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02633 121 3S 0.01776 -0.02727 0.11398 0.00603 0.00000 122 3PX 0.01068 -0.01975 0.05789 -0.01159 0.00001 123 3PY -0.00345 0.01076 0.01357 -0.01877 -0.00001 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00310 125 4XX -0.00135 0.00284 -0.00685 0.00256 0.00000 126 4YY 0.00128 -0.00276 0.00488 -0.00208 0.00000 127 4ZZ -0.00068 0.00142 -0.00143 0.00068 0.00000 128 4XY 0.00117 -0.00247 0.00490 -0.00161 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00975 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00034 131 14 H 1S 0.00763 -0.01831 0.02560 -0.00020 0.00001 132 2S 0.00433 -0.01155 0.02162 -0.02080 0.00000 133 15 H 1S -0.00451 0.01045 -0.01630 0.00484 -0.03252 134 2S -0.00705 0.01520 -0.03292 0.00567 -0.05560 135 16 H 1S -0.00452 0.01045 -0.01631 0.00484 0.03252 136 2S -0.00706 0.01521 -0.03294 0.00567 0.05559 36 37 38 39 40 36 3S 0.25241 37 3PX -0.01114 0.04986 38 3PY -0.00045 -0.00796 0.05278 39 3PZ 0.00000 -0.00001 0.00000 0.16024 40 4XX -0.00496 0.00035 0.00259 0.00000 0.00121 41 4YY 0.00540 -0.00133 -0.00442 0.00000 -0.00096 42 4ZZ -0.01202 0.00046 0.00103 0.00000 0.00030 43 4XY -0.00006 0.00359 -0.00289 0.00000 -0.00016 44 4XZ 0.00000 0.00000 0.00000 0.00027 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00478 0.00000 46 4 C 1S 0.00896 -0.01164 0.00134 0.00000 -0.00523 47 2S 0.01815 0.03245 0.01490 0.00000 0.00870 48 2PX -0.12555 -0.07253 -0.01330 -0.00001 0.00134 49 2PY -0.00425 -0.06057 0.02899 -0.00001 -0.00748 50 2PZ 0.00000 -0.00001 -0.00001 0.14187 0.00000 51 3S -0.02309 0.01758 0.01127 0.00000 0.00990 52 3PX -0.02085 -0.01748 0.00220 0.00000 0.00003 53 3PY 0.01142 -0.02222 0.01312 0.00000 -0.00282 54 3PZ 0.00000 -0.00001 0.00000 0.09298 0.00000 55 4XX 0.00650 0.00127 0.00141 0.00000 0.00042 56 4YY -0.00360 -0.00264 -0.00240 0.00000 -0.00038 57 4ZZ -0.00212 -0.00121 -0.00075 0.00000 -0.00038 58 4XY 0.00895 0.00313 -0.00229 0.00000 -0.00061 59 4XZ 0.00000 0.00000 0.00000 -0.00789 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00422 0.00000 61 5 C 1S -0.00811 0.00737 -0.00734 0.00000 0.00078 62 2S -0.00555 -0.01848 0.00275 0.00000 -0.00158 63 2PX 0.05706 0.03650 0.00441 0.00000 0.00002 64 2PY 0.00676 0.03153 -0.02087 0.00000 0.00167 65 2PZ 0.00000 0.00000 0.00000 -0.02831 0.00000 66 3S 0.01196 -0.01198 -0.00698 0.00000 -0.00322 67 3PX 0.00592 0.00293 -0.00292 0.00000 -0.00016 68 3PY 0.00770 0.00814 0.00096 0.00000 0.00139 69 3PZ 0.00000 0.00000 0.00000 -0.02767 0.00000 70 4XX 0.00142 0.00273 -0.00070 0.00000 0.00004 71 4YY 0.00004 -0.00037 0.00120 0.00000 0.00024 72 4ZZ -0.00020 0.00018 -0.00043 0.00000 0.00001 73 4XY 0.00588 0.00341 0.00162 0.00000 -0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00194 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00802 0.00000 76 6 C 1S 0.02270 0.00384 0.01192 0.00000 -0.00027 77 2S -0.03151 -0.00612 -0.01661 0.00000 0.00074 78 2PX -0.00649 -0.02372 0.00266 0.00000 -0.00081 79 2PY 0.05000 0.00088 0.01273 0.00000 -0.00010 80 2PZ 0.00000 0.00000 0.00001 -0.10984 0.00000 81 3S -0.06069 -0.01480 -0.03324 0.00000 0.00227 82 3PX -0.00307 -0.00369 0.00456 0.00000 -0.00048 83 3PY 0.03569 -0.00281 0.00853 0.00000 -0.00012 84 3PZ 0.00000 0.00000 0.00001 -0.08904 0.00000 85 4XX 0.00118 0.00120 -0.00032 0.00000 0.00004 86 4YY 0.00046 -0.00110 0.00125 0.00000 -0.00019 87 4ZZ 0.00102 0.00021 0.00027 0.00000 0.00000 88 4XY 0.00032 0.00248 0.00013 0.00000 -0.00004 89 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00014 0.00000 91 7 H 1S 0.09570 -0.00978 -0.08478 0.00000 -0.01036 92 2S 0.02873 -0.00986 -0.06442 0.00000 -0.00989 93 8 H 1S -0.05583 -0.00729 -0.00447 0.00000 0.00739 94 2S -0.04843 -0.01971 -0.00107 0.00000 0.00491 95 9 H 1S 0.03821 0.02898 0.00009 0.00000 -0.00003 96 2S 0.03935 0.03797 0.00284 0.00000 0.00077 97 10 H 1S 0.01557 -0.00470 0.00405 0.00000 -0.00041 98 2S 0.01150 -0.00072 0.00774 0.00000 -0.00147 99 11 O 1S -0.00020 0.00155 0.00145 0.00000 0.00017 100 2S 0.00578 -0.00234 -0.00058 0.00000 -0.00015 101 2PX 0.02585 -0.01343 0.00425 0.00000 0.00027 102 2PY -0.07601 0.03697 -0.03032 0.00000 -0.00178 103 2PZ -0.00002 0.00000 -0.00001 -0.00592 0.00000 104 3S 0.01182 -0.01149 0.01143 0.00000 -0.00077 105 3PX 0.02250 -0.01234 0.00691 0.00000 0.00004 106 3PY -0.05368 0.02649 -0.02432 0.00000 -0.00138 107 3PZ -0.00001 0.00000 -0.00001 -0.00347 0.00000 108 4XX -0.00148 0.00094 -0.00120 0.00000 0.00009 109 4YY 0.00337 -0.00103 0.00130 0.00000 0.00003 110 4ZZ -0.00183 0.00052 -0.00112 0.00000 0.00001 111 4XY -0.00054 -0.00019 -0.00017 0.00000 0.00008 112 4XZ 0.00000 0.00000 0.00000 -0.00130 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00048 0.00000 114 12 H 1S 0.01115 -0.00325 0.00475 0.00000 0.00043 115 2S 0.00772 0.00078 0.00157 0.00000 0.00011 116 13 C 1S 0.01401 -0.00130 0.00108 0.00000 -0.00199 117 2S -0.03222 0.00329 -0.00327 0.00000 0.00361 118 2PX -0.08597 -0.01244 -0.03438 0.00000 0.01064 119 2PY -0.01187 0.02159 -0.03333 0.00000 0.00113 120 2PZ 0.00000 0.00001 0.00000 -0.02382 0.00000 121 3S -0.06182 0.02346 -0.01717 0.00000 0.00639 122 3PX -0.05059 0.00098 -0.02308 0.00000 0.00560 123 3PY -0.00002 0.01320 -0.02051 -0.00001 0.00043 124 3PZ 0.00000 0.00000 0.00000 0.00063 0.00000 125 4XX 0.00105 -0.00222 -0.00055 0.00000 0.00030 126 4YY -0.00153 0.00036 0.00102 0.00000 -0.00009 127 4ZZ 0.00280 0.00129 0.00062 0.00000 -0.00037 128 4XY -0.00404 0.00106 -0.00129 0.00000 0.00028 129 4XZ 0.00000 0.00000 0.00000 0.00694 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 131 14 H 1S -0.00941 -0.00865 0.01683 0.00000 0.00038 132 2S 0.00175 -0.00500 0.01029 0.00000 -0.00132 133 15 H 1S 0.01859 0.00656 0.00513 -0.02536 -0.00199 134 2S 0.02516 0.00005 0.00560 -0.04139 -0.00230 135 16 H 1S 0.01860 0.00656 0.00512 0.02536 -0.00199 136 2S 0.02518 0.00005 0.00560 0.04139 -0.00230 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00011 0.00094 43 4XY 0.00023 -0.00005 0.00112 44 4XZ 0.00000 0.00000 0.00000 0.00084 45 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00023 46 4 C 1S 0.00172 0.00186 -0.00392 0.00000 0.00000 47 2S -0.00440 -0.00430 0.00792 0.00000 0.00000 48 2PX 0.00463 0.00592 -0.01116 0.00000 0.00000 49 2PY 0.01122 0.00143 0.00595 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.01296 0.00398 51 3S -0.00719 -0.00198 0.00649 0.00000 0.00000 52 3PX 0.00218 0.00120 -0.00328 0.00000 0.00000 53 3PY 0.00331 0.00020 0.00054 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00961 0.00218 55 4XX -0.00066 -0.00035 -0.00049 0.00000 0.00000 56 4YY 0.00077 0.00014 0.00017 0.00000 0.00000 57 4ZZ 0.00018 0.00029 -0.00030 0.00000 0.00000 58 4XY 0.00050 -0.00032 0.00070 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00026 60 4YZ 0.00000 0.00000 0.00000 0.00038 -0.00004 61 5 C 1S -0.00172 0.00018 -0.00152 0.00000 0.00000 62 2S 0.00400 0.00001 0.00316 0.00000 0.00000 63 2PX -0.00229 0.00021 -0.00196 0.00000 0.00000 64 2PY -0.00796 0.00054 -0.00837 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01149 0.00123 66 3S 0.00494 -0.00040 0.00377 0.00000 0.00000 67 3PX 0.00021 0.00053 -0.00083 0.00000 0.00000 68 3PY -0.00382 0.00005 -0.00243 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00809 0.00036 70 4XX -0.00038 -0.00001 -0.00024 0.00000 0.00000 71 4YY 0.00000 -0.00008 0.00024 0.00000 0.00000 72 4ZZ -0.00011 0.00005 -0.00016 0.00000 0.00000 73 4XY -0.00016 -0.00017 0.00043 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00010 75 4YZ 0.00000 0.00000 0.00000 -0.00049 -0.00013 76 6 C 1S 0.00027 -0.00040 0.00009 0.00000 0.00000 77 2S -0.00095 0.00047 -0.00034 0.00000 0.00000 78 2PX 0.00111 0.00003 -0.00308 0.00000 0.00000 79 2PY -0.00017 -0.00018 0.00047 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00108 0.00137 81 3S -0.00131 0.00168 0.00150 0.00000 0.00000 82 3PX 0.00068 0.00003 -0.00301 0.00000 0.00000 83 3PY -0.00077 -0.00075 -0.00068 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00130 0.00051 85 4XX -0.00019 0.00002 -0.00008 0.00000 0.00000 86 4YY 0.00044 -0.00004 0.00017 0.00000 0.00000 87 4ZZ -0.00002 0.00000 -0.00002 0.00000 0.00000 88 4XY 0.00005 0.00000 -0.00013 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00069 -0.00010 90 4YZ 0.00000 0.00000 0.00000 -0.00007 -0.00013 91 7 H 1S 0.01624 -0.00605 0.00435 0.00000 0.00000 92 2S 0.01573 -0.00223 0.00386 0.00000 0.00000 93 8 H 1S -0.00454 0.00078 -0.00592 0.00000 0.00000 94 2S -0.00369 0.00129 -0.00800 0.00000 0.00000 95 9 H 1S -0.00247 -0.00008 -0.00123 0.00000 0.00000 96 2S -0.00407 -0.00043 -0.00102 0.00000 0.00000 97 10 H 1S 0.00090 0.00001 0.00037 0.00000 0.00000 98 2S 0.00287 0.00000 0.00097 0.00000 0.00000 99 11 O 1S 0.00015 -0.00002 0.00006 0.00000 0.00000 100 2S -0.00049 0.00018 -0.00011 0.00000 0.00000 101 2PX -0.00170 0.00030 0.00011 0.00000 0.00000 102 2PY 0.00375 0.00026 -0.00013 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00683 -0.00220 104 3S 0.00002 -0.00057 -0.00207 0.00000 0.00000 105 3PX -0.00102 -0.00009 -0.00041 0.00000 0.00000 106 3PY 0.00304 0.00036 0.00033 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00613 -0.00204 108 4XX -0.00014 0.00003 0.00013 0.00000 0.00000 109 4YY -0.00003 0.00004 0.00004 0.00000 0.00000 110 4ZZ -0.00001 0.00003 0.00004 0.00000 0.00000 111 4XY -0.00010 -0.00003 0.00002 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 -0.00031 0.00009 113 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00003 114 12 H 1S -0.00067 -0.00019 0.00012 0.00000 0.00000 115 2S -0.00050 -0.00020 -0.00001 0.00000 0.00000 116 13 C 1S 0.00164 -0.00043 -0.00080 0.00000 0.00000 117 2S -0.00298 0.00070 0.00143 0.00000 0.00000 118 2PX -0.00775 0.00080 0.00257 0.00000 0.00000 119 2PY -0.00165 0.00055 0.00060 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 -0.00094 -0.00035 121 3S -0.00692 0.00151 0.00542 0.00000 0.00000 122 3PX -0.00465 0.00069 0.00313 0.00000 0.00000 123 3PY -0.00095 0.00017 0.00127 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 -0.00087 0.00008 125 4XX -0.00024 -0.00014 -0.00030 0.00000 0.00000 126 4YY 0.00023 0.00005 0.00015 0.00000 0.00000 127 4ZZ 0.00018 0.00001 -0.00004 0.00000 0.00000 128 4XY -0.00008 0.00007 0.00010 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 -0.00046 0.00030 130 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00004 131 14 H 1S 0.00060 0.00006 0.00073 0.00000 0.00000 132 2S 0.00252 -0.00015 0.00082 0.00000 0.00000 133 15 H 1S 0.00104 -0.00006 -0.00054 0.00066 -0.00079 134 2S 0.00136 -0.00034 -0.00113 0.00235 -0.00156 135 16 H 1S 0.00104 -0.00006 -0.00054 -0.00066 0.00079 136 2S 0.00136 -0.00034 -0.00113 -0.00235 0.00156 46 47 48 49 50 46 4 C 1S 2.05232 47 2S -0.06198 0.32560 48 2PX -0.00078 -0.00333 0.41737 49 2PY 0.00040 0.00367 -0.00155 0.41756 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34351 51 3S -0.16886 0.25710 0.00176 -0.00786 0.00000 52 3PX -0.00174 0.01976 0.12683 0.00761 0.00000 53 3PY 0.00107 -0.01422 0.00346 0.12267 -0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.23724 55 4XX -0.01924 0.00059 -0.00228 -0.01652 0.00000 56 4YY -0.01803 -0.00151 0.00848 0.01150 0.00000 57 4ZZ -0.01125 -0.01601 -0.00041 0.00046 0.00000 58 4XY 0.00249 -0.00432 -0.01751 0.00752 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00608 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00443 61 5 C 1S 0.01695 -0.03424 -0.00966 -0.07930 0.00000 62 2S -0.03434 0.05997 0.02439 0.16357 0.00001 63 2PX 0.00970 -0.01570 0.01000 -0.03666 -0.00001 64 2PY 0.07914 -0.16338 -0.04377 -0.31277 -0.00002 65 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.21141 66 3S 0.00716 0.01985 -0.01086 0.14051 0.00000 67 3PX -0.00345 -0.00666 0.03079 0.00789 0.00000 68 3PY 0.01075 -0.03625 -0.02323 -0.08913 -0.00001 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.13785 70 4XX 0.00299 -0.00708 -0.00444 -0.01109 0.00000 71 4YY -0.00657 0.01150 0.00253 0.00477 0.00000 72 4ZZ 0.00187 -0.00429 0.00003 -0.00626 0.00000 73 4XY -0.00124 0.00287 -0.01275 0.00524 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00050 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01363 76 6 C 1S -0.00318 0.00860 -0.00420 0.01375 0.00000 77 2S 0.00888 -0.02066 0.00907 -0.03778 0.00000 78 2PX 0.00781 -0.02187 0.01206 -0.02862 0.00000 79 2PY -0.01305 0.03255 -0.00634 0.04264 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03553 81 3S -0.01086 0.00078 0.05011 -0.01990 0.00001 82 3PX 0.00777 -0.01669 0.02309 -0.04330 0.00000 83 3PY 0.00707 -0.00164 -0.01390 -0.00531 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04653 85 4XX 0.00125 -0.00243 -0.00049 -0.00438 0.00000 86 4YY -0.00210 0.00471 0.00004 0.01105 0.00000 87 4ZZ 0.00019 -0.00004 0.00007 -0.00056 0.00000 88 4XY 0.00070 -0.00127 0.00005 -0.00486 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.01056 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00334 91 7 H 1S 0.01255 -0.02700 0.03153 0.03558 0.00000 92 2S 0.01662 -0.03030 0.06315 0.07946 0.00000 93 8 H 1S -0.06090 0.11514 0.21176 -0.16183 0.00000 94 2S -0.01555 0.02937 0.19134 -0.14835 0.00000 95 9 H 1S 0.01261 -0.02665 -0.02604 -0.04040 0.00000 96 2S 0.01632 -0.02911 -0.05800 -0.07877 0.00000 97 10 H 1S -0.00855 0.01925 0.00168 0.03446 0.00000 98 2S -0.01404 0.02899 -0.00016 0.06759 0.00000 99 11 O 1S -0.00019 0.00048 -0.00002 0.00027 0.00000 100 2S -0.00009 -0.00036 0.00102 -0.00256 0.00000 101 2PX -0.00103 0.00202 -0.00321 0.00246 -0.00001 102 2PY 0.00175 -0.00379 0.00432 -0.00171 -0.00001 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.07688 104 3S 0.00536 -0.00831 0.00179 0.00434 0.00001 105 3PX 0.00043 -0.00054 0.00114 0.00726 -0.00001 106 3PY 0.00030 -0.00111 0.00627 0.00167 -0.00001 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.06937 108 4XX -0.00018 0.00016 0.00003 -0.00087 0.00000 109 4YY -0.00030 0.00044 -0.00005 -0.00023 0.00000 110 4ZZ -0.00009 -0.00011 0.00062 -0.00066 0.00000 111 4XY -0.00008 0.00011 -0.00003 -0.00027 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00441 113 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00057 114 12 H 1S -0.00003 0.00021 -0.00038 -0.00044 -0.00001 115 2S 0.00114 -0.00173 0.00061 0.00114 -0.00001 116 13 C 1S 0.00214 -0.00528 0.00991 0.00366 0.00000 117 2S -0.00458 0.00997 -0.01927 -0.00809 0.00000 118 2PX -0.00988 0.02218 -0.04001 -0.01453 0.00000 119 2PY -0.00030 0.00134 -0.00476 0.00234 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00221 121 3S -0.01645 0.03309 -0.08052 -0.02599 0.00000 122 3PX -0.00848 0.01852 -0.04119 -0.00739 0.00000 123 3PY -0.00180 0.00336 -0.01251 -0.00518 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 125 4XX 0.00048 -0.00100 0.00202 0.00066 0.00000 126 4YY -0.00037 0.00070 -0.00123 -0.00016 0.00000 127 4ZZ 0.00020 -0.00064 0.00085 0.00002 0.00000 128 4XY -0.00058 0.00124 -0.00200 -0.00071 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00200 130 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00142 131 14 H 1S -0.00234 0.00484 -0.00859 -0.00276 0.00000 132 2S -0.00078 0.00188 -0.00273 0.00353 -0.00001 133 15 H 1S 0.00228 -0.00508 0.00859 0.00276 0.00432 134 2S 0.00385 -0.00849 0.01796 0.00611 0.01299 135 16 H 1S 0.00228 -0.00508 0.00860 0.00276 -0.00432 136 2S 0.00385 -0.00849 0.01796 0.00611 -0.01299 51 52 53 54 55 51 3S 0.23781 52 3PX 0.00921 0.04555 53 3PY -0.01422 0.00514 0.04096 54 3PZ 0.00000 0.00000 -0.00001 0.16621 55 4XX 0.00130 -0.00036 -0.00412 0.00000 0.00118 56 4YY -0.00108 0.00196 0.00280 0.00000 -0.00055 57 4ZZ -0.01137 -0.00111 0.00088 0.00000 0.00004 58 4XY -0.00555 -0.00473 0.00212 0.00000 -0.00028 59 4XZ 0.00000 0.00000 0.00000 -0.00382 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00289 0.00000 61 5 C 1S 0.00581 -0.00535 -0.00899 0.00000 0.00297 62 2S 0.02266 0.00092 0.03615 0.00000 -0.00730 63 2PX -0.04516 0.02698 -0.00467 0.00000 0.00408 64 2PY -0.13051 -0.03895 -0.08755 -0.00001 0.01176 65 2PZ -0.00001 0.00000 -0.00001 0.13989 0.00000 66 3S -0.01498 -0.00982 0.02902 0.00000 -0.00677 67 3PX -0.01267 0.01473 0.00349 0.00000 0.00003 68 3PY -0.02500 -0.01433 -0.02371 -0.00001 0.00392 69 3PZ 0.00000 0.00000 0.00000 0.09228 0.00000 70 4XX -0.00822 -0.00189 -0.00373 0.00000 0.00049 71 4YY 0.01088 0.00196 0.00157 0.00000 -0.00011 72 4ZZ -0.00205 0.00017 -0.00128 0.00000 0.00025 73 4XY 0.00007 -0.00256 0.00125 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00031 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00981 0.00000 76 6 C 1S -0.00698 0.00846 0.00189 0.00000 0.00014 77 2S -0.00587 -0.00963 -0.01277 0.00000 0.00020 78 2PX 0.00678 -0.01738 -0.00245 0.00000 -0.00031 79 2PY 0.06138 0.01989 0.03579 0.00000 0.00035 80 2PZ 0.00000 0.00000 0.00000 -0.04242 0.00000 81 3S 0.03079 0.00056 -0.00952 0.00000 -0.00179 82 3PX -0.00974 0.00228 -0.00886 0.00000 0.00146 83 3PY 0.00544 0.00178 0.00644 0.00000 0.00149 84 3PZ 0.00000 0.00000 0.00000 -0.04445 0.00000 85 4XX -0.00428 -0.00023 -0.00198 0.00000 0.00020 86 4YY 0.00557 0.00098 0.00423 0.00000 -0.00042 87 4ZZ -0.00010 0.00030 -0.00006 0.00000 0.00006 88 4XY -0.00237 0.00129 -0.00124 0.00000 0.00025 89 4XZ 0.00000 0.00000 0.00000 0.00778 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00171 0.00000 91 7 H 1S -0.05003 0.01114 0.00780 0.00000 -0.00389 92 2S -0.04903 0.02125 0.01923 0.00000 -0.00673 93 8 H 1S 0.10160 0.06740 -0.05013 0.00000 0.00631 94 2S 0.03112 0.05487 -0.04146 0.00000 0.00591 95 9 H 1S -0.05324 -0.00272 -0.01354 0.00000 0.00287 96 2S -0.04886 -0.01111 -0.02356 0.00000 0.00471 97 10 H 1S 0.04200 0.00949 0.02420 0.00000 -0.00079 98 2S 0.04079 0.01221 0.03189 0.00000 -0.00223 99 11 O 1S -0.00138 -0.00070 -0.00089 0.00000 -0.00013 100 2S -0.00051 0.00375 -0.00021 0.00000 0.00031 101 2PX 0.01393 -0.00130 0.00536 -0.00001 0.00031 102 2PY -0.01623 0.00154 0.00032 -0.00001 -0.00122 103 2PZ 0.00001 -0.00001 0.00000 0.07570 0.00000 104 3S -0.01088 0.00269 0.00409 0.00001 0.00091 105 3PX 0.00450 0.00065 0.00582 -0.00001 0.00036 106 3PY -0.00933 0.00265 0.00057 -0.00001 -0.00128 107 3PZ 0.00000 0.00000 0.00000 0.06661 0.00000 108 4XX -0.00041 0.00025 -0.00067 0.00000 0.00003 109 4YY 0.00113 0.00015 -0.00013 0.00000 -0.00003 110 4ZZ 0.00020 -0.00010 -0.00013 0.00000 -0.00001 111 4XY 0.00035 -0.00027 -0.00016 0.00000 0.00003 112 4XZ 0.00000 0.00000 0.00000 -0.00368 0.00000 113 4YZ 0.00000 0.00000 0.00000 -0.00112 0.00000 114 12 H 1S -0.00288 0.00135 -0.00183 0.00000 0.00035 115 2S -0.00652 0.00223 0.00087 -0.00001 0.00043 116 13 C 1S -0.00872 0.00487 0.00589 0.00000 0.00045 117 2S 0.02244 -0.01232 -0.00952 0.00000 -0.00076 118 2PX 0.07677 -0.04021 -0.02703 0.00000 -0.00224 119 2PY 0.00373 -0.00066 0.01224 0.00000 -0.00074 120 2PZ 0.00000 0.00000 0.00000 -0.00118 0.00000 121 3S 0.05402 -0.03768 -0.02183 0.00000 -0.00122 122 3PX 0.04643 -0.02812 -0.01598 0.00000 -0.00157 123 3PY 0.00435 -0.00415 0.00326 0.00000 -0.00038 124 3PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 125 4XX 0.00042 0.00010 0.00055 0.00000 0.00010 126 4YY 0.00042 -0.00040 -0.00116 0.00000 -0.00011 127 4ZZ -0.00278 0.00137 0.00114 0.00000 0.00010 128 4XY 0.00250 -0.00125 -0.00101 0.00000 -0.00014 129 4XZ 0.00000 0.00000 0.00000 -0.00218 0.00000 130 4YZ 0.00000 0.00000 0.00000 -0.00115 0.00000 131 14 H 1S 0.00756 -0.00559 -0.01229 0.00000 -0.00035 132 2S -0.00049 -0.00091 -0.00709 0.00000 -0.00074 133 15 H 1S -0.01822 0.00978 0.00858 0.00488 0.00055 134 2S -0.02090 0.01241 0.01018 0.01356 0.00075 135 16 H 1S -0.01822 0.00978 0.00859 -0.00487 0.00055 136 2S -0.02091 0.01241 0.01019 -0.01356 0.00075 56 57 58 59 60 56 4YY 0.00104 57 4ZZ 0.00016 0.00092 58 4XY -0.00004 0.00026 0.00164 59 4XZ 0.00000 0.00000 0.00000 0.00040 60 4YZ 0.00000 0.00000 0.00000 0.00022 0.00052 61 5 C 1S -0.00658 0.00187 -0.00151 0.00000 0.00000 62 2S 0.01180 -0.00432 0.00258 0.00000 0.00000 63 2PX -0.00433 0.00154 0.01266 0.00000 0.00000 64 2PY -0.00553 0.00613 -0.00271 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00172 0.01228 66 3S 0.00987 -0.00225 0.00482 0.00000 0.00000 67 3PX 0.00043 0.00055 0.00337 0.00000 0.00000 68 3PY -0.00198 0.00130 -0.00103 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00167 0.00840 70 4XX -0.00021 0.00027 0.00035 0.00000 0.00000 71 4YY -0.00003 -0.00047 -0.00025 0.00000 0.00000 72 4ZZ -0.00046 0.00029 -0.00012 0.00000 0.00000 73 4XY -0.00025 -0.00008 0.00116 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00031 75 4YZ 0.00000 0.00000 0.00000 0.00034 0.00008 76 6 C 1S -0.00097 0.00013 0.00197 0.00000 0.00000 77 2S 0.00205 0.00008 -0.00431 0.00000 0.00000 78 2PX 0.00457 -0.00029 -0.00680 0.00000 0.00000 79 2PY -0.00516 0.00023 0.00623 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00429 0.01037 81 3S 0.00266 -0.00012 -0.00483 0.00000 0.00000 82 3PX 0.00052 0.00022 -0.00330 0.00000 0.00000 83 3PY -0.00216 0.00029 0.00150 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00360 0.00714 85 4XX 0.00001 0.00007 0.00023 0.00000 0.00000 86 4YY 0.00012 -0.00016 0.00008 0.00000 0.00000 87 4ZZ -0.00014 0.00004 0.00013 0.00000 0.00000 88 4XY -0.00042 0.00012 0.00022 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00007 0.00032 90 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00029 91 7 H 1S 0.00662 0.00071 0.00667 0.00000 0.00000 92 2S 0.00780 0.00122 0.00442 0.00000 0.00000 93 8 H 1S -0.00058 -0.00609 -0.01499 0.00000 0.00000 94 2S -0.00041 -0.00226 -0.01384 0.00000 0.00000 95 9 H 1S -0.00016 0.00079 0.00880 0.00000 0.00000 96 2S -0.00367 0.00125 0.00802 0.00000 0.00000 97 10 H 1S -0.00152 -0.00019 0.00171 0.00000 0.00000 98 2S -0.00074 -0.00051 0.00270 0.00000 0.00000 99 11 O 1S -0.00014 0.00003 0.00036 0.00000 0.00000 100 2S 0.00024 0.00009 -0.00083 0.00000 0.00000 101 2PX 0.00046 0.00010 -0.00126 0.00000 0.00000 102 2PY 0.00040 -0.00012 0.00105 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00059 -0.00086 104 3S 0.00066 -0.00006 -0.00307 0.00000 0.00000 105 3PX 0.00033 0.00003 -0.00122 0.00000 0.00000 106 3PY 0.00054 -0.00003 0.00111 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00058 -0.00064 108 4XX -0.00011 0.00002 0.00018 0.00000 0.00000 109 4YY 0.00002 0.00002 0.00002 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00004 0.00000 0.00000 111 4XY -0.00006 -0.00001 0.00003 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00002 0.00005 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 114 12 H 1S -0.00046 0.00002 0.00040 0.00000 0.00000 115 2S -0.00058 0.00008 0.00067 0.00000 0.00000 116 13 C 1S 0.00014 -0.00002 -0.00024 0.00000 0.00000 117 2S -0.00032 -0.00020 0.00051 0.00000 0.00000 118 2PX 0.00002 -0.00019 0.00160 0.00000 0.00000 119 2PY 0.00053 0.00021 0.00056 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00137 0.00104 121 3S -0.00147 -0.00086 0.00245 0.00000 0.00000 122 3PX -0.00016 -0.00030 0.00182 0.00000 0.00000 123 3PY 0.00028 0.00001 0.00072 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00007 -0.00027 125 4XX -0.00001 0.00003 -0.00013 0.00000 0.00000 126 4YY 0.00002 -0.00002 0.00011 0.00000 0.00000 127 4ZZ -0.00003 0.00001 -0.00005 0.00000 0.00000 128 4XY 0.00002 -0.00002 0.00010 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 -0.00041 -0.00037 130 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 131 14 H 1S -0.00021 -0.00022 0.00035 0.00000 0.00000 132 2S 0.00042 -0.00009 0.00076 0.00000 0.00000 133 15 H 1S -0.00006 0.00006 -0.00046 0.00148 0.00129 134 2S 0.00009 0.00015 -0.00078 0.00240 0.00224 135 16 H 1S -0.00006 0.00006 -0.00046 -0.00148 -0.00129 136 2S 0.00009 0.00015 -0.00078 -0.00240 -0.00224 61 62 63 64 65 61 5 C 1S 2.05265 62 2S -0.06331 0.32921 63 2PX -0.00069 -0.00396 0.42160 64 2PY 0.00054 -0.00459 0.00238 0.42211 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32853 66 3S -0.16974 0.25970 0.00247 0.00355 0.00000 67 3PX -0.00221 0.02326 0.12685 -0.00667 0.00000 68 3PY -0.00013 0.00790 -0.00180 0.12448 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.22080 70 4XX -0.02007 0.00204 0.00997 0.01614 0.00000 71 4YY -0.01707 -0.00308 -0.00272 -0.01235 0.00000 72 4ZZ -0.01114 -0.01623 -0.00042 -0.00049 0.00000 73 4XY -0.00182 0.00310 0.01807 -0.00525 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00713 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00274 76 6 C 1S 0.01730 -0.03533 0.06523 -0.04798 0.00000 77 2S -0.03508 0.06207 -0.13227 0.10413 0.00000 78 2PX -0.06325 0.13104 -0.19538 0.16232 0.00000 79 2PY 0.04837 -0.09572 0.15834 -0.10409 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.21604 81 3S 0.00835 0.02071 -0.11860 0.03329 0.00000 82 3PX -0.01045 0.02487 -0.04787 0.07979 0.00000 83 3PY 0.00242 -0.02398 0.03490 0.00164 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.14078 85 4XX -0.00297 0.00419 0.00886 0.00650 0.00000 86 4YY -0.00061 0.00026 -0.00422 -0.01152 0.00000 87 4ZZ 0.00185 -0.00433 0.00539 -0.00287 0.00000 88 4XY 0.00521 -0.01032 0.00984 -0.00214 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00960 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00763 91 7 H 1S -0.00875 0.02025 -0.00749 -0.03365 0.00000 92 2S -0.01486 0.03144 -0.02013 -0.06809 0.00000 93 8 H 1S 0.01281 -0.02734 -0.01491 0.04533 0.00000 94 2S 0.01678 -0.03030 -0.03600 0.09003 0.00000 95 9 H 1S -0.06046 0.11479 0.24629 0.10685 0.00001 96 2S -0.01462 0.02775 0.22021 0.09903 0.00001 97 10 H 1S 0.01221 -0.02556 0.02096 -0.04137 0.00000 98 2S 0.01446 -0.02540 0.03466 -0.08540 0.00000 99 11 O 1S 0.00219 -0.00443 0.00896 -0.00540 0.00000 100 2S -0.00431 0.00889 -0.01718 0.01257 0.00000 101 2PX -0.00836 0.02135 -0.03078 0.01985 0.00000 102 2PY 0.00110 -0.00744 0.01323 -0.00632 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01132 104 3S -0.01440 0.02830 -0.06823 0.03273 0.00000 105 3PX -0.00557 0.01467 -0.02595 0.00895 0.00000 106 3PY 0.00195 -0.00660 0.01545 -0.01113 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00645 108 4XX 0.00134 -0.00293 0.00544 -0.00250 0.00000 109 4YY 0.00000 0.00020 0.00027 0.00034 0.00000 110 4ZZ 0.00020 -0.00059 0.00146 -0.00005 0.00000 111 4XY 0.00034 -0.00096 0.00107 -0.00059 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00015 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00189 114 12 H 1S 0.00420 -0.00938 0.01449 -0.00935 0.00000 115 2S 0.00461 -0.01072 0.02359 -0.01167 0.00000 116 13 C 1S 0.00033 -0.00053 0.00155 -0.00116 0.00000 117 2S -0.00036 0.00055 -0.00150 0.00236 0.00000 118 2PX -0.00123 0.00356 -0.00540 -0.00028 0.00000 119 2PY -0.00201 0.00528 -0.00538 -0.00321 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.01660 121 3S 0.00343 -0.00403 -0.00764 0.00609 0.00000 122 3PX 0.00008 0.00120 -0.00323 -0.00504 0.00000 123 3PY -0.00090 0.00321 -0.00754 0.00344 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00689 125 4XX -0.00001 0.00013 -0.00037 -0.00003 0.00000 126 4YY 0.00018 -0.00037 0.00074 -0.00049 0.00000 127 4ZZ 0.00012 -0.00025 0.00024 0.00030 0.00000 128 4XY 0.00002 0.00003 -0.00015 -0.00005 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00703 130 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00109 131 14 H 1S 0.00090 -0.00255 0.00291 -0.00013 0.00000 132 2S 0.00006 -0.00036 0.00222 -0.00455 -0.00001 133 15 H 1S -0.00005 -0.00007 0.00004 0.00080 0.02373 134 2S -0.00009 0.00016 0.00033 -0.00109 0.04317 135 16 H 1S -0.00005 -0.00007 0.00004 0.00080 -0.02372 136 2S -0.00009 0.00016 0.00033 -0.00109 -0.04316 66 67 68 69 70 66 3S 0.22936 67 3PX 0.01673 0.04361 68 3PY 0.00722 -0.00325 0.04143 69 3PZ 0.00000 0.00000 0.00000 0.14960 70 4XX 0.00425 0.00240 0.00414 0.00000 0.00151 71 4YY -0.00382 -0.00068 -0.00311 0.00000 -0.00072 72 4ZZ -0.01172 -0.00115 -0.00057 0.00000 -0.00006 73 4XY 0.00424 0.00473 -0.00107 0.00000 0.00042 74 4XZ 0.00000 0.00000 0.00000 -0.00455 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00176 0.00000 76 6 C 1S 0.00348 0.00625 -0.01028 0.00000 -0.00285 77 2S 0.02573 -0.03233 0.02170 0.00000 0.00466 78 2PX 0.09156 -0.04693 0.06600 0.00000 -0.00614 79 2PY -0.11773 0.05178 -0.02356 0.00000 -0.00995 80 2PZ 0.00000 0.00000 0.00000 0.14057 0.00000 81 3S -0.01371 -0.02167 0.00007 0.00000 0.00081 82 3PX 0.01075 -0.01168 0.02665 0.00000 -0.00128 83 3PY -0.02845 0.00962 0.00370 0.00000 -0.00123 84 3PZ 0.00000 0.00000 0.00000 0.09239 0.00000 85 4XX 0.00565 0.00248 0.00197 0.00000 0.00088 86 4YY -0.00288 -0.00049 -0.00317 0.00000 -0.00103 87 4ZZ -0.00238 0.00128 -0.00047 0.00000 -0.00017 88 4XY -0.00851 0.00215 -0.00178 0.00000 0.00028 89 4XZ 0.00000 0.00000 0.00000 0.00693 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00485 0.00000 91 7 H 1S 0.03956 0.00658 -0.02506 0.00000 -0.00172 92 2S 0.04240 0.00528 -0.03581 0.00000 -0.00350 93 8 H 1S -0.05368 0.00091 0.01315 0.00000 -0.00092 94 2S -0.04708 -0.00621 0.02525 0.00000 0.00076 95 9 H 1S 0.10199 0.07830 0.03303 0.00000 0.01216 96 2S 0.03256 0.06148 0.02820 0.00000 0.01134 97 10 H 1S -0.05781 0.01320 -0.01075 0.00000 -0.00636 98 2S -0.04794 0.01513 -0.02309 0.00000 -0.00808 99 11 O 1S -0.01483 0.00755 -0.00746 0.00000 0.00040 100 2S 0.03682 -0.01740 0.01593 0.00000 -0.00082 101 2PX 0.03882 -0.01277 0.02807 0.00000 -0.00279 102 2PY -0.00319 -0.00747 -0.01395 0.00000 0.00089 103 2PZ -0.00001 0.00000 0.00000 -0.01061 0.00000 104 3S 0.05744 -0.03716 0.02560 0.00000 -0.00176 105 3PX 0.02337 -0.00962 0.01561 0.00000 -0.00159 106 3PY -0.00236 -0.00236 -0.01149 0.00000 0.00027 107 3PZ -0.00001 0.00000 0.00000 -0.00516 0.00000 108 4XX -0.00174 0.00114 -0.00158 0.00000 0.00040 109 4YY -0.00055 0.00111 0.00069 0.00000 -0.00019 110 4ZZ -0.00104 0.00055 -0.00038 0.00000 0.00003 111 4XY -0.00208 0.00058 -0.00101 0.00000 0.00009 112 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00166 0.00000 114 12 H 1S -0.01237 0.00623 -0.00767 0.00000 0.00141 115 2S -0.01480 0.00848 -0.00838 0.00000 0.00172 116 13 C 1S -0.00415 0.00133 0.00017 0.00000 -0.00029 117 2S 0.00455 -0.00011 0.00213 0.00000 0.00065 118 2PX 0.00235 0.00963 -0.00117 0.00000 0.00102 119 2PY 0.00168 0.00112 0.00978 0.00000 0.00032 120 2PZ 0.00000 0.00000 0.00000 0.01722 0.00000 121 3S 0.00443 -0.00464 0.00414 0.00000 0.00235 122 3PX 0.00331 0.00341 -0.00251 0.00000 0.00112 123 3PY 0.00263 -0.00055 0.00667 0.00000 0.00044 124 3PZ 0.00000 0.00000 0.00000 -0.00210 0.00000 125 4XX -0.00024 0.00029 0.00042 0.00000 0.00001 126 4YY -0.00007 0.00017 -0.00103 0.00000 -0.00006 127 4ZZ -0.00008 -0.00049 0.00041 0.00000 0.00002 128 4XY -0.00020 0.00035 -0.00015 0.00000 -0.00005 129 4XZ 0.00000 0.00000 0.00000 -0.00569 0.00000 130 4YZ 0.00000 0.00000 0.00000 -0.00071 0.00000 131 14 H 1S 0.00131 -0.00014 -0.00743 0.00000 -0.00020 132 2S 0.00158 0.00116 -0.00850 -0.00001 -0.00085 133 15 H 1S 0.00099 -0.00313 0.00332 0.02060 0.00003 134 2S 0.00017 -0.00218 0.00214 0.03470 -0.00011 135 16 H 1S 0.00099 -0.00313 0.00333 -0.02060 0.00003 136 2S 0.00017 -0.00218 0.00214 -0.03469 -0.00011 71 72 73 74 75 71 4YY 0.00107 72 4ZZ 0.00027 0.00094 73 4XY -0.00015 -0.00019 0.00145 74 4XZ 0.00000 0.00000 0.00000 0.00034 75 4YZ 0.00000 0.00000 0.00000 -0.00022 0.00073 76 6 C 1S -0.00061 0.00187 0.00551 0.00000 0.00000 77 2S -0.00050 -0.00430 -0.01078 0.00000 0.00000 78 2PX 0.00110 -0.00502 -0.01000 0.00000 0.00000 79 2PY 0.01247 0.00462 0.00345 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01064 0.00939 81 3S 0.00155 -0.00171 -0.01063 0.00000 0.00000 82 3PX 0.00022 -0.00102 -0.00397 0.00000 0.00000 83 3PY 0.00269 0.00105 0.00028 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00737 0.00745 85 4XX -0.00065 -0.00020 0.00051 0.00000 0.00000 86 4YY 0.00095 0.00000 -0.00026 0.00000 0.00000 87 4ZZ -0.00002 0.00028 0.00041 0.00000 0.00000 88 4XY -0.00001 0.00041 0.00029 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00041 90 4YZ 0.00000 0.00000 0.00000 0.00029 -0.00007 91 7 H 1S -0.00080 -0.00013 -0.00187 0.00000 0.00000 92 2S 0.00014 -0.00052 -0.00248 0.00000 0.00000 93 8 H 1S 0.00370 0.00076 -0.00866 0.00000 0.00000 94 2S 0.00038 0.00124 -0.00953 0.00000 0.00000 95 9 H 1S -0.00632 -0.00612 0.01163 0.00000 0.00000 96 2S -0.00571 -0.00225 0.01073 0.00000 0.00000 97 10 H 1S 0.00860 0.00087 -0.00285 0.00000 0.00000 98 2S 0.00846 0.00119 -0.00015 0.00000 0.00000 99 11 O 1S 0.00010 0.00022 0.00025 0.00000 0.00000 100 2S -0.00007 -0.00025 -0.00054 0.00000 0.00000 101 2PX 0.00086 0.00020 -0.00078 0.00000 0.00000 102 2PY 0.00011 -0.00095 0.00004 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00394 -0.00588 104 3S -0.00037 -0.00122 -0.00247 0.00000 0.00000 105 3PX 0.00030 -0.00001 -0.00077 0.00000 0.00000 106 3PY 0.00031 -0.00047 0.00025 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00356 -0.00523 108 4XX -0.00014 0.00006 0.00020 0.00000 0.00000 109 4YY 0.00009 0.00009 0.00002 0.00000 0.00000 110 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00000 111 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00031 113 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00010 114 12 H 1S -0.00060 0.00018 0.00053 0.00000 0.00000 115 2S -0.00061 0.00018 0.00084 0.00000 0.00000 116 13 C 1S 0.00008 0.00001 -0.00029 0.00000 0.00000 117 2S -0.00019 0.00001 0.00061 0.00000 0.00000 118 2PX -0.00037 0.00019 0.00130 0.00000 0.00000 119 2PY -0.00046 0.00008 -0.00009 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00032 0.00011 121 3S -0.00089 -0.00004 0.00245 0.00000 0.00000 122 3PX -0.00048 0.00002 0.00143 0.00000 0.00000 123 3PY -0.00051 0.00007 0.00002 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00057 -0.00035 125 4XX -0.00004 0.00002 -0.00008 0.00000 0.00000 126 4YY 0.00007 0.00000 0.00008 0.00000 0.00000 127 4ZZ -0.00002 0.00000 -0.00003 0.00000 0.00000 128 4XY 0.00005 0.00001 0.00007 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00004 130 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00006 131 14 H 1S 0.00039 -0.00005 0.00046 0.00000 0.00000 132 2S 0.00065 -0.00002 0.00019 0.00000 0.00000 133 15 H 1S -0.00012 -0.00004 -0.00034 0.00022 -0.00005 134 2S -0.00012 -0.00002 -0.00062 0.00023 -0.00025 135 16 H 1S -0.00012 -0.00004 -0.00034 -0.00022 0.00005 136 2S -0.00012 -0.00002 -0.00062 -0.00023 0.00025 76 77 78 79 80 76 6 C 1S 2.05243 77 2S -0.06179 0.32501 78 2PX -0.00150 0.00498 0.41243 79 2PY -0.00203 -0.00341 -0.00610 0.42338 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.35122 81 3S -0.17236 0.26326 -0.03277 0.02352 -0.00001 82 3PX 0.00136 0.00177 0.14152 0.01088 0.00000 83 3PY -0.00548 0.02994 0.00123 0.11010 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.24706 85 4XX -0.01687 -0.00343 -0.00743 -0.01168 0.00000 86 4YY -0.02077 0.00305 0.00694 0.01979 0.00000 87 4ZZ -0.01134 -0.01596 0.00051 -0.00063 0.00000 88 4XY -0.00005 -0.00012 -0.01506 0.00475 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00147 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00875 91 7 H 1S -0.00055 0.00099 0.00041 -0.00513 0.00000 92 2S 0.00255 -0.00486 0.00548 -0.00337 0.00000 93 8 H 1S -0.00835 0.01956 0.02633 -0.02236 0.00000 94 2S -0.01383 0.02989 0.04952 -0.04718 0.00000 95 9 H 1S 0.01325 -0.02788 -0.04453 0.01002 0.00000 96 2S 0.01780 -0.03223 -0.08830 0.01311 0.00000 97 10 H 1S -0.06076 0.11445 0.02916 0.26620 0.00001 98 2S -0.01197 0.02235 0.03530 0.23636 0.00001 99 11 O 1S -0.00494 0.00953 -0.01888 0.00460 0.00000 100 2S 0.01194 -0.02260 0.04121 -0.00869 0.00000 101 2PX 0.01765 -0.03651 0.06184 -0.00072 0.00001 102 2PY 0.00425 -0.00866 0.00025 -0.00137 0.00001 103 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10341 104 3S 0.01753 -0.03075 0.10746 -0.04001 -0.00001 105 3PX 0.00836 -0.01737 0.03510 -0.00941 0.00001 106 3PY 0.00483 -0.01062 -0.00396 0.00630 0.00001 107 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.09659 108 4XX -0.00204 0.00430 -0.01350 -0.00131 0.00000 109 4YY 0.00065 -0.00133 0.00283 0.00324 0.00000 110 4ZZ 0.00028 -0.00074 -0.00067 0.00056 0.00000 111 4XY -0.00074 0.00168 -0.00128 0.00138 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00674 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00173 114 12 H 1S -0.01060 0.02217 -0.04008 -0.00137 0.00001 115 2S -0.01129 0.02319 -0.05520 -0.00064 0.00001 116 13 C 1S 0.00135 -0.00377 0.00603 0.00477 0.00000 117 2S -0.00318 0.00677 -0.01402 -0.00944 0.00000 118 2PX -0.00770 0.01696 -0.03166 -0.01766 0.00000 119 2PY -0.00425 0.00887 -0.01567 -0.01028 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00383 121 3S -0.00993 0.02120 -0.04902 -0.03553 -0.00001 122 3PX -0.00682 0.01445 -0.03496 -0.01892 0.00000 123 3PY -0.00361 0.00862 -0.00909 -0.01215 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01827 125 4XX -0.00024 0.00044 -0.00056 -0.00057 0.00000 126 4YY 0.00041 -0.00101 0.00095 0.00138 0.00000 127 4ZZ 0.00002 -0.00019 0.00001 -0.00020 0.00000 128 4XY 0.00033 -0.00062 0.00094 0.00060 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00049 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 131 14 H 1S 0.00224 -0.00475 0.00685 0.00625 0.00000 132 2S 0.00374 -0.00792 0.01614 0.01506 0.00000 133 15 H 1S 0.00018 -0.00052 0.00112 -0.00108 0.00035 134 2S 0.00036 -0.00098 0.00185 -0.00001 0.00554 135 16 H 1S 0.00018 -0.00052 0.00112 -0.00108 -0.00035 136 2S 0.00036 -0.00098 0.00185 -0.00001 -0.00554 81 82 83 84 85 81 3S 0.27547 82 3PX -0.02137 0.06010 83 3PY 0.02261 0.00393 0.03871 84 3PZ 0.00000 0.00000 0.00000 0.17629 85 4XX -0.00360 -0.00282 -0.00233 0.00000 0.00123 86 4YY 0.00431 0.00271 0.00456 0.00000 -0.00095 87 4ZZ -0.01164 0.00017 -0.00165 0.00000 0.00029 88 4XY 0.00010 -0.00342 0.00116 0.00000 0.00014 89 4XZ 0.00000 0.00000 0.00000 -0.00119 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00584 0.00000 91 7 H 1S 0.01591 -0.00288 -0.00555 0.00000 -0.00049 92 2S 0.00857 0.00187 -0.01114 0.00000 -0.00159 93 8 H 1S 0.03653 0.02773 -0.00730 0.00000 0.00016 94 2S 0.03350 0.03531 -0.00867 0.00000 0.00059 95 9 H 1S -0.05667 -0.00728 0.00736 0.00000 0.00930 96 2S -0.05367 -0.01941 0.00858 0.00000 0.00799 97 10 H 1S 0.10886 0.01818 0.07807 0.00000 -0.00990 98 2S 0.02351 0.02082 0.05756 0.00000 -0.00944 99 11 O 1S 0.02987 -0.00038 -0.00412 0.00000 -0.00139 100 2S -0.07050 -0.00011 0.01654 0.00000 0.00263 101 2PX -0.07658 0.01538 0.01224 0.00001 0.00713 102 2PY -0.08594 0.02735 -0.03371 0.00001 -0.00533 103 2PZ 0.00001 0.00000 0.00000 -0.09963 0.00000 104 3S -0.11744 0.02748 0.01047 -0.00001 0.00194 105 3PX -0.03770 0.00681 0.00676 0.00001 0.00400 106 3PY -0.05824 0.01591 -0.02156 0.00001 -0.00345 107 3PZ 0.00001 0.00000 0.00000 -0.08750 0.00000 108 4XX 0.00472 -0.00516 0.00002 0.00000 0.00017 109 4YY 0.00442 -0.00024 0.00218 0.00000 0.00018 110 4ZZ -0.00018 0.00032 -0.00111 0.00000 -0.00016 111 4XY 0.00518 -0.00091 0.00000 0.00000 -0.00049 112 4XZ 0.00000 0.00000 0.00000 0.00493 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00255 0.00000 114 12 H 1S 0.05504 -0.02326 0.00732 0.00001 -0.00108 115 2S 0.04457 -0.02211 0.00142 0.00001 -0.00042 116 13 C 1S -0.00443 0.00416 0.00074 0.00000 -0.00009 117 2S 0.01652 -0.01337 -0.00438 0.00000 0.00043 118 2PX 0.06887 -0.02862 -0.02087 0.00000 0.00079 119 2PY 0.04901 -0.03186 -0.01367 0.00000 0.00061 120 2PZ 0.00000 0.00000 0.00000 -0.00478 0.00000 121 3S 0.04697 -0.03697 -0.01572 -0.00001 0.00122 122 3PX 0.04543 -0.02519 -0.01421 0.00000 0.00072 123 3PY 0.03766 -0.02050 -0.00647 0.00000 0.00068 124 3PZ 0.00000 0.00000 0.00000 -0.01338 0.00000 125 4XX 0.00190 -0.00102 -0.00040 0.00000 0.00003 126 4YY -0.00275 0.00194 0.00050 0.00000 -0.00007 127 4ZZ -0.00165 0.00005 0.00040 0.00000 0.00002 128 4XY 0.00067 0.00025 -0.00087 0.00000 -0.00005 129 4XZ 0.00000 0.00000 0.00000 -0.00044 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00017 0.00000 131 14 H 1S -0.02506 0.01665 0.00634 0.00000 -0.00045 132 2S -0.02181 0.01878 0.00762 0.00000 -0.00081 133 15 H 1S -0.00705 -0.00188 0.00319 -0.00050 0.00009 134 2S -0.00766 -0.00002 0.00411 0.00244 0.00008 135 16 H 1S -0.00704 -0.00189 0.00319 0.00050 0.00009 136 2S -0.00766 -0.00002 0.00411 -0.00243 0.00009 86 87 88 89 90 86 4YY 0.00181 87 4ZZ -0.00010 0.00092 88 4XY -0.00006 -0.00002 0.00091 89 4XZ 0.00000 0.00000 0.00000 0.00068 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00028 91 7 H 1S 0.00111 0.00007 -0.00011 0.00000 0.00000 92 2S 0.00305 0.00000 0.00010 0.00000 0.00000 93 8 H 1S -0.00257 -0.00009 0.00058 0.00000 0.00000 94 2S -0.00374 -0.00037 -0.00027 0.00000 0.00000 95 9 H 1S -0.00654 0.00079 0.00184 0.00000 0.00000 96 2S -0.00689 0.00130 0.00454 0.00000 0.00000 97 10 H 1S 0.01585 -0.00597 0.00190 0.00000 0.00000 98 2S 0.01489 -0.00185 0.00159 0.00000 0.00000 99 11 O 1S 0.00013 -0.00045 0.00105 0.00000 0.00000 100 2S -0.00074 0.00130 -0.00255 0.00000 0.00000 101 2PX -0.00316 0.00086 -0.00442 0.00000 0.00000 102 2PY 0.00475 -0.00002 0.00285 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 -0.00213 0.00259 104 3S -0.00006 0.00157 -0.00490 0.00000 0.00000 105 3PX -0.00205 0.00038 -0.00279 0.00000 0.00000 106 3PY 0.00337 0.00019 0.00212 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 -0.00044 0.00241 108 4XX -0.00026 -0.00018 0.00044 0.00000 0.00000 109 4YY -0.00005 0.00008 -0.00012 0.00000 0.00000 110 4ZZ 0.00004 0.00004 0.00003 0.00000 0.00000 111 4XY 0.00018 0.00001 0.00005 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 -0.00026 -0.00015 113 4YZ 0.00000 0.00000 0.00000 0.00035 -0.00005 114 12 H 1S -0.00038 -0.00046 0.00123 0.00000 0.00000 115 2S -0.00065 -0.00088 0.00189 0.00000 0.00000 116 13 C 1S 0.00061 -0.00009 0.00039 0.00000 0.00000 117 2S -0.00131 -0.00016 -0.00057 0.00000 0.00000 118 2PX -0.00254 -0.00017 -0.00129 0.00000 0.00000 119 2PY -0.00153 -0.00020 -0.00133 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00184 0.00031 121 3S -0.00368 -0.00053 -0.00085 0.00000 0.00000 122 3PX -0.00212 -0.00028 -0.00063 0.00000 0.00000 123 3PY -0.00155 -0.00015 -0.00103 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00070 0.00048 125 4XX -0.00010 0.00000 -0.00010 0.00000 0.00000 126 4YY 0.00019 0.00003 0.00016 0.00000 0.00000 127 4ZZ -0.00001 0.00000 0.00002 0.00000 0.00000 128 4XY 0.00009 0.00002 0.00004 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 -0.00054 -0.00005 130 4YZ 0.00000 0.00000 0.00000 -0.00009 -0.00001 131 14 H 1S 0.00095 0.00011 0.00085 0.00000 0.00000 132 2S 0.00177 0.00021 0.00087 0.00000 0.00000 133 15 H 1S -0.00010 -0.00006 -0.00011 0.00198 0.00022 134 2S 0.00000 -0.00003 -0.00011 0.00285 0.00021 135 16 H 1S -0.00010 -0.00006 -0.00011 -0.00198 -0.00022 136 2S -0.00001 -0.00003 -0.00011 -0.00285 -0.00021 91 92 93 94 95 91 7 H 1S 0.21812 92 2S 0.17519 0.16429 93 8 H 1S -0.02184 -0.02242 0.21719 94 2S -0.02211 -0.02254 0.17332 0.15750 95 9 H 1S -0.01083 -0.02446 -0.02163 -0.02253 0.21758 96 2S -0.02412 -0.03999 -0.02220 -0.02276 0.17217 97 10 H 1S 0.00140 0.00580 -0.00996 -0.02132 -0.02228 98 2S 0.00763 0.02053 -0.02149 -0.03497 -0.02405 99 11 O 1S 0.00170 0.00191 -0.00111 -0.00230 0.00294 100 2S -0.00336 -0.00403 0.00351 0.00501 -0.00511 101 2PX -0.00702 -0.01400 0.00262 0.00673 -0.01095 102 2PY 0.01640 0.03316 -0.00277 -0.00433 0.00532 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.01389 -0.00912 0.00541 0.01645 -0.02385 105 3PX -0.00634 -0.01118 0.00179 0.00638 -0.01046 106 3PY 0.01774 0.02908 -0.00231 -0.00540 0.00445 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00004 -0.00051 -0.00014 -0.00079 0.00225 109 4YY 0.00021 -0.00018 0.00012 -0.00023 -0.00013 110 4ZZ 0.00047 0.00037 0.00034 0.00021 0.00062 111 4XY -0.00034 -0.00061 0.00004 -0.00007 0.00032 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00244 -0.00617 -0.00090 -0.00241 0.00559 115 2S -0.00161 -0.00570 -0.00212 -0.00282 0.01006 116 13 C 1S 0.00723 0.00562 0.00248 0.00518 -0.00101 117 2S -0.01498 -0.01189 -0.00443 -0.00880 0.00256 118 2PX -0.02811 -0.03902 -0.01193 -0.02577 0.00316 119 2PY 0.00569 -0.01839 -0.00397 -0.00272 -0.00112 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.03392 -0.03701 -0.02219 -0.03289 0.00578 122 3PX -0.01486 -0.02234 -0.01518 -0.02415 0.00280 123 3PY 0.00899 -0.00729 -0.00416 -0.00418 -0.00098 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX -0.00078 -0.00239 0.00071 0.00119 -0.00028 126 4YY 0.00066 0.00269 -0.00066 -0.00132 0.00017 127 4ZZ 0.00062 0.00046 0.00040 0.00095 0.00007 128 4XY -0.00047 -0.00007 -0.00066 -0.00144 -0.00004 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00368 0.01449 -0.00264 -0.00669 0.00111 132 2S 0.01375 0.02822 -0.00419 -0.00772 -0.00127 133 15 H 1S 0.00424 0.00325 0.00306 0.00721 -0.00043 134 2S 0.00684 0.00412 0.00579 0.01098 -0.00144 135 16 H 1S 0.00424 0.00324 0.00306 0.00721 -0.00043 136 2S 0.00684 0.00412 0.00579 0.01098 -0.00144 96 97 98 99 100 96 2S 0.15587 97 10 H 1S -0.02407 0.21573 98 2S -0.02626 0.16774 0.15572 99 11 O 1S 0.00448 0.00576 -0.00202 2.07428 100 2S -0.00848 -0.01322 0.00081 -0.17675 0.50172 101 2PX -0.02568 -0.02069 -0.01399 -0.00395 0.00379 102 2PY 0.01183 0.00719 0.05881 -0.04138 0.08973 103 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00002 104 3S -0.03027 -0.02862 0.00005 -0.23383 0.57756 105 3PX -0.01849 -0.01586 -0.01420 0.00006 0.00255 106 3PY 0.00811 0.00736 0.04285 -0.03240 0.07072 107 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 108 4XX 0.00363 -0.00034 -0.00157 -0.02210 0.01240 109 4YY -0.00086 0.00134 -0.00121 -0.01253 -0.00952 110 4ZZ 0.00072 0.00007 0.00076 -0.01191 -0.01017 111 4XY 0.00099 0.00177 0.00079 -0.00176 0.00403 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.01158 0.00551 -0.01198 -0.03313 0.07609 115 2S 0.01560 0.00439 -0.00865 0.01405 -0.03523 116 13 C 1S -0.00214 0.00332 0.00521 -0.00104 0.00147 117 2S 0.00447 -0.00683 -0.00928 0.00161 -0.00219 118 2PX 0.00455 -0.01223 -0.02131 0.00203 -0.00178 119 2PY -0.00367 -0.00830 -0.01253 0.00485 -0.00859 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.01602 -0.02339 -0.03090 0.00283 -0.00973 122 3PX 0.00650 -0.01238 -0.01863 0.00086 -0.00201 123 3PY -0.00165 -0.00827 -0.01533 0.00565 -0.00991 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX -0.00052 -0.00051 -0.00092 -0.00009 0.00025 126 4YY 0.00034 0.00103 0.00169 -0.00022 0.00050 127 4ZZ 0.00014 -0.00019 0.00001 -0.00003 0.00019 128 4XY -0.00007 0.00039 0.00093 0.00017 -0.00037 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00323 0.00527 0.00848 -0.00169 0.00282 132 2S -0.00151 0.01137 0.01473 0.00081 -0.00233 133 15 H 1S -0.00070 -0.00103 -0.00055 0.00083 -0.00193 134 2S -0.00250 -0.00033 -0.00044 -0.00108 0.00281 135 16 H 1S -0.00070 -0.00103 -0.00055 0.00083 -0.00193 136 2S -0.00250 -0.00033 -0.00044 -0.00107 0.00281 101 102 103 104 105 101 2PX 0.54248 102 2PY 0.02018 0.67930 103 2PZ -0.00003 -0.00003 0.80724 104 3S 0.06142 0.20395 0.00006 0.70657 105 3PX 0.28477 -0.01773 -0.00004 0.03136 0.15246 106 3PY 0.01550 0.44884 -0.00003 0.14411 -0.01123 107 3PZ -0.00004 -0.00003 0.59695 0.00004 -0.00004 108 4XX -0.01526 0.00438 0.00000 0.01124 -0.00820 109 4YY -0.00313 -0.04321 0.00000 -0.01756 -0.00013 110 4ZZ 0.00062 0.01133 -0.00001 -0.00977 -0.00026 111 4XY -0.03458 -0.00570 0.00000 0.00030 -0.01784 112 4XZ -0.00001 0.00000 -0.00603 0.00000 0.00000 113 4YZ 0.00000 -0.00001 -0.03888 0.00000 0.00000 114 12 H 1S -0.26939 -0.17659 -0.00006 0.02853 -0.13277 115 2S -0.13668 -0.07705 -0.00004 -0.07117 -0.06709 116 13 C 1S -0.00245 -0.00931 0.00000 0.00729 -0.00145 117 2S 0.00865 0.02712 0.00000 -0.00932 0.00658 118 2PX -0.02441 0.00552 0.00000 -0.02694 -0.02763 119 2PY 0.01560 0.03926 0.00000 -0.03935 0.01582 120 2PZ -0.00001 0.00000 -0.01012 0.00000 -0.00001 121 3S -0.01289 0.04077 0.00003 -0.03291 -0.00791 122 3PX -0.02324 0.00761 -0.00001 -0.02047 -0.02051 123 3PY -0.01070 -0.03412 0.00003 -0.03832 0.00051 124 3PZ -0.00001 -0.00001 -0.02428 0.00000 0.00000 125 4XX 0.00141 0.00201 0.00000 0.00021 0.00088 126 4YY -0.00293 -0.00264 0.00000 0.00131 -0.00231 127 4ZZ 0.00235 0.00237 0.00000 0.00074 0.00195 128 4XY -0.00076 0.00214 0.00000 -0.00103 -0.00116 129 4XZ 0.00000 0.00000 -0.00430 0.00000 0.00000 130 4YZ 0.00000 0.00000 -0.00010 0.00000 0.00000 131 14 H 1S -0.01329 -0.01770 0.00000 0.01720 -0.01238 132 2S -0.02402 -0.04568 0.00001 0.00388 -0.01693 133 15 H 1S 0.01458 0.01272 0.00589 -0.00134 0.01526 134 2S 0.01055 0.00117 0.05709 0.00553 0.01200 135 16 H 1S 0.01459 0.01273 -0.00589 -0.00135 0.01528 136 2S 0.01057 0.00117 -0.05711 0.00551 0.01203 106 107 108 109 110 106 3PY 0.29802 107 3PZ -0.00003 0.44446 108 4XX 0.00320 0.00000 0.00143 109 4YY -0.02831 0.00000 -0.00036 0.00313 110 4ZZ 0.00722 -0.00001 -0.00005 -0.00054 0.00064 111 4XY -0.00390 0.00000 0.00104 0.00039 -0.00015 112 4XZ 0.00000 -0.00521 0.00000 0.00000 0.00000 113 4YZ 0.00000 -0.02817 0.00000 0.00000 0.00000 114 12 H 1S -0.11525 -0.00004 0.00968 0.01116 -0.00527 115 2S -0.05201 -0.00002 0.00428 0.00495 -0.00060 116 13 C 1S -0.00712 0.00000 -0.00054 0.00022 -0.00072 117 2S 0.01968 0.00000 0.00090 -0.00151 0.00114 118 2PX 0.00782 0.00000 0.00342 -0.00056 0.00066 119 2PY 0.03229 0.00000 0.00107 -0.00089 0.00198 120 2PZ 0.00000 -0.00235 0.00000 0.00000 0.00000 121 3S 0.02930 0.00002 0.00354 -0.00284 0.00222 122 3PX 0.00723 -0.00001 0.00301 -0.00096 0.00071 123 3PY -0.01907 0.00003 0.00088 0.00302 0.00019 124 3PZ -0.00001 -0.01512 0.00000 0.00000 0.00000 125 4XX 0.00135 0.00000 0.00006 -0.00019 0.00007 126 4YY -0.00181 0.00000 -0.00006 0.00022 -0.00016 127 4ZZ 0.00149 0.00000 -0.00007 -0.00015 0.00006 128 4XY 0.00177 0.00000 -0.00004 0.00003 0.00000 129 4XZ 0.00000 -0.00428 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.00020 0.00000 0.00000 0.00000 131 14 H 1S -0.01427 0.00000 -0.00047 0.00063 -0.00099 132 2S -0.03146 0.00000 -0.00101 0.00315 -0.00158 133 15 H 1S 0.00842 0.00891 -0.00053 -0.00057 0.00057 134 2S 0.00016 0.04809 -0.00039 -0.00022 0.00013 135 16 H 1S 0.00843 -0.00891 -0.00053 -0.00057 0.00057 136 2S 0.00016 -0.04810 -0.00039 -0.00022 0.00013 111 112 113 114 115 111 4XY 0.00240 112 4XZ 0.00000 0.00024 113 4YZ 0.00000 0.00015 0.00199 114 12 H 1S 0.01934 0.00001 0.00001 0.19744 115 2S 0.00903 0.00000 0.00000 0.08488 0.05200 116 13 C 1S -0.00005 0.00000 0.00000 0.00095 -0.00315 117 2S -0.00039 0.00000 0.00000 -0.00574 0.00546 118 2PX 0.00210 0.00000 0.00000 0.00586 -0.01056 119 2PY -0.00014 0.00000 0.00000 -0.00045 0.02536 120 2PZ 0.00000 -0.00142 0.00010 0.00000 -0.00001 121 3S 0.00145 0.00000 0.00000 0.00339 0.01438 122 3PX 0.00194 0.00000 0.00000 0.00838 -0.00056 123 3PY 0.00159 0.00000 0.00000 0.02319 0.02424 124 3PZ 0.00000 -0.00072 0.00104 0.00001 0.00000 125 4XX -0.00003 0.00000 0.00000 -0.00074 0.00008 126 4YY 0.00007 0.00000 0.00000 0.00094 -0.00138 127 4ZZ -0.00014 0.00000 0.00000 -0.00102 0.00078 128 4XY -0.00004 0.00000 0.00000 -0.00069 -0.00107 129 4XZ 0.00000 0.00027 0.00005 0.00000 0.00000 130 4YZ 0.00000 0.00002 -0.00007 0.00000 0.00000 131 14 H 1S 0.00013 0.00000 0.00000 0.00055 -0.01464 132 2S 0.00082 0.00000 0.00000 0.01245 -0.00888 133 15 H 1S -0.00078 -0.00118 -0.00010 -0.00338 0.01100 134 2S -0.00040 -0.00174 -0.00216 0.00032 0.00865 135 16 H 1S -0.00078 0.00118 0.00010 -0.00338 0.01102 136 2S -0.00041 0.00174 0.00216 0.00034 0.00867 116 117 118 119 120 116 13 C 1S 2.05065 117 2S -0.05184 0.29636 118 2PX 0.00065 -0.00116 0.39308 119 2PY 0.00199 -0.00754 -0.00626 0.40455 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.40095 121 3S -0.19106 0.29746 0.07341 0.04041 0.00001 122 3PX -0.00235 0.00011 0.21014 0.00564 -0.00001 123 3PY -0.00385 0.00199 -0.00730 0.20959 0.00001 124 3PZ 0.00000 0.00000 -0.00001 0.00000 0.18239 125 4XX -0.01708 -0.00348 0.00874 0.01089 0.00000 126 4YY -0.01853 0.00022 0.00256 -0.02322 -0.00001 127 4ZZ -0.01838 -0.00034 -0.01629 0.00962 0.00001 128 4XY 0.00088 -0.00185 0.01280 0.00137 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02088 130 4YZ 0.00000 0.00000 0.00000 -0.00001 0.01178 131 14 H 1S -0.05348 0.10544 0.01383 -0.26583 -0.00005 132 2S -0.00851 0.02809 0.00279 -0.21326 -0.00004 133 15 H 1S -0.05195 0.09914 -0.13357 0.07581 0.21486 134 2S -0.00552 0.02046 -0.10850 0.06224 0.18984 135 16 H 1S -0.05195 0.09914 -0.13359 0.07589 -0.21482 136 2S -0.00552 0.02046 -0.10853 0.06231 -0.18982 121 122 123 124 125 121 3S 0.35109 122 3PX 0.05162 0.11772 123 3PY 0.03058 0.00289 0.11529 124 3PZ 0.00000 -0.00001 0.00000 0.08484 125 4XX -0.00072 0.00429 0.00500 0.00000 0.00091 126 4YY -0.00075 0.00090 -0.01183 0.00000 -0.00055 127 4ZZ -0.00052 -0.00824 0.00509 0.00000 0.00005 128 4XY 0.00019 0.00651 0.00031 0.00000 0.00027 129 4XZ 0.00000 0.00000 0.00000 -0.00891 0.00000 130 4YZ 0.00000 0.00000 -0.00001 0.00541 0.00000 131 14 H 1S 0.07899 0.00183 -0.13511 -0.00003 -0.00815 132 2S 0.00117 -0.00397 -0.10663 -0.00002 -0.00677 133 15 H 1S 0.08551 -0.06950 0.04266 0.09638 -0.00154 134 2S 0.00604 -0.05697 0.03373 0.08210 -0.00051 135 16 H 1S 0.08551 -0.06951 0.04270 -0.09635 -0.00154 136 2S 0.00603 -0.05697 0.03375 -0.08208 -0.00051 126 127 128 129 130 126 4YY 0.00166 127 4ZZ -0.00050 0.00108 128 4XY 0.00012 -0.00053 0.00060 129 4XZ 0.00000 0.00000 0.00000 0.00164 130 4YZ 0.00000 0.00000 0.00000 -0.00049 0.00038 131 14 H 1S 0.01600 -0.00657 -0.00079 0.00000 0.00001 132 2S 0.01318 -0.00534 -0.00012 0.00000 0.00000 133 15 H 1S -0.00506 0.00751 -0.00487 -0.01243 0.00603 134 2S -0.00460 0.00593 -0.00385 -0.01281 0.00499 135 16 H 1S -0.00506 0.00750 -0.00488 0.01243 -0.00603 136 2S -0.00460 0.00593 -0.00386 0.01281 -0.00499 131 132 133 134 135 131 14 H 1S 0.21102 132 2S 0.15141 0.12223 133 15 H 1S -0.01919 -0.03281 0.21149 134 2S -0.03763 -0.03326 0.16413 0.14933 135 16 H 1S -0.01919 -0.03281 -0.02431 -0.05248 0.21150 136 2S -0.03763 -0.03326 -0.05248 -0.06516 0.16414 136 136 2S 0.14935 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05202 2 2S -0.01458 0.34517 3 2PX 0.00000 0.00000 0.38859 4 2PY 0.00000 0.00000 0.00000 0.41565 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35484 6 3S -0.03041 0.20724 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03645 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.01531 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11573 10 4XX -0.00122 -0.00331 0.00000 0.00000 0.00000 11 4YY -0.00125 -0.00311 0.00000 0.00000 0.00000 12 4ZZ -0.00080 -0.01269 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00051 -0.00007 -0.00253 0.00000 17 2S -0.00052 0.01087 0.00125 0.03701 0.00000 18 2PX -0.00004 0.00040 0.00122 0.00239 0.00000 19 2PY -0.00270 0.04253 0.00384 0.09431 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02078 21 3S 0.00157 -0.00291 0.00031 0.04740 0.00000 22 3PX 0.00049 -0.00173 0.01304 -0.00117 0.00000 23 3PY 0.00094 0.00463 0.00132 0.02024 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03391 25 4XX 0.00000 -0.00060 0.00004 -0.00162 0.00000 26 4YY -0.00025 0.00360 0.00022 0.00321 0.00000 27 4ZZ 0.00000 -0.00034 -0.00002 -0.00091 0.00000 28 4XY -0.00002 0.00024 0.00129 0.00025 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00210 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00012 0.00000 -0.00035 0.00000 33 2PX 0.00000 -0.00012 0.00000 -0.00019 0.00000 34 2PY 0.00000 -0.00035 0.00003 -0.00066 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S -0.00010 -0.00030 -0.00100 -0.00197 0.00000 37 3PX 0.00012 -0.00180 0.00012 -0.00221 0.00000 38 3PY -0.00028 0.00082 -0.00104 0.00148 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00090 40 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 41 4YY 0.00000 0.00004 -0.00001 0.00018 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 48 2PX 0.00000 -0.00002 -0.00001 -0.00006 0.00000 49 2PY 0.00000 -0.00001 -0.00006 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00007 -0.00113 -0.00101 -0.00071 0.00000 52 3PX 0.00011 -0.00123 -0.00004 -0.00095 0.00000 53 3PY 0.00005 -0.00056 -0.00087 0.00010 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00165 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00011 -0.00033 0.00001 0.00000 63 2PX 0.00000 -0.00044 -0.00084 0.00004 0.00000 64 2PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00009 -0.00040 -0.00187 -0.00011 0.00000 67 3PX -0.00009 -0.00172 -0.00072 0.00001 0.00000 68 3PY 0.00003 -0.00033 -0.00067 0.00044 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00090 70 4XX 0.00000 0.00005 0.00022 -0.00001 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00057 -0.00222 -0.00049 0.00000 77 2S -0.00057 0.01190 0.03262 0.00747 0.00000 78 2PX -0.00245 0.03971 0.06449 0.02120 0.00000 79 2PY -0.00043 0.00635 0.01855 -0.00126 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02153 81 3S 0.00050 0.01105 0.02708 0.00979 0.00000 82 3PX -0.00193 0.02213 0.01001 0.01308 0.00000 83 3PY 0.00074 0.00040 0.00503 0.00296 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03325 85 4XX -0.00018 0.00244 0.00092 0.00158 0.00000 86 4YY 0.00001 -0.00050 -0.00128 -0.00004 0.00000 87 4ZZ 0.00000 -0.00036 -0.00073 -0.00013 0.00000 88 4XY -0.00011 0.00137 0.00177 0.00010 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00180 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00018 -0.00002 0.00055 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00001 0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00016 0.00046 0.00001 0.00000 97 10 H 1S 0.00000 -0.00019 -0.00047 -0.00034 0.00000 98 2S 0.00030 -0.00403 -0.00502 -0.00676 0.00000 99 11 O 1S 0.00000 -0.00008 -0.00061 -0.00036 0.00000 100 2S -0.00002 0.00089 0.01021 0.00686 0.00000 101 2PX -0.00029 0.01207 0.02057 0.02160 0.00000 102 2PY -0.00022 0.00942 0.02462 0.00886 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00424 104 3S -0.00074 -0.00389 0.02049 0.00574 0.00000 105 3PX -0.00314 0.02371 0.01120 0.02626 0.00000 106 3PY -0.00260 0.02061 0.03173 0.00092 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00624 108 4XX -0.00001 0.00022 -0.00231 0.00154 0.00000 109 4YY -0.00006 0.00142 0.00397 0.00018 0.00000 110 4ZZ 0.00000 -0.00046 -0.00053 -0.00014 0.00000 111 4XY -0.00027 0.00236 0.00188 0.00071 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00098 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 114 12 H 1S 0.00000 -0.00044 -0.00174 -0.00007 0.00000 115 2S 0.00011 -0.00161 -0.00972 0.00013 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00004 -0.00006 -0.00014 0.00000 118 2PX 0.00000 -0.00007 -0.00007 -0.00035 0.00000 119 2PY 0.00000 -0.00012 -0.00010 -0.00030 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 121 3S 0.00012 -0.00173 -0.00206 -0.00361 0.00000 122 3PX 0.00014 -0.00155 -0.00117 -0.00417 0.00000 123 3PY 0.00009 -0.00135 -0.00008 -0.00271 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 125 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 126 4YY 0.00000 0.00001 0.00001 0.00004 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00001 0.00001 0.00004 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00012 0.00009 0.00030 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00012 -0.00007 -0.00014 -0.00037 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00012 -0.00007 -0.00014 -0.00037 6 7 8 9 10 6 3S 0.23960 7 3PX 0.00000 0.04105 8 3PY 0.00000 0.00000 0.04980 9 3PZ 0.00000 0.00000 0.00000 0.11700 10 4XX -0.00225 0.00000 0.00000 0.00000 0.00186 11 4YY -0.00256 0.00000 0.00000 0.00000 -0.00038 12 4ZZ -0.00712 0.00000 0.00000 0.00000 0.00004 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00020 0.00007 0.00041 0.00000 0.00001 17 2S 0.00643 -0.00060 0.00425 0.00000 -0.00065 18 2PX 0.00259 0.01915 0.00250 0.00000 0.00003 19 2PY 0.03936 0.00117 0.00728 0.00000 -0.00179 20 2PZ 0.00000 0.00000 0.00000 0.02802 0.00000 21 3S -0.01891 -0.00043 -0.02614 0.00000 -0.00343 22 3PX -0.00116 0.00748 -0.00140 0.00000 0.00000 23 3PY -0.00091 0.00125 -0.00144 0.00000 -0.00282 24 3PZ 0.00000 0.00000 0.00000 0.04906 0.00000 25 4XX -0.00208 -0.00002 -0.00145 0.00000 0.00003 26 4YY 0.00414 0.00000 0.00171 0.00000 -0.00005 27 4ZZ -0.00054 0.00003 -0.00032 0.00000 0.00001 28 4XY 0.00005 -0.00001 -0.00004 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00122 0.00000 31 3 C 1S -0.00004 -0.00013 -0.00012 0.00000 0.00000 32 2S -0.00056 0.00144 0.00047 0.00000 0.00000 33 2PX 0.00029 -0.00026 0.00284 0.00000 0.00000 34 2PY -0.00419 0.00403 -0.00298 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00047 0.00000 36 3S 0.00311 0.00311 0.00594 0.00000 -0.00002 37 3PX -0.00248 -0.00045 0.00289 0.00000 0.00006 38 3PY 0.00025 0.00437 0.00236 0.00000 -0.00011 39 3PZ 0.00000 0.00000 0.00000 -0.00287 0.00000 40 4XX -0.00021 -0.00001 -0.00029 0.00000 0.00000 41 4YY 0.00053 -0.00010 0.00060 0.00000 0.00000 42 4ZZ 0.00000 -0.00004 -0.00005 0.00000 0.00000 43 4XY 0.00008 -0.00001 0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 46 4 C 1S 0.00006 0.00010 0.00004 0.00000 0.00000 47 2S -0.00101 -0.00144 -0.00059 0.00000 0.00000 48 2PX -0.00126 -0.00007 -0.00135 0.00000 0.00000 49 2PY -0.00078 -0.00110 0.00054 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00134 0.00000 51 3S -0.00806 -0.00576 -0.00279 0.00000 0.00004 52 3PX -0.00475 -0.00062 -0.00223 0.00000 0.00012 53 3PY -0.00213 -0.00081 0.00043 0.00000 -0.00008 54 3PZ 0.00000 0.00000 0.00000 -0.00699 0.00000 55 4XX 0.00002 0.00017 -0.00006 0.00000 0.00000 56 4YY 0.00002 -0.00009 0.00007 0.00000 0.00000 57 4ZZ 0.00002 0.00002 0.00001 0.00000 0.00000 58 4XY -0.00001 0.00005 0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00003 -0.00014 -0.00002 0.00000 0.00000 62 2S -0.00072 -0.00004 0.00032 0.00000 0.00003 63 2PX -0.00396 -0.00136 0.00113 0.00000 0.00019 64 2PY 0.00028 0.00088 0.00018 0.00000 0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00082 0.00000 66 3S 0.00081 0.00119 0.00065 0.00000 0.00027 67 3PX -0.00498 0.00158 0.00081 0.00000 0.00048 68 3PY -0.00022 0.00064 0.00041 0.00000 0.00006 69 3PZ 0.00000 0.00000 0.00000 -0.00395 0.00000 70 4XX 0.00049 0.00073 -0.00003 0.00000 0.00000 71 4YY -0.00016 -0.00027 0.00000 0.00000 0.00000 72 4ZZ 0.00001 -0.00006 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 6 C 1S 0.00012 -0.00048 0.00004 0.00000 -0.00018 77 2S 0.01047 0.01337 -0.00092 0.00000 0.00245 78 2PX 0.02495 0.00367 0.00407 0.00000 -0.00050 79 2PY 0.00795 0.00678 0.00639 0.00000 0.00172 80 2PZ 0.00000 0.00000 0.00000 0.02670 0.00000 81 3S -0.00317 -0.00490 -0.00087 0.00000 0.00361 82 3PX 0.00810 -0.00001 0.00189 0.00000 0.00073 83 3PY 0.00202 0.00015 0.00117 0.00000 0.00005 84 3PZ 0.00000 0.00000 0.00000 0.04468 0.00000 85 4XX 0.00260 0.00078 -0.00019 0.00000 0.00007 86 4YY -0.00150 -0.00118 0.00004 0.00000 -0.00011 87 4ZZ -0.00057 -0.00053 0.00005 0.00000 -0.00004 88 4XY 0.00048 0.00006 -0.00008 0.00000 -0.00013 89 4XZ 0.00000 0.00000 0.00000 0.00106 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 91 7 H 1S 0.00012 -0.00006 0.00025 0.00000 0.00000 92 2S 0.00191 -0.00049 0.00231 0.00000 -0.00001 93 8 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 94 2S 0.00025 0.00045 0.00021 0.00000 0.00000 95 9 H 1S 0.00011 0.00020 0.00001 0.00000 0.00000 96 2S 0.00145 0.00194 0.00010 0.00000 -0.00002 97 10 H 1S -0.00347 -0.00281 0.00264 0.00000 -0.00002 98 2S -0.01316 -0.00728 0.00602 0.00000 -0.00065 99 11 O 1S 0.00071 0.00082 -0.00017 0.00000 -0.00003 100 2S -0.00997 -0.01330 -0.00219 0.00000 0.00069 101 2PX 0.00648 0.00037 0.00089 0.00000 -0.00087 102 2PY 0.00815 0.00390 0.00288 0.00000 0.00346 103 2PZ 0.00000 0.00000 0.00000 0.00528 0.00000 104 3S -0.02791 -0.02956 -0.00066 0.00000 0.00044 105 3PX 0.01345 -0.00064 -0.00130 0.00000 -0.00073 106 3PY 0.01912 0.00547 0.01600 0.00000 0.00509 107 3PZ 0.00000 0.00000 0.00000 0.00585 0.00000 108 4XX -0.00033 -0.00075 0.00060 0.00000 0.00007 109 4YY 0.00207 0.00152 -0.00174 0.00000 0.00032 110 4ZZ -0.00084 0.00027 0.00098 0.00000 -0.00004 111 4XY 0.00069 0.00001 -0.00001 0.00000 -0.00020 112 4XZ 0.00000 0.00000 0.00000 0.00053 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00058 0.00000 114 12 H 1S -0.00171 -0.00270 -0.00197 0.00000 0.00044 115 2S -0.00048 -0.00226 -0.00100 0.00000 0.00082 116 13 C 1S 0.00006 -0.00002 0.00012 0.00000 0.00000 117 2S -0.00122 0.00056 -0.00118 0.00000 0.00000 118 2PX -0.00292 0.00159 -0.00391 0.00000 0.00001 119 2PY -0.00295 0.00316 -0.00150 0.00000 0.00001 120 2PZ 0.00000 0.00000 0.00000 -0.00053 0.00000 121 3S -0.01001 0.00343 -0.00799 0.00000 0.00016 122 3PX -0.00970 0.00177 -0.00863 0.00000 0.00019 123 3PY -0.00730 0.00652 -0.00025 0.00000 0.00032 124 3PZ 0.00000 0.00000 0.00000 -0.00188 0.00000 125 4XX -0.00017 0.00003 -0.00015 0.00000 0.00000 126 4YY 0.00026 -0.00009 0.00014 0.00000 0.00000 127 4ZZ 0.00003 -0.00006 0.00005 0.00000 0.00000 128 4XY -0.00002 0.00008 -0.00006 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 131 14 H 1S 0.00009 -0.00008 0.00009 0.00000 0.00000 132 2S 0.00146 -0.00034 0.00141 0.00000 0.00000 133 15 H 1S 0.00005 -0.00021 0.00020 -0.00027 0.00000 134 2S 0.00056 -0.00123 0.00103 -0.00155 -0.00001 135 16 H 1S 0.00005 -0.00020 0.00020 -0.00027 0.00000 136 2S 0.00056 -0.00123 0.00103 -0.00155 -0.00001 11 12 13 14 15 11 4YY 0.00184 12 4ZZ 0.00008 0.00123 13 4XY 0.00000 0.00000 0.00284 14 4XZ 0.00000 0.00000 0.00000 0.00155 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 2 C 1S -0.00026 0.00000 -0.00002 0.00000 0.00000 17 2S 0.00348 -0.00032 0.00018 0.00000 0.00000 18 2PX 0.00032 -0.00003 0.00174 0.00000 0.00000 19 2PY 0.00197 -0.00066 0.00058 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00267 21 3S 0.00578 0.00024 0.00014 0.00000 0.00000 22 3PX -0.00007 0.00010 -0.00023 0.00000 0.00000 23 3PY 0.00206 0.00030 0.00008 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00188 25 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00006 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00002 -0.00001 0.00000 0.00000 28 4XY -0.00004 0.00000 -0.00022 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 30 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00002 0.00000 0.00000 33 2PX 0.00004 0.00000 0.00002 0.00000 0.00000 34 2PY 0.00008 0.00000 0.00009 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00003 36 3S 0.00015 -0.00005 0.00018 0.00000 0.00000 37 3PX 0.00006 0.00001 -0.00002 0.00000 0.00000 38 3PY 0.00027 -0.00010 0.00020 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00028 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00002 -0.00001 0.00000 0.00000 52 3PX -0.00008 0.00002 -0.00001 0.00000 0.00000 53 3PY 0.00006 0.00001 0.00002 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 66 3S -0.00007 -0.00003 0.00005 0.00000 0.00000 67 3PX -0.00008 -0.00005 0.00006 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00013 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00025 -0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 -0.00013 0.00000 0.00000 77 2S -0.00068 -0.00032 0.00135 0.00000 0.00000 78 2PX -0.00154 -0.00048 0.00266 0.00000 0.00000 79 2PY -0.00005 -0.00015 0.00022 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00243 0.00012 81 3S -0.00235 -0.00042 0.00079 0.00000 0.00000 82 3PX -0.00190 -0.00056 0.00014 0.00000 0.00000 83 3PY -0.00026 0.00011 -0.00005 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00180 0.00006 85 4XX -0.00010 -0.00006 -0.00013 0.00000 0.00000 86 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00001 0.00002 -0.00003 0.00000 0.00000 88 4XY 0.00000 -0.00002 -0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00007 0.00000 0.00009 0.00000 0.00000 98 2S 0.00095 0.00014 0.00025 0.00000 0.00000 99 11 O 1S -0.00003 0.00000 -0.00020 0.00000 0.00000 100 2S 0.00066 -0.00016 0.00335 0.00000 0.00000 101 2PX 0.00156 -0.00036 0.00394 0.00000 0.00000 102 2PY -0.00100 -0.00027 0.00111 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00224 0.00149 104 3S 0.00291 -0.00105 0.00366 0.00000 0.00000 105 3PX 0.00183 -0.00171 0.00106 0.00000 0.00000 106 3PY -0.00222 -0.00141 0.00012 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00361 0.00241 108 4XX -0.00015 0.00001 -0.00013 0.00000 0.00000 109 4YY -0.00009 -0.00004 0.00003 0.00000 0.00000 110 4ZZ 0.00002 0.00003 -0.00006 0.00000 0.00000 111 4XY 0.00010 -0.00008 0.00019 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00005 113 4YZ 0.00000 0.00000 0.00000 0.00024 0.00008 114 12 H 1S -0.00006 0.00001 -0.00007 0.00000 0.00000 115 2S -0.00064 0.00018 -0.00017 0.00000 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00001 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 119 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.00015 0.00006 0.00020 0.00000 0.00000 122 3PX -0.00021 0.00007 0.00020 0.00000 0.00000 123 3PY -0.00014 0.00001 0.00016 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00001 0.00004 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00000 -0.00003 0.00001 -0.00002 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 0.00000 -0.00003 0.00001 -0.00002 16 17 18 19 20 16 2 C 1S 2.05179 17 2S -0.01359 0.32797 18 2PX 0.00000 0.00000 0.41164 19 2PY 0.00000 0.00000 0.00000 0.41245 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36234 21 3S -0.03132 0.21134 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.01730 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06724 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13885 25 4XX -0.00137 -0.00201 0.00000 0.00000 0.00000 26 4YY -0.00134 -0.00234 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01102 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 -0.00053 -0.00177 -0.00095 0.00000 32 2S -0.00052 0.01085 0.02581 0.01469 0.00000 33 2PX -0.00180 0.02819 0.03442 0.03162 0.00000 34 2PY -0.00096 0.01422 0.03092 0.00417 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02126 36 3S -0.00039 0.01349 0.03294 0.00984 0.00000 37 3PX -0.00150 0.01691 0.00208 0.01577 0.00000 38 3PY -0.00048 0.00880 0.01564 -0.00030 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03258 40 4XX -0.00009 0.00122 -0.00112 0.00190 0.00000 41 4YY 0.00000 -0.00014 0.00061 -0.00065 0.00000 42 4ZZ 0.00000 -0.00036 -0.00060 -0.00026 0.00000 43 4XY -0.00017 0.00196 0.00230 0.00027 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00162 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00007 -0.00031 -0.00001 0.00000 48 2PX 0.00000 -0.00034 -0.00093 -0.00004 0.00000 49 2PY 0.00000 0.00000 0.00001 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 51 3S -0.00001 -0.00051 -0.00524 0.00024 0.00000 52 3PX 0.00004 -0.00189 -0.00639 0.00031 0.00000 53 3PY -0.00001 0.00011 0.00062 -0.00013 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00167 55 4XX 0.00000 0.00003 0.00016 0.00001 0.00000 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00002 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 63 2PX 0.00000 -0.00002 -0.00005 -0.00002 0.00000 64 2PY 0.00000 0.00000 -0.00003 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S 0.00003 -0.00054 -0.00068 -0.00006 0.00000 67 3PX 0.00006 -0.00067 0.00056 -0.00008 0.00000 68 3PY 0.00001 -0.00014 -0.00034 0.00004 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00147 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00008 -0.00027 0.00000 78 2PX 0.00000 -0.00017 -0.00012 -0.00041 0.00000 79 2PY 0.00000 -0.00017 -0.00012 -0.00039 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 3S 0.00006 -0.00171 -0.00362 -0.00393 0.00000 82 3PX 0.00016 -0.00225 -0.00135 -0.00434 0.00000 83 3PY -0.00004 -0.00030 -0.00301 0.00077 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 85 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 86 4YY 0.00000 0.00002 0.00001 0.00007 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00002 0.00007 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00021 -0.00018 -0.00057 0.00000 92 2S 0.00024 -0.00363 -0.00152 -0.00912 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00039 0.00007 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00012 0.00003 0.00045 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 -0.00003 0.00000 101 2PX 0.00000 0.00000 0.00000 -0.00004 0.00000 102 2PY 0.00000 -0.00006 -0.00003 -0.00029 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 104 3S -0.00001 0.00029 -0.00081 -0.00035 0.00000 105 3PX 0.00000 -0.00008 0.00001 -0.00100 0.00000 106 3PY 0.00008 -0.00203 -0.00109 -0.00578 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00149 108 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 109 4YY 0.00000 -0.00001 0.00001 0.00003 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00001 0.00000 0.00004 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 -0.00002 -0.00001 -0.00008 0.00000 115 2S 0.00003 -0.00058 -0.00024 -0.00115 0.00000 116 13 C 1S 0.00000 -0.00021 -0.00119 -0.00021 0.00000 117 2S -0.00020 0.00552 0.02156 0.00379 0.00000 118 2PX -0.00125 0.02451 0.05804 0.01444 0.00000 119 2PY -0.00023 0.00434 0.01396 -0.00078 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00226 121 3S -0.00021 0.00398 0.04443 0.00766 0.00000 122 3PX -0.00164 0.01917 0.02569 0.01083 0.00000 123 3PY -0.00020 0.00206 0.01032 -0.00351 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00546 125 4XX -0.00010 0.00198 0.00078 0.00135 0.00000 126 4YY 0.00000 -0.00023 -0.00023 -0.00004 0.00000 127 4ZZ 0.00000 -0.00030 -0.00066 -0.00010 0.00000 128 4XY -0.00005 0.00076 0.00170 0.00007 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00131 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 131 14 H 1S 0.00000 -0.00014 -0.00018 -0.00030 0.00000 132 2S 0.00016 -0.00280 -0.00223 -0.00457 0.00000 133 15 H 1S 0.00000 -0.00012 -0.00041 -0.00001 -0.00008 134 2S 0.00014 -0.00219 -0.00550 -0.00003 -0.00246 135 16 H 1S 0.00000 -0.00012 -0.00041 -0.00001 -0.00008 136 2S 0.00014 -0.00219 -0.00550 -0.00003 -0.00246 21 22 23 24 25 21 3S 0.31358 22 3PX 0.00000 0.02146 23 3PY 0.00000 0.00000 0.06115 24 3PZ 0.00000 0.00000 0.00000 0.16773 25 4XX -0.00126 0.00000 0.00000 0.00000 0.00140 26 4YY -0.00236 0.00000 0.00000 0.00000 -0.00027 27 4ZZ -0.00686 0.00000 0.00000 0.00000 0.00008 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 0.00055 0.00002 -0.00095 0.00000 -0.00009 32 2S 0.00486 0.01019 0.00837 0.00000 0.00140 33 2PX 0.01302 -0.00058 0.01727 0.00000 -0.00120 34 2PY 0.01415 0.00513 -0.00077 0.00000 0.00232 35 2PZ 0.00000 0.00000 0.00000 0.02961 0.00000 36 3S -0.00939 0.00561 0.00973 0.00000 0.00099 37 3PX 0.00148 0.00121 0.00946 0.00000 -0.00040 38 3PY 0.00660 0.00041 -0.00028 0.00000 0.00023 39 3PZ 0.00000 0.00000 0.00000 0.04883 0.00000 40 4XX 0.00171 0.00010 0.00029 0.00000 0.00009 41 4YY -0.00084 -0.00076 -0.00035 0.00000 -0.00023 42 4ZZ -0.00045 -0.00028 -0.00021 0.00000 -0.00002 43 4XY 0.00079 0.00000 -0.00011 0.00000 -0.00007 44 4XZ 0.00000 0.00000 0.00000 0.00118 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00043 0.00000 46 4 C 1S -0.00004 -0.00022 0.00002 0.00000 0.00000 47 2S -0.00041 0.00119 -0.00033 0.00000 0.00003 48 2PX -0.00285 0.00222 -0.00118 0.00000 0.00020 49 2PY -0.00045 -0.00080 0.00045 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00174 0.00000 51 3S 0.00112 0.00042 -0.00052 0.00000 0.00034 52 3PX -0.00466 0.00095 -0.00087 0.00000 0.00068 53 3PY -0.00031 -0.00055 0.00017 0.00000 -0.00002 54 3PZ 0.00000 0.00000 0.00000 -0.00815 0.00000 55 4XX 0.00035 0.00045 0.00005 0.00000 0.00001 56 4YY -0.00012 -0.00020 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 58 4XY 0.00003 0.00001 -0.00011 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 61 5 C 1S 0.00005 0.00012 0.00001 0.00000 0.00000 62 2S -0.00085 -0.00155 -0.00008 0.00000 0.00000 63 2PX -0.00138 -0.00072 -0.00039 0.00000 0.00000 64 2PY -0.00054 -0.00062 0.00003 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00142 0.00000 66 3S -0.00524 -0.00374 -0.00040 0.00000 -0.00001 67 3PX -0.00297 0.00078 -0.00013 0.00000 0.00008 68 3PY -0.00119 -0.00063 -0.00019 0.00000 -0.00007 69 3PZ 0.00000 0.00000 0.00000 -0.00737 0.00000 70 4XX -0.00002 0.00015 -0.00008 0.00000 0.00000 71 4YY 0.00003 -0.00004 0.00003 0.00000 0.00000 72 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 73 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6 C 1S 0.00005 -0.00010 0.00013 0.00000 0.00000 77 2S -0.00181 0.00087 -0.00268 0.00000 0.00001 78 2PX -0.00238 0.00111 -0.00259 0.00000 0.00001 79 2PY -0.00434 0.00124 -0.00444 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00025 0.00000 81 3S -0.00962 0.00062 -0.00881 0.00000 0.00010 82 3PX -0.00911 0.00041 -0.00529 0.00000 0.00020 83 3PY -0.00142 0.00068 -0.00040 0.00000 -0.00002 84 3PZ 0.00000 0.00000 0.00000 0.00039 0.00000 85 4XX -0.00020 0.00001 -0.00035 0.00000 0.00000 86 4YY 0.00033 -0.00017 0.00055 0.00000 0.00000 87 4ZZ 0.00004 -0.00001 0.00004 0.00000 0.00000 88 4XY 0.00010 0.00004 0.00008 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 91 7 H 1S -0.00390 -0.00104 0.00039 0.00000 -0.00002 92 2S -0.01234 -0.00370 -0.00549 0.00000 -0.00062 93 8 H 1S 0.00011 0.00010 0.00008 0.00000 0.00000 94 2S 0.00139 0.00079 0.00087 0.00000 -0.00002 95 9 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 96 2S 0.00020 0.00046 0.00003 0.00000 0.00000 97 10 H 1S 0.00012 -0.00004 0.00030 0.00000 0.00000 98 2S 0.00222 -0.00046 0.00374 0.00000 -0.00001 99 11 O 1S -0.00004 0.00000 -0.00008 0.00000 0.00000 100 2S 0.00031 0.00029 0.00036 0.00000 0.00000 101 2PX -0.00009 -0.00010 -0.00033 0.00000 0.00000 102 2PY -0.00650 0.00144 -0.00693 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 -0.00144 0.00000 104 3S 0.00587 0.00057 0.00394 0.00000 0.00000 105 3PX -0.00111 -0.00066 -0.00230 0.00000 0.00000 106 3PY -0.02937 0.00422 -0.02095 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 -0.00888 0.00000 108 4XX -0.00008 -0.00005 -0.00015 0.00000 0.00000 109 4YY -0.00085 0.00029 -0.00066 0.00000 0.00000 110 4ZZ 0.00011 -0.00005 0.00011 0.00000 0.00000 111 4XY 0.00005 -0.00002 0.00006 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 113 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 114 12 H 1S -0.00232 -0.00016 -0.00223 0.00000 0.00000 115 2S -0.00557 -0.00214 -0.00450 0.00000 0.00010 116 13 C 1S 0.00018 0.00007 0.00011 0.00000 -0.00010 117 2S 0.00200 0.00381 0.00065 0.00000 0.00191 118 2PX 0.02219 0.00473 -0.00230 0.00000 0.00040 119 2PY 0.00603 -0.00305 -0.00336 0.00000 0.00127 120 2PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 121 3S -0.00557 -0.00052 0.00027 0.00000 0.00382 122 3PX 0.01724 0.00087 -0.00173 0.00000 0.00078 123 3PY 0.00070 -0.00231 -0.00853 0.00000 0.00102 124 3PZ 0.00000 0.00000 0.00000 0.00371 0.00000 125 4XX 0.00225 -0.00006 0.00042 0.00000 0.00007 126 4YY -0.00073 0.00078 -0.00035 0.00000 -0.00010 127 4ZZ -0.00071 -0.00078 0.00020 0.00000 0.00002 128 4XY 0.00041 0.00008 0.00026 0.00000 -0.00005 129 4XZ 0.00000 0.00000 0.00000 0.00130 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 131 14 H 1S -0.00281 0.00230 -0.00324 0.00000 -0.00002 132 2S -0.01073 0.00497 -0.00710 0.00000 -0.00045 133 15 H 1S -0.00140 -0.00197 0.00034 -0.00176 0.00005 134 2S -0.00487 -0.00435 0.00085 -0.00875 0.00020 135 16 H 1S -0.00140 -0.00197 0.00034 -0.00176 0.00005 136 2S -0.00487 -0.00435 0.00085 -0.00874 0.00020 26 27 28 29 30 26 4YY 0.00135 27 4ZZ 0.00007 0.00087 28 4XY 0.00000 0.00000 0.00112 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 31 3 C 1S 0.00000 0.00000 -0.00017 0.00000 0.00000 32 2S -0.00029 -0.00032 0.00192 0.00000 0.00000 33 2PX -0.00013 -0.00043 0.00190 0.00000 0.00000 34 2PY -0.00070 -0.00029 0.00010 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00145 0.00064 36 3S -0.00001 -0.00069 0.00090 0.00000 0.00000 37 3PX -0.00029 -0.00039 0.00007 0.00000 0.00000 38 3PY -0.00037 -0.00030 -0.00002 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00099 0.00048 40 4XX -0.00017 -0.00002 -0.00008 0.00000 0.00000 41 4YY 0.00006 0.00000 0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 43 4XY -0.00001 -0.00004 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 3S -0.00014 0.00001 -0.00001 0.00000 0.00000 52 3PX -0.00021 0.00001 -0.00002 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00014 0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 0.00001 -0.00001 0.00000 0.00000 67 3PX -0.00003 0.00001 -0.00001 0.00000 0.00000 68 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00001 0.00000 0.00006 0.00000 0.00000 79 2PY 0.00001 0.00000 0.00005 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 81 3S -0.00008 0.00005 0.00011 0.00000 0.00000 82 3PX -0.00011 0.00005 0.00007 0.00000 0.00000 83 3PY 0.00004 0.00000 0.00015 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00024 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00011 0.00000 0.00004 0.00000 0.00000 92 2S 0.00111 0.00007 0.00004 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00003 0.00000 0.00004 0.00000 0.00000 105 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00016 0.00004 0.00024 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00007 0.00001 -0.00002 0.00000 0.00000 116 13 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 117 2S -0.00028 -0.00016 0.00080 0.00000 0.00000 118 2PX -0.00058 -0.00046 0.00148 0.00000 0.00000 119 2PY -0.00006 -0.00006 0.00011 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00116 0.00014 121 3S -0.00152 -0.00035 0.00060 0.00000 0.00000 122 3PX -0.00117 -0.00059 0.00028 0.00000 0.00000 123 3PY -0.00053 -0.00002 0.00030 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00060 0.00011 125 4XX -0.00008 -0.00003 -0.00006 0.00000 0.00000 126 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 128 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 -0.00016 -0.00003 130 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 131 14 H 1S 0.00006 0.00000 0.00008 0.00000 0.00000 132 2S 0.00074 0.00003 0.00021 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 134 2S -0.00008 0.00007 -0.00004 0.00026 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 136 2S -0.00008 0.00007 -0.00004 0.00026 0.00001 31 32 33 34 35 31 3 C 1S 2.05288 32 2S -0.01390 0.32922 33 2PX 0.00000 0.00000 0.42195 34 2PY 0.00000 0.00000 0.00000 0.41831 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33217 36 3S -0.03200 0.21574 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07374 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07499 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13079 40 4XX -0.00131 -0.00268 0.00000 0.00000 0.00000 41 4YY -0.00163 0.00194 0.00000 0.00000 0.00000 42 4ZZ -0.00088 -0.01151 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00054 -0.00236 -0.00042 0.00000 47 2S -0.00054 0.01099 0.03569 0.00608 0.00000 48 2PX -0.00240 0.03625 0.06797 0.01724 0.00000 49 2PY -0.00040 0.00665 0.01787 -0.00131 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02143 51 3S 0.00042 0.00665 0.02878 0.00641 0.00000 52 3PX -0.00080 0.01733 0.00997 0.00395 0.00000 53 3PY -0.00039 0.00248 0.00854 0.00039 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03159 55 4XX -0.00018 0.00249 0.00028 0.00187 0.00000 56 4YY 0.00001 -0.00055 -0.00114 -0.00003 0.00000 57 4ZZ 0.00000 -0.00035 -0.00067 -0.00014 0.00000 58 4XY -0.00010 0.00111 0.00184 0.00025 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00169 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00010 -0.00017 -0.00023 0.00000 63 2PX 0.00000 -0.00012 -0.00013 -0.00014 0.00000 64 2PY 0.00000 -0.00028 -0.00039 -0.00039 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 3S -0.00005 -0.00026 -0.00059 -0.00285 0.00000 67 3PX -0.00013 0.00084 0.00052 0.00156 0.00000 68 3PY 0.00007 -0.00198 -0.00130 -0.00315 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00094 70 4XX 0.00000 0.00001 0.00001 0.00002 0.00000 71 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00008 0.00007 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00003 0.00000 -0.00011 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00005 -0.00091 -0.00004 -0.00200 0.00000 82 3PX 0.00000 0.00003 -0.00021 -0.00009 0.00000 83 3PY 0.00014 -0.00201 0.00010 -0.00229 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00167 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00198 0.03135 0.00161 0.09769 0.00000 92 2S -0.00129 0.01251 0.00122 0.06332 0.00000 93 8 H 1S 0.00000 -0.00020 -0.00071 0.00000 0.00000 94 2S 0.00023 -0.00331 -0.01001 -0.00004 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00016 0.00032 0.00021 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00001 0.00001 0.00000 105 3PX 0.00000 0.00001 0.00001 0.00002 0.00000 106 3PY 0.00000 0.00001 0.00002 0.00004 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00001 0.00001 0.00001 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00004 -0.00018 0.00000 0.00000 118 2PX 0.00000 -0.00019 -0.00071 -0.00001 0.00000 119 2PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 121 3S 0.00008 -0.00119 -0.00615 0.00003 0.00000 122 3PX 0.00017 -0.00256 -0.00792 -0.00018 0.00000 123 3PY 0.00001 -0.00013 0.00021 -0.00049 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 125 4XX 0.00000 0.00001 0.00008 0.00000 0.00000 126 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 -0.00001 -0.00004 0.00000 0.00000 132 2S 0.00002 -0.00044 -0.00096 0.00032 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00011 0.00034 0.00001 -0.00016 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00011 0.00034 0.00001 -0.00016 36 37 38 39 40 36 3S 0.25241 37 3PX 0.00000 0.04986 38 3PY 0.00000 0.00000 0.05278 39 3PZ 0.00000 0.00000 0.00000 0.16024 40 4XX -0.00313 0.00000 0.00000 0.00000 0.00121 41 4YY 0.00340 0.00000 0.00000 0.00000 -0.00032 42 4ZZ -0.00757 0.00000 0.00000 0.00000 0.00010 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00053 -0.00134 0.00006 0.00000 -0.00018 47 2S 0.00614 0.01645 0.00313 0.00000 0.00236 48 2PX 0.02860 0.00928 0.00196 0.00000 -0.00040 49 2PY 0.00040 0.00893 0.00483 0.00000 0.00146 50 2PZ 0.00000 0.00000 0.00000 0.03232 0.00000 51 3S -0.01285 0.00979 0.00260 0.00000 0.00319 52 3PX 0.01161 0.00000 -0.00051 0.00000 -0.00001 53 3PY -0.00263 0.00513 0.00605 0.00000 0.00062 54 3PZ 0.00000 0.00000 0.00000 0.05175 0.00000 55 4XX 0.00210 0.00047 0.00031 0.00000 0.00014 56 4YY -0.00091 -0.00111 -0.00025 0.00000 -0.00008 57 4ZZ -0.00051 -0.00048 -0.00012 0.00000 -0.00004 58 4XY 0.00054 0.00012 0.00024 0.00000 -0.00016 59 4XZ 0.00000 0.00000 0.00000 0.00114 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00025 0.00000 61 5 C 1S -0.00005 0.00010 -0.00013 0.00000 0.00000 62 2S -0.00033 -0.00185 0.00036 0.00000 -0.00001 63 2PX -0.00240 -0.00133 -0.00043 0.00000 0.00000 64 2PY -0.00038 -0.00307 0.00190 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00106 0.00000 66 3S 0.00208 -0.00235 -0.00181 0.00000 -0.00016 67 3PX -0.00116 -0.00014 0.00086 0.00000 0.00001 68 3PY -0.00200 -0.00238 -0.00020 0.00000 -0.00017 69 3PZ 0.00000 0.00000 0.00000 -0.00481 0.00000 70 4XX 0.00007 0.00018 -0.00009 0.00000 0.00000 71 4YY 0.00000 -0.00004 0.00014 0.00000 0.00000 72 4ZZ -0.00001 0.00001 -0.00004 0.00000 0.00000 73 4XY 0.00021 0.00012 0.00010 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00025 0.00000 76 6 C 1S 0.00005 0.00000 0.00010 0.00000 0.00000 77 2S -0.00077 -0.00006 -0.00132 0.00000 0.00000 78 2PX 0.00003 -0.00032 -0.00004 0.00000 0.00000 79 2PY -0.00162 -0.00001 -0.00118 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00167 0.00000 81 3S -0.00591 -0.00038 -0.00693 0.00000 0.00003 82 3PX 0.00008 -0.00033 -0.00025 0.00000 0.00000 83 3PY -0.00744 0.00016 -0.00298 0.00000 0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00867 0.00000 85 4XX 0.00002 0.00000 -0.00002 0.00000 0.00000 86 4YY 0.00002 -0.00002 0.00013 0.00000 0.00000 87 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03616 0.00063 0.04333 0.00000 -0.00128 92 2S 0.02027 0.00072 0.03721 0.00000 -0.00350 93 8 H 1S -0.00394 -0.00138 0.00005 0.00000 0.00011 94 2S -0.01233 -0.00819 0.00003 0.00000 0.00062 95 9 H 1S 0.00010 0.00022 0.00000 0.00000 0.00000 96 2S 0.00131 0.00236 0.00017 0.00000 0.00000 97 10 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 98 2S 0.00014 0.00000 0.00028 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00001 0.00001 0.00001 0.00000 0.00000 102 2PY 0.00005 0.00007 0.00008 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00007 0.00014 0.00021 0.00000 0.00000 105 3PX 0.00021 0.00015 0.00019 0.00000 0.00000 106 3PY 0.00079 0.00075 0.00091 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 108 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 109 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 115 2S 0.00010 -0.00002 0.00004 0.00000 0.00000 116 13 C 1S 0.00006 0.00002 0.00000 0.00000 0.00000 117 2S -0.00141 -0.00043 -0.00004 0.00000 0.00002 118 2PX -0.00464 0.00170 -0.00053 0.00000 0.00012 119 2PY 0.00006 0.00033 -0.00087 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 -0.00065 0.00000 121 3S -0.00883 -0.00658 -0.00045 0.00000 0.00038 122 3PX -0.01420 -0.00040 -0.00119 0.00000 0.00088 123 3PY 0.00000 0.00068 -0.00283 0.00000 -0.00001 124 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 125 4XX 0.00006 0.00035 -0.00001 0.00000 0.00000 126 4YY -0.00004 -0.00003 0.00000 0.00000 0.00000 127 4ZZ 0.00007 -0.00011 0.00000 0.00000 0.00000 128 4XY 0.00002 0.00002 -0.00004 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00022 0.00062 -0.00041 0.00000 0.00000 132 2S 0.00023 0.00122 -0.00086 0.00000 -0.00006 133 15 H 1S 0.00007 -0.00009 0.00001 -0.00010 0.00000 134 2S 0.00107 -0.00001 0.00010 -0.00118 -0.00002 135 16 H 1S 0.00007 -0.00009 0.00001 -0.00010 0.00000 136 2S 0.00107 0.00000 0.00010 -0.00118 -0.00002 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00004 0.00094 43 4XY 0.00000 0.00000 0.00112 44 4XZ 0.00000 0.00000 0.00000 0.00084 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00023 46 4 C 1S 0.00001 0.00000 -0.00010 0.00000 0.00000 47 2S -0.00050 -0.00034 0.00109 0.00000 0.00000 48 2PX -0.00082 -0.00069 0.00216 0.00000 0.00000 49 2PY -0.00003 -0.00007 0.00025 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00192 0.00024 51 3S -0.00182 -0.00047 0.00039 0.00000 0.00000 52 3PX -0.00091 -0.00048 0.00013 0.00000 0.00000 53 3PY -0.00035 -0.00003 0.00006 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00139 0.00013 55 4XX -0.00014 -0.00004 -0.00013 0.00000 0.00000 56 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 58 4XY -0.00001 -0.00002 -0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00003 60 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 0.00000 0.00002 0.00000 0.00000 63 2PX 0.00002 0.00000 0.00002 0.00000 0.00000 64 2PY 0.00008 0.00000 0.00011 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 66 3S 0.00031 -0.00001 0.00013 0.00000 0.00000 67 3PX -0.00002 -0.00003 0.00003 0.00000 0.00000 68 3PY 0.00045 0.00000 0.00015 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00019 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00005 0.00002 0.00001 0.00000 0.00000 82 3PX -0.00001 0.00000 -0.00005 0.00000 0.00000 83 3PY 0.00008 0.00004 0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00735 -0.00072 0.00032 0.00000 0.00000 92 2S 0.00679 -0.00079 0.00007 0.00000 0.00000 93 8 H 1S -0.00001 0.00000 0.00001 0.00000 0.00000 94 2S -0.00025 0.00009 0.00005 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00001 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.00018 0.00004 -0.00003 0.00000 0.00000 122 3PX -0.00039 0.00006 -0.00005 0.00000 0.00000 123 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00006 0.00000 0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00000 0.00000 -0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 0.00000 0.00000 -0.00001 0.00000 46 47 48 49 50 46 4 C 1S 2.05232 47 2S -0.01358 0.32560 48 2PX 0.00000 0.00000 0.41737 49 2PY 0.00000 0.00000 0.00000 0.41756 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34351 51 3S -0.03111 0.20884 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07226 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06989 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13517 55 4XX -0.00152 0.00042 0.00000 0.00000 0.00000 56 4YY -0.00143 -0.00107 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01137 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00052 -0.00004 -0.00273 0.00000 62 2S -0.00053 0.01074 0.00074 0.04148 0.00000 63 2PX -0.00004 0.00048 0.00094 0.00180 0.00000 64 2PY -0.00273 0.04143 0.00215 0.09650 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02109 66 3S 0.00043 0.00670 -0.00032 0.03437 0.00000 67 3PX 0.00005 0.00044 0.00682 -0.00039 0.00000 68 3PY -0.00132 0.01973 0.00115 0.01637 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03133 70 4XX 0.00000 -0.00058 0.00003 -0.00145 0.00000 71 4YY -0.00026 0.00346 0.00017 0.00182 0.00000 72 4ZZ 0.00000 -0.00034 0.00000 -0.00078 0.00000 73 4XY -0.00001 0.00013 0.00188 0.00038 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00216 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00003 -0.00034 0.00000 78 2PX 0.00000 -0.00008 -0.00002 -0.00023 0.00000 79 2PY 0.00000 -0.00029 -0.00005 -0.00072 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 81 3S -0.00007 0.00005 -0.00135 -0.00126 0.00000 82 3PX 0.00007 -0.00107 0.00014 -0.00311 0.00000 83 3PY -0.00015 0.00025 -0.00100 0.00071 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00170 85 4XX 0.00000 -0.00001 0.00000 -0.00002 0.00000 86 4YY 0.00000 0.00004 0.00000 0.00018 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 H 1S 0.00000 -0.00019 -0.00032 -0.00041 0.00000 92 2S 0.00023 -0.00320 -0.00460 -0.00655 0.00000 93 8 H 1S -0.00203 0.03180 0.06257 0.03653 0.00000 94 2S -0.00144 0.01403 0.04042 0.02394 0.00000 95 9 H 1S 0.00000 -0.00019 -0.00021 -0.00052 0.00000 96 2S 0.00022 -0.00304 -0.00341 -0.00724 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00014 0.00000 0.00049 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00003 0.00014 0.00000 0.00000 122 3PX 0.00000 0.00009 0.00031 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.23781 52 3PX 0.00000 0.04555 53 3PY 0.00000 0.00000 0.04096 54 3PZ 0.00000 0.00000 0.00000 0.16621 55 4XX 0.00082 0.00000 0.00000 0.00000 0.00118 56 4YY -0.00068 0.00000 0.00000 0.00000 -0.00018 57 4ZZ -0.00716 0.00000 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00034 -0.00008 -0.00111 0.00000 0.00000 62 2S 0.00764 0.00006 0.01967 0.00000 -0.00060 63 2PX 0.00133 0.00597 0.00023 0.00000 0.00003 64 2PY 0.03192 0.00193 0.01608 0.00000 -0.00153 65 2PZ 0.00000 0.00000 0.00000 0.03180 0.00000 66 3S -0.00833 -0.00071 0.01736 0.00000 -0.00162 67 3PX 0.00091 0.00805 -0.00027 0.00000 0.00000 68 3PY 0.01495 0.00111 0.00208 0.00000 -0.00167 69 3PZ 0.00000 0.00000 0.00000 0.05128 0.00000 70 4XX -0.00197 -0.00006 -0.00159 0.00000 0.00003 71 4YY 0.00365 0.00014 0.00065 0.00000 -0.00002 72 4ZZ -0.00049 0.00001 -0.00054 0.00000 0.00001 73 4XY 0.00000 0.00039 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00152 0.00000 76 6 C 1S -0.00004 -0.00007 0.00004 0.00000 0.00000 77 2S -0.00034 0.00062 -0.00192 0.00000 0.00000 78 2PX 0.00018 -0.00011 -0.00018 0.00000 0.00000 79 2PY -0.00388 0.00143 -0.00476 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00155 0.00000 81 3S 0.00529 -0.00007 -0.00283 0.00000 -0.00007 82 3PX -0.00123 0.00018 -0.00193 0.00000 0.00005 83 3PY -0.00162 0.00039 -0.00220 0.00000 -0.00017 84 3PZ 0.00000 0.00000 0.00000 -0.00764 0.00000 85 4XX -0.00017 0.00001 -0.00023 0.00000 0.00000 86 4YY 0.00039 -0.00008 0.00067 0.00000 0.00000 87 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 88 4XY 0.00006 -0.00001 0.00007 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 91 7 H 1S -0.00354 -0.00140 -0.00111 0.00000 -0.00003 92 2S -0.01252 -0.00587 -0.00601 0.00000 -0.00063 93 8 H 1S 0.03846 0.02760 0.01568 0.00000 0.00210 94 2S 0.02198 0.02538 0.01465 0.00000 0.00238 95 9 H 1S -0.00372 -0.00028 -0.00215 0.00000 0.00002 96 2S -0.01238 -0.00249 -0.00824 0.00000 0.00040 97 10 H 1S 0.00010 -0.00002 0.00024 0.00000 0.00000 98 2S 0.00132 -0.00025 0.00260 0.00000 -0.00001 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.00002 -0.00001 0.00002 0.00000 0.00000 105 3PX 0.00002 -0.00001 0.00006 0.00000 0.00000 106 3PY 0.00003 0.00003 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00010 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00002 0.00006 0.00000 0.00000 0.00000 118 2PX 0.00014 0.00030 0.00002 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00065 0.00134 0.00006 0.00000 0.00000 122 3PX 0.00166 0.00264 0.00013 0.00000 -0.00001 123 3PY 0.00001 0.00003 0.00004 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 132 2S 0.00000 0.00002 0.00006 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00006 -0.00011 0.00000 0.00002 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00006 -0.00011 0.00000 0.00002 0.00000 56 57 58 59 60 56 4YY 0.00104 57 4ZZ 0.00005 0.00092 58 4XY 0.00000 0.00000 0.00164 59 4XZ 0.00000 0.00000 0.00000 0.00040 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 61 5 C 1S -0.00026 0.00000 -0.00001 0.00000 0.00000 62 2S 0.00354 -0.00034 0.00012 0.00000 0.00000 63 2PX 0.00029 -0.00002 0.00187 0.00000 0.00000 64 2PY 0.00211 -0.00076 0.00020 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00003 0.00195 66 3S 0.00331 -0.00054 0.00010 0.00000 0.00000 67 3PX -0.00003 -0.00003 0.00051 0.00000 0.00000 68 3PY 0.00082 -0.00055 0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00003 0.00130 70 4XX -0.00003 0.00001 -0.00001 0.00000 0.00000 71 4YY -0.00001 -0.00006 -0.00003 0.00000 0.00000 72 4ZZ -0.00006 0.00002 0.00000 0.00000 0.00000 73 4XY -0.00003 0.00000 -0.00030 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00004 0.00000 0.00002 0.00000 0.00000 79 2PY 0.00008 0.00000 0.00007 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 3S 0.00019 0.00000 0.00013 0.00000 0.00000 82 3PX 0.00004 0.00001 -0.00001 0.00000 0.00000 83 3PY 0.00034 -0.00003 0.00009 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00026 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00006 0.00000 0.00008 0.00000 0.00000 92 2S 0.00079 0.00008 0.00023 0.00000 0.00000 93 8 H 1S -0.00014 -0.00072 0.00426 0.00000 0.00000 94 2S -0.00016 -0.00080 0.00093 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000 96 2S -0.00040 0.00008 0.00038 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05265 62 2S -0.01387 0.32921 63 2PX 0.00000 0.00000 0.42160 64 2PY 0.00000 0.00000 0.00000 0.42211 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32853 66 3S -0.03128 0.21094 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07227 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07092 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12580 70 4XX -0.00159 0.00145 0.00000 0.00000 0.00000 71 4YY -0.00135 -0.00218 0.00000 0.00000 0.00000 72 4ZZ -0.00088 -0.01153 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00055 -0.00184 -0.00102 0.00000 77 2S -0.00055 0.01122 0.02717 0.01615 0.00000 78 2PX -0.00178 0.02692 0.03216 0.03254 0.00000 79 2PY -0.00103 0.01485 0.03174 0.00525 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02180 81 3S 0.00050 0.00702 0.02337 0.00495 0.00000 82 3PX -0.00104 0.01090 0.00177 0.01599 0.00000 83 3PY -0.00018 0.00794 0.00699 0.00013 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03216 85 4XX -0.00008 0.00094 -0.00161 0.00162 0.00000 86 4YY -0.00001 0.00004 0.00098 -0.00072 0.00000 87 4ZZ 0.00000 -0.00035 -0.00054 -0.00022 0.00000 88 4XY -0.00018 0.00194 0.00200 0.00021 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00124 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00016 0.00007 0.00047 0.00000 93 8 H 1S 0.00000 -0.00019 -0.00007 -0.00064 0.00000 94 2S 0.00022 -0.00315 -0.00126 -0.00927 0.00000 95 9 H 1S -0.00201 0.03165 0.08395 0.01576 0.00000 96 2S -0.00135 0.01325 0.05372 0.01045 0.00000 97 10 H 1S 0.00000 -0.00017 -0.00014 -0.00053 0.00000 98 2S 0.00019 -0.00260 -0.00173 -0.00813 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00001 0.00003 0.00000 0.00000 105 3PX 0.00000 0.00001 0.00005 0.00001 0.00000 106 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.22936 67 3PX 0.00000 0.04361 68 3PY 0.00000 0.00000 0.04143 69 3PZ 0.00000 0.00000 0.00000 0.14960 70 4XX 0.00268 0.00000 0.00000 0.00000 0.00151 71 4YY -0.00241 0.00000 0.00000 0.00000 -0.00024 72 4ZZ -0.00738 0.00000 0.00000 0.00000 -0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00021 -0.00062 -0.00077 0.00000 -0.00008 77 2S 0.00872 0.01417 0.00718 0.00000 0.00104 78 2PX 0.01805 0.00174 0.01323 0.00000 -0.00112 79 2PY 0.01752 0.01038 -0.00182 0.00000 0.00248 80 2PZ 0.00000 0.00000 0.00000 0.03211 0.00000 81 3S -0.00765 0.01042 0.00003 0.00000 0.00024 82 3PX 0.00517 -0.00167 0.00835 0.00000 -0.00037 83 3PY 0.01033 0.00301 0.00119 0.00000 0.00040 84 3PZ 0.00000 0.00000 0.00000 0.05151 0.00000 85 4XX 0.00171 -0.00071 0.00064 0.00000 0.00015 86 4YY -0.00079 0.00019 -0.00059 0.00000 -0.00029 87 4ZZ -0.00057 -0.00044 -0.00012 0.00000 -0.00002 88 4XY 0.00069 0.00005 -0.00007 0.00000 -0.00007 89 4XZ 0.00000 0.00000 0.00000 0.00087 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 91 7 H 1S 0.00010 -0.00003 0.00024 0.00000 0.00000 92 2S 0.00142 -0.00021 0.00273 0.00000 -0.00001 93 8 H 1S -0.00374 0.00006 -0.00234 0.00000 0.00000 94 2S -0.01190 -0.00083 -0.00990 0.00000 0.00006 95 9 H 1S 0.03859 0.03703 0.00676 0.00000 0.00492 96 2S 0.02299 0.03285 0.00652 0.00000 0.00477 97 10 H 1S -0.00396 -0.00114 -0.00176 0.00000 -0.00003 98 2S -0.01200 -0.00290 -0.00842 0.00000 -0.00063 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00003 0.00005 0.00002 0.00000 0.00000 101 2PX 0.00003 0.00005 0.00004 0.00000 0.00000 102 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00040 0.00086 0.00020 0.00000 0.00000 105 3PX 0.00043 0.00052 0.00032 0.00000 0.00000 106 3PY 0.00001 -0.00005 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 108 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 109 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00006 -0.00011 -0.00002 0.00000 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00002 0.00005 -0.00002 0.00000 0.00000 122 3PX 0.00004 -0.00010 0.00004 0.00000 0.00000 123 3PY 0.00001 0.00001 -0.00002 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00002 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00001 0.00000 0.00002 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00001 0.00000 0.00002 0.00000 71 72 73 74 75 71 4YY 0.00107 72 4ZZ 0.00009 0.00094 73 4XY 0.00000 0.00000 0.00145 74 4XZ 0.00000 0.00000 0.00000 0.00034 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 76 6 C 1S -0.00001 0.00000 -0.00019 0.00000 0.00000 77 2S -0.00008 -0.00034 0.00203 0.00000 0.00000 78 2PX 0.00026 -0.00051 0.00203 0.00000 0.00000 79 2PY -0.00078 -0.00035 0.00034 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00137 0.00091 81 3S 0.00043 -0.00041 0.00086 0.00000 0.00000 82 3PX 0.00009 -0.00035 0.00009 0.00000 0.00000 83 3PY -0.00050 -0.00027 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00092 0.00070 85 4XX -0.00018 -0.00002 -0.00012 0.00000 0.00000 86 4YY 0.00006 0.00000 0.00002 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 90 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00005 0.00000 0.00006 0.00000 0.00000 94 2S 0.00005 0.00008 0.00030 0.00000 0.00000 95 9 H 1S -0.00109 -0.00073 0.00250 0.00000 0.00000 96 2S -0.00208 -0.00079 0.00054 0.00000 0.00000 97 10 H 1S 0.00010 0.00000 0.00003 0.00000 0.00000 98 2S 0.00094 0.00008 0.00001 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05243 77 2S -0.01354 0.32501 78 2PX 0.00000 0.00000 0.41243 79 2PY 0.00000 0.00000 0.00000 0.42338 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.35122 81 3S -0.03176 0.21384 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.08063 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.06273 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.14076 85 4XX -0.00133 -0.00244 0.00000 0.00000 0.00000 86 4YY -0.00164 0.00217 0.00000 0.00000 0.00000 87 4ZZ -0.00090 -0.01133 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00015 0.00020 0.00030 0.00000 95 9 H 1S 0.00000 -0.00020 -0.00069 -0.00003 0.00000 96 2S 0.00024 -0.00343 -0.00961 -0.00028 0.00000 97 10 H 1S -0.00203 0.03163 0.00103 0.09860 0.00000 98 2S -0.00111 0.01069 0.00089 0.06255 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 -0.00012 0.00000 0.00000 101 2PX 0.00000 -0.00008 -0.00034 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 104 3S 0.00003 -0.00086 -0.00464 -0.00025 0.00000 105 3PX 0.00006 -0.00148 -0.00407 -0.00018 0.00000 106 3PY 0.00000 0.00013 -0.00008 0.00010 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00182 108 4XX 0.00000 0.00005 0.00035 -0.00001 0.00000 109 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00001 0.00023 0.00078 0.00000 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00002 0.00007 0.00004 0.00000 122 3PX 0.00000 0.00005 0.00014 0.00008 0.00000 123 3PY 0.00000 0.00003 0.00004 0.00004 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.27547 82 3PX 0.00000 0.06010 83 3PY 0.00000 0.00000 0.03871 84 3PZ 0.00000 0.00000 0.00000 0.17629 85 4XX -0.00227 0.00000 0.00000 0.00000 0.00123 86 4YY 0.00271 0.00000 0.00000 0.00000 -0.00032 87 4ZZ -0.00733 0.00000 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 92 2S 0.00010 -0.00001 0.00040 0.00000 0.00000 93 8 H 1S 0.00009 0.00015 0.00006 0.00000 0.00000 94 2S 0.00110 0.00160 0.00063 0.00000 0.00000 95 9 H 1S -0.00406 -0.00137 -0.00027 0.00000 0.00014 96 2S -0.01379 -0.00798 -0.00068 0.00000 0.00101 97 10 H 1S 0.04123 0.00089 0.04005 0.00000 -0.00121 98 2S 0.01661 0.00115 0.03335 0.00000 -0.00334 99 11 O 1S 0.00013 0.00001 -0.00001 0.00000 0.00000 100 2S -0.00250 0.00001 0.00026 0.00000 0.00000 101 2PX -0.00255 -0.00133 0.00018 0.00000 0.00003 102 2PY 0.00041 0.00041 -0.00055 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 -0.00183 0.00000 104 3S -0.01433 -0.00748 0.00041 0.00000 0.00009 105 3PX -0.00811 -0.00246 0.00047 0.00000 0.00052 106 3PY 0.00180 0.00110 -0.00235 0.00000 0.00008 107 3PZ 0.00000 0.00000 0.00000 -0.01039 0.00000 108 4XX 0.00040 0.00105 0.00000 0.00000 0.00000 109 4YY 0.00018 0.00003 0.00002 0.00000 0.00000 110 4ZZ -0.00001 -0.00004 -0.00002 0.00000 0.00000 111 4XY -0.00006 -0.00003 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 113 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 114 12 H 1S 0.00028 0.00047 -0.00001 0.00000 0.00000 115 2S 0.00230 0.00275 -0.00001 0.00000 -0.00001 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00002 0.00005 0.00001 0.00000 0.00000 118 2PX 0.00009 0.00012 0.00009 0.00000 0.00000 119 2PY 0.00006 0.00013 0.00004 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00057 0.00101 0.00038 0.00000 0.00000 122 3PX 0.00124 0.00122 0.00076 0.00000 0.00000 123 3PY 0.00090 0.00109 0.00022 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00004 -0.00008 -0.00004 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00004 0.00000 -0.00004 0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00004 0.00000 -0.00004 0.00001 0.00000 86 87 88 89 90 86 4YY 0.00181 87 4ZZ -0.00003 0.00092 88 4XY 0.00000 0.00000 0.00091 89 4XZ 0.00000 0.00000 0.00000 0.00068 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 96 2S -0.00048 0.00009 -0.00009 0.00000 0.00000 97 10 H 1S 0.00723 -0.00071 0.00011 0.00000 0.00000 98 2S 0.00644 -0.00065 0.00002 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00002 0.00004 0.00000 0.00000 105 3PX -0.00009 0.00002 0.00007 0.00000 0.00000 106 3PY -0.00001 0.00000 -0.00005 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21812 92 2S 0.11532 0.16429 93 8 H 1S -0.00001 -0.00083 0.21719 94 2S -0.00082 -0.00384 0.11409 0.15750 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21758 96 2S 0.00000 -0.00020 -0.00079 -0.00379 0.11334 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00002 0.00000 -0.00016 -0.00086 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 106 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 116 13 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 117 2S -0.00001 -0.00036 0.00000 0.00000 0.00000 118 2PX -0.00002 -0.00133 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00035 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.00061 -0.00411 0.00000 -0.00005 0.00000 122 3PX -0.00080 -0.00451 0.00000 -0.00013 0.00000 123 3PY -0.00027 0.00081 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00069 0.00000 0.00000 0.00000 132 2S 0.00065 0.00560 0.00000 -0.00001 0.00000 133 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 134 2S 0.00002 0.00012 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 136 2S 0.00002 0.00012 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.15587 97 10 H 1S -0.00086 0.21573 98 2S -0.00436 0.11042 0.15572 99 11 O 1S 0.00000 0.00000 -0.00001 2.07428 100 2S 0.00000 0.00000 0.00002 -0.04130 0.50172 101 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00041 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.00002 -0.00026 0.00000 -0.03912 0.44105 105 3PX -0.00004 -0.00049 -0.00233 0.00000 0.00000 106 3PY 0.00000 0.00007 0.00215 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 -0.00009 -0.00074 0.00678 109 4YY 0.00000 0.00000 -0.00004 -0.00042 -0.00521 110 4ZZ 0.00000 0.00000 0.00002 -0.00040 -0.00556 111 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 -0.00003 -0.00111 0.01836 115 2S 0.00001 0.00001 -0.00026 0.00096 -0.01326 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 -0.00005 0.00000 -0.00008 122 3PX 0.00000 0.00000 -0.00007 0.00000 -0.00001 123 3PY 0.00000 0.00000 -0.00007 0.00002 -0.00030 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00002 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00002 101 102 103 104 105 101 2PX 0.54248 102 2PY 0.00000 0.67930 103 2PZ 0.00000 0.00000 0.80724 104 3S 0.00000 0.00000 0.00000 0.70657 105 3PX 0.14282 0.00000 0.00000 0.00000 0.15246 106 3PY 0.00000 0.22510 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.29938 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00786 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.01228 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00683 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.06513 0.02531 0.00000 0.01202 0.06644 115 2S 0.01739 0.00581 0.00000 -0.04830 0.02786 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 -0.00004 -0.00002 118 2PX 0.00000 0.00000 0.00000 -0.00004 -0.00005 119 2PY 0.00000 -0.00001 0.00000 -0.00031 -0.00009 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00002 -0.00037 0.00000 -0.00137 0.00013 122 3PX -0.00007 -0.00005 0.00000 -0.00044 -0.00065 123 3PY 0.00007 0.00104 0.00000 -0.00437 -0.00002 124 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00002 0.00000 0.00001 0.00002 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 134 2S -0.00004 -0.00001 0.00017 0.00024 -0.00043 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 136 2S -0.00004 -0.00001 0.00017 0.00024 -0.00043 106 107 108 109 110 106 3PY 0.29802 107 3PZ 0.00000 0.44446 108 4XX 0.00000 0.00000 0.00143 109 4YY 0.00000 0.00000 -0.00012 0.00313 110 4ZZ 0.00000 0.00000 -0.00002 -0.00018 0.00064 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.03419 0.00000 0.00434 0.00293 -0.00086 115 2S 0.01281 0.00000 0.00192 0.00205 -0.00024 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00032 0.00000 0.00000 0.00000 0.00000 118 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 119 2PY -0.00088 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 3S -0.00264 0.00000 0.00004 -0.00007 0.00002 122 3PX -0.00034 0.00000 0.00001 -0.00002 0.00000 123 3PY 0.00391 0.00000 0.00003 0.00024 0.00001 124 3PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 125 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00005 0.00000 0.00000 0.00000 0.00000 127 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 128 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00029 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00007 0.00002 0.00000 0.00000 0.00000 134 2S -0.00001 0.00136 0.00000 0.00000 0.00000 135 16 H 1S -0.00007 0.00002 0.00000 0.00000 0.00000 136 2S -0.00001 0.00136 0.00000 -0.00001 0.00000 111 112 113 114 115 111 4XY 0.00240 112 4XZ 0.00000 0.00024 113 4YZ 0.00000 0.00000 0.00199 114 12 H 1S 0.00567 0.00000 0.00000 0.19744 115 2S 0.00049 0.00000 0.00000 0.05587 0.05200 116 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 117 2S 0.00000 0.00000 0.00000 -0.00001 0.00037 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00010 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00192 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00001 0.00000 0.00000 0.00015 0.00271 122 3PX -0.00002 0.00000 0.00000 -0.00013 0.00002 123 3PY 0.00003 0.00000 0.00000 0.00293 0.00818 124 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 -0.00012 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 132 2S 0.00000 0.00000 0.00000 0.00003 -0.00028 133 15 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00066 134 2S 0.00000 0.00001 0.00002 0.00002 0.00198 135 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00066 136 2S 0.00000 0.00001 0.00002 0.00002 0.00199 116 117 118 119 120 116 13 C 1S 2.05065 117 2S -0.01136 0.29636 118 2PX 0.00000 0.00000 0.39308 119 2PY 0.00000 0.00000 0.00000 0.40455 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.40095 121 3S -0.03521 0.24162 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.11973 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.11942 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.10392 125 4XX -0.00135 -0.00247 0.00000 0.00000 0.00000 126 4YY -0.00147 0.00015 0.00000 0.00000 0.00000 127 4ZZ -0.00145 -0.00024 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00172 0.02862 0.00016 0.09752 0.00000 132 2S -0.00078 0.01333 0.00002 0.05663 0.00000 133 15 H 1S -0.00163 0.02651 0.02543 0.00756 0.06285 134 2S -0.00050 0.00965 0.01511 0.00454 0.04062 135 16 H 1S -0.00163 0.02651 0.02544 0.00758 0.06282 136 2S -0.00050 0.00965 0.01512 0.00455 0.04061 121 122 123 124 125 121 3S 0.35109 122 3PX 0.00000 0.11772 123 3PY 0.00000 0.00000 0.11529 124 3PZ 0.00000 0.00000 0.00000 0.08484 125 4XX -0.00045 0.00000 0.00000 0.00000 0.00091 126 4YY -0.00047 0.00000 0.00000 0.00000 -0.00018 127 4ZZ -0.00033 0.00000 0.00000 0.00000 0.00002 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.02967 0.00003 0.06951 0.00000 -0.00095 132 2S 0.00082 -0.00007 0.06216 0.00000 -0.00237 133 15 H 1S 0.03190 0.01875 0.00603 0.03993 -0.00032 134 2S 0.00423 0.01746 0.00541 0.03865 -0.00019 135 16 H 1S 0.03190 0.01875 0.00604 0.03992 -0.00032 136 2S 0.00422 0.01746 0.00542 0.03864 -0.00019 126 127 128 129 130 126 4YY 0.00166 127 4ZZ -0.00017 0.00108 128 4XY 0.00000 0.00000 0.00060 129 4XZ 0.00000 0.00000 0.00000 0.00164 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 131 14 H 1S 0.00724 -0.00076 0.00001 0.00000 0.00000 132 2S 0.00568 -0.00187 0.00000 0.00000 0.00000 133 15 H 1S -0.00071 0.00249 0.00041 0.00304 0.00077 134 2S -0.00163 0.00237 0.00008 0.00076 0.00016 135 16 H 1S -0.00071 0.00248 0.00041 0.00304 0.00077 136 2S -0.00163 0.00237 0.00008 0.00076 0.00016 131 132 133 134 135 131 14 H 1S 0.21102 132 2S 0.09967 0.12223 133 15 H 1S -0.00038 -0.00504 0.21149 134 2S -0.00578 -0.01359 0.10805 0.14933 135 16 H 1S -0.00038 -0.00504 -0.00046 -0.00792 0.21150 136 2S -0.00578 -0.01359 -0.00792 -0.02636 0.10805 136 136 2S 0.14935 Gross orbital populations: 1 1 1 C 1S 1.99206 2 2S 0.71645 3 2PX 0.69668 4 2PY 0.73334 5 2PZ 0.59204 6 3S 0.42107 7 3PX 0.09770 8 3PY 0.07573 9 3PZ 0.37388 10 4XX 0.00426 11 4YY 0.00477 12 4ZZ -0.02629 13 4XY 0.02414 14 4XZ 0.01194 15 4YZ 0.01018 16 2 C 1S 1.99187 17 2S 0.70557 18 2PX 0.73629 19 2PY 0.74418 20 2PZ 0.60801 21 3S 0.43752 22 3PX 0.07509 23 3PY 0.11322 24 3PZ 0.42674 25 4XX 0.00387 26 4YY 0.00302 27 4ZZ -0.02358 28 4XY 0.01161 29 4XZ 0.00563 30 4YZ 0.00557 31 3 C 1S 1.99190 32 2S 0.71060 33 2PX 0.76272 34 2PY 0.74324 35 2PZ 0.56757 36 3S 0.53087 37 3PX 0.19244 38 3PY 0.24797 39 3PZ 0.43687 40 4XX 0.00100 41 4YY 0.01386 42 4ZZ -0.02470 43 4XY 0.01087 44 4XZ 0.00716 45 4YZ 0.00191 46 4 C 1S 1.99186 47 2S 0.70633 48 2PX 0.74920 49 2PY 0.75271 50 2PZ 0.58427 51 3S 0.50866 52 3PX 0.20230 53 3PY 0.18213 54 3PZ 0.44359 55 4XX 0.00771 56 4YY 0.00390 57 4ZZ -0.02440 58 4XY 0.01417 59 4XZ 0.00346 60 4YZ 0.00455 61 5 C 1S 1.99189 62 2S 0.71080 63 2PX 0.75128 64 2PY 0.76105 65 2PZ 0.56179 66 3S 0.52266 67 3PX 0.22975 68 3PY 0.17388 69 3PZ 0.42527 70 4XX 0.01132 71 4YY 0.00143 72 4ZZ -0.02466 73 4XY 0.01293 74 4XZ 0.00282 75 4YZ 0.00622 76 6 C 1S 1.99185 77 2S 0.70617 78 2PX 0.75107 79 2PY 0.75253 80 2PZ 0.59407 81 3S 0.51063 82 3PX 0.19455 83 3PY 0.19498 84 3PZ 0.45091 85 4XX 0.00141 86 4YY 0.01422 87 4ZZ -0.02435 88 4XY 0.00952 89 4XZ 0.00585 90 4YZ 0.00218 91 7 H 1S 0.53441 92 2S 0.34511 93 8 H 1S 0.53348 94 2S 0.34308 95 9 H 1S 0.53376 96 2S 0.33821 97 10 H 1S 0.53004 98 2S 0.33309 99 11 O 1S 1.99223 100 2S 0.89792 101 2PX 0.82892 102 2PY 0.98556 103 2PZ 1.11676 104 3S 1.00859 105 3PX 0.43668 106 3PY 0.61377 107 3PZ 0.74157 108 4XX 0.02167 109 4YY -0.00333 110 4ZZ -0.01406 111 4XY 0.01401 112 4XZ 0.00194 113 4YZ 0.00397 114 12 H 1S 0.47633 115 2S 0.11046 116 13 C 1S 1.99188 117 2S 0.67335 118 2PX 0.70469 119 2PY 0.71946 120 2PZ 0.71323 121 3S 0.66517 122 3PX 0.33182 123 3PY 0.39589 124 3PZ 0.35264 125 4XX -0.00124 126 4YY 0.00721 127 4ZZ 0.00367 128 4XY 0.00484 129 4XZ 0.01200 130 4YZ 0.00259 131 14 H 1S 0.52416 132 2S 0.30524 133 15 H 1S 0.52365 134 2S 0.31531 135 16 H 1S 0.52365 136 2S 0.31533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.604700 0.465219 0.009890 -0.049611 -0.013404 0.518474 2 C 0.465219 4.856719 0.545029 -0.031016 -0.031775 -0.066937 3 C 0.009890 0.545029 4.927457 0.525935 -0.028514 -0.048364 4 C -0.049611 -0.031016 0.525935 4.889550 0.544424 -0.030502 5 C -0.013404 -0.031775 -0.028514 0.544424 4.846963 0.539992 6 C 0.518474 -0.066937 -0.048364 -0.030502 0.539992 4.980951 7 H 0.004726 -0.040353 0.351001 -0.044933 0.004912 0.000517 8 H 0.000951 0.003905 -0.039176 0.357426 -0.042422 0.004260 9 H 0.004416 0.000730 0.004821 -0.043070 0.358193 -0.041512 10 H -0.033733 0.006458 0.000430 0.004592 -0.042800 0.343419 11 O 0.301872 -0.075106 0.003789 0.000210 0.002958 -0.059490 12 H -0.022958 -0.018965 0.000163 -0.000024 -0.000201 0.006778 13 C -0.061430 0.320798 -0.057880 0.007673 0.000016 0.008315 14 H 0.003118 -0.026009 -0.000535 0.000097 0.000017 -0.000171 15 H -0.002152 -0.032039 0.000126 -0.000149 0.000029 -0.000074 16 H -0.002152 -0.032042 0.000128 -0.000149 0.000029 -0.000074 7 8 9 10 11 12 1 C 0.004726 0.000951 0.004416 -0.033733 0.301872 -0.022958 2 C -0.040353 0.003905 0.000730 0.006458 -0.075106 -0.018965 3 C 0.351001 -0.039176 0.004821 0.000430 0.003789 0.000163 4 C -0.044933 0.357426 -0.043070 0.004592 0.000210 -0.000024 5 C 0.004912 -0.042422 0.358193 -0.042800 0.002958 -0.000201 6 C 0.000517 0.004260 -0.041512 0.343419 -0.059490 0.006778 7 H 0.613055 -0.005504 -0.000201 0.000018 -0.000060 -0.000015 8 H -0.005504 0.602874 -0.005398 -0.000168 0.000002 0.000000 9 H -0.000201 -0.005398 0.600122 -0.006080 -0.000061 0.000005 10 H 0.000018 -0.000168 -0.006080 0.592291 -0.000844 -0.000272 11 O -0.000060 0.000002 -0.000061 -0.000844 8.237985 0.239922 12 H -0.000015 0.000000 0.000005 -0.000272 0.239922 0.361190 13 C -0.010869 -0.000182 0.000007 -0.000190 -0.007736 0.016123 14 H 0.006941 -0.000013 0.000000 0.000002 0.000338 -0.000281 15 H 0.000144 0.000003 0.000000 0.000000 0.001216 0.002657 16 H 0.000144 0.000003 0.000000 0.000000 0.001214 0.002665 13 14 15 16 1 C -0.061430 0.003118 -0.002152 -0.002152 2 C 0.320798 -0.026009 -0.032039 -0.032042 3 C -0.057880 -0.000535 0.000126 0.000128 4 C 0.007673 0.000097 -0.000149 -0.000149 5 C 0.000016 0.000017 0.000029 0.000029 6 C 0.008315 -0.000171 -0.000074 -0.000074 7 H -0.010869 0.006941 0.000144 0.000144 8 H -0.000182 -0.000013 0.000003 0.000003 9 H 0.000007 0.000000 0.000000 0.000000 10 H -0.000190 0.000002 0.000000 0.000000 11 O -0.007736 0.000338 0.001216 0.001214 12 H 0.016123 -0.000281 0.002657 0.002665 13 C 5.280213 0.362875 0.359739 0.359729 14 H 0.362875 0.532604 -0.024789 -0.024790 15 H 0.359739 -0.024789 0.576918 -0.042670 16 H 0.359729 -0.024790 -0.042670 0.576945 Mulliken atomic charges: 1 1 C 0.272073 2 C 0.155386 3 C -0.194299 4 C -0.130451 5 C -0.138417 6 C -0.155582 7 H 0.120477 8 H 0.123441 9 H 0.128029 10 H 0.136879 11 O -0.646210 12 H 0.413213 13 C -0.577199 14 H 0.170597 15 H 0.161042 16 H 0.161020 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.272073 2 C 0.155386 3 C -0.073822 4 C -0.007010 5 C -0.010387 6 C -0.018704 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.232997 12 H 0.000000 13 C -0.084539 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.483543 2 C -0.057361 3 C 0.036251 4 C -0.116966 5 C 0.052888 6 C -0.106107 7 H 0.010559 8 H 0.013761 9 H 0.014957 10 H 0.035257 11 O -0.678591 12 H 0.284492 13 C 0.096215 14 H 0.007477 15 H -0.038184 16 H -0.038192 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.483543 2 C -0.057361 3 C 0.046810 4 C -0.103205 5 C 0.067845 6 C -0.070850 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.394100 12 H 0.000000 13 C 0.027317 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 903.0162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1275 Y= -1.2337 Z= -0.0003 Tot= 1.6713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3903 YY= -46.8392 ZZ= -49.9700 XY= 1.7339 XZ= 0.0009 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0095 YY= -1.4394 ZZ= -4.5701 XY= 1.7339 XZ= 0.0009 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4707 YYY= -3.6077 ZZZ= 0.0003 XYY= 4.4116 XXY= 4.3506 XXZ= -0.0012 XZZ= -6.4427 YZZ= 2.6355 YYZ= -0.0010 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -606.9369 YYYY= -447.0060 ZZZZ= -56.4601 XXXY= -24.2175 XXXZ= -0.0016 YYYX= 6.3090 YYYZ= -0.0060 ZZZX= -0.0069 ZZZY= -0.0093 XXYY= -183.4813 XXZZ= -126.8018 YYZZ= -91.8682 XXYZ= -0.0049 YYXZ= 0.0003 ZZXY= -2.7454 N-N= 3.474698496717D+02 E-N=-1.500733092371D+03 KE= 3.434832622763D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17454 29.02543 2 (A)--O -10.24227 15.88484 3 (A)--O -10.19634 15.88187 4 (A)--O -10.19340 15.88114 5 (A)--O -10.18568 15.88056 6 (A)--O -10.18456 15.87968 7 (A)--O -10.17890 15.88011 8 (A)--O -10.17791 15.88119 9 (A)--O -1.05445 2.53695 10 (A)--O -0.84555 1.54113 11 (A)--O -0.77169 1.48571 12 (A)--O -0.73296 1.70603 13 (A)--O -0.68947 1.52112 14 (A)--O -0.60150 1.50096 15 (A)--O -0.59775 1.62194 16 (A)--O -0.53377 1.52031 17 (A)--O -0.48814 1.22044 18 (A)--O -0.46022 1.47664 19 (A)--O -0.43440 0.99101 20 (A)--O -0.43109 1.34744 21 (A)--O -0.41003 1.29343 22 (A)--O -0.39646 1.23576 23 (A)--O -0.38713 1.48597 24 (A)--O -0.38298 1.92869 25 (A)--O -0.35041 1.51126 26 (A)--O -0.33216 1.61877 27 (A)--O -0.32695 1.35302 28 (A)--O -0.24107 1.14199 29 (A)--O -0.21423 1.50823 30 (A)--V 0.00571 1.37287 31 (A)--V 0.01781 1.52816 32 (A)--V 0.06441 1.24340 33 (A)--V 0.10066 1.01931 34 (A)--V 0.13415 0.96745 35 (A)--V 0.14492 1.23630 36 (A)--V 0.14530 1.16020 37 (A)--V 0.17147 1.04276 38 (A)--V 0.17692 1.27758 39 (A)--V 0.19643 1.52936 40 (A)--V 0.19879 1.19938 41 (A)--V 0.23096 1.78125 42 (A)--V 0.25439 2.20525 43 (A)--V 0.30832 1.44492 44 (A)--V 0.32518 1.60686 45 (A)--V 0.35533 1.83262 46 (A)--V 0.37001 1.96216 47 (A)--V 0.48474 2.43608 48 (A)--V 0.50873 1.81789 49 (A)--V 0.51975 1.91499 50 (A)--V 0.53438 1.96667 51 (A)--V 0.55234 1.70315 52 (A)--V 0.55601 1.87140 53 (A)--V 0.59708 2.42384 54 (A)--V 0.60899 2.09122 55 (A)--V 0.61117 2.26881 56 (A)--V 0.61843 1.93933 57 (A)--V 0.62157 2.30074 58 (A)--V 0.62961 2.49180 59 (A)--V 0.64962 2.07713 60 (A)--V 0.67295 2.22643 61 (A)--V 0.70869 2.37248 62 (A)--V 0.71912 2.15445 63 (A)--V 0.74785 2.44014 64 (A)--V 0.77747 2.76886 65 (A)--V 0.79423 2.35980 66 (A)--V 0.83664 2.65475 67 (A)--V 0.83767 2.89611 68 (A)--V 0.85945 2.60803 69 (A)--V 0.85986 2.58585 70 (A)--V 0.86989 2.67516 71 (A)--V 0.92163 2.63160 72 (A)--V 0.92919 2.59230 73 (A)--V 0.94475 2.71691 74 (A)--V 0.96669 2.60281 75 (A)--V 0.98426 3.25439 76 (A)--V 1.01806 2.40312 77 (A)--V 1.04722 2.60429 78 (A)--V 1.06267 2.49000 79 (A)--V 1.10682 2.39367 80 (A)--V 1.13056 2.43295 81 (A)--V 1.17864 2.37434 82 (A)--V 1.23979 2.61271 83 (A)--V 1.25318 2.39120 84 (A)--V 1.27862 2.90140 85 (A)--V 1.35228 2.47931 86 (A)--V 1.37170 2.45674 87 (A)--V 1.38589 2.53741 88 (A)--V 1.41833 2.57884 89 (A)--V 1.45585 2.61798 90 (A)--V 1.48735 2.65609 91 (A)--V 1.50447 2.73593 92 (A)--V 1.50824 2.68058 93 (A)--V 1.73380 2.81683 94 (A)--V 1.73549 2.96194 95 (A)--V 1.75834 3.03308 96 (A)--V 1.79551 3.19492 97 (A)--V 1.82845 3.22273 98 (A)--V 1.85682 3.01409 99 (A)--V 1.90009 3.17990 100 (A)--V 1.91657 3.21186 101 (A)--V 1.91861 3.37293 102 (A)--V 1.96452 3.26215 103 (A)--V 1.98253 3.53527 104 (A)--V 1.99134 3.19196 105 (A)--V 2.08161 3.68479 106 (A)--V 2.10603 3.54428 107 (A)--V 2.14851 3.40637 108 (A)--V 2.17605 3.59084 109 (A)--V 2.24370 3.45074 110 (A)--V 2.28402 3.54350 111 (A)--V 2.28518 3.76829 112 (A)--V 2.29621 3.80268 113 (A)--V 2.32359 3.58308 114 (A)--V 2.33318 3.78037 115 (A)--V 2.33785 3.61290 116 (A)--V 2.44289 3.82968 117 (A)--V 2.53591 3.79666 118 (A)--V 2.55727 4.10755 119 (A)--V 2.61246 4.16711 120 (A)--V 2.66503 3.94403 121 (A)--V 2.69600 4.58507 122 (A)--V 2.74122 4.44584 123 (A)--V 2.76556 4.56314 124 (A)--V 2.79359 4.50442 125 (A)--V 2.85028 4.60559 126 (A)--V 2.99555 4.75567 127 (A)--V 3.13641 5.00208 128 (A)--V 3.42298 5.26738 129 (A)--V 3.97507 10.63917 130 (A)--V 4.09427 10.19258 131 (A)--V 4.11954 10.22264 132 (A)--V 4.17158 10.29965 133 (A)--V 4.28098 10.36419 134 (A)--V 4.39218 10.24212 135 (A)--V 4.41801 10.30919 136 (A)--V 4.74959 10.51504 Total kinetic energy from orbitals= 3.434832622763D+02 Exact polarizability: 96.702 1.149 84.114 0.001 0.002 32.612 Approx polarizability: 150.975 -4.021 140.987 0.002 0.004 48.182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130634 -0.000166168 0.000000225 2 6 0.000037772 0.000131748 -0.000000097 3 6 0.000032904 -0.000130289 -0.000000495 4 6 -0.000156070 0.000097124 -0.000000104 5 6 0.000226087 0.000098833 -0.000000016 6 6 -0.000077794 -0.000188955 0.000000508 7 1 -0.000022928 0.000025158 0.000000103 8 1 -0.000000516 0.000008093 -0.000000062 9 1 -0.000018867 -0.000004614 0.000000050 10 1 0.000022758 0.000058635 0.000000134 11 8 0.000066761 0.000194211 -0.000001293 12 1 0.000028387 -0.000060740 0.000001109 13 6 -0.000012707 -0.000083832 -0.000000881 14 1 -0.000012705 -0.000001754 0.000000828 15 1 0.000008748 0.000010960 -0.000000163 16 1 0.000008803 0.000011592 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226087 RMS 0.000076095 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000131( 1) -0.000166( 17) 0.000000( 33) 2 C 0.000038( 2) 0.000132( 18) 0.000000( 34) 3 C 0.000033( 3) -0.000130( 19) 0.000000( 35) 4 C -0.000156( 4) 0.000097( 20) 0.000000( 36) 5 C 0.000226( 5) 0.000099( 21) 0.000000( 37) 6 C -0.000078( 6) -0.000189( 22) 0.000001( 38) 7 H -0.000023( 7) 0.000025( 23) 0.000000( 39) 8 H -0.000001( 8) 0.000008( 24) 0.000000( 40) 9 H -0.000019( 9) -0.000005( 25) 0.000000( 41) 10 H 0.000023( 10) 0.000059( 26) 0.000000( 42) 11 O 0.000067( 11) 0.000194( 27) -0.000001( 43) 12 H 0.000028( 12) -0.000061( 28) 0.000001( 44) 13 C -0.000013( 13) -0.000084( 29) -0.000001( 45) 14 H -0.000013( 14) -0.000002( 30) 0.000001( 46) 15 H 0.000009( 15) 0.000011( 31) 0.000000( 47) 16 H 0.000009( 16) 0.000012( 32) 0.000000( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000226087 RMS 0.000076095 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4698496717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 347.4698496717 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) = -346.783631424 A.U. after 10 cycles Convg = 0.5304D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17273 -10.24285 -10.19362 -10.19197 -10.18772 Alpha occ. eigenvalues -- -10.18710 -10.18085 -10.18079 -1.05268 -0.84685 Alpha occ. eigenvalues -- -0.77134 -0.73447 -0.68865 -0.60160 -0.59888 Alpha occ. eigenvalues -- -0.53431 -0.48956 -0.46116 -0.43234 -0.43119 Alpha occ. eigenvalues -- -0.41076 -0.39379 -0.38542 -0.38318 -0.35171 Alpha occ. eigenvalues -- -0.33296 -0.32812 -0.24256 -0.21505 Alpha virt. eigenvalues -- 0.00417 0.01628 0.06961 0.09694 0.13604 Alpha virt. eigenvalues -- 0.14727 0.14852 0.16818 0.17393 0.19681 Alpha virt. eigenvalues -- 0.19826 0.23165 0.25481 0.30747 0.32263 Alpha virt. eigenvalues -- 0.35391 0.36917 0.48572 0.50742 0.51946 Alpha virt. eigenvalues -- 0.53400 0.55120 0.55592 0.59606 0.60702 Alpha virt. eigenvalues -- 0.60990 0.61491 0.61949 0.62892 0.64805 Alpha virt. eigenvalues -- 0.67141 0.71140 0.71782 0.74970 0.78049 Alpha virt. eigenvalues -- 0.79438 0.83479 0.83544 0.85738 0.86416 Alpha virt. eigenvalues -- 0.86986 0.91877 0.92775 0.94712 0.96495 Alpha virt. eigenvalues -- 0.98669 1.01824 1.04903 1.06253 1.10538 Alpha virt. eigenvalues -- 1.12942 1.17775 1.23940 1.25168 1.27971 Alpha virt. eigenvalues -- 1.35304 1.37216 1.38452 1.41865 1.45401 Alpha virt. eigenvalues -- 1.48491 1.50449 1.50606 1.73567 1.73591 Alpha virt. eigenvalues -- 1.75776 1.79431 1.82921 1.85792 1.89950 Alpha virt. eigenvalues -- 1.91510 1.91780 1.96552 1.98079 1.99189 Alpha virt. eigenvalues -- 2.08021 2.10479 2.14887 2.17550 2.24155 Alpha virt. eigenvalues -- 2.28416 2.28487 2.29757 2.32222 2.33571 Alpha virt. eigenvalues -- 2.33794 2.44475 2.53638 2.55607 2.61068 Alpha virt. eigenvalues -- 2.66347 2.69538 2.73983 2.76393 2.79290 Alpha virt. eigenvalues -- 2.84897 2.99539 3.13570 3.42150 3.97667 Alpha virt. eigenvalues -- 4.09250 4.11831 4.17143 4.28134 4.39235 Alpha virt. eigenvalues -- 4.41631 4.74855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.598306 0.463540 0.009256 -0.049067 -0.013610 0.518599 2 C 0.463540 4.855857 0.545692 -0.031358 -0.031645 -0.067470 3 C 0.009256 0.545692 4.927448 0.525283 -0.028335 -0.048200 4 C -0.049067 -0.031358 0.525283 4.894046 0.544641 -0.030434 5 C -0.013610 -0.031645 -0.028335 0.544641 4.851608 0.539587 6 C 0.518599 -0.067470 -0.048200 -0.030434 0.539587 4.983772 7 H 0.004715 -0.039049 0.350773 -0.045849 0.004896 0.000523 8 H 0.000946 0.003982 -0.039524 0.355814 -0.044158 0.004346 9 H 0.004470 0.000724 0.004908 -0.044659 0.356447 -0.042273 10 H -0.032359 0.006505 0.000425 0.004598 -0.043961 0.342595 11 O 0.304792 -0.074845 0.003798 0.000217 0.002985 -0.060044 12 H -0.022327 -0.018702 0.000170 -0.000025 -0.000199 0.006732 13 C -0.060586 0.322329 -0.057270 0.007555 0.000063 0.008181 14 H 0.003241 -0.026419 -0.000849 0.000115 0.000016 -0.000171 15 H -0.002332 -0.031849 0.000155 -0.000149 0.000028 -0.000075 16 H -0.002332 -0.031852 0.000157 -0.000149 0.000028 -0.000075 7 8 9 10 11 12 1 C 0.004715 0.000946 0.004470 -0.032359 0.304792 -0.022327 2 C -0.039049 0.003982 0.000724 0.006505 -0.074845 -0.018702 3 C 0.350773 -0.039524 0.004908 0.000425 0.003798 0.000170 4 C -0.045849 0.355814 -0.044659 0.004598 0.000217 -0.000025 5 C 0.004896 -0.044158 0.356447 -0.043961 0.002985 -0.000199 6 C 0.000523 0.004346 -0.042273 0.342595 -0.060044 0.006732 7 H 0.612319 -0.005594 -0.000205 0.000018 -0.000060 -0.000015 8 H -0.005594 0.616566 -0.005616 -0.000171 0.000002 0.000000 9 H -0.000205 -0.005616 0.615550 -0.006215 -0.000062 0.000005 10 H 0.000018 -0.000171 -0.006215 0.594794 -0.000827 -0.000266 11 O -0.000060 0.000002 -0.000062 -0.000827 8.232162 0.240670 12 H -0.000015 0.000000 0.000005 -0.000266 0.240670 0.354907 13 C -0.010535 -0.000184 0.000007 -0.000188 -0.007491 0.016107 14 H 0.006862 -0.000013 0.000000 0.000002 0.000336 -0.000278 15 H 0.000136 0.000003 0.000000 0.000000 0.001181 0.002606 16 H 0.000135 0.000003 0.000000 0.000000 0.001180 0.002614 13 14 15 16 1 C -0.060586 0.003241 -0.002332 -0.002332 2 C 0.322329 -0.026419 -0.031849 -0.031852 3 C -0.057270 -0.000849 0.000155 0.000157 4 C 0.007555 0.000115 -0.000149 -0.000149 5 C 0.000063 0.000016 0.000028 0.000028 6 C 0.008181 -0.000171 -0.000075 -0.000075 7 H -0.010535 0.006862 0.000136 0.000135 8 H -0.000184 -0.000013 0.000003 0.000003 9 H 0.000007 0.000000 0.000000 0.000000 10 H -0.000188 0.000002 0.000000 0.000000 11 O -0.007491 0.000336 0.001181 0.001180 12 H 0.016107 -0.000278 0.002606 0.002614 13 C 5.274186 0.363273 0.361319 0.361310 14 H 0.363273 0.530355 -0.024352 -0.024353 15 H 0.361319 -0.024352 0.567115 -0.041034 16 H 0.361310 -0.024353 -0.041034 0.567141 Mulliken atomic charges: 1 1 C 0.274748 2 C 0.154560 3 C -0.193887 4 C -0.130578 5 C -0.138389 6 C -0.155594 7 H 0.120929 8 H 0.113601 9 H 0.116920 10 H 0.135051 11 O -0.643996 12 H 0.418000 13 C -0.578075 14 H 0.172235 15 H 0.167249 16 H 0.167228 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.274748 2 C 0.154560 3 C -0.072958 4 C -0.016978 5 C -0.021470 6 C -0.020543 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.225996 12 H 0.000000 13 C -0.071363 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.485527 2 C -0.051485 3 C 0.036707 4 C -0.119359 5 C 0.050881 6 C -0.105971 7 H 0.011135 8 H 0.005728 9 H 0.005833 10 H 0.033693 11 O -0.678737 12 H 0.291130 13 C 0.086476 14 H 0.009418 15 H -0.030485 16 H -0.030493 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.485527 2 C -0.051485 3 C 0.047842 4 C -0.113631 5 C 0.056714 6 C -0.072278 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.387607 12 H 0.000000 13 C 0.034917 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 903.1356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5924 Y= -1.2390 Z= -0.0003 Tot= 2.0176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5744 YY= -46.8376 ZZ= -49.9481 XY= 1.8004 XZ= 0.0009 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8790 YY= -1.3842 ZZ= -4.4948 XY= 1.8004 XZ= 0.0009 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2913 YYY= -3.6575 ZZZ= 0.0003 XYY= 3.4822 XXY= 4.2074 XXZ= -0.0013 XZZ= -6.7944 YZZ= 2.6053 YYZ= -0.0010 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -609.3668 YYYY= -446.9318 ZZZZ= -56.3765 XXXY= -23.3280 XXXZ= -0.0015 YYYX= 6.6692 YYYZ= -0.0060 ZZZX= -0.0069 ZZZY= -0.0093 XXYY= -183.7606 XXZZ= -126.6883 YYZZ= -91.8498 XXYZ= -0.0050 YYXZ= 0.0003 ZZXY= -2.6292 N-N= 3.474698496717D+02 E-N=-1.500716506624D+03 KE= 3.434805863001D+02 Exact polarizability: 96.873 1.046 84.217 0.001 0.002 32.551 Approx polarizability: 151.302 -4.336 141.207 0.002 0.004 48.112 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001693409 0.001418618 0.000000284 2 6 0.000015635 -0.000697482 -0.000000082 3 6 -0.000337765 0.000095756 -0.000000503 4 6 0.000277265 0.000414165 -0.000000103 5 6 -0.000150156 -0.000408080 -0.000000027 6 6 0.000242146 0.000187935 0.000000529 7 1 -0.000071760 0.000066439 0.000000116 8 1 0.000146728 -0.000175985 -0.000000059 9 1 0.000201264 0.000158785 0.000000062 10 1 -0.000065203 -0.000002489 0.000000138 11 8 0.002009348 -0.001248433 -0.000001429 12 1 -0.000589919 0.000203700 0.000001197 13 6 -0.000217134 -0.000002784 -0.000000969 14 1 -0.000097340 0.000094821 0.000000840 15 1 0.000164837 -0.000052344 -0.000173164 16 1 0.000165463 -0.000052623 0.000173171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009348 RMS 0.000506721 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4698496717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 347.4698496717 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) = -346.781954648 A.U. after 10 cycles Convg = 0.5931D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17639 -10.24172 -10.20071 -10.19322 -10.18427 Alpha occ. eigenvalues -- -10.18143 -10.17702 -10.17499 -1.05626 -0.84434 Alpha occ. eigenvalues -- -0.77218 -0.73150 -0.69024 -0.60152 -0.59659 Alpha occ. eigenvalues -- -0.53328 -0.48683 -0.45934 -0.43781 -0.42993 Alpha occ. eigenvalues -- -0.40955 -0.39899 -0.38878 -0.38277 -0.34884 Alpha occ. eigenvalues -- -0.33123 -0.32581 -0.23958 -0.21339 Alpha virt. eigenvalues -- 0.00721 0.01930 0.05914 0.10381 0.13077 Alpha virt. eigenvalues -- 0.14209 0.14301 0.17404 0.17993 0.19512 Alpha virt. eigenvalues -- 0.20235 0.23021 0.25380 0.30937 0.32771 Alpha virt. eigenvalues -- 0.35678 0.37087 0.48369 0.50994 0.51973 Alpha virt. eigenvalues -- 0.53475 0.55344 0.55622 0.59791 0.61090 Alpha virt. eigenvalues -- 0.61245 0.62156 0.62414 0.63048 0.65116 Alpha virt. eigenvalues -- 0.67454 0.70605 0.72051 0.74599 0.77440 Alpha virt. eigenvalues -- 0.79406 0.83732 0.83978 0.85479 0.86246 Alpha virt. eigenvalues -- 0.87089 0.92365 0.93060 0.94299 0.96880 Alpha virt. eigenvalues -- 0.98182 1.01758 1.04545 1.06290 1.10832 Alpha virt. eigenvalues -- 1.13177 1.17957 1.24020 1.25466 1.27752 Alpha virt. eigenvalues -- 1.35147 1.37116 1.38730 1.41799 1.45768 Alpha virt. eigenvalues -- 1.48981 1.50452 1.51040 1.73190 1.73504 Alpha virt. eigenvalues -- 1.75887 1.79666 1.82765 1.85571 1.90065 Alpha virt. eigenvalues -- 1.91678 1.92067 1.96354 1.98426 1.99075 Alpha virt. eigenvalues -- 2.08297 2.10724 2.14809 2.17661 2.24582 Alpha virt. eigenvalues -- 2.28381 2.28537 2.29491 2.32496 2.33072 Alpha virt. eigenvalues -- 2.33788 2.44102 2.53543 2.55845 2.61420 Alpha virt. eigenvalues -- 2.66658 2.69659 2.74260 2.76717 2.79427 Alpha virt. eigenvalues -- 2.85162 2.99570 3.13710 3.42446 3.97343 Alpha virt. eigenvalues -- 4.09584 4.12082 4.17175 4.28059 4.39205 Alpha virt. eigenvalues -- 4.41971 4.75063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.611603 0.466744 0.010496 -0.050149 -0.013204 0.518158 2 C 0.466744 4.858057 0.544254 -0.030680 -0.031911 -0.066398 3 C 0.010496 0.544254 4.927778 0.526426 -0.028692 -0.048518 4 C -0.050149 -0.030680 0.526426 4.885357 0.544196 -0.030570 5 C -0.013204 -0.031911 -0.028692 0.544196 4.842611 0.540298 6 C 0.518158 -0.066398 -0.048518 -0.030570 0.540298 4.978396 7 H 0.004739 -0.041657 0.351219 -0.044012 0.004928 0.000512 8 H 0.000955 0.003831 -0.038822 0.358853 -0.040747 0.004177 9 H 0.004365 0.000734 0.004738 -0.041537 0.359709 -0.040764 10 H -0.035102 0.006412 0.000435 0.004586 -0.041645 0.344231 11 O 0.298912 -0.075365 0.003778 0.000203 0.002931 -0.058925 12 H -0.023602 -0.019227 0.000155 -0.000024 -0.000202 0.006821 13 C -0.062327 0.318964 -0.058507 0.007795 -0.000033 0.008451 14 H 0.002996 -0.025590 -0.000215 0.000079 0.000018 -0.000171 15 H -0.001967 -0.032227 0.000097 -0.000150 0.000031 -0.000073 16 H -0.001967 -0.032231 0.000099 -0.000150 0.000031 -0.000073 7 8 9 10 11 12 1 C 0.004739 0.000955 0.004365 -0.035102 0.298912 -0.023602 2 C -0.041657 0.003831 0.000734 0.006412 -0.075365 -0.019227 3 C 0.351219 -0.038822 0.004738 0.000435 0.003778 0.000155 4 C -0.044012 0.358853 -0.041537 0.004586 0.000203 -0.000024 5 C 0.004928 -0.040747 0.359709 -0.041645 0.002931 -0.000202 6 C 0.000512 0.004177 -0.040764 0.344231 -0.058925 0.006821 7 H 0.613787 -0.005416 -0.000197 0.000017 -0.000060 -0.000015 8 H -0.005416 0.589545 -0.005191 -0.000165 0.000002 0.000000 9 H -0.000197 -0.005191 0.585153 -0.005951 -0.000060 0.000005 10 H 0.000017 -0.000165 -0.005951 0.589798 -0.000859 -0.000278 11 O -0.000060 0.000002 -0.000060 -0.000859 8.243819 0.239100 12 H -0.000015 0.000000 0.000005 -0.000278 0.239100 0.367610 13 C -0.011209 -0.000181 0.000007 -0.000190 -0.007987 0.016132 14 H 0.007026 -0.000014 0.000000 0.000002 0.000340 -0.000285 15 H 0.000153 0.000003 0.000000 -0.000001 0.001251 0.002710 16 H 0.000152 0.000003 0.000000 -0.000001 0.001250 0.002718 13 14 15 16 1 C -0.062327 0.002996 -0.001967 -0.001967 2 C 0.318964 -0.025590 -0.032227 -0.032231 3 C -0.058507 -0.000215 0.000097 0.000099 4 C 0.007795 0.000079 -0.000150 -0.000150 5 C -0.000033 0.000018 0.000031 0.000031 6 C 0.008451 -0.000171 -0.000073 -0.000073 7 H -0.011209 0.007026 0.000153 0.000152 8 H -0.000181 -0.000014 0.000003 0.000003 9 H 0.000007 0.000000 0.000000 0.000000 10 H -0.000190 0.000002 -0.000001 -0.000001 11 O -0.007987 0.000340 0.001251 0.001250 12 H 0.016132 -0.000285 0.002710 0.002718 13 C 5.286985 0.362450 0.358011 0.358000 14 H 0.362450 0.534851 -0.025231 -0.025231 15 H 0.358011 -0.025231 0.586946 -0.044363 16 H 0.358000 -0.025231 -0.044363 0.586974 Mulliken atomic charges: 1 1 C 0.269352 2 C 0.156292 3 C -0.194722 4 C -0.130223 5 C -0.138318 6 C -0.155552 7 H 0.120034 8 H 0.133166 9 H 0.138990 10 H 0.138712 11 O -0.648330 12 H 0.408384 13 C -0.576360 14 H 0.168976 15 H 0.154811 16 H 0.154788 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.269352 2 C 0.156292 3 C -0.074688 4 C 0.002943 5 C 0.000672 6 C -0.016840 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.239946 12 H 0.000000 13 C -0.097785 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.481548 2 C -0.063181 3 C 0.035723 4 C -0.114526 5 C 0.055020 6 C -0.106350 7 H 0.009999 8 H 0.021744 9 H 0.023987 10 H 0.036844 11 O -0.678425 12 H 0.277908 13 C 0.106016 14 H 0.005577 15 H -0.045939 16 H -0.045946 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.481548 2 C -0.063181 3 C 0.045722 4 C -0.092782 5 C 0.079007 6 C -0.069506 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.400517 12 H 0.000000 13 C 0.019708 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 902.9026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6634 Y= -1.2279 Z= -0.0003 Tot= 1.3957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2128 YY= -46.8412 ZZ= -49.9927 XY= 1.6670 XZ= 0.0009 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1361 YY= -1.4923 ZZ= -4.6438 XY= 1.6670 XZ= 0.0009 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6608 YYY= -3.5549 ZZZ= 0.0003 XYY= 5.3363 XXY= 4.4953 XXZ= -0.0012 XZZ= -6.0904 YZZ= 2.6663 YYZ= -0.0010 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.6225 YYYY= -447.0823 ZZZZ= -56.5465 XXXY= -25.1110 XXXZ= -0.0016 YYYX= 5.9487 YYYZ= -0.0060 ZZZX= -0.0069 ZZZY= -0.0093 XXYY= -183.2178 XXZZ= -126.9240 YYZZ= -91.8883 XXYZ= -0.0049 YYXZ= 0.0003 ZZXY= -2.8628 N-N= 3.474698496717D+02 E-N=-1.500749101975D+03 KE= 3.434859552870D+02 Exact polarizability: 96.553 1.253 84.013 0.001 0.002 32.672 Approx polarizability: 150.703 -3.704 140.783 0.002 0.004 48.255 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001397915 -0.001086077 0.000000166 2 6 0.000204358 0.000557551 -0.000000114 3 6 0.000071778 -0.000130326 -0.000000487 4 6 -0.000035375 -0.000139207 -0.000000105 5 6 0.000285523 -0.000066346 -0.000000004 6 6 -0.000598301 0.000028848 0.000000487 7 1 0.000126729 -0.000030205 0.000000090 8 1 -0.000103401 0.000162134 -0.000000066 9 1 -0.000169022 -0.000109400 0.000000039 10 1 0.000177361 -0.000057035 0.000000131 11 8 -0.001632789 0.001070560 -0.000001153 12 1 0.000432390 -0.000251404 0.000001017 13 6 0.000085535 0.000051450 -0.000000796 14 1 0.000098015 -0.000072956 0.000000817 15 1 -0.000170662 0.000036211 0.000185342 16 1 -0.000170054 0.000036202 -0.000185362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632789 RMS 0.000416323 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4698496717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 347.4698496717 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) = -346.783687728 A.U. after 10 cycles Convg = 0.4815D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17650 -10.24260 -10.19336 -10.19244 -10.18484 Alpha occ. eigenvalues -- -10.18379 -10.18012 -10.17670 -1.05633 -0.84502 Alpha occ. eigenvalues -- -0.77058 -0.73267 -0.68816 -0.60126 -0.59765 Alpha occ. eigenvalues -- -0.53405 -0.48776 -0.45968 -0.43262 -0.43044 Alpha occ. eigenvalues -- -0.40947 -0.39390 -0.38762 -0.38430 -0.34929 Alpha occ. eigenvalues -- -0.33208 -0.32698 -0.24065 -0.21437 Alpha virt. eigenvalues -- 0.00610 0.01817 0.06424 0.10220 0.13559 Alpha virt. eigenvalues -- 0.14643 0.14675 0.17358 0.17712 0.19757 Alpha virt. eigenvalues -- 0.19963 0.23311 0.25497 0.30792 0.32627 Alpha virt. eigenvalues -- 0.35566 0.37109 0.48585 0.50936 0.52115 Alpha virt. eigenvalues -- 0.53420 0.55276 0.55724 0.59777 0.60937 Alpha virt. eigenvalues -- 0.61037 0.61976 0.62269 0.62974 0.64980 Alpha virt. eigenvalues -- 0.67328 0.70845 0.72065 0.74935 0.77695 Alpha virt. eigenvalues -- 0.79450 0.83622 0.84077 0.86070 0.86149 Alpha virt. eigenvalues -- 0.86998 0.92193 0.92796 0.94769 0.96881 Alpha virt. eigenvalues -- 0.98214 1.01869 1.04722 1.06207 1.10715 Alpha virt. eigenvalues -- 1.13029 1.17991 1.23934 1.25351 1.27695 Alpha virt. eigenvalues -- 1.35249 1.37255 1.38608 1.41867 1.45615 Alpha virt. eigenvalues -- 1.48774 1.50512 1.50866 1.73151 1.73509 Alpha virt. eigenvalues -- 1.75864 1.79558 1.82956 1.85816 1.90008 Alpha virt. eigenvalues -- 1.91642 1.91878 1.96545 1.98290 1.99158 Alpha virt. eigenvalues -- 2.08194 2.10662 2.14951 2.17675 2.24433 Alpha virt. eigenvalues -- 2.28481 2.28496 2.29767 2.32404 2.33546 Alpha virt. eigenvalues -- 2.33839 2.44136 2.53563 2.55743 2.61262 Alpha virt. eigenvalues -- 2.66539 2.69579 2.74150 2.76584 2.79397 Alpha virt. eigenvalues -- 2.85056 2.99516 3.13639 3.42330 3.97300 Alpha virt. eigenvalues -- 4.09526 4.11997 4.17246 4.28185 4.39307 Alpha virt. eigenvalues -- 4.41830 4.74980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.607891 0.466260 0.009858 -0.049825 -0.013246 0.519475 2 C 0.466260 4.854600 0.544952 -0.031198 -0.031965 -0.066131 3 C 0.009858 0.544952 4.923264 0.526064 -0.028904 -0.048266 4 C -0.049825 -0.031198 0.526064 4.886279 0.544968 -0.030357 5 C -0.013246 -0.031965 -0.028904 0.544968 4.848738 0.539937 6 C 0.519475 -0.066131 -0.048266 -0.030357 0.539937 4.982950 7 H 0.004606 -0.039453 0.352741 -0.043381 0.004793 0.000555 8 H 0.000962 0.003819 -0.037608 0.358350 -0.042404 0.004192 9 H 0.004516 0.000711 0.004883 -0.042710 0.357555 -0.043061 10 H -0.034950 0.006645 0.000390 0.004721 -0.044194 0.341546 11 O 0.299335 -0.074941 0.003809 0.000202 0.002965 -0.059355 12 H -0.023519 -0.018673 0.000170 -0.000027 -0.000194 0.006712 13 C -0.061548 0.321104 -0.056821 0.007589 0.000048 0.008202 14 H 0.003067 -0.025839 -0.000355 0.000109 0.000016 -0.000168 15 H -0.002090 -0.032353 0.000080 -0.000152 0.000029 -0.000071 16 H -0.002090 -0.032356 0.000082 -0.000152 0.000029 -0.000071 7 8 9 10 11 12 1 C 0.004606 0.000962 0.004516 -0.034950 0.299335 -0.023519 2 C -0.039453 0.003819 0.000711 0.006645 -0.074941 -0.018673 3 C 0.352741 -0.037608 0.004883 0.000390 0.003809 0.000170 4 C -0.043381 0.358350 -0.042710 0.004721 0.000202 -0.000027 5 C 0.004793 -0.042404 0.357555 -0.044194 0.002965 -0.000194 6 C 0.000555 0.004192 -0.043061 0.341546 -0.059355 0.006712 7 H 0.597749 -0.005302 -0.000199 0.000018 -0.000059 -0.000014 8 H -0.005302 0.593350 -0.005378 -0.000169 0.000002 0.000000 9 H -0.000199 -0.005378 0.606665 -0.006293 -0.000062 0.000005 10 H 0.000018 -0.000169 -0.006293 0.608227 -0.000835 -0.000286 11 O -0.000059 0.000002 -0.000062 -0.000835 8.246230 0.240215 12 H -0.000014 0.000000 0.000005 -0.000286 0.240215 0.361112 13 C -0.010401 -0.000180 0.000007 -0.000193 -0.007960 0.016272 14 H 0.006685 -0.000013 0.000000 0.000002 0.000334 -0.000295 15 H 0.000142 0.000003 0.000000 0.000000 0.001169 0.002766 16 H 0.000142 0.000003 0.000000 0.000000 0.001168 0.002774 13 14 15 16 1 C -0.061548 0.003067 -0.002090 -0.002090 2 C 0.321104 -0.025839 -0.032353 -0.032356 3 C -0.056821 -0.000355 0.000080 0.000082 4 C 0.007589 0.000109 -0.000152 -0.000152 5 C 0.000048 0.000016 0.000029 0.000029 6 C 0.008202 -0.000168 -0.000071 -0.000071 7 H -0.010401 0.006685 0.000142 0.000142 8 H -0.000180 -0.000013 0.000003 0.000003 9 H 0.000007 0.000000 0.000000 0.000000 10 H -0.000193 0.000002 0.000000 0.000000 11 O -0.007960 0.000334 0.001169 0.001168 12 H 0.016272 -0.000295 0.002766 0.002774 13 C 5.277819 0.364729 0.359527 0.359516 14 H 0.364729 0.520569 -0.024160 -0.024161 15 H 0.359527 -0.024160 0.577993 -0.042864 16 H 0.359516 -0.024161 -0.042864 0.578024 Mulliken atomic charges: 1 1 C 0.271299 2 C 0.154815 3 C -0.194340 4 C -0.130481 5 C -0.138169 6 C -0.156089 7 H 0.131379 8 H 0.130375 9 H 0.123362 10 H 0.125373 11 O -0.652217 12 H 0.412982 13 C -0.577709 14 H 0.179480 15 H 0.159982 16 H 0.159957 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.271299 2 C 0.154815 3 C -0.062961 4 C -0.000106 5 C -0.014807 6 C -0.030716 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.239235 12 H 0.000000 13 C -0.078290 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.479232 2 C -0.052832 3 C 0.035757 4 C -0.113768 5 C 0.050218 6 C -0.105836 7 H 0.018821 8 H 0.019279 9 H 0.011137 10 H 0.026232 11 O -0.684159 12 H 0.285028 13 C 0.092115 14 H 0.014719 15 H -0.037967 16 H -0.037977 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.479232 2 C -0.052832 3 C 0.054579 4 C -0.094490 5 C 0.061355 6 C -0.079604 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.399132 12 H 0.000000 13 C 0.030891 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 902.9128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1333 Y= -1.6375 Z= -0.0003 Tot= 1.9914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3785 YY= -46.7122 ZZ= -49.9697 XY= 1.6397 XZ= 0.0009 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9750 YY= -1.3587 ZZ= -4.6162 XY= 1.6397 XZ= 0.0009 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.5447 YYY= -6.0510 ZZZ= 0.0003 XYY= 4.2303 XXY= 3.2080 XXZ= -0.0013 XZZ= -6.4400 YZZ= 2.4188 YYZ= -0.0011 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -606.7941 YYYY= -445.6951 ZZZZ= -56.4639 XXXY= -24.8925 XXXZ= -0.0017 YYYX= 6.1188 YYYZ= -0.0059 ZZZX= -0.0069 ZZZY= -0.0093 XXYY= -182.8469 XXZZ= -126.8131 YYZZ= -91.8043 XXYZ= -0.0049 YYXZ= 0.0003 ZZXY= -2.8293 N-N= 3.474698496717D+02 E-N=-1.500757510446D+03 KE= 3.434843601851D+02 Exact polarizability: 96.600 1.250 84.024 0.001 0.002 32.618 Approx polarizability: 150.720 -3.811 140.827 0.002 0.004 48.194 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007103 -0.000789561 0.000000205 2 6 0.000017915 0.000225312 -0.000000045 3 6 -0.000269135 -0.000241015 -0.000000524 4 6 0.000372918 0.000380151 -0.000000101 5 6 0.000152601 -0.000522535 -0.000000037 6 6 -0.000578283 -0.000002544 0.000000466 7 1 0.000121609 0.000233605 0.000000129 8 1 -0.000140197 0.000015187 -0.000000052 9 1 0.000129850 -0.000038906 0.000000060 10 1 0.000066371 0.000143343 0.000000148 11 8 -0.000919863 0.001193258 -0.000001281 12 1 0.000111614 -0.000533861 0.000001110 13 6 -0.000093499 -0.000101453 -0.000000853 14 1 -0.000094829 0.000207433 0.000000882 15 1 0.000057654 -0.000084190 0.000071162 16 1 0.000058171 -0.000084224 -0.000071270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193258 RMS 0.000339600 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4698496717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 347.4698496717 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) = -346.781853389 A.U. after 10 cycles Convg = 0.4629D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17260 -10.24197 -10.19935 -10.19437 -10.18760 Alpha occ. eigenvalues -- -10.18430 -10.17913 -10.17770 -1.05259 -0.84613 Alpha occ. eigenvalues -- -0.77286 -0.73329 -0.69080 -0.60181 -0.59787 Alpha occ. eigenvalues -- -0.53351 -0.48863 -0.46083 -0.43631 -0.43180 Alpha occ. eigenvalues -- -0.41061 -0.39904 -0.38659 -0.38162 -0.35147 Alpha occ. eigenvalues -- -0.33216 -0.32695 -0.24148 -0.21410 Alpha virt. eigenvalues -- 0.00529 0.01743 0.06431 0.09840 0.13272 Alpha virt. eigenvalues -- 0.14337 0.14380 0.16927 0.17634 0.19533 Alpha virt. eigenvalues -- 0.19893 0.22890 0.25391 0.30873 0.32410 Alpha virt. eigenvalues -- 0.35498 0.36899 0.48356 0.50808 0.51819 Alpha virt. eigenvalues -- 0.53457 0.55191 0.55483 0.59632 0.60857 Alpha virt. eigenvalues -- 0.61180 0.61662 0.62102 0.62964 0.64944 Alpha virt. eigenvalues -- 0.67257 0.70876 0.71767 0.74631 0.77814 Alpha virt. eigenvalues -- 0.79397 0.83319 0.83811 0.85737 0.85881 Alpha virt. eigenvalues -- 0.86992 0.92147 0.93023 0.94209 0.96462 Alpha virt. eigenvalues -- 0.98639 1.01742 1.04722 1.06331 1.10651 Alpha virt. eigenvalues -- 1.13078 1.17741 1.24025 1.25283 1.28031 Alpha virt. eigenvalues -- 1.35200 1.37084 1.38573 1.41804 1.45549 Alpha virt. eigenvalues -- 1.48696 1.50384 1.50783 1.73586 1.73606 Alpha virt. eigenvalues -- 1.75801 1.79540 1.82730 1.85546 1.90002 Alpha virt. eigenvalues -- 1.91667 1.91848 1.96362 1.98218 1.99108 Alpha virt. eigenvalues -- 2.08124 2.10543 2.14747 2.17532 2.24307 Alpha virt. eigenvalues -- 2.28306 2.28549 2.29478 2.32312 2.33089 Alpha virt. eigenvalues -- 2.33730 2.44442 2.53620 2.55708 2.61229 Alpha virt. eigenvalues -- 2.66465 2.69619 2.74092 2.76526 2.79321 Alpha virt. eigenvalues -- 2.84999 2.99594 3.13641 3.42265 3.97711 Alpha virt. eigenvalues -- 4.09318 4.11913 4.17067 4.28011 4.39128 Alpha virt. eigenvalues -- 4.41771 4.74938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.601834 0.464023 0.009931 -0.049407 -0.013540 0.517363 2 C 0.464023 4.859104 0.545042 -0.030817 -0.031589 -0.067741 3 C 0.009931 0.545042 4.931934 0.525768 -0.028115 -0.048487 4 C -0.049407 -0.030817 0.525768 4.893048 0.543735 -0.030637 5 C -0.013540 -0.031589 -0.028115 0.543735 4.845414 0.539989 6 C 0.517363 -0.067741 -0.048487 -0.030637 0.539989 4.979270 7 H 0.004851 -0.041266 0.349020 -0.046539 0.005036 0.000477 8 H 0.000939 0.003993 -0.040787 0.356411 -0.042426 0.004330 9 H 0.004320 0.000748 0.004760 -0.043416 0.358791 -0.039992 10 H -0.032557 0.006276 0.000468 0.004467 -0.041448 0.345045 11 O 0.304357 -0.075259 0.003769 0.000218 0.002952 -0.059634 12 H -0.022394 -0.019264 0.000156 -0.000021 -0.000208 0.006845 13 C -0.061290 0.320392 -0.058949 0.007761 -0.000017 0.008432 14 H 0.003171 -0.026162 -0.000728 0.000084 0.000018 -0.000174 15 H -0.002213 -0.031730 0.000173 -0.000147 0.000029 -0.000077 16 H -0.002213 -0.031733 0.000175 -0.000147 0.000029 -0.000077 7 8 9 10 11 12 1 C 0.004851 0.000939 0.004320 -0.032557 0.304357 -0.022394 2 C -0.041266 0.003993 0.000748 0.006276 -0.075259 -0.019264 3 C 0.349020 -0.040787 0.004760 0.000468 0.003769 0.000156 4 C -0.046539 0.356411 -0.043416 0.004467 0.000218 -0.000021 5 C 0.005036 -0.042426 0.358791 -0.041448 0.002952 -0.000208 6 C 0.000477 0.004330 -0.039992 0.345045 -0.059634 0.006845 7 H 0.628830 -0.005713 -0.000203 0.000018 -0.000061 -0.000015 8 H -0.005713 0.612571 -0.005420 -0.000167 0.000002 0.000000 9 H -0.000203 -0.005420 0.593657 -0.005875 -0.000060 0.000005 10 H 0.000018 -0.000167 -0.005875 0.576857 -0.000857 -0.000258 11 O -0.000061 0.000002 -0.000060 -0.000857 8.229778 0.239611 12 H -0.000015 0.000000 0.000005 -0.000258 0.239611 0.361271 13 C -0.011360 -0.000184 0.000007 -0.000187 -0.007518 0.015990 14 H 0.007207 -0.000014 0.000000 0.000002 0.000342 -0.000267 15 H 0.000145 0.000003 0.000000 0.000000 0.001262 0.002552 16 H 0.000145 0.000003 0.000000 0.000000 0.001261 0.002560 13 14 15 16 1 C -0.061290 0.003171 -0.002213 -0.002213 2 C 0.320392 -0.026162 -0.031730 -0.031733 3 C -0.058949 -0.000728 0.000173 0.000175 4 C 0.007761 0.000084 -0.000147 -0.000147 5 C -0.000017 0.000018 0.000029 0.000029 6 C 0.008432 -0.000174 -0.000077 -0.000077 7 H -0.011360 0.007207 0.000145 0.000145 8 H -0.000184 -0.000014 0.000003 0.000003 9 H 0.000007 0.000000 0.000000 0.000000 10 H -0.000187 0.000002 0.000000 0.000000 11 O -0.007518 0.000342 0.001262 0.001261 12 H 0.015990 -0.000267 0.002552 0.002560 13 C 5.282893 0.360798 0.359945 0.359936 14 H 0.360798 0.544928 -0.025423 -0.025423 15 H 0.359945 -0.025423 0.575846 -0.042483 16 H 0.359936 -0.025423 -0.042483 0.575869 Mulliken atomic charges: 1 1 C 0.272825 2 C 0.155982 3 C -0.194132 4 C -0.130359 5 C -0.138651 6 C -0.154933 7 H 0.109429 8 H 0.116460 9 H 0.132680 10 H 0.148218 11 O -0.640164 12 H 0.413438 13 C -0.576650 14 H 0.161642 15 H 0.162118 16 H 0.162098 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.272825 2 C 0.155982 3 C -0.084704 4 C -0.013899 5 C -0.005971 6 C -0.006715 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.226726 12 H 0.000000 13 C -0.090792 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.487831 2 C -0.061873 3 C 0.036741 4 C -0.120090 5 C 0.055537 6 C -0.106348 7 H 0.002216 8 H 0.008244 9 H 0.018780 10 H 0.044176 11 O -0.673110 12 H 0.284117 13 C 0.100311 14 H 0.000206 15 H -0.038366 16 H -0.038371 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.487831 2 C -0.061873 3 C 0.038957 4 C -0.111845 5 C 0.074317 6 C -0.062171 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.388993 12 H 0.000000 13 C 0.023779 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 903.1248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1223 Y= -0.8295 Z= -0.0003 Tot= 1.3955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4029 YY= -46.9721 ZZ= -49.9706 XY= 1.8268 XZ= 0.0009 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0457 YY= -1.5235 ZZ= -4.5221 XY= 1.8268 XZ= 0.0009 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4011 YYY= -1.1581 ZZZ= 0.0003 XYY= 4.5898 XXY= 5.4948 XXZ= -0.0012 XZZ= -6.4459 YZZ= 2.8524 YYZ= -0.0009 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -607.0954 YYYY= -448.3984 ZZZZ= -56.4570 XXXY= -23.5454 XXXZ= -0.0015 YYYX= 6.4850 YYYZ= -0.0061 ZZZX= -0.0068 ZZZY= -0.0093 XXYY= -184.1305 XXZZ= -126.7917 YYZZ= -91.9359 XXYZ= -0.0050 YYXZ= 0.0002 ZZXY= -2.6623 N-N= 3.474698496717D+02 E-N=-1.500708066773D+03 KE= 3.434821514351D+02 Exact polarizability: 96.806 1.047 84.210 0.001 0.002 32.604 Approx polarizability: 151.246 -4.233 141.167 0.002 0.004 48.170 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001313684 0.001102938 0.000000244 2 6 0.000223627 -0.000346006 -0.000000151 3 6 0.000004135 0.000211718 -0.000000464 4 6 -0.000133962 -0.000103311 -0.000000106 5 6 -0.000017922 0.000052169 0.000000005 6 6 0.000232843 0.000210646 0.000000549 7 1 -0.000067300 -0.000231079 0.000000076 8 1 0.000164802 -0.000030123 -0.000000073 9 1 -0.000128551 0.000084492 0.000000040 10 1 0.000045973 -0.000166553 0.000000121 11 8 0.001287930 -0.001362364 -0.000001305 12 1 -0.000244265 0.000490681 0.000001106 13 6 -0.000068595 0.000170598 -0.000000903 14 1 0.000092578 -0.000210540 0.000000770 15 1 -0.000039164 0.000063494 -0.000069084 16 1 -0.000038446 0.000063241 0.000069175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362364 RMS 0.000391288 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4698496717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 347.4698496717 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) = -346.782678824 A.U. after 8 cycles Convg = 0.3992D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 71.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17454 -10.24228 -10.19634 -10.19340 -10.18568 Alpha occ. eigenvalues -- -10.18456 -10.17890 -10.17791 -1.05445 -0.84556 Alpha occ. eigenvalues -- -0.77170 -0.73297 -0.68948 -0.60150 -0.59776 Alpha occ. eigenvalues -- -0.53378 -0.48815 -0.46023 -0.43441 -0.43109 Alpha occ. eigenvalues -- -0.41003 -0.39647 -0.38713 -0.38298 -0.35041 Alpha occ. eigenvalues -- -0.33217 -0.32695 -0.24107 -0.21424 Alpha virt. eigenvalues -- 0.00570 0.01780 0.06440 0.10066 0.13397 Alpha virt. eigenvalues -- 0.14433 0.14604 0.17147 0.17692 0.19646 Alpha virt. eigenvalues -- 0.19879 0.23096 0.25439 0.30832 0.32518 Alpha virt. eigenvalues -- 0.35532 0.37001 0.48473 0.50873 0.51971 Alpha virt. eigenvalues -- 0.53436 0.55233 0.55606 0.59707 0.60879 Alpha virt. eigenvalues -- 0.61122 0.61854 0.62155 0.62963 0.64965 Alpha virt. eigenvalues -- 0.67295 0.70869 0.71912 0.74786 0.77746 Alpha virt. eigenvalues -- 0.79422 0.83663 0.83768 0.85908 0.86019 Alpha virt. eigenvalues -- 0.86992 0.92163 0.92919 0.94475 0.96669 Alpha virt. eigenvalues -- 0.98426 1.01806 1.04723 1.06267 1.10682 Alpha virt. eigenvalues -- 1.13056 1.17865 1.23979 1.25318 1.27862 Alpha virt. eigenvalues -- 1.35228 1.37170 1.38589 1.41833 1.45585 Alpha virt. eigenvalues -- 1.48735 1.50447 1.50823 1.73380 1.73549 Alpha virt. eigenvalues -- 1.75834 1.79551 1.82844 1.85682 1.90009 Alpha virt. eigenvalues -- 1.91657 1.91860 1.96452 1.98253 1.99133 Alpha virt. eigenvalues -- 2.08161 2.10602 2.14850 2.17604 2.24370 Alpha virt. eigenvalues -- 2.28402 2.28518 2.29621 2.32359 2.33317 Alpha virt. eigenvalues -- 2.33785 2.44289 2.53591 2.55727 2.61245 Alpha virt. eigenvalues -- 2.66502 2.69600 2.74121 2.76556 2.79359 Alpha virt. eigenvalues -- 2.85028 2.99555 3.13640 3.42298 3.97507 Alpha virt. eigenvalues -- 4.09427 4.11953 4.17157 4.28097 4.39217 Alpha virt. eigenvalues -- 4.41801 4.74959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.604793 0.465180 0.009901 -0.049616 -0.013394 0.518446 2 C 0.465180 4.856804 0.544986 -0.031009 -0.031785 -0.066926 3 C 0.009901 0.544986 4.927518 0.525914 -0.028507 -0.048376 4 C -0.049616 -0.031009 0.525914 4.889582 0.544408 -0.030496 5 C -0.013394 -0.031785 -0.028507 0.544408 4.847011 0.539958 6 C 0.518446 -0.066926 -0.048376 -0.030496 0.539958 4.981010 7 H 0.004726 -0.040355 0.351003 -0.044934 0.004912 0.000517 8 H 0.000951 0.003906 -0.039178 0.357428 -0.042424 0.004260 9 H 0.004417 0.000729 0.004821 -0.043071 0.358195 -0.041514 10 H -0.033733 0.006458 0.000430 0.004592 -0.042803 0.343421 11 O 0.301836 -0.075107 0.003790 0.000210 0.002959 -0.059490 12 H -0.022957 -0.018965 0.000163 -0.000024 -0.000201 0.006777 13 C -0.061424 0.320792 -0.057883 0.007674 0.000015 0.008315 14 H 0.003119 -0.026009 -0.000535 0.000097 0.000017 -0.000171 15 H -0.002382 -0.032603 0.000193 -0.000150 0.000030 -0.000074 16 H -0.001930 -0.031482 0.000065 -0.000149 0.000029 -0.000073 7 8 9 10 11 12 1 C 0.004726 0.000951 0.004417 -0.033733 0.301836 -0.022957 2 C -0.040355 0.003906 0.000729 0.006458 -0.075107 -0.018965 3 C 0.351003 -0.039178 0.004821 0.000430 0.003790 0.000163 4 C -0.044934 0.357428 -0.043071 0.004592 0.000210 -0.000024 5 C 0.004912 -0.042424 0.358195 -0.042803 0.002959 -0.000201 6 C 0.000517 0.004260 -0.041514 0.343421 -0.059490 0.006777 7 H 0.613052 -0.005504 -0.000201 0.000018 -0.000060 -0.000015 8 H -0.005504 0.602872 -0.005399 -0.000168 0.000002 0.000000 9 H -0.000201 -0.005399 0.600120 -0.006080 -0.000061 0.000005 10 H 0.000018 -0.000168 -0.006080 0.592290 -0.000845 -0.000272 11 O -0.000060 0.000002 -0.000061 -0.000845 8.238018 0.239923 12 H -0.000015 0.000000 0.000005 -0.000272 0.239923 0.361188 13 C -0.010869 -0.000182 0.000007 -0.000189 -0.007737 0.016123 14 H 0.006941 -0.000013 0.000000 0.000002 0.000338 -0.000281 15 H 0.000142 0.000003 0.000000 0.000000 0.001250 0.002693 16 H 0.000146 0.000003 0.000000 -0.000001 0.001181 0.002628 13 14 15 16 1 C -0.061424 0.003119 -0.002382 -0.001930 2 C 0.320792 -0.026009 -0.032603 -0.031482 3 C -0.057883 -0.000535 0.000193 0.000065 4 C 0.007674 0.000097 -0.000150 -0.000149 5 C 0.000015 0.000017 0.000030 0.000029 6 C 0.008315 -0.000171 -0.000074 -0.000073 7 H -0.010869 0.006941 0.000142 0.000146 8 H -0.000182 -0.000013 0.000003 0.000003 9 H 0.000007 0.000000 0.000000 0.000000 10 H -0.000189 0.000002 0.000000 -0.000001 11 O -0.007737 0.000338 0.001250 0.001181 12 H 0.016123 -0.000281 0.002693 0.002628 13 C 5.280321 0.362883 0.357786 0.361543 14 H 0.362883 0.532595 -0.025549 -0.024039 15 H 0.357786 -0.025549 0.587929 -0.042666 16 H 0.361543 -0.024039 -0.042666 0.566122 Mulliken atomic charges: 1 1 C 0.272069 2 C 0.155388 3 C -0.194303 4 C -0.130454 5 C -0.138420 6 C -0.155584 7 H 0.120481 8 H 0.123444 9 H 0.128032 10 H 0.136881 11 O -0.646208 12 H 0.413216 13 C -0.577174 14 H 0.170606 15 H 0.153400 16 H 0.168623 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.272069 2 C 0.155388 3 C -0.073822 4 C -0.007010 5 C -0.010388 6 C -0.018702 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.232992 12 H 0.000000 13 C -0.084545 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.483541 2 C -0.057348 3 C 0.036219 4 C -0.116978 5 C 0.052900 6 C -0.106138 7 H 0.010567 8 H 0.013779 9 H 0.014963 10 H 0.035265 11 O -0.678659 12 H 0.284561 13 C 0.096238 14 H 0.007489 15 H -0.044354 16 H -0.032046 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.483541 2 C -0.057348 3 C 0.046787 4 C -0.103200 5 C 0.067863 6 C -0.070873 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.394097 12 H 0.000000 13 C 0.027328 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 903.0167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1274 Y= -1.2337 Z= -0.1569 Tot= 1.6786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3908 YY= -46.8390 ZZ= -49.9704 XY= 1.7338 XZ= 0.0701 YZ= 0.0415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0093 YY= -1.4389 ZZ= -4.5704 XY= 1.7338 XZ= 0.0701 YZ= 0.0415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4684 YYY= -3.6080 ZZZ= -0.2405 XYY= 4.4115 XXY= 4.3509 XXZ= -0.5847 XZZ= -6.4420 YZZ= 2.6357 YYZ= -0.2628 XYZ= -0.0941 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -606.9439 YYYY= -447.0043 ZZZZ= -56.4617 XXXY= -24.2189 XXXZ= 0.6577 YYYX= 6.3092 YYYZ= 0.0927 ZZZX= 0.2077 ZZZY= 0.0884 XXYY= -183.4811 XXZZ= -126.8045 YYZZ= -91.8688 XXYZ= 0.2906 YYXZ= 0.1038 ZZXY= -2.7461 N-N= 3.474698496717D+02 E-N=-1.500732994800D+03 KE= 3.434832382332D+02 Exact polarizability: 96.700 1.148 84.112 -0.059 0.010 32.611 Approx polarizability: 150.977 -4.021 140.987 -0.058 0.025 48.183 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146659 0.000154473 -0.000249133 2 6 0.000124532 -0.000055953 0.000133797 3 6 -0.000133690 -0.000014308 0.000225195 4 6 0.000118971 0.000140151 0.000264856 5 6 0.000065112 -0.000238020 0.000205281 6 6 -0.000175370 0.000105078 0.000288549 7 1 0.000028169 0.000018392 -0.000192794 8 1 0.000008590 -0.000001077 -0.000225818 9 1 -0.000001172 0.000019629 -0.000208127 10 1 0.000054657 -0.000030433 -0.000233355 11 8 0.000183045 -0.000094669 0.000746997 12 1 -0.000064301 -0.000019146 -0.000588581 13 6 -0.000074853 0.000020618 -0.000258992 14 1 -0.000000536 0.000012687 -0.000152902 15 1 -0.000131618 0.000125573 0.000131135 16 1 0.000145123 -0.000142994 0.000113891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746997 RMS 0.000198382 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4698496717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 347.4698496717 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) = -346.782678375 A.U. after 8 cycles Convg = 0.4298D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 71.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17454 -10.24228 -10.19634 -10.19340 -10.18568 Alpha occ. eigenvalues -- -10.18456 -10.17890 -10.17791 -1.05445 -0.84556 Alpha occ. eigenvalues -- -0.77170 -0.73297 -0.68948 -0.60150 -0.59776 Alpha occ. eigenvalues -- -0.53378 -0.48815 -0.46023 -0.43441 -0.43109 Alpha occ. eigenvalues -- -0.41003 -0.39647 -0.38713 -0.38298 -0.35041 Alpha occ. eigenvalues -- -0.33217 -0.32695 -0.24107 -0.21424 Alpha virt. eigenvalues -- 0.00570 0.01780 0.06440 0.10066 0.13397 Alpha virt. eigenvalues -- 0.14434 0.14603 0.17147 0.17692 0.19646 Alpha virt. eigenvalues -- 0.19879 0.23096 0.25439 0.30832 0.32518 Alpha virt. eigenvalues -- 0.35532 0.37000 0.48473 0.50873 0.51971 Alpha virt. eigenvalues -- 0.53436 0.55233 0.55606 0.59707 0.60879 Alpha virt. eigenvalues -- 0.61122 0.61854 0.62155 0.62963 0.64965 Alpha virt. eigenvalues -- 0.67294 0.70869 0.71912 0.74786 0.77746 Alpha virt. eigenvalues -- 0.79422 0.83663 0.83768 0.85907 0.86020 Alpha virt. eigenvalues -- 0.86992 0.92163 0.92919 0.94475 0.96669 Alpha virt. eigenvalues -- 0.98426 1.01806 1.04722 1.06267 1.10682 Alpha virt. eigenvalues -- 1.13056 1.17865 1.23979 1.25318 1.27862 Alpha virt. eigenvalues -- 1.35228 1.37170 1.38589 1.41833 1.45585 Alpha virt. eigenvalues -- 1.48735 1.50447 1.50823 1.73380 1.73549 Alpha virt. eigenvalues -- 1.75834 1.79551 1.82844 1.85682 1.90009 Alpha virt. eigenvalues -- 1.91657 1.91860 1.96452 1.98253 1.99133 Alpha virt. eigenvalues -- 2.08161 2.10602 2.14850 2.17604 2.24370 Alpha virt. eigenvalues -- 2.28402 2.28518 2.29621 2.32359 2.33317 Alpha virt. eigenvalues -- 2.33785 2.44289 2.53591 2.55727 2.61245 Alpha virt. eigenvalues -- 2.66502 2.69600 2.74121 2.76556 2.79359 Alpha virt. eigenvalues -- 2.85028 2.99555 3.13640 3.42298 3.97507 Alpha virt. eigenvalues -- 4.09427 4.11953 4.17157 4.28097 4.39217 Alpha virt. eigenvalues -- 4.41801 4.74959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.604794 0.465179 0.009900 -0.049616 -0.013394 0.518446 2 C 0.465179 4.856804 0.544986 -0.031009 -0.031785 -0.066926 3 C 0.009900 0.544986 4.927518 0.525914 -0.028507 -0.048376 4 C -0.049616 -0.031009 0.525914 4.889582 0.544408 -0.030497 5 C -0.013394 -0.031785 -0.028507 0.544408 4.847011 0.539959 6 C 0.518446 -0.066926 -0.048376 -0.030497 0.539959 4.981010 7 H 0.004726 -0.040355 0.351003 -0.044934 0.004912 0.000517 8 H 0.000951 0.003906 -0.039178 0.357428 -0.042424 0.004260 9 H 0.004417 0.000729 0.004821 -0.043071 0.358195 -0.041514 10 H -0.033733 0.006458 0.000430 0.004592 -0.042803 0.343421 11 O 0.301836 -0.075107 0.003790 0.000210 0.002959 -0.059490 12 H -0.022958 -0.018965 0.000163 -0.000024 -0.000201 0.006777 13 C -0.061424 0.320793 -0.057884 0.007674 0.000015 0.008315 14 H 0.003119 -0.026009 -0.000535 0.000097 0.000017 -0.000171 15 H -0.001930 -0.031478 0.000063 -0.000149 0.000029 -0.000074 16 H -0.002382 -0.032607 0.000195 -0.000150 0.000030 -0.000074 7 8 9 10 11 12 1 C 0.004726 0.000951 0.004417 -0.033733 0.301836 -0.022958 2 C -0.040355 0.003906 0.000729 0.006458 -0.075107 -0.018965 3 C 0.351003 -0.039178 0.004821 0.000430 0.003790 0.000163 4 C -0.044934 0.357428 -0.043071 0.004592 0.000210 -0.000024 5 C 0.004912 -0.042424 0.358195 -0.042803 0.002959 -0.000201 6 C 0.000517 0.004260 -0.041514 0.343421 -0.059490 0.006777 7 H 0.613053 -0.005504 -0.000201 0.000018 -0.000060 -0.000015 8 H -0.005504 0.602873 -0.005399 -0.000168 0.000002 0.000000 9 H -0.000201 -0.005399 0.600119 -0.006080 -0.000061 0.000005 10 H 0.000018 -0.000168 -0.006080 0.592289 -0.000845 -0.000272 11 O -0.000060 0.000002 -0.000061 -0.000845 8.238017 0.239922 12 H -0.000015 0.000000 0.000005 -0.000272 0.239922 0.361189 13 C -0.010869 -0.000182 0.000007 -0.000189 -0.007737 0.016123 14 H 0.006941 -0.000013 0.000000 0.000002 0.000338 -0.000281 15 H 0.000146 0.000003 0.000000 -0.000001 0.001183 0.002620 16 H 0.000142 0.000003 0.000000 0.000000 0.001248 0.002701 13 14 15 16 1 C -0.061424 0.003119 -0.001930 -0.002382 2 C 0.320793 -0.026009 -0.031478 -0.032607 3 C -0.057884 -0.000535 0.000063 0.000195 4 C 0.007674 0.000097 -0.000149 -0.000150 5 C 0.000015 0.000017 0.000029 0.000030 6 C 0.008315 -0.000171 -0.000074 -0.000074 7 H -0.010869 0.006941 0.000146 0.000142 8 H -0.000182 -0.000013 0.000003 0.000003 9 H 0.000007 0.000000 0.000000 0.000000 10 H -0.000189 0.000002 -0.000001 0.000000 11 O -0.007737 0.000338 0.001183 0.001248 12 H 0.016123 -0.000281 0.002620 0.002701 13 C 5.280320 0.362883 0.361553 0.357776 14 H 0.362883 0.532600 -0.024039 -0.025549 15 H 0.361553 -0.024039 0.566094 -0.042666 16 H 0.357776 -0.025549 -0.042666 0.587955 Mulliken atomic charges: 1 1 C 0.272070 2 C 0.155386 3 C -0.194302 4 C -0.130454 5 C -0.138419 6 C -0.155584 7 H 0.120480 8 H 0.123444 9 H 0.128033 10 H 0.136882 11 O -0.646206 12 H 0.413215 13 C -0.577172 14 H 0.170602 15 H 0.168647 16 H 0.153379 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.272070 2 C 0.155386 3 C -0.073822 4 C -0.007010 5 C -0.010387 6 C -0.018702 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.232991 12 H 0.000000 13 C -0.084545 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.483541 2 C -0.057349 3 C 0.036220 4 C -0.116978 5 C 0.052900 6 C -0.106138 7 H 0.010567 8 H 0.013779 9 H 0.014964 10 H 0.035266 11 O -0.678657 12 H 0.284560 13 C 0.096238 14 H 0.007486 15 H -0.032037 16 H -0.044360 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.483541 2 C -0.057349 3 C 0.046786 4 C -0.103200 5 C 0.067864 6 C -0.070872 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.394097 12 H 0.000000 13 C 0.027327 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 903.0167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1274 Y= -1.2337 Z= 0.1563 Tot= 1.6785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3908 YY= -46.8390 ZZ= -49.9704 XY= 1.7339 XZ= -0.0683 YZ= -0.0419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0093 YY= -1.4390 ZZ= -4.5703 XY= 1.7339 XZ= -0.0683 YZ= -0.0419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4682 YYY= -3.6078 ZZZ= 0.2411 XYY= 4.4116 XXY= 4.3509 XXZ= 0.5822 XZZ= -6.4420 YZZ= 2.6357 YYZ= 0.2609 XYZ= 0.0967 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -606.9440 YYYY= -447.0046 ZZZZ= -56.4616 XXXY= -24.2187 XXXZ= -0.6608 YYYX= 6.3091 YYYZ= -0.1046 ZZZX= -0.2215 ZZZY= -0.1071 XXYY= -183.4811 XXZZ= -126.8045 YYZZ= -91.8688 XXYZ= -0.3005 YYXZ= -0.1032 ZZXY= -2.7460 N-N= 3.474698496717D+02 E-N=-1.500732992108D+03 KE= 3.434832385286D+02 Exact polarizability: 96.700 1.148 84.112 0.062 -0.005 32.611 Approx polarizability: 150.977 -4.021 140.988 0.062 -0.017 48.183 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146745 0.000154456 0.000249582 2 6 0.000124526 -0.000055943 -0.000133992 3 6 -0.000133663 -0.000014276 -0.000226186 4 6 0.000118961 0.000140153 -0.000265064 5 6 0.000065130 -0.000237983 -0.000205312 6 6 -0.000175346 0.000105098 -0.000287532 7 1 0.000028152 0.000018353 0.000192999 8 1 0.000008584 -0.000001088 0.000225693 9 1 -0.000001198 0.000019614 0.000208229 10 1 0.000054652 -0.000030458 0.000233624 11 8 0.000183175 -0.000094553 -0.000749582 12 1 -0.000064369 -0.000019264 0.000590797 13 6 -0.000074846 0.000020548 0.000257224 14 1 -0.000000493 0.000012550 0.000154556 15 1 0.000144492 -0.000142741 -0.000113971 16 1 -0.000131013 0.000125535 -0.000131065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749582 RMS 0.000198703 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= 4.6220567259D-04 Isotropic polarizability= 71.14 Bohr**3. 1 2 3 1 0.967043D+02 2 0.114874D+01 0.841144D+02 3 0.148026D-02 0.206113D-02 0.326110D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.0257205434D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 2.6698939811D-03 Max difference in off-diagonal hyperpolarizabilities= 2.0024783744D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.847478D+02 K= 2 block: 1 2 1 -0.547114D+02 2 0.537858D+02 -0.493558D+02 K= 3 block: 1 2 3 1 -0.567378D-02 2 0.471581D-02 -0.905270D-02 3 -0.319635D+02 0.396284D+01 0.836378D-02 Full mass-weighted force constant matrix: Low frequencies --- -15.9286 -15.0480 -0.0009 -0.0008 -0.0006 4.8610 Low frequencies --- 160.4660 174.9510 264.2722 Diagonal vibrational polarizability: 5.0362673 3.9991353 36.7422068 Diagonal vibrational hyperpolarizability: -8.9835167 4.5979786 -0.0368195 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 -- 160.4660 174.9505 264.2713 Red. masses -- 1.1277 2.3680 3.9350 Frc consts -- 0.0171 0.0427 0.1619 IR Inten -- 3.4896 0.0241 7.1583 Raman Activ -- 1.6100 2.0097 4.6768 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.17 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.23 3 6 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 0.10 4 6 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.19 5 6 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 -0.09 6 6 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 0.21 7 1 0.00 0.00 -0.07 0.00 0.00 -0.21 0.00 0.00 0.07 8 1 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 -0.46 9 1 0.00 0.00 0.06 0.00 0.00 0.26 0.00 0.00 -0.25 10 1 0.00 0.00 0.10 0.00 0.00 0.21 0.00 0.00 0.24 11 8 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.24 12 1 0.00 0.00 -0.23 0.00 0.00 -0.30 0.00 0.00 0.45 13 6 0.00 0.00 0.04 0.00 0.00 0.19 0.00 0.00 -0.07 14 1 0.00 0.00 0.61 0.00 0.00 -0.08 0.00 0.00 -0.22 15 1 -0.15 0.45 -0.21 0.28 -0.20 0.44 -0.20 -0.14 -0.15 16 1 0.15 -0.45 -0.21 -0.28 0.20 0.44 0.20 0.14 -0.15 4 5 6 A A A Frequencies -- 303.9857 310.4807 435.5936 Red. masses -- 3.0625 1.1328 3.9889 Frc consts -- 0.1667 0.0643 0.4459 IR Inten -- 0.7877 98.4852 8.4005 Raman Activ -- 0.2248 0.6583 0.1987 Depolar (P) -- 0.2254 0.7500 0.1954 Depolar (U) -- 0.3679 0.8571 0.3269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 0.00 0.00 -0.03 0.01 0.19 0.00 2 6 -0.07 0.04 0.00 0.00 0.00 -0.05 0.08 0.19 0.00 3 6 -0.05 0.05 0.00 0.00 0.00 -0.05 -0.08 0.03 0.00 4 6 -0.04 -0.01 0.00 0.00 0.00 0.03 -0.04 -0.14 0.00 5 6 -0.01 -0.02 0.00 0.00 0.00 0.04 0.00 -0.15 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 -0.02 0.09 0.05 0.00 7 1 -0.08 0.05 0.00 0.00 0.00 -0.06 -0.28 0.06 0.00 8 1 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.09 -0.20 0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.12 0.04 -0.24 0.00 10 1 0.02 -0.02 0.00 0.00 0.00 0.03 0.34 0.03 0.00 11 8 0.10 0.22 0.00 0.00 0.00 -0.04 -0.24 -0.08 0.00 12 1 0.01 0.35 0.00 0.00 0.00 0.96 -0.06 -0.38 0.00 13 6 0.06 -0.29 0.00 0.00 0.00 0.02 0.21 0.00 0.00 14 1 0.40 -0.29 0.00 0.00 0.00 0.17 0.47 0.01 0.00 15 1 -0.04 -0.47 0.00 0.01 0.08 0.00 0.13 -0.15 0.00 16 1 -0.04 -0.47 0.00 -0.01 -0.09 0.00 0.13 -0.15 0.00 7 8 9 A A A Frequencies -- 451.3424 530.6137 550.4712 Red. masses -- 3.0579 4.7574 3.6251 Frc consts -- 0.3670 0.7892 0.6472 IR Inten -- 2.7228 1.0367 0.1397 Raman Activ -- 0.0467 5.5422 0.0229 Depolar (P) -- 0.7500 0.7483 0.7500 Depolar (U) -- 0.8571 0.8560 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.18 -0.01 0.00 0.00 0.00 0.27 2 6 0.00 0.00 0.26 -0.15 0.05 0.00 0.00 0.00 -0.11 3 6 0.00 0.00 -0.19 -0.15 0.13 0.00 0.00 0.00 -0.16 4 6 0.00 0.00 0.02 -0.14 0.13 0.00 0.00 0.00 0.25 5 6 0.00 0.00 0.15 0.17 0.09 0.00 0.00 0.00 -0.21 6 6 0.00 0.00 -0.21 0.19 0.11 0.00 0.00 0.00 0.10 7 1 0.00 0.00 -0.57 -0.06 0.12 0.00 0.00 0.00 -0.37 8 1 0.00 0.00 -0.04 -0.25 -0.01 0.00 0.00 0.00 0.38 9 1 0.00 0.00 0.24 0.24 -0.08 0.00 0.00 0.00 -0.61 10 1 0.00 0.00 -0.55 0.10 0.12 0.00 0.00 0.00 -0.18 11 8 0.00 0.00 -0.03 0.08 -0.23 0.00 0.00 0.00 -0.08 12 1 0.00 0.00 -0.06 0.21 -0.44 0.00 0.00 0.00 -0.07 13 6 0.00 0.00 0.00 -0.18 -0.11 0.00 0.00 0.00 0.01 14 1 0.00 0.00 -0.10 0.07 -0.11 0.00 0.00 0.00 0.12 15 1 -0.20 -0.08 -0.11 -0.25 -0.26 0.01 0.15 0.08 0.08 16 1 0.20 0.08 -0.11 -0.25 -0.26 -0.01 -0.15 -0.08 0.08 10 11 12 A A A Frequencies -- 592.8095 718.0189 761.5595 Red. masses -- 6.5281 3.6328 4.7615 Frc consts -- 1.3517 1.1035 1.6270 IR Inten -- 1.9143 0.1924 7.4112 Raman Activ -- 7.2186 0.1041 20.1102 Depolar (P) -- 0.4494 0.7500 0.1085 Depolar (U) -- 0.6201 0.8571 0.1958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.00 0.00 0.00 0.29 -0.07 -0.14 0.00 2 6 -0.12 0.04 0.00 0.00 0.00 -0.24 -0.06 0.10 0.00 3 6 0.12 0.26 0.00 0.00 0.00 0.16 -0.10 0.27 0.00 4 6 0.30 -0.03 0.00 0.00 0.00 -0.15 -0.07 0.06 0.00 5 6 0.30 -0.06 0.00 0.00 0.00 0.19 0.01 0.00 0.00 6 6 0.07 -0.27 0.00 0.00 0.00 -0.12 -0.13 -0.28 0.00 7 1 0.13 0.25 0.00 0.00 0.00 0.20 -0.18 0.29 0.00 8 1 0.14 -0.25 0.00 0.00 0.00 -0.34 -0.23 -0.15 0.00 9 1 0.21 0.17 0.00 0.00 0.00 -0.07 -0.07 0.17 0.00 10 1 0.15 -0.27 0.00 0.00 0.00 -0.65 -0.34 -0.26 0.00 11 8 -0.22 0.06 0.00 0.00 0.00 -0.03 0.14 -0.12 0.00 12 1 -0.17 -0.03 0.00 0.00 0.00 0.00 0.04 0.05 0.00 13 6 -0.22 -0.04 0.00 0.00 0.00 -0.04 0.24 0.12 0.00 14 1 -0.26 -0.04 0.00 0.00 0.00 0.11 0.37 0.13 0.00 15 1 -0.21 -0.01 0.00 0.25 0.11 0.09 0.21 0.07 0.00 16 1 -0.21 -0.01 0.00 -0.25 -0.11 0.09 0.21 0.07 0.00 13 14 15 A A A Frequencies -- 767.2392 851.7941 866.4907 Red. masses -- 1.2838 4.6322 1.3495 Frc consts -- 0.4452 1.9802 0.5970 IR Inten -- 46.7493 7.0871 1.4318 Raman Activ -- 1.7670 0.9070 5.3580 Depolar (P) -- 0.7500 0.2981 0.7500 Depolar (U) -- 0.8571 0.4593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.03 0.06 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.04 0.10 0.15 0.00 0.00 0.00 -0.08 4 6 0.00 0.00 0.08 0.23 -0.16 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.05 -0.29 -0.10 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.05 -0.10 0.09 0.00 0.00 0.00 0.12 7 1 0.00 0.00 -0.40 -0.15 0.18 0.00 0.00 0.00 0.50 8 1 0.00 0.00 -0.69 0.34 -0.01 0.00 0.00 0.00 0.34 9 1 0.00 0.00 -0.51 -0.40 0.13 0.00 0.00 0.00 -0.34 10 1 0.00 0.00 -0.27 0.10 0.06 0.00 0.00 0.00 -0.69 11 8 0.00 0.00 0.02 0.16 -0.12 0.00 0.00 0.00 0.01 12 1 0.00 0.00 0.04 0.19 -0.16 0.00 0.00 0.00 0.04 13 6 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.03 0.16 0.01 0.00 0.00 0.00 -0.04 15 1 0.03 0.01 0.01 -0.26 -0.23 0.01 -0.07 -0.03 -0.03 16 1 -0.03 -0.01 0.01 -0.26 -0.23 -0.01 0.07 0.03 -0.03 16 17 18 A A A Frequencies -- 934.4603 970.9965 1005.8481 Red. masses -- 1.3357 1.2321 1.5980 Frc consts -- 0.6872 0.6844 0.9526 IR Inten -- 1.6210 0.0237 6.2668 Raman Activ -- 1.1465 0.1670 5.4415 Depolar (P) -- 0.7500 0.7500 0.2539 Depolar (U) -- 0.8571 0.8571 0.4050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 -0.14 0.00 4 6 0.00 0.00 0.07 0.00 0.00 -0.08 0.02 0.00 0.00 5 6 0.00 0.00 0.06 0.00 0.00 0.10 0.06 0.06 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 -0.05 -0.02 -0.06 0.00 7 1 0.00 0.00 0.70 0.00 0.00 -0.29 0.01 -0.15 0.00 8 1 0.00 0.00 -0.41 0.00 0.00 0.51 0.09 0.09 0.00 9 1 0.00 0.00 -0.33 0.00 0.00 -0.69 0.02 0.16 0.00 10 1 0.00 0.00 0.43 0.00 0.00 0.40 -0.14 -0.05 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 13 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.05 0.13 0.00 14 1 0.00 0.00 -0.05 0.00 0.00 0.01 0.68 0.15 0.00 15 1 -0.08 -0.03 -0.03 0.00 0.00 0.00 -0.23 -0.36 0.05 16 1 0.08 0.03 -0.03 0.00 0.00 0.00 -0.23 -0.36 -0.05 19 20 21 A A A Frequencies -- 1067.4238 1070.9583 1133.0864 Red. masses -- 2.1609 1.4644 1.7200 Frc consts -- 1.4507 0.9896 1.3011 IR Inten -- 12.3547 2.0390 0.5427 Raman Activ -- 15.4168 1.2223 4.2474 Depolar (P) -- 0.1103 0.7500 0.7101 Depolar (U) -- 0.1987 0.8571 0.8305 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.00 0.00 -0.02 0.03 0.11 0.00 2 6 0.04 0.00 0.00 0.00 0.00 0.13 0.05 0.07 0.00 3 6 0.08 0.02 0.00 0.00 0.00 -0.03 -0.09 -0.10 0.00 4 6 -0.11 0.17 0.00 0.00 0.00 0.00 0.03 0.03 0.00 5 6 -0.13 -0.09 0.00 0.00 0.00 0.01 0.02 0.06 0.00 6 6 0.06 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 0.00 7 1 0.48 -0.02 0.00 0.00 0.00 0.16 -0.46 -0.05 0.00 8 1 0.06 0.41 0.00 0.00 0.00 0.01 0.19 0.23 0.00 9 1 -0.10 -0.20 0.00 0.00 0.00 -0.02 -0.18 0.51 0.00 10 1 0.58 -0.22 0.00 0.00 0.00 0.04 0.07 -0.14 0.00 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 12 1 0.09 -0.16 0.00 0.00 0.00 0.01 0.22 -0.33 0.00 13 6 -0.04 0.01 0.00 0.00 0.00 -0.15 0.00 -0.08 0.00 14 1 0.06 0.02 0.00 0.00 0.00 0.29 -0.34 -0.09 0.00 15 1 -0.06 -0.07 0.01 0.60 0.17 0.19 0.04 0.11 -0.03 16 1 -0.06 -0.07 -0.01 -0.60 -0.17 0.19 0.04 0.11 0.03 22 23 24 A A A Frequencies -- 1187.0071 1199.0313 1248.0735 Red. masses -- 1.1447 1.3698 2.6267 Frc consts -- 0.9503 1.1603 2.4106 IR Inten -- 14.6516 34.7187 130.7105 Raman Activ -- 4.0661 7.3506 0.2705 Depolar (P) -- 0.4578 0.5129 0.6924 Depolar (U) -- 0.6281 0.6781 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.04 -0.06 0.00 -0.17 0.05 0.00 2 6 -0.04 -0.03 0.00 -0.10 -0.03 0.00 0.18 0.16 0.00 3 6 0.00 -0.01 0.00 -0.06 -0.01 0.00 0.08 -0.05 0.00 4 6 -0.01 -0.04 0.00 0.07 0.02 0.00 -0.09 0.01 0.00 5 6 -0.02 0.06 0.00 -0.01 0.00 0.00 0.06 0.04 0.00 6 6 0.05 0.02 0.00 0.06 0.03 0.00 -0.01 -0.02 0.00 7 1 0.17 -0.04 0.00 -0.39 0.03 0.00 -0.20 0.00 0.00 8 1 -0.25 -0.36 0.00 0.43 0.50 0.00 -0.15 -0.07 0.00 9 1 -0.24 0.58 0.00 0.04 -0.12 0.00 0.18 -0.23 0.00 10 1 0.58 -0.04 0.00 0.40 0.00 0.00 0.15 -0.03 0.00 11 8 0.00 -0.02 0.00 0.00 -0.03 0.00 0.07 -0.12 0.00 12 1 -0.09 0.15 0.00 -0.23 0.35 0.00 -0.38 0.67 0.00 13 6 0.02 0.01 0.00 0.04 0.02 0.00 -0.07 -0.05 0.00 14 1 0.05 0.01 0.00 0.10 0.02 0.00 -0.23 -0.06 0.00 15 1 0.02 0.01 0.00 0.06 0.04 0.00 -0.12 -0.02 -0.04 16 1 0.02 0.01 0.00 0.06 0.04 0.00 -0.12 -0.02 0.04 25 26 27 A A A Frequencies -- 1302.5976 1340.7173 1385.2263 Red. masses -- 2.7363 1.9171 2.4681 Frc consts -- 2.7355 2.0304 2.7904 IR Inten -- 43.1462 4.6392 29.2726 Raman Activ -- 9.9181 3.0514 2.2757 Depolar (P) -- 0.1016 0.4106 0.6503 Depolar (U) -- 0.1844 0.5822 0.7881 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.20 0.00 0.07 -0.06 0.00 0.13 0.12 0.00 2 6 0.18 -0.03 0.00 -0.07 0.16 0.00 0.09 -0.09 0.00 3 6 0.05 0.09 0.00 0.04 -0.02 0.00 -0.16 0.02 0.00 4 6 -0.06 0.01 0.00 -0.06 -0.09 0.00 0.06 0.10 0.00 5 6 -0.08 0.03 0.00 -0.05 0.02 0.00 0.05 -0.17 0.00 6 6 0.08 -0.03 0.00 0.14 -0.03 0.00 -0.08 0.01 0.00 7 1 -0.80 0.21 0.00 0.46 -0.07 0.00 0.26 -0.03 0.00 8 1 -0.14 -0.07 0.00 0.23 0.28 0.00 -0.01 0.02 0.00 9 1 -0.15 0.16 0.00 -0.17 0.29 0.00 -0.19 0.37 0.00 10 1 -0.04 -0.03 0.00 -0.52 0.03 0.00 -0.21 0.02 0.00 11 8 -0.10 0.08 0.00 -0.04 -0.01 0.00 -0.02 -0.05 0.00 12 1 -0.15 0.15 0.00 -0.21 0.28 0.00 -0.39 0.61 0.00 13 6 -0.08 0.01 0.00 0.01 -0.05 0.00 -0.05 0.00 0.00 14 1 0.05 0.01 0.00 -0.06 -0.05 0.00 0.19 0.00 0.00 15 1 -0.08 -0.12 0.04 0.04 0.16 -0.05 0.05 0.00 0.05 16 1 -0.08 -0.12 -0.04 0.04 0.16 0.05 0.05 0.00 -0.05 28 29 30 A A A Frequencies -- 1441.4355 1502.1642 1520.0146 Red. masses -- 1.2503 1.8393 1.0434 Frc consts -- 1.5305 2.4453 1.4203 IR Inten -- 1.2701 12.3623 6.5957 Raman Activ -- 22.3493 6.5202 20.5253 Depolar (P) -- 0.4228 0.7438 0.7500 Depolar (U) -- 0.5944 0.8531 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.13 -0.02 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.00 -0.07 0.08 0.00 0.00 0.00 -0.01 3 6 -0.01 0.02 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.12 0.09 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 -0.07 0.06 0.00 0.00 0.00 0.00 6 6 0.02 0.01 0.00 -0.05 -0.05 0.00 0.00 0.00 0.00 7 1 0.04 0.01 0.00 -0.01 -0.09 0.00 0.00 0.00 0.01 8 1 0.04 0.06 0.00 -0.23 -0.39 0.00 0.00 0.00 0.00 9 1 -0.05 0.11 0.00 0.12 -0.40 0.00 0.00 0.00 0.00 10 1 -0.07 0.02 0.00 0.13 -0.09 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.07 0.00 -0.11 0.15 0.00 0.00 0.00 -0.03 13 6 0.13 0.06 0.00 0.04 -0.05 0.00 0.00 0.00 -0.05 14 1 -0.55 0.02 0.00 0.13 -0.03 0.00 0.00 0.00 0.71 15 1 -0.42 -0.31 -0.21 -0.27 0.26 -0.30 -0.12 -0.48 0.05 16 1 -0.42 -0.31 0.21 -0.27 0.26 0.30 0.12 0.48 0.05 31 32 33 A A A Frequencies -- 1538.0413 1545.1031 1646.4580 Red. masses -- 1.5412 1.9270 5.5997 Frc consts -- 2.1480 2.7105 8.9437 IR Inten -- 20.2171 65.0900 37.8577 Raman Activ -- 7.0153 1.8815 13.2303 Depolar (P) -- 0.7293 0.5824 0.6755 Depolar (U) -- 0.8435 0.7361 0.8064 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 0.09 -0.11 0.00 0.05 0.26 0.00 2 6 -0.09 0.00 0.00 0.06 0.10 0.00 0.08 -0.28 0.00 3 6 0.04 -0.05 0.00 -0.13 0.01 0.00 -0.10 0.13 0.00 4 6 0.06 0.08 0.00 0.04 -0.07 0.00 -0.03 -0.24 0.00 5 6 -0.08 0.02 0.00 0.02 0.08 0.00 -0.12 0.34 0.00 6 6 0.08 -0.05 0.00 -0.12 0.00 0.00 0.09 -0.18 0.00 7 1 -0.18 -0.04 0.00 0.44 -0.06 0.00 0.19 0.10 0.00 8 1 -0.21 -0.27 0.00 0.16 0.06 0.00 0.25 0.10 0.00 9 1 -0.02 -0.15 0.00 0.16 -0.22 0.00 0.22 -0.43 0.00 10 1 -0.23 -0.03 0.00 0.38 -0.06 0.00 -0.14 -0.17 0.00 11 8 0.00 -0.03 0.00 -0.02 0.03 0.00 0.00 -0.04 0.00 12 1 -0.10 0.15 0.00 -0.02 0.02 0.00 -0.16 0.25 0.00 13 6 0.00 0.04 0.00 -0.02 0.02 0.00 -0.01 0.02 0.00 14 1 -0.33 0.02 0.00 -0.38 -0.01 0.00 0.22 0.02 0.00 15 1 0.31 -0.31 0.31 0.20 -0.27 0.22 -0.12 0.04 -0.08 16 1 0.31 -0.31 -0.31 0.20 -0.27 -0.22 -0.12 0.04 0.08 34 35 36 A A A Frequencies -- 1677.6501 3016.2967 3058.2015 Red. masses -- 5.9757 1.0419 1.1009 Frc consts -- 9.9092 5.5850 6.0666 IR Inten -- 7.0930 35.0794 26.3584 Raman Activ -- 17.9786 172.0560 88.6547 Depolar (P) -- 0.7265 0.0541 0.7500 Depolar (U) -- 0.8416 0.1026 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.23 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.33 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.32 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.40 0.10 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.07 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.11 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.35 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.20 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 13 6 0.03 0.01 0.00 0.06 -0.01 0.00 0.00 0.00 0.09 14 1 -0.09 0.00 0.00 0.02 -0.28 0.00 0.00 0.00 0.02 15 1 0.07 -0.05 0.05 -0.34 0.19 0.56 0.37 -0.20 -0.56 16 1 0.07 -0.05 -0.05 -0.34 0.19 -0.56 -0.37 0.20 -0.56 37 38 39 A A A Frequencies -- 3129.4298 3175.7002 3189.7822 Red. masses -- 1.0950 1.0873 1.0880 Frc consts -- 6.3181 6.4608 6.5221 IR Inten -- 11.0080 10.3916 11.8001 Raman Activ -- 54.0879 64.0803 83.4916 Depolar (P) -- 0.6341 0.4665 0.7423 Depolar (U) -- 0.7761 0.6362 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.08 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.03 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 1 0.01 0.05 0.00 0.11 0.90 0.00 0.04 0.31 0.00 8 1 0.01 0.00 0.00 0.29 -0.22 0.00 -0.30 0.23 0.00 9 1 0.00 0.00 0.00 -0.15 -0.06 0.00 0.75 0.33 0.00 10 1 0.00 0.00 0.00 0.01 0.06 0.00 -0.03 -0.28 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.96 0.00 0.00 0.05 0.00 0.00 0.01 0.00 15 1 0.09 -0.04 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 -0.04 0.16 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3206.4818 3216.2451 3768.4548 Red. masses -- 1.0932 1.0958 1.0654 Frc consts -- 6.6225 6.6785 8.9144 IR Inten -- 25.8402 11.1139 41.8471 Raman Activ -- 89.8363 207.0949 70.8660 Depolar (P) -- 0.3658 0.1273 0.2323 Depolar (U) -- 0.5357 0.2258 0.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.06 0.04 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 5 6 -0.02 -0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 6 6 0.01 0.04 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 7 1 -0.03 -0.23 0.00 -0.01 -0.10 0.00 0.00 0.00 0.00 8 1 0.62 -0.47 0.00 0.26 -0.20 0.00 0.00 0.00 0.00 9 1 0.25 0.11 0.00 0.43 0.18 0.00 0.00 0.00 0.00 10 1 -0.05 -0.50 0.00 0.08 0.81 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.87 -0.50 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 557.35299 821.776401367.82007 X 0.99632 0.08570 -0.00002 Y -0.08570 0.99632 -0.00004 Z 0.00001 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15540 0.10540 0.06332 Rotational constants (GHZ): 3.23806 2.19615 1.31943 Zero-point vibrational energy 348214.8 (Joules/Mol) 83.22534 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.87 251.71 380.23 437.37 446.71 (Kelvin) 626.72 649.38 763.43 792.00 852.92 1033.07 1095.71 1103.88 1225.54 1246.69 1344.48 1397.05 1447.19 1535.78 1540.87 1630.26 1707.84 1725.14 1795.70 1874.15 1928.99 1993.03 2073.90 2161.28 2186.96 2212.90 2223.06 2368.88 2413.76 4339.77 4400.06 4502.55 4569.12 4589.38 4613.41 4627.45 5421.96 Zero-point correction= 0.132628 (Hartree/Particle) Thermal correction to Energy= 0.139790 Thermal correction to Enthalpy= 0.140734 Thermal correction to Gibbs Free Energy= 0.101641 Sum of electronic and zero-point Energies= -346.649992 Sum of electronic and thermal Energies= -346.642831 Sum of electronic and thermal Enthalpies= -346.641887 Sum of electronic and thermal Free Energies= -346.680979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.719 27.772 82.278 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.929 Vibrational 85.942 21.811 14.399 Vibration 1 0.622 1.891 2.544 Vibration 2 0.627 1.873 2.382 Vibration 3 0.671 1.738 1.633 Vibration 4 0.695 1.666 1.395 Vibration 5 0.699 1.654 1.360 Vibration 6 0.796 1.393 0.841 Vibration 7 0.810 1.358 0.792 Vibration 8 0.886 1.182 0.586 Vibration 9 0.906 1.139 0.543 Vibration 10 0.950 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.177204D-46 -46.751527 -107.649369 Total V=0 0.179061D+15 14.253000 32.818746 Vib (Bot) 0.141655D-59 -59.848767 -137.806879 Vib (Bot) 1 0.125969D+01 0.100262 0.230862 Vib (Bot) 2 0.115002D+01 0.060704 0.139777 Vib (Bot) 3 0.733417D+00 -0.134649 -0.310041 Vib (Bot) 4 0.624201D+00 -0.204676 -0.471284 Vib (Bot) 5 0.608863D+00 -0.215481 -0.496162 Vib (Bot) 6 0.398252D+00 -0.399843 -0.920671 Vib (Bot) 7 0.379535D+00 -0.420748 -0.968808 Vib (Bot) 8 0.301232D+00 -0.521100 -1.199876 Vib (Bot) 9 0.284959D+00 -0.545218 -1.255411 Vib (Bot) 10 0.253746D+00 -0.595601 -1.371422 Vib (V=0) 0.143140D+02 1.155760 2.661235 Vib (V=0) 1 0.185529D+01 0.268411 0.618040 Vib (V=0) 2 0.175401D+01 0.244032 0.561904 Vib (V=0) 3 0.138764D+01 0.142276 0.327603 Vib (V=0) 4 0.129977D+01 0.113865 0.262185 Vib (V=0) 5 0.128785D+01 0.109867 0.252977 Vib (V=0) 6 0.113922D+01 0.056608 0.130345 Vib (V=0) 7 0.112773D+01 0.052206 0.120208 Vib (V=0) 8 0.108373D+01 0.034921 0.080409 Vib (V=0) 9 0.107550D+01 0.031611 0.072787 Vib (V=0) 10 0.106070D+01 0.025593 0.058931 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441507D+08 7.644938 17.603119 Rotational 0.283337D+06 5.452303 12.554391 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130634 -0.000166168 0.000000225 2 6 0.000037772 0.000131748 -0.000000097 3 6 0.000032904 -0.000130289 -0.000000495 4 6 -0.000156070 0.000097124 -0.000000104 5 6 0.000226087 0.000098833 -0.000000016 6 6 -0.000077794 -0.000188955 0.000000508 7 1 -0.000022928 0.000025158 0.000000103 8 1 -0.000000516 0.000008093 -0.000000062 9 1 -0.000018867 -0.000004614 0.000000050 10 1 0.000022758 0.000058635 0.000000134 11 8 0.000066761 0.000194211 -0.000001293 12 1 0.000028387 -0.000060740 0.000001109 13 6 -0.000012707 -0.000083832 -0.000000881 14 1 -0.000012705 -0.000001754 0.000000828 15 1 0.000008748 0.000010960 -0.000000163 16 1 0.000008803 0.000011592 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226087 RMS 0.000076095 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000131( 1) -0.000166( 17) 0.000000( 33) 2 C 0.000038( 2) 0.000132( 18) 0.000000( 34) 3 C 0.000033( 3) -0.000130( 19) 0.000000( 35) 4 C -0.000156( 4) 0.000097( 20) 0.000000( 36) 5 C 0.000226( 5) 0.000099( 21) 0.000000( 37) 6 C -0.000078( 6) -0.000189( 22) 0.000001( 38) 7 H -0.000023( 7) 0.000025( 23) 0.000000( 39) 8 H -0.000001( 8) 0.000008( 24) 0.000000( 40) 9 H -0.000019( 9) -0.000005( 25) 0.000000( 41) 10 H 0.000023( 10) 0.000059( 26) 0.000000( 42) 11 O 0.000067( 11) 0.000194( 27) -0.000001( 43) 12 H 0.000028( 12) -0.000061( 28) 0.000001( 44) 13 C -0.000013( 13) -0.000084( 29) -0.000001( 45) 14 H -0.000013( 14) -0.000002( 30) 0.000001( 46) 15 H 0.000009( 15) 0.000011( 31) 0.000000( 47) 16 H 0.000009( 16) 0.000012( 32) 0.000000( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000226087 RMS 0.000076095 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 --- 0.00109 0.00264 0.00671 0.01042 0.01329 Eigenvalues --- 0.02020 0.02536 0.02855 0.04055 0.04426 Eigenvalues --- 0.05178 0.05360 0.06029 0.06882 0.08316 Eigenvalues --- 0.08800 0.09718 0.11475 0.12124 0.12339 Eigenvalues --- 0.13316 0.19077 0.19095 0.19996 0.20561 Eigenvalues --- 0.25288 0.27455 0.33473 0.46425 0.52978 Eigenvalues --- 0.67126 0.69185 0.73716 0.78712 0.83348 Eigenvalues --- 0.90434 0.94308 1.05037 1.10115 1.13238 Eigenvalues --- 1.27203 1.29162 Angle between quadratic step and forces= 64.86 degrees. Linear search not attempted -- first point. TrRot= 0.000041 -0.000032 -0.000006 0.000004 0.000001 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.33607 -0.00013 0.00000 -0.00016 -0.00011 -1.33618 Y1 -0.95172 -0.00017 0.00000 -0.00028 -0.00032 -0.95204 Z1 0.00004 0.00000 0.00000 0.00001 0.00000 0.00005 X2 1.32251 0.00004 0.00000 0.00007 0.00012 1.32263 Y2 -0.93162 0.00013 0.00000 0.00026 0.00024 -0.93138 Z2 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00009 X3 2.54054 0.00003 0.00000 0.00002 0.00005 2.54060 Y3 1.41567 -0.00013 0.00000 0.00003 0.00002 1.41569 Z3 -0.00010 0.00000 0.00000 -0.00002 -0.00003 -0.00012 X4 1.18826 -0.00016 0.00000 -0.00011 -0.00009 1.18817 Y4 3.67798 0.00010 0.00000 0.00032 0.00030 3.67828 Z4 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 X5 -1.44974 0.00023 0.00000 0.00035 0.00036 -1.44938 Y5 3.60947 0.00010 0.00000 -0.00003 -0.00008 3.60940 Z5 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 X6 -2.71340 -0.00008 0.00000 0.00002 0.00005 -2.71334 Y6 1.30106 -0.00019 0.00000 -0.00032 -0.00038 1.30069 Z6 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 X7 4.59614 -0.00002 0.00000 -0.00005 -0.00002 4.59612 Y7 1.45570 0.00003 0.00000 0.00047 0.00048 1.45618 Z7 -0.00019 0.00000 0.00000 -0.00002 -0.00003 -0.00022 X8 2.18404 0.00000 0.00000 -0.00013 -0.00013 2.18391 Y8 5.47267 0.00001 0.00000 0.00035 0.00034 5.47301 Z8 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00006 X9 -2.53047 -0.00002 0.00000 -0.00023 -0.00023 -2.53071 Y9 5.35576 0.00000 0.00000 -0.00036 -0.00041 5.35534 Z9 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 X10 -4.76241 0.00002 0.00000 0.00003 0.00006 -4.76234 Y10 1.19675 0.00006 0.00000 0.00103 0.00096 1.19771 Z10 0.00019 0.00000 0.00000 0.00005 0.00005 0.00024 X11 -2.69935 0.00007 0.00000 0.00045 0.00051 -2.69884 Y11 -3.15547 0.00019 0.00000 -0.00007 -0.00013 -3.15559 Z11 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 X12 -1.54690 0.00003 0.00000 0.00038 0.00046 -1.54644 Y12 -4.57776 -0.00006 0.00000 -0.00028 -0.00032 -4.57808 Z12 -0.00025 0.00000 0.00000 0.00028 0.00027 0.00002 X13 2.79125 -0.00001 0.00000 -0.00030 -0.00023 2.79102 Y13 -3.38050 -0.00008 0.00000 -0.00021 -0.00022 -3.38072 Z13 -0.00014 0.00000 0.00000 -0.00003 -0.00004 -0.00018 X14 4.82560 -0.00001 0.00000 -0.00027 -0.00021 4.82539 Y14 -3.01649 0.00000 0.00000 -0.00049 -0.00049 -3.01697 Z14 -0.00056 0.00000 0.00000 0.00029 0.00028 -0.00028 X15 2.38462 0.00001 0.00000 -0.00059 -0.00051 2.38411 Y15 -4.54234 0.00001 0.00000 -0.00014 -0.00016 -4.54249 Z15 1.67495 0.00000 0.00000 -0.00010 -0.00010 1.67484 X16 2.38403 0.00001 0.00000 -0.00016 -0.00009 2.38394 Y16 -4.54262 0.00001 0.00000 0.00017 0.00016 -4.54246 Z16 -1.67490 0.00000 0.00000 -0.00028 -0.00029 -1.67519 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-2.147648D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H8O1|PCUSER|18-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||o-Cresol||0,1|C,-0.7070186858,-0. 5036282015,0.000021596|C,0.6998423811,-0.4929902327,-0.000041299|C,1.3 443969365,0.7491387653,-0.0000506761|C,0.628802168,1.9463032412,0.0000 016829|C,-0.7671715741,1.9100514578,0.0000571307|C,-1.4358669643,0.688 4933042,0.0000622606|H,2.4321732398,0.770324819,-0.0001010007|H,1.1557 451363,2.8960125374,-0.0000044433|H,-1.3390686635,2.8341436314,0.00009 13728|H,-2.5201566343,0.6332918334,0.0000991489|O,-1.4284348611,-1.669 8021961,0.000059395|H,-0.8185851697,-2.4224443508,-0.0001328866|C,1.47 70675774,-1.7888854814,-0.0000762588|H,2.5535971995,-1.5962563825,-0.0 002968597|H,1.2618867036,-2.403701551,0.8863441949|H,1.2615760441,-2.4 038500858,-0.8863213057||Version=x86-Win32-G03RevB.04|State=1-A|HF=-34 6.7826204|RMSD=3.139e-009|RMSF=7.610e-005|Dipole=0.5446766,-0.3683769, -0.0001188|DipoleDeriv=0.3238916,0.5901637,0.0000089,0.541427,0.994794 7,-0.0000203,-0.0000055,-0.0000325,0.1319441,-0.0913211,-0.3528474,-0. 0000026,-0.0751644,-0.0098945,-0.0000019,0.0000288,-0.0000043,-0.07086 74,0.121315,0.0617676,-0.0000098,-0.0704441,0.1068711,0.0000047,-0.000 0165,0.0000019,-0.1194329,-0.1673013,0.1339266,-0.0000003,0.1217154,-0 .0433861,-0.0000024,0.0000015,0.,-0.1402118,0.1578026,-0.0841092,-0.00 00108,0.0514293,0.1094937,0.0000028,-0.000012,0.0000042,-0.1086337,0.0 753112,0.0858318,-0.0000058,-0.1709031,-0.2412078,0.0000054,-0.00002,- 0.0000143,-0.1524241,-0.1300722,-0.0012607,0.0000109,0.0231637,0.05967 23,-0.000003,0.0000148,-0.0000048,0.1020766,0.0113212,-0.0780979,0.000 0032,-0.0693315,-0.0895067,-0.0000009,0.0000059,-0.000001,0.1194694,0. 0098735,0.0867747,0.0000051,0.0842042,-0.0751568,-0.0000063,0.0000061, -0.0000053,0.1101558,-0.0817386,-0.0069979,0.0000067,-0.0160481,0.0639 551,-0.0000003,0.0000075,-0.0000008,0.1235551,-0.5100393,-0.5470672,-0 .0000354,-0.5176418,-1.1297841,0.0000289,-0.0000042,0.0000731,-0.39595 07,0.2401554,0.1160199,0.0000332,0.0898129,0.3012835,-0.0000132,0.0000 081,-0.0000469,0.3120362,0.0751902,-0.0150547,0.0000178,-0.0072101,0.0 768178,0.0000052,0.0000063,0.0000473,0.1366382,-0.1064339,0.0212205,0. 0000343,-0.0728229,0.0475233,0.0000166,0.0000303,-0.0000017,0.0813421, 0.0360424,-0.0050965,0.0596332,0.0439357,-0.0857258,0.0826103,0.022954 5,0.0992159,-0.0648683,0.0360035,-0.0051731,-0.0596884,0.0438778,-0.08 57497,-0.0826257,-0.0230055,-0.0992308,-0.0648286|Polar=84.7104626,-2. 9100414,96.1082749,-0.0022543,0.0011651,32.6110156|PolarDeriv=-1.48153 9,1.4364519,-6.6284041,-0.0001206,-0.0000241,-0.4790844,-3.6864926,-3. 3012594,-3.2738606,-0.0000615,0.0000713,-0.7771877,-0.0000259,-0.00019 68,0.00027,-1.5123677,-2.2793602,0.0000725,2.4810726,-0.535117,8.63877 48,-0.0001826,-0.0001712,-0.2958933,-3.3654757,5.092216,-5.7246078,-0. 00007,-0.000062,-0.2192422,-0.0007487,0.0002181,-0.0007283,0.8776254,- 1.882581,-0.0002153,0.5837345,-0.5111523,1.8412402,0.00015,0.0000503,0 .3506185,1.8814457,-3.860719,-0.4972298,-0.0001287,0.0001267,0.0372567 ,0.0004888,-0.0001447,-0.0001662,2.6170287,0.1217131,-0.000178,1.17460 41,-0.7221652,1.1632724,0.0000733,0.0001892,0.0508105,0.0941627,1.4494 222,1.8899435,-0.0000616,-0.0000951,0.1152229,0.0001333,0.0001857,-0.0 000477,1.7840094,3.3580037,-0.0000367,-1.3838915,-1.3968553,-1.0766127 ,-0.0000566,0.0001163,-0.0365246,1.5197341,-1.4398691,1.0279797,-0.000 0277,-0.0000132,0.0825049,0.0000358,0.0000946,0.0001163,-1.8308436,3.0 054198,0.000289,-0.0164098,0.1188213,-2.0009446,-0.0001065,-0.0000741, -0.3708929,0.7728231,3.2011579,-0.7753262,0.0000495,-0.000105,0.102232 8,-0.000174,0.0002253,0.0000246,-2.7377245,0.4178422,0.0001937,9.90933 17,0.7758137,0.5954758,-0.0003264,-0.0000108,0.3735941,0.4065242,1.583 9038,0.1164729,-0.0000102,-0.0000873,0.021186,-0.0003218,-0.0000143,-0 .0000608,1.6782538,0.1306445,-0.0001551,2.5131921,3.1326592,3.2843425, -0.0000125,-0.0000107,0.1950951,1.7159226,3.5542568,9.2193476,-0.00001 07,-0.0000199,0.3204511,-0.0000492,-0.0000202,-0.0000645,0.7515612,1.4 98497,-0.0000176,-3.0841282,3.3992708,-3.4572674,0.0001226,-0.0001224, -0.2096688,2.1124903,-4.0344546,8.480736,-0.000114,0.0002495,0.3322799 ,0.0000361,-0.0001152,0.0001948,-0.9780358,1.4954519,0.0001224,-11.178 3339,0.2213805,-0.5343333,0.0003216,-0.0000138,-0.3276012,-0.3496985,- 1.505816,0.235263,0.0000005,0.0000627,-0.07587,0.0002348,-0.0000099,-0 .0000323,-1.771605,-0.0511649,0.0001308,-4.8701476,-2.2811897,-4.06408 94,0.000393,-0.0004264,0.1456792,0.675535,-2.1614333,2.2062946,0.00009 31,0.0007955,0.398917,0.0002271,-0.0000572,0.0013206,-1.6817128,-0.954 6002,0.0004493,1.7519771,-1.1422036,3.4311502,-0.0002939,0.0003561,-0. 026052,-0.9084674,0.2693836,-7.7513659,0.0001262,-0.0006944,-0.0696721 ,-0.0003726,0.0001333,-0.001137,0.2187088,-1.3850888,-0.0003607,-5.790 5909,0.8067656,-0.6793824,0.0011941,0.0009199,1.7955807,-0.2331133,-2. 4461929,7.9932114,0.0010156,0.0001409,3.8112554,0.0015999,0.0012445,-0 .0004133,-0.4538748,5.5995167,-0.0012714,8.5713697,-1.1632662,0.525186 2,-0.0012223,0.0000746,0.1647043,0.110769,1.2572794,0.6512656,-0.00006 57,-0.0003555,-0.3313913,-0.0011257,-0.0000298,0.0000063,2.0117216,-0. 8306011,-0.0007465,0.410819,-1.069831,-0.5186765,1.5798833,-0.2117291, -0.6649492,-0.3731324,1.1716706,-6.8986846,-0.6181009,3.3008913,-1.874 0087,0.8590128,-0.8298865,3.3141323,0.5141681,-4.1220031,4.8960165,0.4 0894,-1.0693827,-0.5197316,-1.5798167,0.2108762,-0.6654159,-0.3730269, 1.170454,-6.8994393,0.6173659,-3.3009054,-1.8739346,-0.8589508,0.82837 31,-3.3134149,0.5130872,-4.1216897,-4.8942931|HyperPolar=28.0202612,43 .2396996,54.8147623,108.9439784,-0.0076256,-0.0050024,-0.0071009,0.723 2668,-32.2000979,0.0083638|PG=C01 [X(C7H8O1)]|NImag=0||0.68378356,-0.0 2590371,0.71502644,-0.00002855,0.00001064,0.15290038,-0.29242423,-0.02 477209,0.00001022,0.64780345,0.04882176,-0.12557248,-0.00000207,0.0247 5905,0.67355722,0.00001105,0.00000007,-0.06676645,-0.00002056,0.000002 61,0.15469151,-0.02240960,-0.03346751,0.00000078,-0.16962224,-0.119542 97,0.00000262,0.73313356,-0.08395101,0.03436375,0.00000362,-0.05150465 ,-0.28538305,-0.00000074,-0.01115089,0.67983633,-0.00000073,0.00000192 ,0.00096545,0.00000453,0.00000158,-0.05617183,-0.00002780,0.00000956,0 .12945720,-0.05636400,0.03347153,0.00000213,0.06145737,0.02527077,-0.0 0000124,-0.18305540,0.06212978,0.00000688,0.68851938,0.03309813,-0.014 74758,-0.00000157,-0.02331269,-0.05649837,0.00000017,0.12739461,-0.286 75368,-0.00000962,0.03292024,0.72995328,0.00000272,-0.00000147,-0.0035 0679,-0.00000281,-0.00000185,0.00486927,0.00000784,-0.00000689,-0.0571 7618,-0.00002327,0.00000924,0.11991166,0.07129141,-0.02512893,-0.00000 332,-0.04919727,-0.03034926,0.00000154,-0.03263923,0.07659379,0.000002 83,-0.33981167,-0.03791923,0.00001081,0.69505253,0.02706921,-0.0595185 2,-0.00000181,-0.02602666,-0.01602073,0.00000045,0.02556396,0.03392097 ,-0.00000073,0.02674440,-0.12715956,-0.00000205,-0.02804682,0.72899360 ,-0.00000221,0.00000029,0.00020981,0.00000132,0.00000106,-0.00336537,0 .00000197,-0.00000271,0.00650260,0.00001156,0.00000057,-0.05741992,-0. 00002216,0.00001006,0.12848541,-0.19572890,0.13366956,0.00000764,-0.02 291755,0.02446117,0.00000066,-0.00290531,0.00086196,-0.00000001,-0.023 90953,-0.03009897,0.00000073,-0.18098985,-0.12706600,0.00000289,0.7479 6582,0.05956306,-0.25428015,-0.00000488,0.06696051,0.03376695,-0.00000 199,0.00551443,-0.06343069,-0.00000124,-0.07725832,0.02785552,0.000003 42,-0.06359001,-0.30247568,-0.00000149,0.02422606,0.69707526,0.0000054 6,-0.00000756,-0.06355664,0.00000210,-0.00000079,0.00576669,0.00000025 ,-0.00000100,-0.00403859,-0.00000026,0.00000121,0.00667299,0.00000377, 0.00000141,-0.05352803,-0.00002206,0.00000689,0.11987732,0.00128597,-0 .00246699,0.00000032,-0.01342119,0.00186685,0.00000080,-0.33387608,-0. 00620086,0.00001382,-0.01264296,-0.00296772,0.00000054,0.00048266,0.00 360966,0.00000031,0.00072533,-0.00012348,-0.00000005,0.35632880,-0.000 97823,-0.00477852,-0.00000012,-0.02796013,0.00163200,0.00000120,-0.005 18664,-0.05970027,-0.00000037,0.02848027,0.00563999,-0.00000118,0.0021 2855,-0.00476530,-0.00000026,-0.00023528,-0.00116232,0.00000002,0.0056 6214,0.06060057,0.00000013,-0.00000006,0.00669750,0.00000041,-0.000000 23,0.00298857,0.00001392,-0.00000020,-0.03502518,0.00000114,0.00000022 ,0.00226651,0.00000031,-0.00000033,0.00659789,-0.00000004,-0.00000013, -0.00051818,-0.00001526,0.00000037,0.02513175,-0.00103300,0.00114351,0 .00000006,-0.00140486,0.00272998,0.00000032,0.01190776,0.01615772,-0.0 0000019,-0.12570614,-0.11891758,0.00000199,-0.01018680,-0.03000831,0., -0.00553653,0.00169262,0.00000050,0.00091977,-0.00047338,-0.00000021,0 .12982666,0.00101298,0.00021494,-0.00000002,0.00414966,-0.00210864,-0. 00000030,-0.01583338,-0.01943640,0.00000035,-0.11884450,-0.27406978,0. 00000087,0.00176331,0.00325466,-0.00000003,0.00024772,0.00150212,-0.00 000009,0.00028028,0.00098283,0.00000007,0.12834644,0.28988448,0.000000 07,-0.00000006,-0.00053913,0.00000051,-0.00000025,0.00677793,-0.000000 73,-0.00000111,0.00043340,0.00000204,0.00000090,-0.03082132,0.00000049 ,0.00000129,0.00066994,0.00000041,-0.00000017,0.00661678,-0.00000020,0 .00000010,-0.00377900,-0.00000231,-0.00000091,0.02399786,-0.00122311,- 0.00287329,0.00000034,-0.00058488,-0.00095497,-0.00000005,-0.00577497, -0.00188426,0.00000045,-0.01076341,0.02923156,0.00000091,-0.13777156,0 .12466853,0.00000551,0.01182717,-0.01440161,-0.00000053,-0.00078554,0. 00155530,0.00000009,0.00110674,-0.00041728,-0.00000021,0.14227401,-0.0 0398931,-0.00173999,0.,-0.00084557,-0.00001953,0.00000003,-0.00046228, 0.00150985,-0.00000004,-0.00212345,0.00452808,0.00000012,0.12438859,-0 .26178324,-0.00000785,0.01686094,-0.01947734,-0.00000086,-0.00016356,0 .00011838,0.,0.00040554,0.00078603,0.00000003,-0.13469579,0.27684162,0 .00000033,-0.00000003,0.00767875,-0.00000007,0.,-0.00067786,0.00000046 ,0.00000008,0.00677892,0.00000076,-0.00000114,0.00225835,0.00000527,-0 .00000787,-0.03522965,-0.00000009,0.00000026,0.00213183,0.00000006,-0. 00000007,0.00032646,-0.00000019,0.00000009,-0.00374100,-0.00000624,0.0 0000855,0.02532486,-0.01488962,-0.00431478,0.00000066,0.00025038,0.003 06178,0.00000018,0.00078621,0.00036329,-0.00000004,0.00120555,-0.00279 096,0.00000015,-0.00982074,0.00146431,0.00000050,-0.34158869,-0.010452 08,0.00001039,-0.00010165,0.00001774,-0.00000003,-0.00056738,0.0001511 0,0.00000003,0.00087099,-0.00021578,-0.00000018,0.36290496,0.02844127, 0.00566283,-0.00000102,0.00156577,-0.00480117,-0.00000014,0.00005494,- 0.00146366,-0.00000002,-0.00163710,-0.00483060,-0.00000009,-0.02902064 ,0.00446903,0.00000111,-0.01252523,-0.06039161,0.00000011,-0.00001468, 0.00020068,0.00000002,-0.00152428,0.00006505,0.00000005,0.00053046,0.0 0112683,0.00000006,0.01343482,0.05722601,0.00000129,0.00000040,0.00419 267,0.00000030,-0.00000030,0.00561566,-0.00000001,-0.00000002,-0.00031 789,0.00000020,-0.00000010,0.00680914,-0.00000011,-0.00000001,0.001231 01,0.00001042,-0.00000015,-0.03310899,-0.00000003,0.,-0.00081297,0.000 00002,-0.00000001,0.00060387,-0.00000016,0.00000010,-0.00405702,-0.000 01152,-0.00000007,0.02405647,-0.16581303,-0.06087886,0.00001354,-0.029 21650,-0.04774273,0.00000230,-0.00500160,0.00906264,0.00000104,0.00265 828,-0.00447187,-0.00000011,-0.00759568,0.00219063,0.00000007,0.020492 11,0.01555970,-0.00000040,-0.00103497,-0.00200756,-0.00000007,0.000276 59,-0.00024741,-0.00000012,0.00073551,0.00094806,-0.00000003,0.0013346 5,-0.00063038,-0.00000033,0.41773358,-0.11530708,-0.24644756,0.0000051 7,-0.01601788,-0.01252071,0.00000102,0.00257492,-0.00100049,-0.0000001 2,-0.00587923,-0.00279450,0.00000017,0.00765135,0.00385076,-0.00000084 ,-0.02211623,-0.05806596,0.00000106,-0.00041256,-0.00032825,0.,-0.0002 6303,-0.00002292,0.00000014,-0.00053139,-0.00157618,-0.00000004,-0.000 53369,0.00223069,0.00000020,-0.10364360,0.61482098,0.00000956,-0.00000 621,-0.04044730,0.00000136,0.00000183,0.00796805,0.00000016,0.00000006 ,0.00708348,0.00000064,0.00000037,-0.00102480,0.00000047,-0.00000138,0 .00480379,-0.00000203,-0.00000113,0.00619109,0.,0.00000006,0.00004912, -0.00000006,0.,-0.00071703,-0.00000013,-0.00000022,0.00021452,-0.00000 019,0.00000015,-0.00335087,-0.00007952,0.00007351,0.02436472,0.0151982 6,-0.02151562,-0.00000542,-0.00090082,-0.00444716,-0.00000009,-0.00015 876,-0.00013959,0.00000002,-0.00069685,0.00002738,-0.00000003,0.001210 66,0.00014075,0.00000025,-0.00210619,-0.00443148,0.00000058,0.00000144 ,-0.00013899,0.,-0.00002995,0.00010430,0.00000002,-0.00009720,-0.00021 163,-0.00000005,0.00021802,-0.00025901,-0.00000006,-0.23755176,0.24944 389,0.00006906,0.22734705,0.02727275,-0.03827870,-0.00000707,0.0023380 6,0.00270558,0.00000027,0.00079716,-0.00128869,0.00000015,-0.00023565, 0.00074500,-0.00000003,0.00203196,-0.00078311,0.00000022,-0.00623746,- 0.00357565,-0.00000063,0.00017112,0.00038011,0.00000004,-0.00005781,0. 00007464,-0.00000004,-0.00035155,-0.00034641,0.00000008,-0.00010257,0. 00029524,-0.00000011,0.19449593,-0.30313176,-0.00006718,-0.21946402,0. 34109207,-0.00000036,0.00000378,-0.00335306,0.00000026,0.00000011,0.00 006974,0.00000043,-0.00000025,-0.00041226,-0.00000037,-0.00000018,-0.0 0011163,0.00000007,0.00000066,0.00185873,0.00000064,0.00000053,0.00185 479,0.00000003,0.00000009,0.00000584,0.,0.00000002,-0.00007601,0.00000 004,0.00000011,-0.00013753,0.,-0.00000003,-0.00070316,0.00006360,-0.00 007980,-0.00190756,-0.00006447,0.00007415,0.00343628,-0.02153025,0.025 66546,0.00000076,-0.12242280,0.05633993,0.00000155,0.01113591,-0.00711 606,-0.00000023,-0.00040358,-0.00338907,0.00000087,-0.00104519,-0.0014 2237,0.,-0.00548077,-0.00139059,0.00000058,0.00057827,-0.00194389,-0.0 0000066,0.00052523,-0.00092646,-0.00000005,0.00008790,0.00009307,-0.00 000014,-0.00044289,0.00140577,0.00000004,0.00143974,0.00804564,-0.0000 0019,0.00098122,-0.00123529,0.00000056,0.56554249,0.00981023,0.0008963 7,-0.00000098,0.04888041,-0.17501880,-0.00000184,0.01559349,-0.0306402 6,-0.00000054,-0.00365805,-0.00021557,0.00000008,0.00020351,-0.0011973 6,-0.00000009,-0.00308370,0.00177559,0.00000037,0.00162524,0.00149319, 0.00000003,0.00054987,-0.00058977,0.,0.00008698,0.00008776,-0.00000003 ,-0.00050602,0.00065498,0.00000006,-0.00382459,-0.00075777,-0.00000045 ,-0.00105161,0.00155112,0.00000146,0.03840510,0.50206288,0.00000196,0. 00000090,0.00286443,0.00000255,-0.00000351,-0.07007541,0.00000002,-0.0 0000078,0.00274183,-0.00000024,-0.00000027,0.00786023,0.00000018,0.000 00080,-0.00088011,0.00000107,-0.00000081,0.00600048,-0.00000004,0.0000 0031,-0.00441057,0.00000005,-0.00000004,0.00059230,-0.00000001,-0.0000 0002,-0.00100773,0.00000002,-0.00000010,0.00000476,0.00000072,-0.00000 284,-0.00484758,-0.00000303,0.00000042,0.00348021,-0.00000894,-0.00000 474,0.53449914,-0.00054899,0.00234666,0.00000050,-0.01650318,-0.002471 93,0.00000246,0.00098431,-0.00308424,-0.00000042,0.00001607,0.00050971 ,-0.00000023,0.00037441,-0.00004166,-0.00000004,-0.00086649,-0.0005444 4,-0.00000003,0.00094454,0.00082181,0.00000024,0.00000478,0.00002070,0 .00000002,0.00006026,0.00004045,0.00000005,-0.00009924,0.00026272,0.,0 .00063197,0.00068006,0.00000008,0.00034562,0.00032413,-0.00000020,-0.3 0975846,-0.04910975,0.00005384,0.33508535,0.00123323,-0.00653088,-0.00 000026,0.03087050,0.00511203,-0.00000584,0.00171961,0.00149979,0.00000 006,0.00002926,0.00004552,-0.00000004,-0.00014973,0.00000768,-0.000000 07,0.00145136,0.00088468,0.00000023,-0.00082332,-0.00043148,0.,-0.0000 2605,0.00004995,0.00000003,-0.00006532,-0.00000848,0.00000002,0.000228 15,-0.00044107,0.,-0.00052660,0.00029574,-0.00000015,0.00059013,0.0000 7530,0.00000008,-0.05269513,-0.05691447,0.00001074,0.05311675,0.063997 36,-0.00000016,-0.00000087,0.00097849,-0.00000056,0.00000051,-0.001055 10,0.00000005,0.00000037,-0.00015075,0.00000009,-0.00000012,-0.0001569 3,-0.00000021,-0.00000019,0.00008967,-0.00000007,0.00000040,0.00024212 ,-0.00000017,-0.00000015,0.00031350,0.,0.,-0.00005569,-0.00000001,0.,0 .00002511,0.,0.,-0.00016980,-0.00000048,0.00000068,0.00081415,0.000000 84,0.00000004,-0.00146925,0.00005444,0.00000982,-0.04744317,-0.0000586 2,-0.00001148,0.04658804,0.00020298,0.00251352,-0.00034084,0.00454890, 0.00909859,-0.01489587,-0.00125196,-0.00006946,-0.00036983,-0.00025197 ,0.00034332,0.00042819,0.00032339,0.00058037,-0.00016003,0.00050966,-0 .00066250,0.00095975,0.00029774,0.00012905,0.00005031,-0.00005143,0.00 009624,0.00011354,0.00001904,-0.00001463,-0.00005463,-0.00003032,-0.00 004217,-0.00003983,0.00045610,-0.00184633,0.00038667,-0.00187987,0.000 12713,-0.00128730,-0.05958894,-0.02693881,0.04049267,-0.00533030,-0.01 747407,0.02797713,0.06098149,-0.00309631,-0.00213434,-0.00046464,-0.00 453741,-0.01941388,0.02084832,0.00321476,-0.00101614,0.00097998,0.0002 9515,-0.00084876,-0.00148962,-0.00027813,-0.00039658,0.00013933,-0.000 20801,-0.00000058,-0.00065684,-0.00002112,0.00005909,0.00074130,0.0001 2233,-0.00029354,-0.00013120,0.00005131,-0.00002370,0.00012879,0.00009 734,-0.00000161,0.00005318,0.00085859,0.00272317,-0.00037606,0.0006759 6,0.00024276,0.00105663,-0.02989543,-0.12157640,0.11253180,-0.00143450 ,-0.00382033,0.00523039,0.02951264,0.13515646,0.00170650,0.00210404,0. 00084075,-0.00254369,-0.00030521,0.00468401,-0.00026113,-0.00090512,-0 .00033502,-0.00031018,-0.00002699,-0.00021532,0.00017824,0.00011478,-0 .00001288,-0.00019870,-0.00028167,-0.00030192,-0.00004534,-0.00007180, 0.00008434,-0.00000707,-0.00000813,0.00001854,-0.00001545,-0.00001075, 0.00005599,-0.00004419,0.00006232,0.00000356,-0.00025417,-0.00160162,0 .00040329,-0.00153745,0.00025505,-0.00126788,0.04299435,0.11108346,-0. 21472506,0.00016913,-0.00126594,0.00071963,-0.04654058,-0.12386289,0.2 3255977,0.00020255,0.00251154,0.00034119,0.00455542,0.00909915,0.01489 433,-0.00125260,-0.00006815,0.00036968,-0.00025114,0.00034315,-0.00042 830,0.00032293,0.00058000,0.00016006,0.00050972,-0.00066186,-0.0009600 5,0.00029787,0.00012922,-0.00005029,-0.00005146,0.00009629,-0.00011351 ,0.00001905,-0.00001464,0.00005470,-0.00003025,-0.00004224,0.00003979, 0.00045498,-0.00184484,-0.00038588,-0.00188089,0.00012611,0.00128707,- 0.05961789,-0.02698231,-0.04054084,-0.00534065,-0.01747875,-0.02797224 ,0.00104548,0.00464285,0.00670975,0.06101688,-0.00309696,-0.00213559,0 .00046499,-0.00454687,-0.01941642,-0.02084329,0.00321579,-0.00101736,- 0.00098091,0.00029492,-0.00084899,0.00148932,-0.00027831,-0.00039659,- 0.00013930,-0.00020787,-0.00000014,0.00065649,-0.00002099,0.00005931,- 0.00074111,0.00012243,-0.00029365,0.00013121,0.00005133,-0.00002368,-0 .00012874,0.00009736,-0.00000161,-0.00005319,0.00085805,0.00272475,0.0 0037678,0.00067669,0.00024251,-0.00105736,-0.02994068,-0.12161148,-0.1 1253186,-0.00143645,-0.00382134,-0.00522942,0.00464709,0.01134438,0.01 472048,0.02956447,0.13519590,-0.00170705,-0.00210579,0.00084111,0.0025 4414,0.00030650,0.00468058,0.00026118,0.00090513,-0.00033519,0.0003101 0,0.00002732,-0.00021526,-0.00017817,-0.00011507,-0.00001291,0.0001985 5,0.00028214,-0.00030175,0.00004521,0.00007178,0.00008442,0.00000707,0 .00000814,0.00001855,0.00001544,0.00001076,0.00005600,0.00004421,-0.00 006233,0.00000355,0.00025397,0.00160330,0.00040293,0.00153984,-0.00025 535,-0.00126725,-0.04304292,-0.11108661,-0.21465374,-0.00016678,0.0012 7265,0.00072996,-0.00671934,-0.01472848,-0.02251180,0.04659454,0.12386 592,0.23248080||0.00013063,0.00016617,-0.00000022,-0.00003777,-0.00013 175,0.00000010,-0.00003290,0.00013029,0.00000049,0.00015607,-0.0000971 2,0.00000010,-0.00022609,-0.00009883,0.00000002,0.00007779,0.00018896, -0.00000051,0.00002293,-0.00002516,-0.00000010,0.00000052,-0.00000809, 0.00000006,0.00001887,0.00000461,-0.00000005,-0.00002276,-0.00005863,- 0.00000013,-0.00006676,-0.00019421,0.00000129,-0.00002839,0.00006074,- 0.00000111,0.00001271,0.00008383,0.00000088,0.00001270,0.00000175,-0.0 0000083,-0.00000875,-0.00001096,0.00000016,-0.00000880,-0.00001159,-0. 00000015|||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 1 hours 5 minutes 38.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 10:37:13 2010.